Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87855/Gau-22264.inp" -scrdir="/home/scan-user-1/run/87855/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22265. 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 11-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6496745.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,tight,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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=1,7=10,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/5=1,7=10,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60896 -0.25036 0.16544 C -1.1267 1.18189 0.16622 H -0.98229 -0.79804 1.06802 H -1.76281 1.36369 1.06972 C 1.57257 2.22281 2.02579 H 2.36802 2.99713 1.87852 H 1.04715 2.45911 2.98605 C 2.1944 0.83421 2.09281 H 3.30654 0.90157 1.98056 H 1.98488 0.36315 3.0869 C 0.05735 2.16658 0.16543 H 0.65542 2.00453 -0.70689 H -0.31346 3.17027 0.16224 C 0.93104 -0.25036 0.16544 H 1.2877 0.25575 -0.70723 H 1.2877 -1.25916 0.16346 Add virtual bond connecting atoms C11 and C5 Dist= 4.54D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.81D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5229 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1198 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.54 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.1198 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.54 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1198 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1198 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.523 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.4 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1198 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.547 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.2554 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 109.8743 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 109.474 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 110.2558 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 109.8736 calculate D2E/DX2 analytically ! ! A6 A(4,2,11) 109.4724 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 107.4666 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.2564 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 111.2676 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.2576 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 111.9267 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 105.6958 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 110.2578 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 110.2562 calculate D2E/DX2 analytically ! ! A15 A(5,8,14) 98.7676 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 107.4643 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 116.2557 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 113.5676 calculate D2E/DX2 analytically ! ! A19 A(2,11,5) 120.0 calculate D2E/DX2 analytically ! ! A20 A(2,11,12) 109.4712 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 109.4712 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 106.416 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 101.4862 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 109.4713 calculate D2E/DX2 analytically ! ! A25 A(1,14,8) 119.7372 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 109.4712 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 109.4712 calculate D2E/DX2 analytically ! ! A28 A(8,14,15) 104.5019 calculate D2E/DX2 analytically ! ! A29 A(8,14,16) 103.7404 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0547 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,11) 120.8001 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,4) -120.693 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 0.0524 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,8) 60.6016 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,15) -59.9192 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,16) -179.9191 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,8) -60.6162 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) 178.863 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) 58.863 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,5) -63.597 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,12) 59.787 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,13) 179.787 calculate D2E/DX2 analytically ! ! D14 D(4,2,11,5) 57.6199 calculate D2E/DX2 analytically ! ! D15 D(4,2,11,12) -178.9961 calculate D2E/DX2 analytically ! ! D16 D(4,2,11,13) -58.9961 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) 0.0487 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 118.5509 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,14) -122.2304 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -118.4563 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) 0.0458 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,14) 119.2646 calculate D2E/DX2 analytically ! ! D23 D(11,5,8,9) 120.4011 calculate D2E/DX2 analytically ! ! D24 D(11,5,8,10) -121.0968 calculate D2E/DX2 analytically ! ! D25 D(11,5,8,14) -1.878 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,2) -179.3235 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,12) 55.8317 calculate D2E/DX2 analytically ! ! D28 D(6,5,11,13) -58.6541 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,2) -59.0663 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,12) 176.0889 calculate D2E/DX2 analytically ! ! D31 D(7,5,11,13) 61.6031 calculate D2E/DX2 analytically ! ! D32 D(8,5,11,2) 60.9876 calculate D2E/DX2 analytically ! ! D33 D(8,5,11,12) -63.8572 calculate D2E/DX2 analytically ! ! D34 D(8,5,11,13) -178.343 calculate D2E/DX2 analytically ! ! D35 D(5,8,14,1) -55.6744 calculate D2E/DX2 analytically ! ! D36 D(5,8,14,15) 67.3008 calculate D2E/DX2 analytically ! ! D37 D(5,8,14,16) -178.0102 calculate D2E/DX2 analytically ! ! D38 D(9,8,14,1) -173.4959 calculate D2E/DX2 analytically ! ! D39 D(9,8,14,15) -50.5207 calculate D2E/DX2 analytically ! ! D40 D(9,8,14,16) 64.1683 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,1) 61.0352 calculate D2E/DX2 analytically ! ! D42 D(10,8,14,15) -175.9896 calculate D2E/DX2 analytically ! ! D43 D(10,8,14,16) -61.3006 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608964 -0.250356 0.165437 2 6 0 -1.126702 1.181886 0.166218 3 1 0 -0.982288 -0.798040 1.068024 4 1 0 -1.762813 1.363695 1.069715 5 6 0 1.572568 2.222808 2.025794 6 1 0 2.368021 2.997132 1.878524 7 1 0 1.047151 2.459107 2.986048 8 6 0 2.194398 0.834208 2.092814 9 1 0 3.306544 0.901574 1.980555 10 1 0 1.984882 0.363149 3.086898 11 6 0 0.057350 2.166579 0.165430 12 1 0 0.655423 2.004528 -0.706893 13 1 0 -0.313462 3.170266 0.162235 14 6 0 0.931036 -0.250356 0.165437 15 1 0 1.287702 0.255755 -0.707226 16 1 0 1.287703 -1.259160 0.163464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522948 0.000000 3 H 1.119818 2.180417 0.000000 4 H 2.180424 1.119821 2.298330 0.000000 5 C 3.786364 3.439128 4.070644 3.574483 0.000000 6 H 4.726869 4.294206 5.126872 4.515095 1.119826 7 H 4.247324 3.782641 4.290274 3.573257 1.119817 8 C 3.570700 3.855173 3.715611 4.121482 1.522950 9 H 4.466856 4.798340 4.702710 5.171225 2.180454 10 H 3.954663 4.345418 3.772043 4.372109 2.180431 11 C 2.507100 1.540000 3.268714 2.185257 2.400000 12 H 2.728395 2.148263 3.699570 3.068366 2.890740 13 H 3.433364 2.148263 4.124953 2.487537 2.815606 14 C 1.540000 2.507111 2.185276 3.267981 3.160543 15 H 2.148263 2.729464 3.068363 3.700094 3.379326 16 H 2.148263 3.433375 2.486709 4.123870 3.958980 6 7 8 9 10 6 H 0.000000 7 H 1.805762 0.000000 8 C 2.180437 2.180446 0.000000 9 H 2.298391 2.922633 1.119825 0.000000 10 H 2.923154 2.298380 1.119820 1.805737 0.000000 11 C 2.993946 3.003526 3.171277 3.930926 3.937349 12 H 3.256169 3.741378 3.402419 3.932853 4.342170 13 H 3.188413 3.214178 3.933659 4.643027 4.660037 14 C 3.942813 3.912866 2.546987 3.203847 3.165741 15 H 3.920247 4.307308 2.999488 3.423006 3.859141 16 H 4.714291 4.674437 2.987755 3.470780 3.415321 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.570001 2.433398 3.639979 0.000000 15 H 2.434450 1.859566 3.437160 1.070000 0.000000 16 H 3.639981 3.436416 4.709941 1.070000 1.747303 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 1.693266 0.738722 0.338909 2 6 0 1.650795 -0.783601 0.329074 3 1 0 1.618865 1.121863 1.388509 4 1 0 1.553772 -1.175497 1.373585 5 6 0 -1.784423 -0.748994 0.168810 6 1 0 -2.535649 -1.181352 -0.540230 7 1 0 -2.014599 -1.150662 1.188452 8 6 0 -1.873220 0.771365 0.168566 9 1 0 -2.670252 1.113094 -0.539931 10 1 0 -2.147797 1.143855 1.188299 11 6 0 0.456913 -1.268578 -0.514161 12 1 0 0.558680 -0.908628 -1.516647 13 1 0 0.435365 -2.338346 -0.519769 14 6 0 0.527821 1.300384 -0.496480 15 1 0 0.610087 0.950186 -1.504197 16 1 0 0.564617 2.369703 -0.486372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5880133 2.4817250 1.8715397 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.3768682126 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.91D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.357728885 A.U. after 19 cycles NFock= 19 Conv=0.83D-09 -V/T= 2.0141 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.28D-01 1.80D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.56D-02 5.48D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.15D-04 3.09D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.28D-07 1.51D-04. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.31D-10 3.11D-06. 28 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.83D-13 7.27D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 253 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.21771 -10.21649 -10.21166 -10.21093 -10.20046 Alpha occ. eigenvalues -- -10.20007 -0.77714 -0.73145 -0.68428 -0.62103 Alpha occ. eigenvalues -- -0.57468 -0.51141 -0.46568 -0.43952 -0.39364 Alpha occ. eigenvalues -- -0.38759 -0.37255 -0.35063 -0.34298 -0.31839 Alpha occ. eigenvalues -- -0.31164 -0.23227 -0.22462 Alpha virt. eigenvalues -- -0.07687 -0.05522 0.02873 0.09733 0.11480 Alpha virt. eigenvalues -- 0.12059 0.12600 0.15818 0.17661 0.19099 Alpha virt. eigenvalues -- 0.20239 0.20741 0.23010 0.24354 0.25812 Alpha virt. eigenvalues -- 0.29483 0.32485 0.47471 0.49298 0.55853 Alpha virt. eigenvalues -- 0.56413 0.57173 0.58775 0.59946 0.62229 Alpha virt. eigenvalues -- 0.63314 0.65552 0.67097 0.68038 0.70861 Alpha virt. eigenvalues -- 0.73209 0.74965 0.79892 0.81439 0.84058 Alpha virt. eigenvalues -- 0.84277 0.86121 0.88358 0.89728 0.90254 Alpha virt. eigenvalues -- 0.92304 0.93466 0.94057 0.96871 0.99189 Alpha virt. eigenvalues -- 1.00481 1.07278 1.14553 1.23825 1.32664 Alpha virt. eigenvalues -- 1.42474 1.43560 1.49412 1.51549 1.66005 Alpha virt. eigenvalues -- 1.66955 1.67738 1.80205 1.81046 1.82659 Alpha virt. eigenvalues -- 1.94144 1.96416 1.96929 2.00486 2.04256 Alpha virt. eigenvalues -- 2.06962 2.08227 2.10257 2.11691 2.16215 Alpha virt. eigenvalues -- 2.18891 2.25847 2.29708 2.37897 2.38430 Alpha virt. eigenvalues -- 2.40404 2.42343 2.56275 2.60191 2.61986 Alpha virt. eigenvalues -- 2.76690 4.03905 4.10324 4.22824 4.31357 Alpha virt. eigenvalues -- 4.38303 4.56064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078740 0.421763 0.363573 -0.047502 -0.008943 0.000093 2 C 0.421763 5.079176 -0.047574 0.363424 -0.000131 0.000026 3 H 0.363573 -0.047574 0.585944 -0.005610 -0.000214 0.000004 4 H -0.047502 0.363424 -0.005610 0.586428 0.000919 -0.000021 5 C -0.008943 -0.000131 -0.000214 0.000919 5.099632 0.363721 6 H 0.000093 0.000026 0.000004 -0.000021 0.363721 0.581161 7 H 0.000270 -0.000873 0.000023 0.000153 0.367452 -0.047939 8 C 0.000914 -0.007783 0.000807 -0.000214 0.432086 -0.039765 9 H 0.000020 0.000065 -0.000011 0.000003 -0.039907 -0.008276 10 H -0.000500 0.000229 0.000070 0.000016 -0.039672 0.005770 11 C -0.061965 0.493384 0.005026 -0.049029 0.145845 -0.004003 12 H -0.008493 -0.040800 0.000047 0.004906 -0.004338 -0.000219 13 H 0.007441 -0.039346 -0.000168 -0.004691 -0.013019 0.000483 14 C 0.499708 -0.062640 -0.048828 0.004977 -0.011576 0.000712 15 H -0.041260 -0.008613 0.004896 0.000043 -0.000863 0.000020 16 H -0.039585 0.007251 -0.004623 -0.000171 0.000550 -0.000015 7 8 9 10 11 12 1 C 0.000270 0.000914 0.000020 -0.000500 -0.061965 -0.008493 2 C -0.000873 -0.007783 0.000065 0.000229 0.493384 -0.040800 3 H 0.000023 0.000807 -0.000011 0.000070 0.005026 0.000047 4 H 0.000153 -0.000214 0.000003 0.000016 -0.049029 0.004906 5 C 0.367452 0.432086 -0.039907 -0.039672 0.145845 -0.004338 6 H -0.047939 -0.039765 -0.008276 0.005770 -0.004003 -0.000219 7 H 0.581149 -0.039779 0.005815 -0.009202 -0.005771 0.000247 8 C -0.039779 5.114538 0.364193 0.367212 -0.012921 -0.000819 9 H 0.005815 0.364193 0.581069 -0.048998 0.000638 0.000036 10 H -0.009202 0.367212 -0.048998 0.581201 0.000747 -0.000004 11 C -0.005771 -0.012921 0.000638 0.000747 5.094532 0.368256 12 H 0.000247 -0.000819 0.000036 -0.000004 0.368256 0.572273 13 H 0.000298 0.000628 -0.000016 -0.000021 0.345497 -0.043821 14 C 0.000795 0.128211 -0.002047 -0.003755 -0.036210 -0.003011 15 H 0.000000 -0.002864 -0.000130 0.000143 -0.002777 -0.000112 16 H -0.000020 -0.009983 0.000249 0.000204 0.001851 0.000089 13 14 15 16 1 C 0.007441 0.499708 -0.041260 -0.039585 2 C -0.039346 -0.062640 -0.008613 0.007251 3 H -0.000168 -0.048828 0.004896 -0.004623 4 H -0.004691 0.004977 0.000043 -0.000171 5 C -0.013019 -0.011576 -0.000863 0.000550 6 H 0.000483 0.000712 0.000020 -0.000015 7 H 0.000298 0.000795 0.000000 -0.000020 8 C 0.000628 0.128211 -0.002864 -0.009983 9 H -0.000016 -0.002047 -0.000130 0.000249 10 H -0.000021 -0.003755 0.000143 0.000204 11 C 0.345497 -0.036210 -0.002777 0.001851 12 H -0.043821 -0.003011 -0.000112 0.000089 13 H 0.605143 0.001956 0.000102 -0.000078 14 C 0.001956 5.098897 0.367799 0.346811 15 H 0.000102 0.367799 0.573552 -0.044311 16 H -0.000078 0.346811 -0.044311 0.601294 Mulliken charges: 1 1 C -0.164275 2 C -0.157560 3 H 0.146639 4 H 0.146370 5 C -0.291542 6 H 0.148249 7 H 0.147384 8 C -0.294460 9 H 0.147296 10 H 0.146560 11 C -0.283099 12 H 0.155763 13 H 0.139612 14 C -0.281798 15 H 0.154375 16 H 0.140486 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017636 2 C -0.011190 5 C 0.004091 8 C -0.000604 11 C 0.012276 14 C 0.013063 APT charges: 1 1 C -0.134455 2 C -0.142901 3 H 0.312933 4 H 0.311646 5 C -1.065584 6 H 0.585185 7 H 0.515603 8 C -1.065876 9 H 0.597388 10 H 0.524339 11 C -1.090897 12 H 0.388296 13 H 0.490342 14 C -1.117072 15 H 0.387011 16 H 0.504043 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.178479 2 C 0.168745 5 C 0.035204 8 C 0.055851 11 C -0.212260 14 C -0.226019 Electronic spatial extent (au): = 715.2459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4616 Y= -0.1253 Z= 0.3045 Tot= 1.4983 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2545 YY= -39.5674 ZZ= -36.2102 XY= 0.2599 XZ= 0.0702 YZ= -0.0330 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2438 YY= -1.5567 ZZ= 1.8005 XY= 0.2599 XZ= 0.0702 YZ= -0.0330 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.6330 YYY= -0.3136 ZZZ= 1.4636 XYY= -2.3703 XXY= 0.0231 XXZ= 1.9075 XZZ= -0.2666 YZZ= -0.0763 YYZ= 0.6061 XYZ= -0.1586 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -570.9782 YYYY= -309.3127 ZZZZ= -109.9191 XXXY= -0.9493 XXXZ= 4.0406 YYYX= 2.1773 YYYZ= -0.1584 ZZZX= -2.0621 ZZZY= -0.1090 XXYY= -150.9151 XXZZ= -108.2652 YYZZ= -69.8999 XXYZ= 0.3279 YYXZ= -0.2934 ZZXY= 0.1849 N-N= 2.093768682126D+02 E-N=-9.596994562088D+02 KE= 2.311021113393D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 271.505 -11.230 149.968 12.040 -0.805 86.024 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 0.067047538 0.077329316 0.063542339 2 6 0.098591726 -0.018886948 0.063180087 3 1 -0.010322619 -0.008968352 -0.029092352 4 1 -0.013655166 0.000326498 -0.029050495 5 6 0.031098991 -0.047705491 0.017832272 6 1 -0.021022453 -0.006565100 -0.017940894 7 1 -0.010942298 -0.002584332 -0.025972956 8 6 -0.016378197 0.062687628 0.017217620 9 1 -0.018366477 -0.013228324 -0.019091256 10 1 -0.008919053 -0.008734792 -0.025897525 11 6 -0.079266428 -0.010092996 -0.013903911 12 1 0.022271503 0.001974106 0.000288652 13 1 0.001781735 0.018845851 0.009034953 14 6 -0.074746109 -0.044634537 -0.021665942 15 1 0.018586672 0.013215612 0.000536301 16 1 0.014240633 -0.012978139 0.010983108 ------------------------------------------------------------------- Cartesian Forces: Max 0.098591726 RMS 0.034937831 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068078925 RMS 0.018714140 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06050 -0.01514 0.00165 0.00862 0.01114 Eigenvalues --- 0.01148 0.01953 0.02029 0.02206 0.02600 Eigenvalues --- 0.03280 0.03369 0.03486 0.03625 0.03895 Eigenvalues --- 0.04027 0.04535 0.04870 0.05114 0.05674 Eigenvalues --- 0.06231 0.06925 0.07450 0.07803 0.08827 Eigenvalues --- 0.09828 0.14562 0.16123 0.17247 0.19056 Eigenvalues --- 0.24545 0.29015 0.29438 0.29513 0.29622 Eigenvalues --- 0.29742 0.29937 0.33897 0.39370 0.39680 Eigenvalues --- 0.39721 0.41016 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R5 1 -0.67660 -0.60762 -0.17126 0.16816 0.15948 R3 D18 A23 D20 A29 1 0.14726 -0.07380 0.07017 0.07015 0.06719 RFO step: Lambda0=3.136634731D-03 Lambda=-1.32506388D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.04840905 RMS(Int)= 0.00134860 Iteration 2 RMS(Cart)= 0.00134127 RMS(Int)= 0.00072083 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00072083 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87795 -0.03297 0.00000 -0.02389 -0.02341 2.85455 R2 2.11615 -0.01562 0.00000 -0.01150 -0.01150 2.10464 R3 2.91018 -0.06808 0.00000 -0.07619 -0.07657 2.83361 R4 2.11615 -0.01563 0.00000 -0.01191 -0.01191 2.10425 R5 2.91018 -0.06448 0.00000 -0.10577 -0.10503 2.80515 R6 2.11617 -0.01711 0.00000 -0.01341 -0.01341 2.10276 R7 2.11615 -0.01768 0.00000 -0.01344 -0.01344 2.10270 R8 2.87796 -0.03802 0.00000 -0.06497 -0.06543 2.81252 R9 4.53534 -0.03440 0.00000 0.14426 0.14425 4.67960 R10 2.11616 -0.01712 0.00000 -0.01381 -0.01381 2.10235 R11 2.11615 -0.01765 0.00000 -0.01430 -0.01430 2.10185 R12 4.81311 -0.02902 0.00000 -0.14333 -0.14354 4.66956 R13 2.02201 0.01192 0.00000 0.00827 0.00827 2.03028 R14 2.02201 0.01703 0.00000 0.00845 0.00845 2.03046 R15 2.02201 0.01201 0.00000 0.00795 0.00795 2.02996 R16 2.02201 0.01696 0.00000 0.00986 0.00986 2.03187 A1 1.92432 -0.00493 0.00000 0.00075 0.00043 1.92475 A2 1.91767 0.02421 0.00000 0.03175 0.03188 1.94955 A3 1.91068 0.01025 0.00000 0.01005 0.00961 1.92029 A4 1.92433 -0.00425 0.00000 0.00126 0.00006 1.92438 A5 1.91766 0.02453 0.00000 0.02564 0.02696 1.94462 A6 1.91065 0.00920 0.00000 0.02633 0.02543 1.93609 A7 1.87565 0.00886 0.00000 0.01766 0.01679 1.89244 A8 1.92434 0.01077 0.00000 0.02668 0.02636 1.95069 A9 1.94199 -0.01622 0.00000 -0.01830 -0.01742 1.92456 A10 1.92436 0.00018 0.00000 0.01596 0.01571 1.94007 A11 1.95349 -0.01359 0.00000 -0.02638 -0.02675 1.92674 A12 1.84474 0.01010 0.00000 -0.01504 -0.01543 1.82931 A13 1.92436 0.00825 0.00000 0.01427 0.01574 1.94010 A14 1.92433 -0.00138 0.00000 0.01056 0.01103 1.93537 A15 1.72382 0.01314 0.00000 0.04473 0.04460 1.76842 A16 1.87561 0.01078 0.00000 0.02427 0.02232 1.89793 A17 2.02904 -0.01506 0.00000 -0.04784 -0.04920 1.97984 A18 1.98213 -0.01495 0.00000 -0.04171 -0.04187 1.94026 A19 2.09440 -0.04555 0.00000 -0.07752 -0.07733 2.01707 A20 1.91063 0.02251 0.00000 0.03683 0.03432 1.94495 A21 1.91063 0.02204 0.00000 0.04498 0.04421 1.95484 A22 1.85731 -0.00469 0.00000 -0.02195 -0.02189 1.83542 A23 1.77127 0.00852 0.00000 0.00729 0.00823 1.77949 A24 1.91063 -0.00265 0.00000 0.01253 0.01137 1.92200 A25 2.08981 -0.04786 0.00000 -0.03390 -0.03328 2.05652 A26 1.91063 0.02275 0.00000 0.03310 0.03200 1.94263 A27 1.91063 0.02397 0.00000 0.02292 0.02279 1.93342 A28 1.82390 -0.00511 0.00000 -0.02091 -0.02055 1.80335 A29 1.81061 0.00844 0.00000 -0.00364 -0.00382 1.80679 A30 1.91063 -0.00228 0.00000 0.00076 0.00020 1.91084 D1 0.00095 -0.00019 0.00000 0.01038 0.01040 0.01135 D2 2.10836 0.02434 0.00000 0.06045 0.06072 2.16908 D3 -2.10649 -0.02538 0.00000 -0.02305 -0.02333 -2.12982 D4 0.00091 -0.00085 0.00000 0.02701 0.02699 0.02791 D5 1.05770 -0.00325 0.00000 0.01209 0.01267 1.07037 D6 -1.04579 0.01970 0.00000 0.03728 0.03832 -1.00746 D7 -3.14018 -0.00612 0.00000 0.00204 0.00232 -3.13786 D8 -1.05795 -0.01899 0.00000 -0.01532 -0.01540 -1.07335 D9 3.12175 0.00396 0.00000 0.00987 0.01025 3.13200 D10 1.02735 -0.02186 0.00000 -0.02537 -0.02575 1.00160 D11 -1.10998 0.00266 0.00000 0.02111 0.02022 -1.08975 D12 1.04348 -0.01974 0.00000 -0.03804 -0.03958 1.00390 D13 3.13788 0.00429 0.00000 0.02740 0.02796 -3.11735 D14 1.00566 0.01878 0.00000 0.05566 0.05566 1.06131 D15 -3.12407 -0.00363 0.00000 -0.00349 -0.00415 -3.12822 D16 -1.02968 0.02040 0.00000 0.06195 0.06340 -0.96628 D17 0.00085 -0.00037 0.00000 -0.00196 -0.00159 -0.00074 D18 2.06910 0.01718 0.00000 0.04337 0.04373 2.11283 D19 -2.13332 0.00641 0.00000 0.02295 0.02374 -2.10958 D20 -2.06745 -0.01809 0.00000 -0.05019 -0.05039 -2.11784 D21 0.00080 -0.00053 0.00000 -0.00485 -0.00507 -0.00427 D22 2.08156 -0.01131 0.00000 -0.02528 -0.02506 2.05650 D23 2.10140 -0.00795 0.00000 -0.01830 -0.01761 2.08379 D24 -2.11354 0.00960 0.00000 0.02704 0.02771 -2.08583 D25 -0.03278 -0.00117 0.00000 0.00662 0.00772 -0.02505 D26 -3.12979 -0.00299 0.00000 -0.02083 -0.02007 3.13333 D27 0.97445 0.00480 0.00000 0.00717 0.00641 0.98086 D28 -1.02371 0.00586 0.00000 -0.00182 -0.00158 -1.02529 D29 -1.03090 -0.01223 0.00000 -0.02904 -0.02822 -1.05912 D30 3.07333 -0.00443 0.00000 -0.00104 -0.00174 3.07159 D31 1.07518 -0.00338 0.00000 -0.01003 -0.00974 1.06544 D32 1.06443 -0.01325 0.00000 -0.03381 -0.03307 1.03137 D33 -1.11452 -0.00545 0.00000 -0.00581 -0.00659 -1.12111 D34 -3.11267 -0.00440 0.00000 -0.01481 -0.01458 -3.12726 D35 -0.97170 0.01206 0.00000 -0.00064 -0.00016 -0.97186 D36 1.17462 0.00565 0.00000 0.00285 0.00337 1.17799 D37 -3.10686 0.00450 0.00000 -0.00587 -0.00565 -3.11252 D38 -3.02807 0.00034 0.00000 -0.02551 -0.02443 -3.05250 D39 -0.88175 -0.00608 0.00000 -0.02203 -0.02089 -0.90264 D40 1.11995 -0.00723 0.00000 -0.03075 -0.02992 1.09003 D41 1.06527 0.01203 0.00000 0.02057 0.02011 1.08537 D42 -3.07160 0.00562 0.00000 0.02405 0.02364 -3.04796 D43 -1.06990 0.00447 0.00000 0.01533 0.01462 -1.05528 Item Value Threshold Converged? Maximum Force 0.068079 0.000015 NO RMS Force 0.018714 0.000010 NO Maximum Displacement 0.127758 0.000060 NO RMS Displacement 0.048457 0.000040 NO Predicted change in Energy=-3.890500D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548090 -0.220821 0.214632 2 6 0 -1.086223 1.190497 0.194918 3 1 0 -0.923537 -0.764631 1.111127 4 1 0 -1.727062 1.371297 1.087422 5 6 0 1.578634 2.200381 2.035440 6 1 0 2.366441 2.971468 1.883929 7 1 0 1.036089 2.432449 2.978782 8 6 0 2.150125 0.826549 2.068461 9 1 0 3.254247 0.847558 1.933687 10 1 0 1.917275 0.323240 3.032599 11 6 0 0.010597 2.187844 0.118843 12 1 0 0.626462 2.028942 -0.747038 13 1 0 -0.360700 3.196080 0.128390 14 6 0 0.951045 -0.242977 0.191151 15 1 0 1.335467 0.268563 -0.671677 16 1 0 1.317775 -1.253666 0.201810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510561 0.000000 3 H 1.113730 2.165279 0.000000 4 H 2.164850 1.113519 2.282192 0.000000 5 C 3.701421 3.392470 3.988297 3.537478 0.000000 6 H 4.633762 4.236213 5.037818 4.466737 1.112730 7 H 4.146081 3.714371 4.189223 3.512590 1.112702 8 C 3.437155 3.757203 3.591065 4.036307 1.488324 9 H 4.307476 4.688349 4.552982 5.079755 2.155960 10 H 3.783513 4.222034 3.598018 4.261846 2.152363 11 C 2.474465 1.484421 3.251822 2.150431 2.476336 12 H 2.714003 2.126867 3.695852 3.055620 2.945879 13 H 3.423122 2.133817 4.119441 2.473160 2.896424 14 C 1.499482 2.491049 2.152333 3.252912 3.124943 15 H 2.138417 2.732313 3.057611 3.699937 3.334596 16 H 2.132694 3.428292 2.467690 4.116524 3.919271 6 7 8 9 10 6 H 0.000000 7 H 1.805293 0.000000 8 C 2.163682 2.156079 0.000000 9 H 2.302535 2.919645 1.112516 0.000000 10 H 2.921353 2.286514 1.112251 1.808317 0.000000 11 C 3.046242 3.048067 3.198706 3.951113 3.949955 12 H 3.292092 3.769926 3.419698 3.935380 4.342957 13 H 3.251102 3.264795 3.960151 4.673596 4.677266 14 C 3.898910 3.864715 2.471027 3.087141 3.054182 15 H 3.860015 4.254160 2.912623 3.287077 3.750087 16 H 4.667010 4.623674 2.916246 3.341327 3.295361 11 12 13 14 15 11 C 0.000000 12 H 1.074378 0.000000 13 H 1.074473 1.761554 0.000000 14 C 2.607405 2.479348 3.681267 0.000000 15 H 2.462487 1.899289 3.476700 1.074210 0.000000 16 H 3.682335 3.486222 4.756354 1.075220 1.755128 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 1.593443 0.783973 0.341716 2 6 0 1.625920 -0.726226 0.348055 3 1 0 1.505163 1.172562 1.381715 4 1 0 1.542413 -1.109310 1.390263 5 6 0 -1.761764 -0.769970 0.173295 6 1 0 -2.486573 -1.230383 -0.534406 7 1 0 -1.964116 -1.167928 1.192505 8 6 0 -1.837806 0.716258 0.152043 9 1 0 -2.606652 1.068733 -0.570680 10 1 0 -2.085578 1.115131 1.160314 11 6 0 0.558910 -1.294992 -0.513049 12 1 0 0.639838 -0.940847 -1.524148 13 1 0 0.558261 -2.369338 -0.496611 14 6 0 0.470175 1.310872 -0.500361 15 1 0 0.540815 0.955818 -1.511732 16 1 0 0.463159 2.386065 -0.497415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5556533 2.5846187 1.9266077 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6598140594 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.69D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.005454 0.003947 -0.014578 Ang= 1.84 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.396364045 A.U. after 16 cycles NFock= 16 Conv=0.62D-09 -V/T= 2.0133 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 0.057160975 0.067729077 0.057221679 2 6 0.086358812 -0.015218092 0.056251428 3 1 -0.010451287 -0.010459602 -0.025867731 4 1 -0.014854062 0.000573478 -0.025965104 5 6 0.030103758 -0.041824454 0.019161585 6 1 -0.018206801 -0.004210063 -0.017578283 7 1 -0.011958934 -0.000762678 -0.023003537 8 6 -0.013082611 0.055556212 0.015902078 9 1 -0.015480129 -0.012084446 -0.018230173 10 1 -0.008467930 -0.009239684 -0.022746135 11 6 -0.070251151 -0.008101583 -0.018371690 12 1 0.019945921 0.001861230 0.002320160 13 1 0.002787449 0.014767331 0.009609660 14 6 -0.061887434 -0.041432574 -0.022387990 15 1 0.016126215 0.012092224 0.002653717 16 1 0.012157211 -0.009246375 0.011030336 ------------------------------------------------------------------- Cartesian Forces: Max 0.086358812 RMS 0.030923843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055656323 RMS 0.015916549 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.05963 -0.01555 0.00165 0.00862 0.01114 Eigenvalues --- 0.01148 0.01952 0.02027 0.02203 0.02579 Eigenvalues --- 0.03281 0.03374 0.03479 0.03581 0.03895 Eigenvalues --- 0.04019 0.04535 0.04862 0.05151 0.05665 Eigenvalues --- 0.06228 0.06938 0.07447 0.07825 0.08836 Eigenvalues --- 0.09816 0.14481 0.16780 0.17255 0.19090 Eigenvalues --- 0.24552 0.29014 0.29438 0.29513 0.29627 Eigenvalues --- 0.29742 0.29937 0.33948 0.39370 0.39676 Eigenvalues --- 0.39718 0.41015 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R5 1 -0.66118 -0.63171 -0.17237 0.16340 0.14677 R3 D18 A23 D20 A29 1 0.14165 -0.07323 0.06978 0.06895 0.06789 RFO step: Lambda0=2.873270571D-03 Lambda=-1.09157033D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.04729860 RMS(Int)= 0.00142567 Iteration 2 RMS(Cart)= 0.00135250 RMS(Int)= 0.00080133 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00080133 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85455 -0.02631 0.00000 -0.02257 -0.02207 2.83248 R2 2.10464 -0.01219 0.00000 -0.01005 -0.01005 2.09459 R3 2.83361 -0.05566 0.00000 -0.06589 -0.06621 2.76740 R4 2.10425 -0.01217 0.00000 -0.01043 -0.01043 2.09381 R5 2.80515 -0.05048 0.00000 -0.08450 -0.08377 2.72138 R6 2.10276 -0.01341 0.00000 -0.01183 -0.01183 2.09093 R7 2.10270 -0.01383 0.00000 -0.01180 -0.01180 2.09091 R8 2.81252 -0.03177 0.00000 -0.06119 -0.06169 2.75083 R9 4.67960 -0.02711 0.00000 0.16041 0.16041 4.84000 R10 2.10235 -0.01338 0.00000 -0.01200 -0.01200 2.09035 R11 2.10185 -0.01376 0.00000 -0.01246 -0.01246 2.08939 R12 4.66956 -0.02626 0.00000 -0.13952 -0.13977 4.52980 R13 2.03028 0.00929 0.00000 0.00691 0.00691 2.03719 R14 2.03046 0.01298 0.00000 0.00664 0.00664 2.03710 R15 2.02996 0.00940 0.00000 0.00670 0.00670 2.03666 R16 2.03187 0.01295 0.00000 0.00818 0.00818 2.04005 A1 1.92475 -0.00367 0.00000 0.00360 0.00308 1.92783 A2 1.94955 0.02067 0.00000 0.03094 0.03107 1.98063 A3 1.92029 0.00909 0.00000 0.01191 0.01138 1.93167 A4 1.92438 -0.00359 0.00000 0.00345 0.00212 1.92650 A5 1.94462 0.02166 0.00000 0.02788 0.02902 1.97364 A6 1.93609 0.00799 0.00000 0.02534 0.02422 1.96030 A7 1.89244 0.00749 0.00000 0.01888 0.01770 1.91014 A8 1.95069 0.01008 0.00000 0.02867 0.02820 1.97889 A9 1.92456 -0.01453 0.00000 -0.02069 -0.01975 1.90481 A10 1.94007 0.00156 0.00000 0.01959 0.01912 1.95919 A11 1.92674 -0.01342 0.00000 -0.03088 -0.03113 1.89561 A12 1.82931 0.00798 0.00000 -0.01805 -0.01849 1.81082 A13 1.94010 0.00872 0.00000 0.01920 0.02067 1.96077 A14 1.93537 0.00040 0.00000 0.01622 0.01679 1.95216 A15 1.76842 0.01166 0.00000 0.04622 0.04603 1.81445 A16 1.89793 0.00878 0.00000 0.02317 0.02047 1.91839 A17 1.97984 -0.01526 0.00000 -0.05568 -0.05705 1.92279 A18 1.94026 -0.01444 0.00000 -0.04823 -0.04854 1.89171 A19 2.01707 -0.03886 0.00000 -0.07821 -0.07790 1.93917 A20 1.94495 0.01782 0.00000 0.03355 0.03064 1.97559 A21 1.95484 0.01890 0.00000 0.04305 0.04212 1.99696 A22 1.83542 -0.00522 0.00000 -0.02666 -0.02655 1.80887 A23 1.77949 0.00748 0.00000 0.00983 0.01069 1.79018 A24 1.92200 -0.00229 0.00000 0.01401 0.01286 1.93486 A25 2.05652 -0.03973 0.00000 -0.02986 -0.02918 2.02734 A26 1.94263 0.01848 0.00000 0.03140 0.03026 1.97289 A27 1.93342 0.02044 0.00000 0.02297 0.02274 1.95616 A28 1.80335 -0.00526 0.00000 -0.02403 -0.02373 1.77961 A29 1.80679 0.00640 0.00000 -0.00751 -0.00770 1.79910 A30 1.91084 -0.00168 0.00000 0.00320 0.00255 1.91339 D1 0.01135 0.00002 0.00000 0.01240 0.01241 0.02377 D2 2.16908 0.02296 0.00000 0.06706 0.06731 2.23639 D3 -2.12982 -0.02337 0.00000 -0.02689 -0.02728 -2.15710 D4 0.02791 -0.00043 0.00000 0.02776 0.02762 0.05552 D5 1.07037 -0.00155 0.00000 0.01477 0.01532 1.08569 D6 -1.00746 0.01977 0.00000 0.04355 0.04454 -0.96292 D7 -3.13786 -0.00514 0.00000 0.00171 0.00196 -3.13590 D8 -1.07335 -0.01757 0.00000 -0.01964 -0.01977 -1.09312 D9 3.13200 0.00375 0.00000 0.00914 0.00945 3.14145 D10 1.00160 -0.02116 0.00000 -0.03270 -0.03313 0.96848 D11 -1.08975 0.00127 0.00000 0.02031 0.01934 -1.07041 D12 1.00390 -0.02011 0.00000 -0.04596 -0.04748 0.95642 D13 -3.11735 0.00433 0.00000 0.02961 0.03005 -3.08729 D14 1.06131 0.01786 0.00000 0.06292 0.06288 1.12420 D15 -3.12822 -0.00352 0.00000 -0.00335 -0.00394 -3.13216 D16 -0.96628 0.02092 0.00000 0.07222 0.07360 -0.89268 D17 -0.00074 -0.00017 0.00000 -0.00121 -0.00080 -0.00154 D18 2.11283 0.01716 0.00000 0.05230 0.05277 2.16560 D19 -2.10958 0.00696 0.00000 0.02858 0.02943 -2.08016 D20 -2.11784 -0.01789 0.00000 -0.05914 -0.05947 -2.17731 D21 -0.00427 -0.00055 0.00000 -0.00562 -0.00591 -0.01018 D22 2.05650 -0.01076 0.00000 -0.02934 -0.02925 2.02725 D23 2.08379 -0.00742 0.00000 -0.02184 -0.02123 2.06256 D24 -2.08583 0.00991 0.00000 0.03168 0.03234 -2.05349 D25 -0.02505 -0.00029 0.00000 0.00795 0.00899 -0.01606 D26 3.13333 -0.00208 0.00000 -0.02041 -0.01957 3.11377 D27 0.98086 0.00386 0.00000 0.00665 0.00578 0.98664 D28 -1.02529 0.00527 0.00000 -0.00303 -0.00283 -1.02812 D29 -1.05912 -0.01063 0.00000 -0.02988 -0.02898 -1.08810 D30 3.07159 -0.00469 0.00000 -0.00282 -0.00363 3.06796 D31 1.06544 -0.00328 0.00000 -0.01250 -0.01224 1.05320 D32 1.03137 -0.01110 0.00000 -0.03309 -0.03222 0.99915 D33 -1.12111 -0.00516 0.00000 -0.00603 -0.00687 -1.12797 D34 -3.12726 -0.00375 0.00000 -0.01571 -0.01548 3.14045 D35 -0.97186 0.01030 0.00000 -0.00163 -0.00122 -0.97308 D36 1.17799 0.00511 0.00000 0.00135 0.00180 1.17979 D37 -3.11252 0.00369 0.00000 -0.00681 -0.00663 -3.11915 D38 -3.05250 0.00005 0.00000 -0.02629 -0.02497 -3.07747 D39 -0.90264 -0.00514 0.00000 -0.02331 -0.02196 -0.92460 D40 1.09003 -0.00656 0.00000 -0.03146 -0.03038 1.05965 D41 1.08537 0.01087 0.00000 0.02146 0.02074 1.10611 D42 -3.04796 0.00569 0.00000 0.02444 0.02376 -3.02420 D43 -1.05528 0.00426 0.00000 0.01629 0.01533 -1.03995 Item Value Threshold Converged? Maximum Force 0.055656 0.000015 NO RMS Force 0.015917 0.000010 NO Maximum Displacement 0.118239 0.000060 NO RMS Displacement 0.047477 0.000040 NO Predicted change in Energy=-3.353019D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491264 -0.192496 0.261993 2 6 0 -1.051170 1.197235 0.219497 3 1 0 -0.872749 -0.736881 1.148947 4 1 0 -1.702236 1.377952 1.097628 5 6 0 1.590708 2.179035 2.048877 6 1 0 2.369883 2.948178 1.888922 7 1 0 1.028562 2.410920 2.973255 8 6 0 2.111674 0.819774 2.046822 9 1 0 3.205190 0.788782 1.882915 10 1 0 1.854706 0.279183 2.976447 11 6 0 -0.037884 2.209887 0.072370 12 1 0 0.598239 2.052753 -0.783675 13 1 0 -0.411875 3.220722 0.092299 14 6 0 0.972000 -0.233593 0.219944 15 1 0 1.384276 0.285604 -0.629770 16 1 0 1.350485 -1.244284 0.246007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498885 0.000000 3 H 1.108410 2.153258 0.000000 4 H 2.151987 1.107998 2.272269 0.000000 5 C 3.626530 3.360072 3.921869 3.519956 0.000000 6 H 4.549384 4.190034 4.964059 4.435528 1.106472 7 H 4.054453 3.658074 4.105087 3.470196 1.106460 8 C 3.314452 3.672217 3.483696 3.969691 1.455678 9 H 4.153801 4.588071 4.415421 5.004660 2.137030 10 H 3.618607 4.109466 3.436736 4.170023 2.130615 11 C 2.452133 1.440090 3.246453 2.124462 2.561219 12 H 2.705843 2.111592 3.698770 3.047433 3.004046 13 H 3.418356 2.125883 4.122079 2.464046 2.987248 14 C 1.464444 2.478001 2.125898 3.243292 3.090075 15 H 2.131073 2.735640 3.050160 3.701849 3.286768 16 H 2.120979 3.424860 2.452657 4.113452 3.876487 6 7 8 9 10 6 H 0.000000 7 H 1.806534 0.000000 8 C 2.149815 2.136154 0.000000 9 H 2.315332 2.925386 1.106166 0.000000 10 H 2.927738 2.286226 1.105656 1.810887 0.000000 11 C 3.105202 3.097234 3.232874 3.976825 3.967768 12 H 3.329156 3.798419 3.438377 3.937577 4.343130 13 H 3.322696 3.321227 3.994122 4.712090 4.701952 14 C 3.855286 3.818032 2.397066 2.966119 2.939459 15 H 3.795330 4.198249 2.824640 3.143644 3.636778 16 H 4.616825 4.571874 2.843005 3.201992 3.167095 11 12 13 14 15 11 C 0.000000 12 H 1.078034 0.000000 13 H 1.077986 1.775334 0.000000 14 C 2.648063 2.524743 3.723398 0.000000 15 H 2.493673 1.940195 3.516029 1.077754 0.000000 16 H 3.726797 3.535049 4.802688 1.079549 1.763147 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 1.489438 0.839342 0.342460 2 6 0 1.613500 -0.654235 0.364588 3 1 0 1.390305 1.235138 1.373038 4 1 0 1.553830 -1.031016 1.404845 5 6 0 -1.737961 -0.806485 0.178556 6 1 0 -2.428327 -1.302445 -0.529751 7 1 0 -1.905726 -1.205531 1.196825 8 6 0 -1.813001 0.646654 0.136651 9 1 0 -2.551834 1.008435 -0.602837 10 1 0 -2.034220 1.076137 1.131177 11 6 0 0.676797 -1.311566 -0.509689 12 1 0 0.729304 -0.961974 -1.528112 13 1 0 0.711383 -2.388310 -0.471204 14 6 0 0.396055 1.321566 -0.504044 15 1 0 0.455499 0.958773 -1.517158 16 1 0 0.330821 2.399136 -0.507952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5285154 2.6732547 1.9722687 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6659103385 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.005506 0.003672 -0.019588 Ang= 2.37 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 5 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.429194135 A.U. after 16 cycles NFock= 16 Conv=0.43D-09 -V/T= 2.0125 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 0.045346531 0.058166766 0.051016759 2 6 0.071752554 -0.013861736 0.050676292 3 1 -0.010276137 -0.011430542 -0.022860072 4 1 -0.015437689 0.000570390 -0.022982369 5 6 0.027559582 -0.033721381 0.019948936 6 1 -0.015539027 -0.002297542 -0.016896383 7 1 -0.012378966 0.000687963 -0.020124776 8 6 -0.008479917 0.045726253 0.015094376 9 1 -0.012926202 -0.010578299 -0.017032665 10 1 -0.008049107 -0.009095951 -0.019664384 11 6 -0.058093144 -0.004171255 -0.022153936 12 1 0.017568443 0.001974337 0.003818479 13 1 0.003237658 0.011267097 0.009597372 14 6 -0.047984710 -0.037921606 -0.023432223 15 1 0.013493287 0.010849469 0.004052166 16 1 0.010206844 -0.006163966 0.010942425 ------------------------------------------------------------------- Cartesian Forces: Max 0.071752554 RMS 0.026482576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041903623 RMS 0.013038849 Search for a saddle point. Step number 3 out of a maximum of 99 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 --- -0.05812 -0.01469 0.00166 0.00862 0.01111 Eigenvalues --- 0.01147 0.01949 0.02022 0.02199 0.02527 Eigenvalues --- 0.03278 0.03366 0.03459 0.03532 0.03893 Eigenvalues --- 0.04004 0.04538 0.04843 0.05209 0.05642 Eigenvalues --- 0.06215 0.06935 0.07432 0.07823 0.08833 Eigenvalues --- 0.09775 0.14336 0.17184 0.17999 0.19374 Eigenvalues --- 0.24548 0.29014 0.29438 0.29514 0.29635 Eigenvalues --- 0.29742 0.29939 0.34166 0.39370 0.39673 Eigenvalues --- 0.39716 0.41010 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R8 R3 1 -0.67381 -0.62927 -0.17351 0.15375 0.13389 R5 D18 A23 A29 D20 1 0.12861 -0.07050 0.07016 0.06799 0.06503 RFO step: Lambda0=3.404661033D-03 Lambda=-8.55998860D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.344 Iteration 1 RMS(Cart)= 0.04474444 RMS(Int)= 0.00149043 Iteration 2 RMS(Cart)= 0.00132837 RMS(Int)= 0.00088545 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00088545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83248 -0.02016 0.00000 -0.02035 -0.01986 2.81263 R2 2.09459 -0.00914 0.00000 -0.00854 -0.00854 2.08605 R3 2.76740 -0.04190 0.00000 -0.04837 -0.04864 2.71875 R4 2.09381 -0.00905 0.00000 -0.00881 -0.00881 2.08501 R5 2.72138 -0.03440 0.00000 -0.05027 -0.04957 2.67180 R6 2.09093 -0.01010 0.00000 -0.01022 -0.01022 2.08070 R7 2.09091 -0.01038 0.00000 -0.01012 -0.01012 2.08079 R8 2.75083 -0.02347 0.00000 -0.05047 -0.05099 2.69984 R9 4.84000 -0.02083 0.00000 0.19258 0.19268 5.03268 R10 2.09035 -0.00996 0.00000 -0.00979 -0.00979 2.08056 R11 2.08939 -0.01022 0.00000 -0.01025 -0.01025 2.07913 R12 4.52980 -0.02241 0.00000 -0.11643 -0.11679 4.41301 R13 2.03719 0.00705 0.00000 0.00552 0.00552 2.04271 R14 2.03710 0.00962 0.00000 0.00501 0.00501 2.04211 R15 2.03666 0.00719 0.00000 0.00543 0.00543 2.04209 R16 2.04005 0.00961 0.00000 0.00662 0.00662 2.04667 A1 1.92783 -0.00269 0.00000 0.00657 0.00577 1.93360 A2 1.98063 0.01694 0.00000 0.02829 0.02836 2.00898 A3 1.93167 0.00807 0.00000 0.01540 0.01481 1.94648 A4 1.92650 -0.00280 0.00000 0.00789 0.00648 1.93298 A5 1.97364 0.01847 0.00000 0.03021 0.03107 2.00471 A6 1.96030 0.00657 0.00000 0.02244 0.02098 1.98128 A7 1.91014 0.00601 0.00000 0.02159 0.01999 1.93013 A8 1.97889 0.00916 0.00000 0.03062 0.02986 2.00875 A9 1.90481 -0.01285 0.00000 -0.02475 -0.02378 1.88103 A10 1.95919 0.00246 0.00000 0.02290 0.02203 1.98122 A11 1.89561 -0.01267 0.00000 -0.03577 -0.03586 1.85975 A12 1.81082 0.00596 0.00000 -0.02206 -0.02239 1.78843 A13 1.96077 0.00857 0.00000 0.02291 0.02424 1.98501 A14 1.95216 0.00185 0.00000 0.02182 0.02241 1.97457 A15 1.81445 0.01007 0.00000 0.04645 0.04610 1.86056 A16 1.91839 0.00655 0.00000 0.02176 0.01824 1.93664 A17 1.92279 -0.01476 0.00000 -0.06296 -0.06412 1.85867 A18 1.89171 -0.01372 0.00000 -0.05504 -0.05539 1.83633 A19 1.93917 -0.03221 0.00000 -0.07791 -0.07743 1.86174 A20 1.97559 0.01350 0.00000 0.03004 0.02675 2.00234 A21 1.99696 0.01545 0.00000 0.03833 0.03729 2.03425 A22 1.80887 -0.00545 0.00000 -0.03210 -0.03189 1.77698 A23 1.79018 0.00650 0.00000 0.01296 0.01358 1.80376 A24 1.93486 -0.00191 0.00000 0.01643 0.01536 1.95022 A25 2.02734 -0.03198 0.00000 -0.02380 -0.02315 2.00419 A26 1.97289 0.01446 0.00000 0.02891 0.02782 2.00070 A27 1.95616 0.01691 0.00000 0.02314 0.02279 1.97894 A28 1.77961 -0.00521 0.00000 -0.02768 -0.02749 1.75213 A29 1.79910 0.00447 0.00000 -0.01399 -0.01411 1.78498 A30 1.91339 -0.00111 0.00000 0.00656 0.00576 1.91915 D1 0.02377 0.00021 0.00000 0.01569 0.01559 0.03936 D2 2.23639 0.02119 0.00000 0.07576 0.07597 2.31236 D3 -2.15710 -0.02125 0.00000 -0.03143 -0.03200 -2.18910 D4 0.05552 -0.00026 0.00000 0.02865 0.02837 0.08389 D5 1.08569 -0.00030 0.00000 0.01769 0.01812 1.10381 D6 -0.96292 0.01892 0.00000 0.04969 0.05059 -0.91233 D7 -3.13590 -0.00438 0.00000 -0.00018 -0.00001 -3.13591 D8 -1.09312 -0.01603 0.00000 -0.02480 -0.02504 -1.11816 D9 3.14145 0.00319 0.00000 0.00720 0.00743 -3.13430 D10 0.96848 -0.02011 0.00000 -0.04267 -0.04317 0.92531 D11 -1.07041 0.00001 0.00000 0.01789 0.01683 -1.05358 D12 0.95642 -0.01970 0.00000 -0.05534 -0.05679 0.89963 D13 -3.08729 0.00393 0.00000 0.03025 0.03050 -3.05679 D14 1.12420 0.01662 0.00000 0.07155 0.07143 1.19563 D15 -3.13216 -0.00309 0.00000 -0.00168 -0.00219 -3.13435 D16 -0.89268 0.02054 0.00000 0.08392 0.08510 -0.80758 D17 -0.00154 0.00009 0.00000 0.00108 0.00152 -0.00002 D18 2.16560 0.01673 0.00000 0.06416 0.06478 2.23037 D19 -2.08016 0.00722 0.00000 0.03639 0.03729 -2.04287 D20 -2.17731 -0.01731 0.00000 -0.07096 -0.07150 -2.24881 D21 -0.01018 -0.00066 0.00000 -0.00789 -0.00824 -0.01841 D22 2.02725 -0.01017 0.00000 -0.03565 -0.03572 1.99153 D23 2.06256 -0.00698 0.00000 -0.02680 -0.02636 2.03620 D24 -2.05349 0.00966 0.00000 0.03628 0.03690 -2.01659 D25 -0.01606 0.00015 0.00000 0.00851 0.00942 -0.00665 D26 3.11377 -0.00128 0.00000 -0.02065 -0.01973 3.09403 D27 0.98664 0.00285 0.00000 0.00389 0.00292 0.98956 D28 -1.02812 0.00447 0.00000 -0.00725 -0.00708 -1.03520 D29 -1.08810 -0.00891 0.00000 -0.02992 -0.02897 -1.11707 D30 3.06796 -0.00479 0.00000 -0.00538 -0.00632 3.06164 D31 1.05320 -0.00316 0.00000 -0.01652 -0.01632 1.03688 D32 0.99915 -0.00891 0.00000 -0.03196 -0.03098 0.96817 D33 -1.12797 -0.00479 0.00000 -0.00742 -0.00833 -1.13630 D34 3.14045 -0.00317 0.00000 -0.01856 -0.01833 3.12212 D35 -0.97308 0.00842 0.00000 -0.00416 -0.00381 -0.97689 D36 1.17979 0.00432 0.00000 -0.00175 -0.00143 1.17836 D37 -3.11915 0.00281 0.00000 -0.00892 -0.00878 -3.12792 D38 -3.07747 0.00000 0.00000 -0.02598 -0.02444 -3.10191 D39 -0.92460 -0.00410 0.00000 -0.02357 -0.02206 -0.94666 D40 1.05965 -0.00561 0.00000 -0.03074 -0.02941 1.03024 D41 1.10611 0.00934 0.00000 0.01927 0.01829 1.12440 D42 -3.02420 0.00524 0.00000 0.02168 0.02066 -3.00354 D43 -1.03995 0.00373 0.00000 0.01451 0.01331 -1.02664 Item Value Threshold Converged? Maximum Force 0.041904 0.000015 NO RMS Force 0.013039 0.000010 NO Maximum Displacement 0.116930 0.000060 NO RMS Displacement 0.045015 0.000040 NO Predicted change in Energy=-2.682293D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444166 -0.169011 0.305382 2 6 0 -1.026267 1.199207 0.239002 3 1 0 -0.836926 -0.719968 1.177595 4 1 0 -1.693998 1.382073 1.098100 5 6 0 1.613701 2.162142 2.070692 6 1 0 2.382736 2.930508 1.895951 7 1 0 1.028796 2.397971 2.973303 8 6 0 2.084715 0.813856 2.032784 9 1 0 3.163716 0.726905 1.831861 10 1 0 1.801928 0.231994 2.922714 11 6 0 -0.087931 2.234581 0.023321 12 1 0 0.571956 2.078589 -0.818508 13 1 0 -0.468977 3.245422 0.051263 14 6 0 0.992357 -0.224632 0.249036 15 1 0 1.431306 0.305911 -0.583789 16 1 0 1.385602 -1.232777 0.293768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488378 0.000000 3 H 1.103888 2.144771 0.000000 4 H 2.143909 1.103338 2.271447 0.000000 5 C 3.575670 3.354364 3.887127 3.534871 0.000000 6 H 4.486458 4.167035 4.920187 4.433281 1.101061 7 H 3.984573 3.624462 4.053028 3.458618 1.101106 8 C 3.216393 3.611697 3.408805 3.933850 1.428694 9 H 4.018659 4.507352 4.304259 4.956313 2.125910 10 H 3.472200 4.017026 3.303819 4.107724 2.118217 11 C 2.446164 1.413857 3.259249 2.112196 2.663180 12 H 2.710597 2.108543 3.715010 3.048453 3.072408 13 H 3.423966 2.129040 4.138639 2.463455 3.096633 14 C 1.438703 2.470275 2.110416 3.243287 3.066136 15 H 2.129219 2.741282 3.049554 3.708693 3.244247 16 H 2.116550 3.425588 2.446171 4.119263 3.838616 6 7 8 9 10 6 H 0.000000 7 H 1.810370 0.000000 8 C 2.141904 2.123432 0.000000 9 H 2.338782 2.941638 1.100987 0.000000 10 H 2.945091 2.300381 1.100231 1.813660 0.000000 11 C 3.177303 3.158508 3.282803 4.014612 3.998550 12 H 3.372385 3.832563 3.466678 3.945722 4.349653 13 H 3.410911 3.391138 4.044784 4.765492 4.741623 14 C 3.821046 3.781667 2.335265 2.850537 2.830630 15 H 3.734011 4.146280 2.744341 3.002307 3.526810 16 H 4.571018 4.526539 2.775184 3.060683 3.038131 11 12 13 14 15 11 C 0.000000 12 H 1.080954 0.000000 13 H 1.080637 1.789285 0.000000 14 C 2.695496 2.573172 3.770396 0.000000 15 H 2.529117 1.983926 3.557399 1.080625 0.000000 16 H 3.777170 3.586686 4.853095 1.083051 1.771936 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 1.388504 0.901096 0.341761 2 6 0 1.615146 -0.569413 0.380572 3 1 0 1.284889 1.308595 1.362436 4 1 0 1.590673 -0.941464 1.419001 5 6 0 -1.721217 -0.856995 0.186295 6 1 0 -2.367869 -1.393816 -0.525041 7 1 0 -1.846523 -1.259676 1.203439 8 6 0 -1.803118 0.567955 0.123234 9 1 0 -2.509177 0.938046 -0.636165 10 1 0 -1.997066 1.033490 1.101073 11 6 0 0.808494 -1.318797 -0.506404 12 1 0 0.823590 -0.975160 -1.531171 13 1 0 0.891973 -2.394375 -0.443653 14 6 0 0.311396 1.330463 -0.509912 15 1 0 0.359557 0.953710 -1.521588 16 1 0 0.174722 2.404792 -0.521611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4956956 2.7236843 1.9958043 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8858910066 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 0.005896 0.003205 -0.023426 Ang= 2.79 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.455478358 A.U. after 16 cycles NFock= 16 Conv=0.38D-09 -V/T= 2.0119 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 0.035151153 0.049423042 0.044778765 2 6 0.060596670 -0.009547780 0.045034924 3 1 -0.009522525 -0.011794832 -0.020110303 4 1 -0.015167240 0.000314114 -0.020151023 5 6 0.024350837 -0.026015632 0.020044595 6 1 -0.013049715 -0.000972882 -0.015823639 7 1 -0.012100085 0.001683871 -0.017381384 8 6 -0.003636679 0.035750271 0.014761828 9 1 -0.010780774 -0.008650615 -0.015414607 10 1 -0.007607924 -0.008058033 -0.016652068 11 6 -0.048534312 -0.004024750 -0.023764140 12 1 0.014969961 0.002188483 0.004794048 13 1 0.003076098 0.008218155 0.008963636 14 6 -0.036657962 -0.034350918 -0.024449213 15 1 0.010676348 0.009472355 0.004830849 16 1 0.008236149 -0.003634851 0.010537732 ------------------------------------------------------------------- Cartesian Forces: Max 0.060596670 RMS 0.022598873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030976708 RMS 0.010577460 Search for a saddle point. Step number 4 out of a maximum of 99 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 --- -0.05736 -0.00998 0.00167 0.00861 0.01109 Eigenvalues --- 0.01145 0.01943 0.02015 0.02208 0.02489 Eigenvalues --- 0.03267 0.03368 0.03484 0.03513 0.03889 Eigenvalues --- 0.03994 0.04557 0.04820 0.05201 0.05613 Eigenvalues --- 0.06195 0.06893 0.07405 0.07711 0.08791 Eigenvalues --- 0.09687 0.14204 0.17140 0.18259 0.19365 Eigenvalues --- 0.24552 0.29014 0.29438 0.29513 0.29635 Eigenvalues --- 0.29742 0.29947 0.34215 0.39369 0.39670 Eigenvalues --- 0.39715 0.40992 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R8 R3 1 0.70101 0.60210 0.17469 -0.14761 -0.13193 R5 A23 D18 A29 D20 1 -0.12775 -0.07117 0.06901 -0.06755 -0.06262 RFO step: Lambda0=2.394402688D-03 Lambda=-6.78871000D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.04570355 RMS(Int)= 0.00137613 Iteration 2 RMS(Cart)= 0.00123724 RMS(Int)= 0.00076906 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00076906 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81263 -0.01516 0.00000 -0.01717 -0.01672 2.79591 R2 2.08605 -0.00661 0.00000 -0.00740 -0.00740 2.07865 R3 2.71875 -0.03098 0.00000 -0.08452 -0.08391 2.63485 R4 2.08501 -0.00646 0.00000 -0.00693 -0.00693 2.07807 R5 2.67180 -0.02460 0.00000 -0.04137 -0.04159 2.63021 R6 2.08070 -0.00728 0.00000 -0.00829 -0.00829 2.07242 R7 2.08079 -0.00746 0.00000 -0.00878 -0.00878 2.07201 R8 2.69984 -0.01620 0.00000 -0.05381 -0.05427 2.64557 R9 5.03268 -0.01551 0.00000 -0.15495 -0.15506 4.87762 R10 2.08056 -0.00707 0.00000 -0.00802 -0.00802 2.07255 R11 2.07913 -0.00725 0.00000 -0.00796 -0.00796 2.07118 R12 4.41301 -0.01764 0.00000 0.16951 0.16940 4.58241 R13 2.04271 0.00509 0.00000 0.00349 0.00349 2.04619 R14 2.04211 0.00683 0.00000 0.00476 0.00476 2.04687 R15 2.04209 0.00526 0.00000 0.00394 0.00394 2.04603 R16 2.04667 0.00681 0.00000 0.00294 0.00294 2.04961 A1 1.93360 -0.00181 0.00000 0.00782 0.00627 1.93988 A2 2.00898 0.01329 0.00000 0.02142 0.02235 2.03133 A3 1.94648 0.00695 0.00000 0.02729 0.02609 1.97256 A4 1.93298 -0.00196 0.00000 0.00871 0.00817 1.94115 A5 2.00471 0.01534 0.00000 0.02575 0.02590 2.03061 A6 1.98128 0.00487 0.00000 0.00712 0.00639 1.98767 A7 1.93013 0.00454 0.00000 0.01328 0.01042 1.94055 A8 2.00875 0.00782 0.00000 0.01989 0.02083 2.02958 A9 1.88103 -0.01102 0.00000 -0.05645 -0.05734 1.82369 A10 1.98122 0.00282 0.00000 0.02070 0.02101 2.00223 A11 1.85975 -0.01160 0.00000 -0.04841 -0.04847 1.81128 A12 1.78843 0.00439 0.00000 0.04013 0.03979 1.82822 A13 1.98501 0.00803 0.00000 0.03033 0.02965 2.01466 A14 1.97457 0.00265 0.00000 0.02542 0.02482 1.99939 A15 1.86056 0.00790 0.00000 -0.01568 -0.01613 1.84443 A16 1.93664 0.00428 0.00000 0.01085 0.00915 1.94579 A17 1.85867 -0.01347 0.00000 -0.02365 -0.02268 1.83599 A18 1.83633 -0.01218 0.00000 -0.03821 -0.03823 1.79810 A19 1.86174 -0.02555 0.00000 -0.01605 -0.01549 1.84626 A20 2.00234 0.00964 0.00000 0.02047 0.01960 2.02194 A21 2.03425 0.01175 0.00000 0.01412 0.01401 2.04826 A22 1.77698 -0.00534 0.00000 -0.02793 -0.02772 1.74926 A23 1.80376 0.00549 0.00000 -0.00599 -0.00628 1.79748 A24 1.95022 -0.00147 0.00000 0.00348 0.00301 1.95323 A25 2.00419 -0.02513 0.00000 -0.07041 -0.07017 1.93402 A26 2.00070 0.01074 0.00000 0.02504 0.02223 2.02293 A27 1.97894 0.01357 0.00000 0.04082 0.03978 2.01873 A28 1.75213 -0.00483 0.00000 -0.02963 -0.02976 1.72236 A29 1.78498 0.00295 0.00000 0.00714 0.00800 1.79298 A30 1.91915 -0.00062 0.00000 0.01685 0.01580 1.93495 D1 0.03936 0.00027 0.00000 -0.01172 -0.01184 0.02752 D2 2.31236 0.01898 0.00000 0.02931 0.02961 2.34197 D3 -2.18910 -0.01895 0.00000 -0.07457 -0.07491 -2.26402 D4 0.08389 -0.00024 0.00000 -0.03354 -0.03346 0.05043 D5 1.10381 0.00057 0.00000 -0.01879 -0.01808 1.08573 D6 -0.91233 0.01740 0.00000 0.05336 0.05452 -0.85781 D7 -3.13591 -0.00364 0.00000 -0.03000 -0.03049 3.11679 D8 -1.11816 -0.01442 0.00000 -0.07226 -0.07232 -1.19047 D9 -3.13430 0.00242 0.00000 -0.00011 0.00028 -3.13402 D10 0.92531 -0.01863 0.00000 -0.08347 -0.08473 0.84058 D11 -1.05358 -0.00113 0.00000 -0.01747 -0.01795 -1.07153 D12 0.89963 -0.01846 0.00000 -0.05084 -0.05142 0.84821 D13 -3.05679 0.00302 0.00000 -0.00683 -0.00712 -3.06391 D14 1.19563 0.01496 0.00000 0.02585 0.02583 1.22145 D15 -3.13435 -0.00237 0.00000 -0.00752 -0.00764 3.14120 D16 -0.80758 0.01911 0.00000 0.03648 0.03666 -0.77092 D17 -0.00002 0.00036 0.00000 -0.00134 -0.00171 -0.00173 D18 2.23037 0.01580 0.00000 0.06319 0.06373 2.29411 D19 -2.04287 0.00730 0.00000 0.02084 0.02042 -2.02245 D20 -2.24881 -0.01622 0.00000 -0.05886 -0.05944 -2.30824 D21 -0.01841 -0.00078 0.00000 0.00567 0.00601 -0.01240 D22 1.99153 -0.00928 0.00000 -0.03668 -0.03731 1.95422 D23 2.03620 -0.00636 0.00000 -0.03428 -0.03521 2.00098 D24 -2.01659 0.00908 0.00000 0.03025 0.03023 -1.98636 D25 -0.00665 0.00058 0.00000 -0.01210 -0.01309 -0.01973 D26 3.09403 -0.00054 0.00000 0.02216 0.02094 3.11497 D27 0.98956 0.00185 0.00000 0.01903 0.01784 1.00740 D28 -1.03520 0.00348 0.00000 0.02757 0.02646 -1.00873 D29 -1.11707 -0.00703 0.00000 -0.01695 -0.01616 -1.13323 D30 3.06164 -0.00464 0.00000 -0.02007 -0.01927 3.04238 D31 1.03688 -0.00300 0.00000 -0.01154 -0.01064 1.02624 D32 0.96817 -0.00671 0.00000 0.00464 0.00435 0.97251 D33 -1.13630 -0.00431 0.00000 0.00151 0.00124 -1.13506 D34 3.12212 -0.00268 0.00000 0.01005 0.00987 3.13199 D35 -0.97689 0.00681 0.00000 0.03261 0.03163 -0.94525 D36 1.17836 0.00345 0.00000 0.00612 0.00679 1.18515 D37 -3.12792 0.00212 0.00000 0.01680 0.01643 -3.11149 D38 -3.10191 0.00039 0.00000 0.01805 0.01731 -3.08460 D39 -0.94666 -0.00298 0.00000 -0.00844 -0.00753 -0.95419 D40 1.03024 -0.00430 0.00000 0.00223 0.00211 1.03235 D41 1.12440 0.00758 0.00000 0.03493 0.03397 1.15837 D42 -3.00354 0.00422 0.00000 0.00844 0.00913 -2.99441 D43 -1.02664 0.00289 0.00000 0.01911 0.01876 -1.00787 Item Value Threshold Converged? Maximum Force 0.030977 0.000015 NO RMS Force 0.010577 0.000010 NO Maximum Displacement 0.140319 0.000060 NO RMS Displacement 0.046015 0.000040 NO Predicted change in Energy=-2.189848D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418510 -0.159661 0.324787 2 6 0 -0.971319 1.211985 0.280022 3 1 0 -0.825254 -0.723812 1.176979 4 1 0 -1.653154 1.394039 1.123367 5 6 0 1.584356 2.152615 2.051302 6 1 0 2.308483 2.949784 1.844272 7 1 0 0.958980 2.400439 2.917162 8 6 0 2.083434 0.844638 2.044783 9 1 0 3.154824 0.750411 1.830090 10 1 0 1.793543 0.242160 2.913254 11 6 0 -0.057889 2.239268 0.061900 12 1 0 0.629778 2.092603 -0.761542 13 1 0 -0.432600 3.254843 0.099614 14 6 0 0.966032 -0.273933 0.206203 15 1 0 1.416993 0.269828 -0.614299 16 1 0 1.360851 -1.282436 0.264583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479532 0.000000 3 H 1.099972 2.138500 0.000000 4 H 2.139172 1.099669 2.274552 0.000000 5 C 3.512684 3.248646 3.852856 3.452242 0.000000 6 H 4.406129 4.027894 4.874515 4.316782 1.096677 7 H 3.895125 3.477497 3.996583 3.324723 1.096461 8 C 3.197926 3.546949 3.416663 3.887536 1.399974 9 H 3.982825 4.431797 4.294289 4.902078 2.116950 10 H 3.428528 3.939409 3.287226 4.050956 2.106314 11 C 2.440085 1.391848 3.257621 2.094276 2.581124 12 H 2.711404 2.103296 3.715801 3.041816 2.971012 13 H 3.421950 2.120386 4.140603 2.449574 3.015312 14 C 1.394302 2.442690 2.086505 3.237816 3.110443 15 H 2.106043 2.718732 3.037050 3.702584 3.267771 16 H 2.104845 3.414878 2.433841 4.121316 3.878388 6 7 8 9 10 6 H 0.000000 7 H 1.809429 0.000000 8 C 2.126616 2.108545 0.000000 9 H 2.356637 2.953989 1.096744 0.000000 10 H 2.956199 2.314018 1.096019 1.812360 0.000000 11 C 3.046539 3.035213 3.234514 3.957868 3.942900 12 H 3.216066 3.706211 3.397940 3.859261 4.275817 13 H 3.263499 3.256544 3.990389 4.704927 4.684927 14 C 3.857175 3.808099 2.424906 2.911547 2.877369 15 H 3.744528 4.149759 2.800940 3.037443 3.547702 16 H 4.615746 4.556451 2.866301 3.130754 3.086596 11 12 13 14 15 11 C 0.000000 12 H 1.082799 0.000000 13 H 1.083155 1.794725 0.000000 14 C 2.717613 2.578777 3.797341 0.000000 15 H 2.551708 1.990953 3.583431 1.082712 0.000000 16 H 3.802144 3.602538 4.881658 1.084604 1.784687 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 1.399159 0.833112 0.354142 2 6 0 1.526031 -0.640810 0.375879 3 1 0 1.336054 1.241051 1.373722 4 1 0 1.503022 -1.027147 1.405193 5 6 0 -1.713089 -0.785637 0.173820 6 1 0 -2.333306 -1.326268 -0.551265 7 1 0 -1.808367 -1.217928 1.176951 8 6 0 -1.783187 0.611878 0.129509 9 1 0 -2.454732 1.025839 -0.632405 10 1 0 -1.936589 1.091353 1.103074 11 6 0 0.712879 -1.343876 -0.508272 12 1 0 0.711185 -0.989717 -1.531513 13 1 0 0.738013 -2.425424 -0.454914 14 6 0 0.434802 1.359469 -0.504369 15 1 0 0.449899 0.983981 -1.519774 16 1 0 0.335253 2.439439 -0.493320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4597025 2.8169042 2.0365065 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6723586330 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 -0.005799 0.001948 0.022277 Ang= -2.65 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.476537064 A.U. after 16 cycles NFock= 16 Conv=0.22D-09 -V/T= 2.0111 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 0.017461128 0.041300279 0.042184690 2 6 0.044931434 -0.012109805 0.041611194 3 1 -0.009947175 -0.011520849 -0.017907563 4 1 -0.014939922 0.000644686 -0.017799898 5 6 0.020328875 -0.013460559 0.019745321 6 1 -0.010695187 -0.000665967 -0.015230930 7 1 -0.011991733 0.001064076 -0.015030637 8 6 0.003030289 0.025146150 0.017087155 9 1 -0.008395413 -0.007879095 -0.015036979 10 1 -0.007705921 -0.008602330 -0.014527021 11 6 -0.037325027 0.004602363 -0.026278346 12 1 0.013034202 0.002091974 0.005501001 13 1 0.003240482 0.006068261 0.008800600 14 6 -0.018319847 -0.032729094 -0.029155222 15 1 0.010138610 0.007903010 0.005723267 16 1 0.007155206 -0.001853100 0.010313367 ------------------------------------------------------------------- Cartesian Forces: Max 0.044931434 RMS 0.018912370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021041714 RMS 0.008313924 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05595 -0.00574 0.00169 0.00465 0.00867 Eigenvalues --- 0.01143 0.01215 0.01939 0.02036 0.02215 Eigenvalues --- 0.02973 0.03258 0.03409 0.03509 0.03840 Eigenvalues --- 0.03951 0.04578 0.04866 0.05101 0.05571 Eigenvalues --- 0.06178 0.06877 0.07399 0.07550 0.08768 Eigenvalues --- 0.09611 0.13859 0.17101 0.19174 0.21380 Eigenvalues --- 0.24605 0.29014 0.29438 0.29514 0.29643 Eigenvalues --- 0.29742 0.29940 0.35427 0.39369 0.39660 Eigenvalues --- 0.39711 0.41060 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R8 R5 1 0.67502 0.64479 0.17102 -0.12866 -0.10833 R3 D18 D20 A23 A29 1 -0.08515 0.07805 -0.07211 -0.07193 -0.06542 RFO step: Lambda0=1.682510155D-03 Lambda=-6.29422337D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.04687674 RMS(Int)= 0.00166453 Iteration 2 RMS(Cart)= 0.00138154 RMS(Int)= 0.00106164 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00106164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79591 -0.00874 0.00000 -0.02947 -0.02900 2.76691 R2 2.07865 -0.00429 0.00000 -0.00608 -0.00608 2.07257 R3 2.63485 -0.00785 0.00000 0.02466 0.02441 2.65926 R4 2.07807 -0.00428 0.00000 -0.00584 -0.00584 2.07223 R5 2.63021 -0.01037 0.00000 -0.00496 -0.00427 2.62594 R6 2.07242 -0.00467 0.00000 -0.00633 -0.00633 2.06609 R7 2.07201 -0.00479 0.00000 -0.00631 -0.00631 2.06571 R8 2.64557 -0.00463 0.00000 -0.01042 -0.01094 2.63463 R9 4.87762 -0.01140 0.00000 0.19138 0.19161 5.06923 R10 2.07255 -0.00458 0.00000 -0.00573 -0.00573 2.06682 R11 2.07118 -0.00474 0.00000 -0.00631 -0.00631 2.06486 R12 4.58241 -0.01169 0.00000 -0.12658 -0.12709 4.45531 R13 2.04619 0.00381 0.00000 0.00272 0.00272 2.04891 R14 2.04687 0.00488 0.00000 0.00187 0.00187 2.04874 R15 2.04603 0.00386 0.00000 0.00231 0.00231 2.04834 R16 2.04961 0.00488 0.00000 0.00302 0.00302 2.05263 A1 1.93988 -0.00166 0.00000 0.01613 0.01477 1.95465 A2 2.03133 0.01075 0.00000 0.02430 0.02415 2.05549 A3 1.97256 0.00604 0.00000 0.01802 0.01697 1.98953 A4 1.94115 -0.00167 0.00000 0.01699 0.01489 1.95604 A5 2.03061 0.01246 0.00000 0.03364 0.03397 2.06459 A6 1.98767 0.00428 0.00000 0.02105 0.01865 2.00632 A7 1.94055 0.00339 0.00000 0.02341 0.02098 1.96153 A8 2.02958 0.00681 0.00000 0.03052 0.02910 2.05869 A9 1.82369 -0.01053 0.00000 -0.03187 -0.03091 1.79278 A10 2.00223 0.00293 0.00000 0.02642 0.02487 2.02710 A11 1.81128 -0.01123 0.00000 -0.04832 -0.04824 1.76304 A12 1.82822 0.00457 0.00000 -0.02241 -0.02239 1.80584 A13 2.01466 0.00720 0.00000 0.02676 0.02759 2.04225 A14 1.99939 0.00263 0.00000 0.02544 0.02574 2.02513 A15 1.84443 0.00612 0.00000 0.04479 0.04425 1.88868 A16 1.94579 0.00329 0.00000 0.01849 0.01385 1.95964 A17 1.83599 -0.01200 0.00000 -0.07552 -0.07613 1.75986 A18 1.79810 -0.01108 0.00000 -0.06070 -0.06076 1.73734 A19 1.84626 -0.01975 0.00000 -0.07397 -0.07315 1.77310 A20 2.02194 0.00768 0.00000 0.02449 0.02076 2.04269 A21 2.04826 0.00931 0.00000 0.02970 0.02847 2.07673 A22 1.74926 -0.00573 0.00000 -0.04284 -0.04260 1.70666 A23 1.79748 0.00383 0.00000 0.01639 0.01658 1.81407 A24 1.95323 -0.00097 0.00000 0.02022 0.01929 1.97252 A25 1.93402 -0.02104 0.00000 -0.02179 -0.02128 1.91274 A26 2.02293 0.00831 0.00000 0.02271 0.02143 2.04437 A27 2.01873 0.01123 0.00000 0.02013 0.01966 2.03839 A28 1.72236 -0.00542 0.00000 -0.03630 -0.03622 1.68615 A29 1.79298 0.00270 0.00000 -0.01265 -0.01261 1.78037 A30 1.93495 -0.00067 0.00000 0.01211 0.01119 1.94614 D1 0.02752 0.00007 0.00000 0.01637 0.01613 0.04365 D2 2.34197 0.01696 0.00000 0.09825 0.09857 2.44054 D3 -2.26402 -0.01734 0.00000 -0.04928 -0.05018 -2.31420 D4 0.05043 -0.00045 0.00000 0.03260 0.03226 0.08269 D5 1.08573 0.00044 0.00000 0.01796 0.01820 1.10393 D6 -0.85781 0.01641 0.00000 0.06480 0.06555 -0.79226 D7 3.11679 -0.00389 0.00000 -0.00084 -0.00077 3.11602 D8 -1.19047 -0.01376 0.00000 -0.04809 -0.04847 -1.23895 D9 -3.13402 0.00222 0.00000 -0.00125 -0.00112 -3.13513 D10 0.84058 -0.01808 0.00000 -0.06689 -0.06744 0.77314 D11 -1.07153 -0.00114 0.00000 0.01209 0.01102 -1.06051 D12 0.84821 -0.01662 0.00000 -0.07377 -0.07500 0.77321 D13 -3.06391 0.00274 0.00000 0.02684 0.02680 -3.03710 D14 1.22145 0.01361 0.00000 0.09449 0.09433 1.31578 D15 3.14120 -0.00187 0.00000 0.00863 0.00831 -3.13367 D16 -0.77092 0.01749 0.00000 0.10924 0.11012 -0.66081 D17 -0.00173 0.00009 0.00000 0.00558 0.00595 0.00422 D18 2.29411 0.01524 0.00000 0.08762 0.08843 2.38254 D19 -2.02245 0.00693 0.00000 0.05445 0.05543 -1.96702 D20 -2.30824 -0.01558 0.00000 -0.09179 -0.09260 -2.40084 D21 -0.01240 -0.00044 0.00000 -0.00975 -0.01012 -0.02252 D22 1.95422 -0.00875 0.00000 -0.04291 -0.04311 1.91111 D23 2.00098 -0.00630 0.00000 -0.03273 -0.03252 1.96846 D24 -1.98636 0.00885 0.00000 0.04932 0.04996 -1.93640 D25 -0.01973 0.00054 0.00000 0.01615 0.01696 -0.00277 D26 3.11497 -0.00048 0.00000 -0.02462 -0.02356 3.09141 D27 1.00740 0.00099 0.00000 -0.00505 -0.00623 1.00117 D28 -1.00873 0.00280 0.00000 -0.01717 -0.01710 -1.02583 D29 -1.13323 -0.00560 0.00000 -0.03142 -0.03025 -1.16348 D30 3.04238 -0.00413 0.00000 -0.01185 -0.01291 3.02947 D31 1.02624 -0.00232 0.00000 -0.02397 -0.02378 1.00246 D32 0.97251 -0.00536 0.00000 -0.03341 -0.03210 0.94041 D33 -1.13506 -0.00389 0.00000 -0.01384 -0.01476 -1.14982 D34 3.13199 -0.00208 0.00000 -0.02596 -0.02563 3.10636 D35 -0.94525 0.00573 0.00000 -0.00662 -0.00649 -0.95174 D36 1.18515 0.00353 0.00000 -0.00941 -0.00918 1.17597 D37 -3.11149 0.00183 0.00000 -0.01136 -0.01129 -3.12278 D38 -3.08460 0.00044 0.00000 -0.02169 -0.02003 -3.10463 D39 -0.95419 -0.00177 0.00000 -0.02448 -0.02273 -0.97692 D40 1.03235 -0.00346 0.00000 -0.02643 -0.02484 1.00751 D41 1.15837 0.00623 0.00000 0.01339 0.01200 1.17036 D42 -2.99441 0.00402 0.00000 0.01060 0.00930 -2.98511 D43 -1.00787 0.00233 0.00000 0.00865 0.00720 -1.00068 Item Value Threshold Converged? Maximum Force 0.021042 0.000015 NO RMS Force 0.008314 0.000010 NO Maximum Displacement 0.144873 0.000060 NO RMS Displacement 0.047076 0.000040 NO Predicted change in Energy=-2.136585D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391757 -0.137033 0.369192 2 6 0 -0.959192 1.211141 0.303692 3 1 0 -0.820627 -0.723704 1.190631 4 1 0 -1.674108 1.397148 1.114110 5 6 0 1.614638 2.145689 2.071985 6 1 0 2.327000 2.941329 1.837753 7 1 0 0.960993 2.405179 2.908845 8 6 0 2.070111 0.828559 2.033710 9 1 0 3.121085 0.673748 1.773526 10 1 0 1.747986 0.185669 2.856433 11 6 0 -0.107131 2.271221 0.018776 12 1 0 0.608911 2.126423 -0.782402 13 1 0 -0.493983 3.282995 0.063853 14 6 0 1.003360 -0.268217 0.239931 15 1 0 1.481521 0.295327 -0.552975 16 1 0 1.409740 -1.272705 0.315418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464188 0.000000 3 H 1.096756 2.132952 0.000000 4 H 2.133785 1.096577 2.287422 0.000000 5 C 3.483669 3.259577 3.865323 3.506236 0.000000 6 H 4.361723 4.018203 4.874299 4.349370 1.093329 7 H 3.839611 3.449588 3.989528 3.343794 1.093124 8 C 3.124705 3.509417 3.387723 3.897195 1.394185 9 H 3.869054 4.370110 4.222526 4.894079 2.127221 10 H 3.296818 3.859649 3.193686 4.026674 2.115377 11 C 2.450202 1.389588 3.294221 2.102184 2.682520 12 H 2.729604 2.115724 3.749621 3.056268 3.026447 13 H 3.435153 2.136942 4.174921 2.460113 3.126075 14 C 1.407221 2.458491 2.106710 3.272074 3.091444 15 H 2.132252 2.744025 3.062429 3.735128 3.214339 16 H 2.130266 3.432414 2.458035 4.156458 3.848757 6 7 8 9 10 6 H 0.000000 7 H 1.816775 0.000000 8 C 2.137332 2.117010 0.000000 9 H 2.403460 2.992122 1.093713 0.000000 10 H 2.994433 2.355489 1.092678 1.815574 0.000000 11 C 3.111707 3.084045 3.298729 4.006550 3.980362 12 H 3.237455 3.718463 3.427833 3.867046 4.278450 13 H 3.349836 3.313834 4.059454 4.774921 4.734803 14 C 3.821812 3.777822 2.357651 2.779203 2.758000 15 H 3.664934 4.087373 2.705866 2.871232 3.421563 16 H 4.573506 4.522617 2.793551 2.973795 2.949241 11 12 13 14 15 11 C 0.000000 12 H 1.084236 0.000000 13 H 1.084146 1.808364 0.000000 14 C 2.780440 2.633449 3.857998 0.000000 15 H 2.599014 2.041322 3.634454 1.083937 0.000000 16 H 3.866304 3.660684 4.943870 1.086204 1.793874 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 1.303560 0.907899 0.353652 2 6 0 1.549397 -0.535125 0.386701 3 1 0 1.258175 1.339982 1.360686 4 1 0 1.598418 -0.921415 1.411814 5 6 0 -1.686603 -0.871749 0.187125 6 1 0 -2.248855 -1.458149 -0.544568 7 1 0 -1.714428 -1.315093 1.185921 8 6 0 -1.788479 0.517476 0.128595 9 1 0 -2.433046 0.935939 -0.649629 10 1 0 -1.908563 1.030254 1.085978 11 6 0 0.860480 -1.341338 -0.511279 12 1 0 0.797798 -0.995023 -1.536806 13 1 0 0.958517 -2.418182 -0.432737 14 6 0 0.306761 1.383399 -0.518451 15 1 0 0.300602 0.984796 -1.526418 16 1 0 0.120682 2.453527 -0.512297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3832197 2.8420435 2.0394645 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5947919057 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999485 0.005150 -0.000282 -0.031686 Ang= 3.68 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.495953336 A.U. after 15 cycles NFock= 15 Conv=0.68D-09 -V/T= 2.0112 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 0.028435827 0.030728425 0.032751968 2 6 0.041034739 -0.001078279 0.034181679 3 1 -0.007657950 -0.010560934 -0.015524161 4 1 -0.013267017 0.000279461 -0.015490583 5 6 0.018168357 -0.014115200 0.016976663 6 1 -0.008453441 -0.000667356 -0.013132719 7 1 -0.010099281 0.000971744 -0.012497247 8 6 0.002473097 0.021968771 0.014362121 9 1 -0.006953383 -0.004907448 -0.012359533 10 1 -0.006755046 -0.005855756 -0.011463203 11 6 -0.032803131 -0.003936003 -0.021297976 12 1 0.010124650 0.002237537 0.005411701 13 1 0.002346387 0.003936399 0.007282113 14 6 -0.027940209 -0.024374711 -0.023168866 15 1 0.006751133 0.006156439 0.005176664 16 1 0.004595270 -0.000783090 0.008791378 ------------------------------------------------------------------- Cartesian Forces: Max 0.041034739 RMS 0.016352597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020581778 RMS 0.006954180 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05883 -0.00554 0.00158 0.00854 0.01091 Eigenvalues --- 0.01141 0.01897 0.01987 0.02133 0.02462 Eigenvalues --- 0.03214 0.03348 0.03422 0.03586 0.03867 Eigenvalues --- 0.04033 0.04677 0.04794 0.05055 0.05491 Eigenvalues --- 0.06133 0.06782 0.07315 0.07378 0.08666 Eigenvalues --- 0.09446 0.14141 0.16992 0.19181 0.21079 Eigenvalues --- 0.24602 0.29014 0.29438 0.29515 0.29638 Eigenvalues --- 0.29741 0.29956 0.35429 0.39368 0.39669 Eigenvalues --- 0.39718 0.41026 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R8 R5 1 0.65244 0.65089 0.17359 -0.13617 -0.12106 R3 D18 D20 A29 A23 1 -0.11207 0.09286 -0.08791 -0.07090 -0.06687 RFO step: Lambda0=1.354310759D-05 Lambda=-4.43384016D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.05011095 RMS(Int)= 0.00142840 Iteration 2 RMS(Cart)= 0.00145571 RMS(Int)= 0.00077339 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00077339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76691 -0.00560 0.00000 -0.02026 -0.01990 2.74701 R2 2.07257 -0.00298 0.00000 -0.00435 -0.00435 2.06822 R3 2.65926 -0.02058 0.00000 -0.03185 -0.03130 2.62796 R4 2.07223 -0.00275 0.00000 -0.00387 -0.00387 2.06835 R5 2.62594 -0.01447 0.00000 -0.01089 -0.01109 2.61485 R6 2.06609 -0.00318 0.00000 -0.00401 -0.00401 2.06209 R7 2.06571 -0.00330 0.00000 -0.00468 -0.00468 2.06102 R8 2.63463 -0.00849 0.00000 -0.01905 -0.01940 2.61523 R9 5.06923 -0.00955 0.00000 -0.20398 -0.20432 4.86490 R10 2.06682 -0.00305 0.00000 -0.00422 -0.00422 2.06260 R11 2.06486 -0.00319 0.00000 -0.00447 -0.00447 2.06039 R12 4.45531 -0.00840 0.00000 0.14882 0.14897 4.60429 R13 2.04891 0.00239 0.00000 0.00080 0.00080 2.04971 R14 2.04874 0.00314 0.00000 0.00210 0.00210 2.05084 R15 2.04834 0.00239 0.00000 0.00118 0.00118 2.04953 R16 2.05263 0.00305 0.00000 0.00002 0.00002 2.05265 A1 1.95465 -0.00072 0.00000 0.01626 0.01451 1.96915 A2 2.05549 0.00828 0.00000 0.02167 0.02229 2.07778 A3 1.98953 0.00378 0.00000 0.01994 0.01805 2.00758 A4 1.95604 -0.00052 0.00000 0.01637 0.01530 1.97134 A5 2.06459 0.00870 0.00000 0.01807 0.01818 2.08277 A6 2.00632 0.00276 0.00000 0.00966 0.00873 2.01506 A7 1.96153 0.00222 0.00000 0.01231 0.00920 1.97073 A8 2.05869 0.00524 0.00000 0.01677 0.01740 2.07608 A9 1.79278 -0.00832 0.00000 -0.06253 -0.06295 1.72983 A10 2.02710 0.00218 0.00000 0.01820 0.01853 2.04563 A11 1.76304 -0.00863 0.00000 -0.05104 -0.05090 1.71214 A12 1.80584 0.00268 0.00000 0.04239 0.04185 1.84769 A13 2.04225 0.00523 0.00000 0.02316 0.02210 2.06435 A14 2.02513 0.00227 0.00000 0.02081 0.01988 2.04501 A15 1.88868 0.00413 0.00000 -0.01979 -0.01987 1.86881 A16 1.95964 0.00183 0.00000 0.01409 0.01261 1.97225 A17 1.75986 -0.00905 0.00000 -0.02242 -0.02161 1.73825 A18 1.73734 -0.00869 0.00000 -0.03877 -0.03876 1.69857 A19 1.77310 -0.01441 0.00000 0.00083 0.00126 1.77437 A20 2.04269 0.00470 0.00000 0.01508 0.01464 2.05733 A21 2.07673 0.00630 0.00000 0.00670 0.00657 2.08331 A22 1.70666 -0.00498 0.00000 -0.03840 -0.03850 1.66816 A23 1.81407 0.00323 0.00000 -0.00619 -0.00629 1.80777 A24 1.97252 -0.00060 0.00000 0.00521 0.00472 1.97725 A25 1.91274 -0.01427 0.00000 -0.06375 -0.06338 1.84935 A26 2.04437 0.00507 0.00000 0.01528 0.01245 2.05681 A27 2.03839 0.00742 0.00000 0.02798 0.02720 2.06558 A28 1.68615 -0.00455 0.00000 -0.03843 -0.03869 1.64746 A29 1.78037 0.00176 0.00000 0.01874 0.01914 1.79951 A30 1.94614 -0.00001 0.00000 0.01880 0.01825 1.96439 D1 0.04365 -0.00016 0.00000 -0.02034 -0.02024 0.02341 D2 2.44054 0.01400 0.00000 0.03708 0.03774 2.47828 D3 -2.31420 -0.01440 0.00000 -0.09435 -0.09457 -2.40877 D4 0.08269 -0.00024 0.00000 -0.03694 -0.03660 0.04609 D5 1.10393 0.00098 0.00000 -0.02348 -0.02279 1.08114 D6 -0.79226 0.01332 0.00000 0.05832 0.05902 -0.73324 D7 3.11602 -0.00243 0.00000 -0.02800 -0.02814 3.08787 D8 -1.23895 -0.01167 0.00000 -0.09738 -0.09724 -1.33619 D9 -3.13513 0.00067 0.00000 -0.01558 -0.01543 3.13262 D10 0.77314 -0.01508 0.00000 -0.10190 -0.10260 0.67054 D11 -1.06051 -0.00163 0.00000 -0.01698 -0.01700 -1.07752 D12 0.77321 -0.01425 0.00000 -0.05637 -0.05660 0.71662 D13 -3.03710 0.00144 0.00000 -0.01302 -0.01315 -3.05025 D14 1.31578 0.01170 0.00000 0.04491 0.04518 1.36097 D15 -3.13367 -0.00093 0.00000 0.00552 0.00559 -3.12809 D16 -0.66081 0.01476 0.00000 0.04887 0.04904 -0.61177 D17 0.00422 0.00048 0.00000 -0.00443 -0.00468 -0.00046 D18 2.38254 0.01286 0.00000 0.07381 0.07431 2.45685 D19 -1.96702 0.00603 0.00000 0.02427 0.02403 -1.94298 D20 -2.40084 -0.01316 0.00000 -0.07210 -0.07260 -2.47343 D21 -0.02252 -0.00078 0.00000 0.00614 0.00639 -0.01613 D22 1.91111 -0.00762 0.00000 -0.04340 -0.04388 1.86723 D23 1.96846 -0.00543 0.00000 -0.04470 -0.04550 1.92296 D24 -1.93640 0.00695 0.00000 0.03354 0.03349 -1.90292 D25 -0.00277 0.00012 0.00000 -0.01599 -0.01679 -0.01956 D26 3.09141 -0.00057 0.00000 0.01817 0.01695 3.10836 D27 1.00117 -0.00001 0.00000 0.01408 0.01296 1.01413 D28 -1.02583 0.00146 0.00000 0.02341 0.02219 -1.00364 D29 -1.16348 -0.00390 0.00000 -0.00682 -0.00586 -1.16934 D30 3.02947 -0.00335 0.00000 -0.01091 -0.00985 3.01962 D31 1.00246 -0.00188 0.00000 -0.00158 -0.00062 1.00184 D32 0.94041 -0.00393 0.00000 0.00856 0.00850 0.94892 D33 -1.14982 -0.00338 0.00000 0.00447 0.00451 -1.14531 D34 3.10636 -0.00191 0.00000 0.01380 0.01374 3.12009 D35 -0.95174 0.00397 0.00000 0.03834 0.03702 -0.91473 D36 1.17597 0.00231 0.00000 0.01375 0.01440 1.19037 D37 -3.12278 0.00140 0.00000 0.02665 0.02629 -3.09649 D38 -3.10463 0.00086 0.00000 0.03235 0.03129 -3.07335 D39 -0.97692 -0.00080 0.00000 0.00776 0.00867 -0.96825 D40 1.00751 -0.00171 0.00000 0.02066 0.02056 1.02807 D41 1.17036 0.00393 0.00000 0.03489 0.03382 1.20419 D42 -2.98511 0.00227 0.00000 0.01030 0.01120 -2.97391 D43 -1.00068 0.00136 0.00000 0.02320 0.02310 -0.97758 Item Value Threshold Converged? Maximum Force 0.020582 0.000015 NO RMS Force 0.006954 0.000010 NO Maximum Displacement 0.155834 0.000060 NO RMS Displacement 0.050839 0.000040 NO Predicted change in Energy=-1.559832D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378881 -0.129827 0.388710 2 6 0 -0.914840 1.220768 0.346778 3 1 0 -0.830779 -0.741662 1.175651 4 1 0 -1.663238 1.407231 1.123385 5 6 0 1.582450 2.148347 2.045508 6 1 0 2.246233 2.969661 1.770609 7 1 0 0.887897 2.412670 2.843782 8 6 0 2.077779 0.856121 2.039915 9 1 0 3.121267 0.703536 1.758521 10 1 0 1.751958 0.194549 2.843000 11 6 0 -0.066119 2.278657 0.072501 12 1 0 0.682785 2.140912 -0.699938 13 1 0 -0.446645 3.293654 0.125055 14 6 0 0.986552 -0.320389 0.206476 15 1 0 1.479740 0.256962 -0.567932 16 1 0 1.382388 -1.328419 0.290456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453656 0.000000 3 H 1.094455 2.131954 0.000000 4 H 2.133511 1.094526 2.305094 0.000000 5 C 3.432473 3.159516 3.864256 3.454570 0.000000 6 H 4.290419 3.883079 4.857561 4.259584 1.091208 7 H 3.754517 3.302351 3.960596 3.237123 1.090647 8 C 3.119896 3.457665 3.429223 3.890881 1.383919 9 H 3.849924 4.307053 4.248176 4.877507 2.130211 10 H 3.266379 3.794214 3.213576 4.011389 2.117086 11 C 2.449205 1.383721 3.305143 2.101078 2.574397 12 H 2.732863 2.120066 3.757385 3.060492 2.889105 13 H 3.434287 2.136638 4.187492 2.456695 3.019453 14 C 1.390658 2.451558 2.102252 3.293445 3.135569 15 H 2.125851 2.738545 3.061998 3.749931 3.227686 16 H 2.132685 3.432023 2.454784 4.177725 3.899761 6 7 8 9 10 6 H 0.000000 7 H 1.818520 0.000000 8 C 2.137278 2.117750 0.000000 9 H 2.429229 3.014444 1.091481 0.000000 10 H 3.015888 2.380476 1.090313 1.819386 0.000000 11 C 2.950938 2.933958 3.238924 3.934857 3.914662 12 H 3.038881 3.560039 3.332190 3.749169 4.181371 13 H 3.172447 3.154143 3.997621 4.701800 4.671781 14 C 3.854574 3.799306 2.436483 2.830950 2.793253 15 H 3.662653 4.078866 2.741807 2.882086 3.422346 16 H 4.627157 4.556286 2.883815 3.050862 2.995245 11 12 13 14 15 11 C 0.000000 12 H 1.084662 0.000000 13 H 1.085256 1.812468 0.000000 14 C 2.807331 2.640428 3.888700 0.000000 15 H 2.624326 2.049837 3.662334 1.084562 0.000000 16 H 3.893158 3.675130 4.973558 1.086215 1.805474 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 1.342009 0.821925 0.359683 2 6 0 1.465858 -0.626383 0.373192 3 1 0 1.373197 1.260053 1.362131 4 1 0 1.546044 -1.038447 1.384013 5 6 0 -1.683782 -0.789157 0.183960 6 1 0 -2.228868 -1.370941 -0.561120 7 1 0 -1.676263 -1.259740 1.167833 8 6 0 -1.761901 0.591971 0.143773 9 1 0 -2.369476 1.053027 -0.637002 10 1 0 -1.826242 1.114988 1.098286 11 6 0 0.721751 -1.378712 -0.518430 12 1 0 0.627325 -1.013043 -1.535220 13 1 0 0.748213 -2.461649 -0.452646 14 6 0 0.435634 1.413996 -0.513166 15 1 0 0.373161 1.020933 -1.522063 16 1 0 0.315499 2.492983 -0.478282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3261776 2.9385459 2.0732847 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6928656305 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999540 -0.006435 -0.002483 0.029542 Ang= -3.48 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.511123560 A.U. after 15 cycles NFock= 15 Conv=0.27D-09 -V/T= 2.0109 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 0.023122926 0.022301883 0.029383337 2 6 0.031801804 0.000324864 0.029341958 3 1 -0.007414870 -0.009022422 -0.013714712 4 1 -0.011595656 0.000462351 -0.013812551 5 6 0.015285296 -0.009234225 0.014853892 6 1 -0.006493492 -0.001230488 -0.011401551 7 1 -0.008523390 0.000038198 -0.010326697 8 6 0.003730651 0.018068212 0.013499953 9 1 -0.005625802 -0.004146176 -0.011005455 10 1 -0.005998068 -0.005416029 -0.009715244 11 6 -0.026671671 -0.001978563 -0.019681210 12 1 0.008133538 0.001887903 0.005161983 13 1 0.002109763 0.002768157 0.006685616 14 6 -0.021847518 -0.019115659 -0.022019320 15 1 0.006354485 0.004531927 0.005076581 16 1 0.003632001 -0.000239934 0.007673418 ------------------------------------------------------------------- Cartesian Forces: Max 0.031801804 RMS 0.013620436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013232133 RMS 0.005526344 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05932 -0.00249 0.00207 0.00860 0.01079 Eigenvalues --- 0.01139 0.01909 0.01994 0.02155 0.02322 Eigenvalues --- 0.03203 0.03281 0.03373 0.03628 0.03828 Eigenvalues --- 0.04000 0.04732 0.04749 0.04987 0.05423 Eigenvalues --- 0.06103 0.06712 0.07271 0.07347 0.08594 Eigenvalues --- 0.09322 0.14146 0.16912 0.19131 0.21037 Eigenvalues --- 0.24563 0.29014 0.29438 0.29516 0.29641 Eigenvalues --- 0.29741 0.29952 0.35525 0.39367 0.39668 Eigenvalues --- 0.39716 0.41033 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R8 R5 1 0.66047 0.63446 0.17260 -0.13776 -0.11967 R3 D18 D20 A29 A23 1 -0.11288 0.10398 -0.09880 -0.06843 -0.06802 RFO step: Lambda0=8.153487628D-05 Lambda=-3.41299917D-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)= 0.05207169 RMS(Int)= 0.00307873 Iteration 2 RMS(Cart)= 0.00424507 RMS(Int)= 0.00077372 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00077371 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74701 -0.00191 0.00000 -0.01492 -0.01463 2.73238 R2 2.06822 -0.00176 0.00000 -0.00318 -0.00318 2.06504 R3 2.62796 -0.01290 0.00000 -0.01168 -0.01114 2.61682 R4 2.06835 -0.00179 0.00000 -0.00331 -0.00331 2.06505 R5 2.61485 -0.01045 0.00000 -0.01146 -0.01169 2.60316 R6 2.06209 -0.00200 0.00000 -0.00257 -0.00257 2.05952 R7 2.06102 -0.00212 0.00000 -0.00340 -0.00340 2.05763 R8 2.61523 -0.00605 0.00000 -0.01272 -0.01304 2.60219 R9 4.86490 -0.00706 0.00000 -0.22609 -0.22648 4.63843 R10 2.06260 -0.00196 0.00000 -0.00368 -0.00368 2.05893 R11 2.06039 -0.00208 0.00000 -0.00408 -0.00408 2.05632 R12 4.60429 -0.00580 0.00000 0.11467 0.11489 4.71917 R13 2.04971 0.00170 0.00000 0.00008 0.00008 2.04980 R14 2.05084 0.00217 0.00000 0.00167 0.00167 2.05250 R15 2.04953 0.00168 0.00000 0.00106 0.00106 2.05058 R16 2.05265 0.00214 0.00000 0.00008 0.00008 2.05273 A1 1.96915 -0.00059 0.00000 0.01566 0.01368 1.98284 A2 2.07778 0.00613 0.00000 0.02438 0.02481 2.10259 A3 2.00758 0.00294 0.00000 0.01690 0.01468 2.02226 A4 1.97134 -0.00044 0.00000 0.01362 0.01233 1.98367 A5 2.08277 0.00633 0.00000 0.01225 0.01234 2.09511 A6 2.01506 0.00230 0.00000 0.01612 0.01525 2.03031 A7 1.97073 0.00144 0.00000 0.01148 0.00909 1.97982 A8 2.07608 0.00399 0.00000 0.01395 0.01435 2.09044 A9 1.72983 -0.00699 0.00000 -0.05944 -0.05955 1.67029 A10 2.04563 0.00178 0.00000 0.01335 0.01355 2.05918 A11 1.71214 -0.00717 0.00000 -0.04166 -0.04114 1.67100 A12 1.84769 0.00226 0.00000 0.03604 0.03522 1.88291 A13 2.06435 0.00405 0.00000 0.02351 0.02222 2.08657 A14 2.04501 0.00176 0.00000 0.02177 0.02068 2.06569 A15 1.86881 0.00325 0.00000 -0.01223 -0.01226 1.85655 A16 1.97225 0.00131 0.00000 0.01361 0.01147 1.98372 A17 1.73825 -0.00747 0.00000 -0.02880 -0.02793 1.71032 A18 1.69857 -0.00733 0.00000 -0.05132 -0.05131 1.64726 A19 1.77437 -0.01028 0.00000 0.00990 0.01039 1.78476 A20 2.05733 0.00341 0.00000 0.01374 0.01339 2.07072 A21 2.08331 0.00469 0.00000 0.00995 0.00973 2.09304 A22 1.66816 -0.00492 0.00000 -0.05197 -0.05227 1.61589 A23 1.80777 0.00214 0.00000 -0.00818 -0.00824 1.79953 A24 1.97725 -0.00028 0.00000 0.00463 0.00386 1.98111 A25 1.84935 -0.01069 0.00000 -0.06040 -0.06001 1.78934 A26 2.05681 0.00373 0.00000 0.01717 0.01447 2.07129 A27 2.06558 0.00531 0.00000 0.01958 0.01887 2.08445 A28 1.64746 -0.00473 0.00000 -0.04496 -0.04489 1.60257 A29 1.79951 0.00154 0.00000 0.02568 0.02588 1.82539 A30 1.96439 -0.00006 0.00000 0.01534 0.01498 1.97937 D1 0.02341 -0.00015 0.00000 -0.02911 -0.02881 -0.00539 D2 2.47828 0.01187 0.00000 0.03517 0.03583 2.51411 D3 -2.40877 -0.01237 0.00000 -0.11084 -0.11081 -2.51958 D4 0.04609 -0.00035 0.00000 -0.04656 -0.04617 -0.00007 D5 1.08114 0.00075 0.00000 -0.02378 -0.02330 1.05784 D6 -0.73324 0.01146 0.00000 0.06042 0.06104 -0.67219 D7 3.08787 -0.00207 0.00000 -0.02407 -0.02411 3.06376 D8 -1.33619 -0.01041 0.00000 -0.10685 -0.10679 -1.44298 D9 3.13262 0.00030 0.00000 -0.02265 -0.02245 3.11016 D10 0.67054 -0.01323 0.00000 -0.10714 -0.10761 0.56293 D11 -1.07752 -0.00103 0.00000 -0.00932 -0.00911 -1.08663 D12 0.71662 -0.01176 0.00000 -0.06019 -0.06035 0.65627 D13 -3.05025 0.00133 0.00000 -0.01073 -0.01083 -3.06108 D14 1.36097 0.01031 0.00000 0.05552 0.05605 1.41702 D15 -3.12809 -0.00042 0.00000 0.00465 0.00481 -3.12327 D16 -0.61177 0.01267 0.00000 0.05411 0.05434 -0.55743 D17 -0.00046 0.00018 0.00000 -0.01896 -0.01919 -0.01965 D18 2.45685 0.01118 0.00000 0.07316 0.07373 2.53058 D19 -1.94298 0.00512 0.00000 0.01309 0.01285 -1.93013 D20 -2.47343 -0.01142 0.00000 -0.08283 -0.08335 -2.55678 D21 -0.01613 -0.00043 0.00000 0.00930 0.00957 -0.00656 D22 1.86723 -0.00648 0.00000 -0.05078 -0.05131 1.81592 D23 1.92296 -0.00496 0.00000 -0.06118 -0.06206 1.86090 D24 -1.90292 0.00604 0.00000 0.03094 0.03086 -1.87206 D25 -0.01956 -0.00002 0.00000 -0.02913 -0.03002 -0.04958 D26 3.10836 -0.00089 0.00000 0.02488 0.02394 3.13230 D27 1.01413 -0.00062 0.00000 0.02351 0.02279 1.03692 D28 -1.00364 0.00074 0.00000 0.03682 0.03580 -0.96785 D29 -1.16934 -0.00275 0.00000 0.01293 0.01361 -1.15572 D30 3.01962 -0.00249 0.00000 0.01157 0.01247 3.03209 D31 1.00184 -0.00112 0.00000 0.02487 0.02547 1.02731 D32 0.94892 -0.00304 0.00000 0.02231 0.02233 0.97125 D33 -1.14531 -0.00278 0.00000 0.02094 0.02118 -1.12413 D34 3.12009 -0.00141 0.00000 0.03425 0.03419 -3.12890 D35 -0.91473 0.00287 0.00000 0.05193 0.05033 -0.86439 D36 1.19037 0.00232 0.00000 0.03774 0.03831 1.22868 D37 -3.09649 0.00117 0.00000 0.04557 0.04514 -3.05135 D38 -3.07335 0.00060 0.00000 0.04440 0.04334 -3.03000 D39 -0.96825 0.00005 0.00000 0.03020 0.03132 -0.93693 D40 1.02807 -0.00110 0.00000 0.03804 0.03816 1.06623 D41 1.20419 0.00269 0.00000 0.04924 0.04786 1.25205 D42 -2.97391 0.00214 0.00000 0.03504 0.03584 -2.93806 D43 -0.97758 0.00099 0.00000 0.04288 0.04267 -0.93490 Item Value Threshold Converged? Maximum Force 0.013232 0.000015 NO RMS Force 0.005526 0.000010 NO Maximum Displacement 0.194152 0.000060 NO RMS Displacement 0.055447 0.000040 NO Predicted change in Energy=-1.307631D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367492 -0.120186 0.414292 2 6 0 -0.874856 1.233533 0.387864 3 1 0 -0.849790 -0.753773 1.162693 4 1 0 -1.668048 1.418800 1.116343 5 6 0 1.544140 2.154925 2.018136 6 1 0 2.155847 3.002406 1.709322 7 1 0 0.812632 2.405385 2.784790 8 6 0 2.086150 0.889130 2.031204 9 1 0 3.118377 0.743271 1.714467 10 1 0 1.765964 0.197830 2.808164 11 6 0 -0.022012 2.284776 0.132632 12 1 0 0.768618 2.147519 -0.597197 13 1 0 -0.388918 3.305614 0.187093 14 6 0 0.974664 -0.371655 0.184200 15 1 0 1.491564 0.211084 -0.571259 16 1 0 1.351706 -1.385887 0.279732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445916 0.000000 3 H 1.092770 2.133161 0.000000 4 H 2.133729 1.092776 2.322018 0.000000 5 C 3.376801 3.059132 3.863057 3.416616 0.000000 6 H 4.218403 3.749709 4.841646 4.181101 1.089851 7 H 3.659298 3.156914 3.921113 3.148149 1.088849 8 C 3.107005 3.403929 3.474648 3.900196 1.377020 9 H 3.819332 4.236289 4.276908 4.870725 2.136166 10 H 3.222327 3.728869 3.233464 4.018142 2.122163 11 C 2.445922 1.377534 3.313461 2.104053 2.454550 12 H 2.730631 2.122905 3.759515 3.066691 2.727902 13 H 3.433392 2.137747 4.200336 2.461655 2.900605 14 C 1.384760 2.457403 2.105254 3.325439 3.173520 15 H 2.130057 2.750503 3.069117 3.780176 3.238248 16 H 2.139100 3.439569 2.454745 4.205366 3.949232 6 7 8 9 10 6 H 0.000000 7 H 1.821343 0.000000 8 C 2.138785 2.118672 0.000000 9 H 2.455643 3.037215 1.089536 0.000000 10 H 3.037286 2.404723 1.088155 1.822827 0.000000 11 C 2.782806 2.783005 3.161764 3.839334 3.835449 12 H 2.824051 3.392089 3.198113 3.582886 4.048761 13 H 2.980762 3.000360 3.919962 4.604301 4.601288 14 C 3.886576 3.808053 2.497278 2.860119 2.799224 15 H 3.665215 4.066814 2.754286 2.855571 3.390570 16 H 4.684815 4.575988 2.963573 3.116554 3.012099 11 12 13 14 15 11 C 0.000000 12 H 1.084705 0.000000 13 H 1.086138 1.815539 0.000000 14 C 2.837718 2.645614 3.921946 0.000000 15 H 2.662062 2.067150 3.699652 1.085121 0.000000 16 H 3.922054 3.686998 5.004851 1.086257 1.814955 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 1.390318 0.703099 0.362364 2 6 0 1.368378 -0.742583 0.348376 3 1 0 1.521634 1.129155 1.360052 4 1 0 1.491710 -1.192552 1.336544 5 6 0 -1.686064 -0.678740 0.191551 6 1 0 -2.234699 -1.247691 -0.558829 7 1 0 -1.651633 -1.165916 1.164725 8 6 0 -1.709990 0.697676 0.158548 9 1 0 -2.263293 1.206755 -0.629985 10 1 0 -1.699796 1.237539 1.103284 11 6 0 0.543131 -1.411302 -0.528767 12 1 0 0.407584 -1.006939 -1.526114 13 1 0 0.471914 -2.494297 -0.486975 14 6 0 0.585545 1.425974 -0.502132 15 1 0 0.447925 1.059783 -1.514285 16 1 0 0.560747 2.509419 -0.428058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2880472 3.0449752 2.1107382 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9073160390 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999164 -0.007798 -0.005101 0.039811 Ang= -4.69 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.523885303 A.U. after 14 cycles NFock= 14 Conv=0.73D-09 -V/T= 2.0107 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 0.021583631 0.015383575 0.024240464 2 6 0.022707929 -0.002400056 0.024839002 3 1 -0.006628465 -0.007348645 -0.011899526 4 1 -0.009448717 0.000982637 -0.012144402 5 6 0.012198202 -0.005159675 0.012683769 6 1 -0.004646574 -0.001666681 -0.009062758 7 1 -0.006281093 -0.000368362 -0.007867769 8 6 0.004109177 0.012910727 0.011207333 9 1 -0.004311873 -0.002932531 -0.009055510 10 1 -0.004964735 -0.004356704 -0.007589926 11 6 -0.019064146 0.000991464 -0.018144485 12 1 0.005676569 0.001456360 0.004202701 13 1 0.001518290 0.001727492 0.005881855 14 6 -0.020250835 -0.012414690 -0.018167704 15 1 0.005194156 0.003043704 0.004496563 16 1 0.002608484 0.000151386 0.006380392 ------------------------------------------------------------------- Cartesian Forces: Max 0.024839002 RMS 0.010948252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011503989 RMS 0.004208000 Search for a saddle point. Step number 8 out of a maximum of 99 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 --- -0.05869 0.00041 0.00259 0.00858 0.01061 Eigenvalues --- 0.01136 0.01874 0.01975 0.02120 0.02234 Eigenvalues --- 0.03173 0.03306 0.03324 0.03640 0.03771 Eigenvalues --- 0.04011 0.04681 0.04740 0.04980 0.05344 Eigenvalues --- 0.06063 0.06628 0.07184 0.07326 0.08488 Eigenvalues --- 0.09181 0.14073 0.16816 0.19283 0.20956 Eigenvalues --- 0.24492 0.29014 0.29439 0.29516 0.29640 Eigenvalues --- 0.29742 0.29948 0.35504 0.39367 0.39666 Eigenvalues --- 0.39714 0.41026 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R8 R5 1 0.68193 0.60120 0.17207 -0.13974 -0.11946 D18 R3 D20 A23 A22 1 0.11369 -0.10965 -0.10953 -0.07114 -0.07037 RFO step: Lambda0=2.738428341D-04 Lambda=-2.48754018D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.862 Iteration 1 RMS(Cart)= 0.06418899 RMS(Int)= 0.00335269 Iteration 2 RMS(Cart)= 0.00295038 RMS(Int)= 0.00180603 Iteration 3 RMS(Cart)= 0.00000585 RMS(Int)= 0.00180602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00180602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73238 -0.00118 0.00000 -0.03331 -0.03250 2.69988 R2 2.06504 -0.00096 0.00000 -0.00460 -0.00460 2.06043 R3 2.61682 -0.01150 0.00000 -0.06682 -0.06647 2.55034 R4 2.06505 -0.00107 0.00000 -0.00533 -0.00533 2.05972 R5 2.60316 -0.00545 0.00000 -0.00468 -0.00417 2.59899 R6 2.05952 -0.00134 0.00000 -0.00435 -0.00435 2.05517 R7 2.05763 -0.00140 0.00000 -0.00512 -0.00512 2.05251 R8 2.60219 -0.00395 0.00000 -0.00015 -0.00096 2.60123 R9 4.63843 -0.00402 0.00000 -0.08966 -0.08958 4.54885 R10 2.05893 -0.00106 0.00000 -0.00305 -0.00305 2.05588 R11 2.05632 -0.00119 0.00000 -0.00418 -0.00418 2.05213 R12 4.71917 -0.00384 0.00000 -0.15351 -0.15409 4.56508 R13 2.04980 0.00113 0.00000 0.00038 0.00038 2.05018 R14 2.05250 0.00141 0.00000 0.00098 0.00098 2.05348 R15 2.05058 0.00098 0.00000 -0.00130 -0.00130 2.04928 R16 2.05273 0.00133 0.00000 0.00079 0.00079 2.05352 A1 1.98284 -0.00018 0.00000 0.03423 0.02824 2.01107 A2 2.10259 0.00410 0.00000 0.02821 0.02634 2.12893 A3 2.02226 0.00199 0.00000 0.03340 0.02771 2.04997 A4 1.98367 0.00009 0.00000 0.03680 0.03164 2.01530 A5 2.09511 0.00404 0.00000 0.03163 0.03038 2.12549 A6 2.03031 0.00166 0.00000 0.02212 0.01628 2.04659 A7 1.97982 0.00078 0.00000 0.02755 0.02323 2.00305 A8 2.09044 0.00291 0.00000 0.02038 0.01851 2.10895 A9 1.67029 -0.00530 0.00000 -0.06651 -0.06587 1.60442 A10 2.05918 0.00132 0.00000 0.02012 0.01877 2.07795 A11 1.67100 -0.00477 0.00000 -0.05822 -0.05778 1.61322 A12 1.88291 0.00096 0.00000 0.00427 0.00420 1.88711 A13 2.08657 0.00249 0.00000 0.02006 0.01896 2.10552 A14 2.06569 0.00134 0.00000 0.01952 0.01879 2.08449 A15 1.85655 0.00233 0.00000 0.02625 0.02555 1.88210 A16 1.98372 0.00091 0.00000 0.02692 0.02135 2.00507 A17 1.71032 -0.00536 0.00000 -0.07711 -0.07643 1.63389 A18 1.64726 -0.00586 0.00000 -0.07106 -0.07038 1.57688 A19 1.78476 -0.00684 0.00000 -0.04615 -0.04454 1.74022 A20 2.07072 0.00201 0.00000 0.02191 0.01772 2.08845 A21 2.09304 0.00330 0.00000 0.01800 0.01678 2.10982 A22 1.61589 -0.00412 0.00000 -0.08156 -0.08118 1.53471 A23 1.79953 0.00133 0.00000 0.02320 0.02265 1.82218 A24 1.98111 -0.00004 0.00000 0.01658 0.01577 1.99687 A25 1.78934 -0.00631 0.00000 -0.02859 -0.02665 1.76270 A26 2.07129 0.00252 0.00000 0.03449 0.03060 2.10189 A27 2.08445 0.00306 0.00000 0.02038 0.01842 2.10288 A28 1.60257 -0.00456 0.00000 -0.09245 -0.09214 1.51044 A29 1.82539 0.00073 0.00000 -0.00199 -0.00208 1.82331 A30 1.97937 0.00014 0.00000 0.01337 0.01081 1.99019 D1 -0.00539 0.00003 0.00000 0.00922 0.00864 0.00324 D2 2.51411 0.00970 0.00000 0.16040 0.16156 2.67567 D3 -2.51958 -0.00992 0.00000 -0.15443 -0.15632 -2.67590 D4 -0.00007 -0.00026 0.00000 -0.00325 -0.00340 -0.00348 D5 1.05784 0.00074 0.00000 0.00147 0.00178 1.05963 D6 -0.67219 0.00906 0.00000 0.11681 0.11815 -0.55404 D7 3.06376 -0.00137 0.00000 -0.01144 -0.01118 3.05257 D8 -1.44298 -0.00872 0.00000 -0.16591 -0.16682 -1.60980 D9 3.11016 -0.00040 0.00000 -0.05057 -0.05045 3.05972 D10 0.56293 -0.01083 0.00000 -0.17881 -0.17978 0.38315 D11 -1.08663 -0.00067 0.00000 0.01624 0.01525 -1.07137 D12 0.65627 -0.00897 0.00000 -0.10060 -0.10152 0.55474 D13 -3.06108 0.00098 0.00000 0.01172 0.01135 -3.04972 D14 1.41702 0.00874 0.00000 0.17639 0.17609 1.59311 D15 -3.12327 0.00045 0.00000 0.05955 0.05931 -3.06396 D16 -0.55743 0.01039 0.00000 0.17187 0.17219 -0.38524 D17 -0.01965 0.00004 0.00000 -0.00238 -0.00234 -0.02199 D18 2.53058 0.00894 0.00000 0.12728 0.12814 2.65872 D19 -1.93013 0.00386 0.00000 0.06587 0.06648 -1.86365 D20 -2.55678 -0.00908 0.00000 -0.13206 -0.13291 -2.68969 D21 -0.00656 -0.00018 0.00000 -0.00240 -0.00242 -0.00898 D22 1.81592 -0.00526 0.00000 -0.06381 -0.06408 1.75184 D23 1.86090 -0.00447 0.00000 -0.07285 -0.07327 1.78763 D24 -1.87206 0.00443 0.00000 0.05681 0.05722 -1.81484 D25 -0.04958 -0.00065 0.00000 -0.00459 -0.00444 -0.05402 D26 3.13230 -0.00123 0.00000 -0.03750 -0.03678 3.09552 D27 1.03692 -0.00095 0.00000 -0.02944 -0.03139 1.00553 D28 -0.96785 0.00003 0.00000 -0.02768 -0.02835 -0.99619 D29 -1.15572 -0.00200 0.00000 -0.02884 -0.02664 -1.18236 D30 3.03209 -0.00172 0.00000 -0.02079 -0.02125 3.01084 D31 1.02731 -0.00074 0.00000 -0.01903 -0.01820 1.00911 D32 0.97125 -0.00235 0.00000 -0.03115 -0.02963 0.94162 D33 -1.12413 -0.00208 0.00000 -0.02309 -0.02424 -1.14837 D34 -3.12890 -0.00110 0.00000 -0.02133 -0.02119 3.13309 D35 -0.86439 0.00154 0.00000 0.01330 0.01218 -0.85221 D36 1.22868 0.00187 0.00000 0.01899 0.01945 1.24813 D37 -3.05135 0.00075 0.00000 0.00480 0.00485 -3.04650 D38 -3.03000 0.00034 0.00000 0.01613 0.01654 -3.01346 D39 -0.93693 0.00066 0.00000 0.02183 0.02381 -0.91312 D40 1.06623 -0.00045 0.00000 0.00764 0.00921 1.07544 D41 1.25205 0.00131 0.00000 0.01361 0.01124 1.26329 D42 -2.93806 0.00164 0.00000 0.01930 0.01851 -2.91955 D43 -0.93490 0.00053 0.00000 0.00512 0.00391 -0.93099 Item Value Threshold Converged? Maximum Force 0.011504 0.000015 NO RMS Force 0.004208 0.000010 NO Maximum Displacement 0.212105 0.000060 NO RMS Displacement 0.064478 0.000040 NO Predicted change in Energy=-1.640528D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313135 -0.098022 0.481261 2 6 0 -0.824149 1.235754 0.447516 3 1 0 -0.858230 -0.788331 1.125599 4 1 0 -1.699524 1.418194 1.070765 5 6 0 1.539289 2.150494 1.990147 6 1 0 2.117630 2.994110 1.620550 7 1 0 0.778432 2.406112 2.721898 8 6 0 2.067329 0.879292 1.990907 9 1 0 3.066359 0.693700 1.602226 10 1 0 1.721746 0.158350 2.725811 11 6 0 -0.018383 2.313172 0.162154 12 1 0 0.821895 2.191184 -0.513180 13 1 0 -0.401801 3.328100 0.223250 14 6 0 0.984372 -0.372837 0.231601 15 1 0 1.551478 0.237828 -0.462284 16 1 0 1.365239 -1.384329 0.344256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428717 0.000000 3 H 1.090334 2.134918 0.000000 4 H 2.137405 1.089956 2.362104 0.000000 5 C 3.280858 2.966867 3.890017 3.445495 0.000000 6 H 4.094859 3.622414 4.838138 4.166106 1.087551 7 H 3.533080 3.018412 3.928269 3.137274 1.086141 8 C 2.983417 3.296932 3.476869 3.914876 1.376511 9 H 3.647515 4.094292 4.222084 4.849844 2.145850 10 H 3.040472 3.582319 3.180119 4.003933 2.131463 11 C 2.450013 1.375326 3.354533 2.110164 2.407148 12 H 2.741836 2.131958 3.792878 3.076353 2.604411 13 H 3.436966 2.146295 4.238816 2.459696 2.876892 14 C 1.349584 2.430006 2.089749 3.333959 3.125319 15 H 2.116566 2.732617 3.062853 3.783188 3.110122 16 H 2.119031 3.415979 2.430951 4.216008 3.903105 6 7 8 9 10 6 H 0.000000 7 H 1.830890 0.000000 8 C 2.147592 2.127624 0.000000 9 H 2.488435 3.069304 1.087924 0.000000 10 H 3.069180 2.437682 1.085942 1.832220 0.000000 11 C 2.674536 2.682506 3.122586 3.769898 3.774076 12 H 2.622294 3.242501 3.089113 3.428560 3.928513 13 H 2.900263 2.913116 3.901009 4.568344 4.562847 14 C 3.814418 3.737184 2.415736 2.711233 2.654612 15 H 3.500831 3.929131 2.587609 2.600939 3.193628 16 H 4.622310 4.512756 2.885891 2.965553 2.859853 11 12 13 14 15 11 C 0.000000 12 H 1.084908 0.000000 13 H 1.086655 1.825469 0.000000 14 C 2.867923 2.674939 3.952021 0.000000 15 H 2.676087 2.085781 3.719548 1.084433 0.000000 16 H 3.952099 3.716815 5.034288 1.086677 1.821149 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 1.331134 0.706388 0.335274 2 6 0 1.322275 -0.722299 0.332663 3 1 0 1.613915 1.167603 1.281923 4 1 0 1.595548 -1.194423 1.276286 5 6 0 -1.641995 -0.675885 0.217576 6 1 0 -2.150641 -1.260777 -0.545279 7 1 0 -1.540120 -1.171771 1.178525 8 6 0 -1.647831 0.699874 0.172480 9 1 0 -2.145053 1.225858 -0.639733 10 1 0 -1.559282 1.264435 1.095898 11 6 0 0.517766 -1.440125 -0.521159 12 1 0 0.281224 -1.038383 -1.500790 13 1 0 0.458902 -2.523085 -0.453685 14 6 0 0.555106 1.427483 -0.500894 15 1 0 0.307895 1.047175 -1.485905 16 1 0 0.518879 2.510752 -0.422886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2764416 3.2525755 2.1890667 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7013360115 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.70D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.003740 -0.009513 -0.000249 Ang= 1.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.538760905 A.U. after 15 cycles NFock= 15 Conv=0.54D-09 -V/T= 2.0101 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 -0.011614848 0.009465275 0.019197609 2 6 0.010173284 0.006901560 0.013593249 3 1 -0.004365910 -0.004257598 -0.007768047 4 1 -0.005801105 0.000266185 -0.007812401 5 6 0.010521922 -0.007132699 0.008902451 6 1 -0.002256088 -0.001227873 -0.004908151 7 1 -0.003006641 0.000228214 -0.004108020 8 6 0.002729820 0.012387207 0.008626683 9 1 -0.002632633 -0.001015207 -0.004549133 10 1 -0.002107446 -0.001837166 -0.003862081 11 6 -0.011874031 -0.003989169 -0.011678048 12 1 0.002403691 0.001537420 0.002352669 13 1 0.000594920 0.000298824 0.003801546 14 6 0.013016985 -0.013062100 -0.017841246 15 1 0.002544388 0.001132728 0.002083299 16 1 0.001673692 0.000304400 0.003969620 ------------------------------------------------------------------- Cartesian Forces: Max 0.019197609 RMS 0.007522754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019361528 RMS 0.003111082 Search for a saddle point. Step number 9 out of a maximum of 99 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 --- -0.05740 0.00051 0.00267 0.00816 0.00931 Eigenvalues --- 0.01130 0.01644 0.01863 0.02036 0.02089 Eigenvalues --- 0.03103 0.03142 0.03353 0.03581 0.03738 Eigenvalues --- 0.03957 0.04595 0.04692 0.04845 0.05193 Eigenvalues --- 0.05977 0.06407 0.07141 0.07270 0.08224 Eigenvalues --- 0.08866 0.13900 0.16616 0.19556 0.21527 Eigenvalues --- 0.25017 0.29014 0.29439 0.29520 0.29642 Eigenvalues --- 0.29741 0.29945 0.35503 0.39365 0.39663 Eigenvalues --- 0.39714 0.40996 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R8 D18 1 -0.65515 -0.59408 -0.16840 0.13830 -0.13763 D20 R3 R5 D10 A28 1 0.13489 0.12337 0.11676 0.08772 0.08539 RFO step: Lambda0=9.945716499D-04 Lambda=-1.46831901D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.06084580 RMS(Int)= 0.00287289 Iteration 2 RMS(Cart)= 0.00260553 RMS(Int)= 0.00091158 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00091157 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69988 0.00290 0.00000 -0.04154 -0.04152 2.65837 R2 2.06043 0.00029 0.00000 -0.00298 -0.00298 2.05746 R3 2.55034 0.01936 0.00000 0.14265 0.14249 2.69283 R4 2.05972 0.00024 0.00000 -0.00176 -0.00176 2.05796 R5 2.59899 -0.00473 0.00000 -0.03033 -0.03014 2.56885 R6 2.05517 -0.00048 0.00000 -0.00179 -0.00179 2.05338 R7 2.05251 -0.00061 0.00000 -0.00309 -0.00309 2.04942 R8 2.60123 -0.00604 0.00000 -0.01279 -0.01280 2.58843 R9 4.54885 0.00233 0.00000 -0.14400 -0.14416 4.40469 R10 2.05588 -0.00062 0.00000 -0.00295 -0.00295 2.05293 R11 2.05213 -0.00072 0.00000 -0.00394 -0.00394 2.04819 R12 4.56508 0.00193 0.00000 -0.13325 -0.13311 4.43197 R13 2.05018 0.00022 0.00000 -0.00234 -0.00234 2.04784 R14 2.05348 0.00028 0.00000 0.00062 0.00062 2.05410 R15 2.04928 0.00064 0.00000 -0.00019 -0.00019 2.04909 R16 2.05352 0.00071 0.00000 0.00038 0.00038 2.05390 A1 2.01107 0.00057 0.00000 0.04151 0.03916 2.05024 A2 2.12893 -0.00084 0.00000 0.01078 0.00984 2.13876 A3 2.04997 0.00217 0.00000 -0.00356 -0.00674 2.04322 A4 2.01530 0.00001 0.00000 0.02987 0.02594 2.04124 A5 2.12549 0.00099 0.00000 0.00336 0.00197 2.12746 A6 2.04659 0.00106 0.00000 0.02523 0.02160 2.06819 A7 2.00305 0.00026 0.00000 0.00497 0.00363 2.00668 A8 2.10895 -0.00015 0.00000 0.00372 0.00273 2.11168 A9 1.60442 -0.00229 0.00000 -0.03927 -0.03921 1.56521 A10 2.07795 0.00166 0.00000 0.02082 0.02072 2.09866 A11 1.61322 -0.00423 0.00000 -0.02931 -0.02917 1.58405 A12 1.88711 0.00233 0.00000 0.00174 0.00188 1.88898 A13 2.10552 0.00114 0.00000 0.00668 0.00646 2.11199 A14 2.08449 0.00040 0.00000 0.01462 0.01472 2.09921 A15 1.88210 0.00135 0.00000 0.03274 0.03309 1.91519 A16 2.00507 0.00019 0.00000 0.00705 0.00480 2.00987 A17 1.63389 -0.00382 0.00000 -0.06653 -0.06650 1.56739 A18 1.57688 -0.00165 0.00000 -0.03354 -0.03376 1.54312 A19 1.74022 0.00020 0.00000 0.02625 0.02734 1.76756 A20 2.08845 0.00202 0.00000 0.02532 0.02568 2.11413 A21 2.10982 -0.00061 0.00000 -0.00298 -0.00395 2.10587 A22 1.53471 -0.00421 0.00000 -0.07969 -0.08022 1.45449 A23 1.82218 0.00018 0.00000 0.00158 0.00152 1.82370 A24 1.99687 0.00029 0.00000 -0.00086 -0.00170 1.99517 A25 1.76270 -0.00342 0.00000 -0.01887 -0.01903 1.74367 A26 2.10189 0.00046 0.00000 -0.00501 -0.00580 2.09609 A27 2.10288 0.00187 0.00000 -0.00705 -0.00718 2.09569 A28 1.51044 -0.00270 0.00000 -0.04955 -0.04955 1.46088 A29 1.82331 0.00085 0.00000 0.04811 0.04800 1.87131 A30 1.99019 -0.00004 0.00000 0.02102 0.02169 2.01188 D1 0.00324 0.00009 0.00000 -0.02515 -0.02414 -0.02090 D2 2.67567 0.00507 0.00000 0.11613 0.11778 2.79345 D3 -2.67590 -0.00496 0.00000 -0.13813 -0.13884 -2.81474 D4 -0.00348 0.00002 0.00000 0.00315 0.00308 -0.00040 D5 1.05963 -0.00109 0.00000 -0.04048 -0.04052 1.01911 D6 -0.55404 0.00404 0.00000 0.03036 0.02985 -0.52419 D7 3.05257 -0.00163 0.00000 0.00270 0.00225 3.05483 D8 -1.60980 -0.00582 0.00000 -0.16716 -0.16625 -1.77605 D9 3.05972 -0.00070 0.00000 -0.09632 -0.09588 2.96384 D10 0.38315 -0.00636 0.00000 -0.12398 -0.12347 0.25967 D11 -1.07137 0.00111 0.00000 0.01758 0.01800 -1.05337 D12 0.55474 -0.00328 0.00000 -0.05518 -0.05516 0.49958 D13 -3.04972 0.00101 0.00000 -0.00210 -0.00212 -3.05184 D14 1.59311 0.00591 0.00000 0.16228 0.16301 1.75612 D15 -3.06396 0.00152 0.00000 0.08952 0.08985 -2.97411 D16 -0.38524 0.00581 0.00000 0.14260 0.14289 -0.24235 D17 -0.02199 0.00001 0.00000 0.00628 0.00639 -0.01560 D18 2.65872 0.00431 0.00000 0.07800 0.07804 2.73676 D19 -1.86365 0.00331 0.00000 0.06403 0.06428 -1.79937 D20 -2.68969 -0.00427 0.00000 -0.06555 -0.06562 -2.75531 D21 -0.00898 0.00003 0.00000 0.00618 0.00602 -0.00295 D22 1.75184 -0.00097 0.00000 -0.00780 -0.00773 1.74411 D23 1.78763 -0.00134 0.00000 -0.04022 -0.04029 1.74734 D24 -1.81484 0.00297 0.00000 0.03151 0.03135 -1.78349 D25 -0.05402 0.00197 0.00000 0.01753 0.01760 -0.03643 D26 3.09552 0.00042 0.00000 -0.02128 -0.02132 3.07420 D27 1.00553 -0.00090 0.00000 -0.03443 -0.03437 0.97117 D28 -0.99619 -0.00010 0.00000 -0.01246 -0.01275 -1.00894 D29 -1.18236 0.00030 0.00000 -0.02041 -0.01998 -1.20234 D30 3.01084 -0.00102 0.00000 -0.03356 -0.03302 2.97782 D31 1.00911 -0.00022 0.00000 -0.01159 -0.01140 0.99771 D32 0.94162 0.00094 0.00000 -0.00949 -0.00898 0.93264 D33 -1.14837 -0.00038 0.00000 -0.02264 -0.02202 -1.17039 D34 3.13309 0.00042 0.00000 -0.00066 -0.00040 3.13269 D35 -0.85221 0.00104 0.00000 0.02842 0.02752 -0.82469 D36 1.24813 0.00085 0.00000 0.01308 0.01336 1.26149 D37 -3.04650 0.00016 0.00000 0.02448 0.02405 -3.02245 D38 -3.01346 0.00105 0.00000 0.04017 0.04030 -2.97316 D39 -0.91312 0.00085 0.00000 0.02483 0.02614 -0.88698 D40 1.07544 0.00016 0.00000 0.03623 0.03683 1.11227 D41 1.26329 0.00111 0.00000 0.03794 0.03657 1.29986 D42 -2.91955 0.00092 0.00000 0.02260 0.02241 -2.89714 D43 -0.93099 0.00023 0.00000 0.03400 0.03310 -0.89790 Item Value Threshold Converged? Maximum Force 0.019362 0.000015 NO RMS Force 0.003111 0.000010 NO Maximum Displacement 0.212845 0.000060 NO RMS Displacement 0.060758 0.000040 NO Predicted change in Energy=-8.264836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328856 -0.071059 0.523553 2 6 0 -0.819019 1.247230 0.495431 3 1 0 -0.919046 -0.815068 1.056022 4 1 0 -1.769938 1.431041 0.993372 5 6 0 1.538206 2.153834 1.958723 6 1 0 2.088477 2.988142 1.532297 7 1 0 0.778408 2.428398 2.682242 8 6 0 2.061452 0.887985 1.954421 9 1 0 3.032647 0.685359 1.511807 10 1 0 1.721545 0.153747 2.675605 11 6 0 -0.012593 2.307740 0.225444 12 1 0 0.865271 2.198968 -0.400548 13 1 0 -0.392966 3.323934 0.290249 14 6 0 1.037957 -0.386175 0.272341 15 1 0 1.626429 0.236939 -0.391891 16 1 0 1.390573 -1.408244 0.383408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406747 0.000000 3 H 1.088759 2.139471 0.000000 4 H 2.133952 1.089026 2.402695 0.000000 5 C 3.239719 2.918846 3.958198 3.521100 0.000000 6 H 4.027378 3.543925 4.872006 4.195518 1.086604 7 H 3.483282 2.954500 4.005747 3.215753 1.084508 8 C 2.946306 3.248819 3.548363 3.987239 1.369737 9 H 3.584483 4.022941 4.251458 4.887702 2.142314 10 H 2.980941 3.521836 3.245670 4.080667 2.132576 11 C 2.418176 1.359375 3.356106 2.108691 2.330863 12 H 2.726339 2.131999 3.793388 3.078482 2.453780 13 H 3.403604 2.129864 4.241993 2.444070 2.807554 14 C 1.424985 2.483171 2.151270 3.421466 3.089624 15 H 2.180834 2.790742 3.111690 3.857478 3.034412 16 H 2.182691 3.456355 2.477621 4.292135 3.897668 6 7 8 9 10 6 H 0.000000 7 H 1.830838 0.000000 8 C 2.142331 2.132791 0.000000 9 H 2.488913 3.080535 1.086362 0.000000 10 H 3.078244 2.462435 1.083858 1.831945 0.000000 11 C 2.566185 2.583814 3.050693 3.682436 3.694619 12 H 2.419694 3.092535 2.948797 3.262764 3.791945 13 H 2.795174 2.809934 3.837640 4.493228 4.495683 14 C 3.751946 3.714405 2.345296 2.581327 2.556264 15 H 3.388968 3.869356 2.473516 2.408858 3.070097 16 H 4.597307 4.514333 2.861962 2.890132 2.793479 11 12 13 14 15 11 C 0.000000 12 H 1.083670 0.000000 13 H 1.086984 1.823707 0.000000 14 C 2.891890 2.676857 3.976527 0.000000 15 H 2.712141 2.104517 3.751374 1.084332 0.000000 16 H 3.975219 3.728607 5.057983 1.086876 1.833942 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 1.332991 0.680152 0.324550 2 6 0 1.318300 -0.726169 0.293203 3 1 0 1.761674 1.158454 1.203671 4 1 0 1.756787 -1.243526 1.145288 5 6 0 -1.599779 -0.693381 0.234818 6 1 0 -2.080412 -1.269660 -0.551058 7 1 0 -1.458806 -1.223439 1.170405 8 6 0 -1.611188 0.676130 0.212690 9 1 0 -2.088489 1.218789 -0.598413 10 1 0 -1.482175 1.238557 1.130175 11 6 0 0.481369 -1.417640 -0.524913 12 1 0 0.143461 -0.997737 -1.465041 13 1 0 0.427215 -2.502075 -0.473901 14 6 0 0.478043 1.474078 -0.493574 15 1 0 0.157417 1.106732 -1.462094 16 1 0 0.464911 2.554890 -0.379675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2819976 3.3729834 2.2274766 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8007462288 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.52D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.008471 -0.015176 -0.003530 Ang= -2.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540914119 A.U. after 15 cycles NFock= 15 Conv=0.70D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042368617 -0.016638572 -0.000984748 2 6 -0.005402836 -0.006419079 0.009210164 3 1 -0.001857483 -0.001979727 -0.004304519 4 1 -0.002575267 0.000103433 -0.003870693 5 6 0.002180253 0.004594390 0.003611850 6 1 -0.000131878 -0.000658805 -0.001219522 7 1 -0.000687519 -0.000149771 -0.000727446 8 6 0.003982333 -0.003268990 0.004029388 9 1 -0.000317447 0.000368594 -0.000848929 10 1 0.000044468 -0.000200127 -0.000089719 11 6 0.004557931 0.014440361 -0.009535922 12 1 -0.000567638 0.000194047 -0.000523864 13 1 0.000504165 0.000449718 0.001951761 14 6 -0.042079556 0.009654241 0.000820505 15 1 -0.000261762 -0.001287353 -0.000185828 16 1 0.000243621 0.000797639 0.002667521 ------------------------------------------------------------------- Cartesian Forces: Max 0.042368617 RMS 0.009747422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038376234 RMS 0.004740670 Search for a saddle point. Step number 10 out of a maximum of 99 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 --- -0.05515 -0.00536 0.00066 0.00293 0.00874 Eigenvalues --- 0.01127 0.01468 0.01834 0.02056 0.02115 Eigenvalues --- 0.03059 0.03140 0.03305 0.03583 0.03709 Eigenvalues --- 0.04134 0.04554 0.04633 0.04786 0.05426 Eigenvalues --- 0.05957 0.06340 0.07063 0.07256 0.08035 Eigenvalues --- 0.08648 0.13906 0.16505 0.20131 0.23278 Eigenvalues --- 0.28991 0.29182 0.29438 0.29620 0.29738 Eigenvalues --- 0.29864 0.30820 0.35703 0.39365 0.39661 Eigenvalues --- 0.39742 0.40986 Eigenvectors required to have negative eigenvalues: R12 R9 R1 D18 D20 1 0.64115 0.57833 0.15743 0.15697 -0.14984 R8 R5 D16 D10 A22 1 -0.14663 -0.13816 0.10840 -0.10325 -0.10056 RFO step: Lambda0=9.530863325D-04 Lambda=-1.68247392D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.07008667 RMS(Int)= 0.00417755 Iteration 2 RMS(Cart)= 0.00408825 RMS(Int)= 0.00094809 Iteration 3 RMS(Cart)= 0.00001208 RMS(Int)= 0.00094805 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65837 0.00810 0.00000 -0.00558 -0.00541 2.65295 R2 2.05746 0.00025 0.00000 -0.00081 -0.00081 2.05665 R3 2.69283 -0.03838 0.00000 -0.12445 -0.12412 2.56871 R4 2.05796 0.00050 0.00000 -0.00299 -0.00299 2.05497 R5 2.56885 0.01382 0.00000 0.09799 0.09782 2.66667 R6 2.05338 -0.00009 0.00000 -0.00075 -0.00075 2.05264 R7 2.04942 -0.00004 0.00000 -0.00107 -0.00107 2.04836 R8 2.58843 0.00425 0.00000 0.04211 0.04194 2.63037 R9 4.40469 0.00247 0.00000 -0.17390 -0.17454 4.23015 R10 2.05293 -0.00001 0.00000 0.00026 0.00026 2.05318 R11 2.04819 0.00006 0.00000 -0.00055 -0.00055 2.04764 R12 4.43197 0.00447 0.00000 -0.09852 -0.09799 4.33398 R13 2.04784 -0.00018 0.00000 0.00006 0.00006 2.04790 R14 2.05410 0.00036 0.00000 0.00038 0.00038 2.05448 R15 2.04909 -0.00077 0.00000 -0.00206 -0.00206 2.04703 R16 2.05390 -0.00040 0.00000 0.00015 0.00015 2.05405 A1 2.05024 -0.00054 0.00000 0.02427 0.02028 2.07051 A2 2.13876 0.00157 0.00000 -0.00699 -0.00835 2.13041 A3 2.04322 -0.00028 0.00000 0.02650 0.02250 2.06573 A4 2.04124 0.00071 0.00000 0.03760 0.03448 2.07572 A5 2.12746 -0.00094 0.00000 0.00017 -0.00123 2.12623 A6 2.06819 0.00086 0.00000 0.00047 -0.00291 2.06528 A7 2.00668 0.00020 0.00000 0.01398 0.01393 2.02062 A8 2.11168 0.00163 0.00000 -0.01335 -0.01348 2.09819 A9 1.56521 -0.00185 0.00000 -0.04544 -0.04503 1.52018 A10 2.09866 -0.00136 0.00000 0.00544 0.00555 2.10421 A11 1.58405 0.00254 0.00000 0.00995 0.00984 1.59389 A12 1.88898 -0.00178 0.00000 0.02026 0.01953 1.90852 A13 2.11199 -0.00137 0.00000 -0.02143 -0.02198 2.09001 A14 2.09921 0.00143 0.00000 0.00962 0.00993 2.10914 A15 1.91519 -0.00097 0.00000 -0.01907 -0.01873 1.89645 A16 2.00987 0.00013 0.00000 0.01770 0.01778 2.02765 A17 1.56739 0.00230 0.00000 -0.01015 -0.01106 1.55633 A18 1.54312 -0.00177 0.00000 0.01853 0.01852 1.56164 A19 1.76756 -0.00299 0.00000 0.03249 0.03165 1.79920 A20 2.11413 -0.00201 0.00000 0.00027 0.00089 2.11502 A21 2.10587 0.00262 0.00000 -0.01241 -0.01321 2.09266 A22 1.45449 0.00116 0.00000 -0.03913 -0.03887 1.41562 A23 1.82370 0.00024 0.00000 0.02060 0.02113 1.84483 A24 1.99517 -0.00011 0.00000 0.00569 0.00585 2.00102 A25 1.74367 0.00535 0.00000 0.06274 0.06428 1.80795 A26 2.09609 0.00182 0.00000 0.03808 0.03916 2.13525 A27 2.09569 -0.00238 0.00000 -0.01804 -0.01823 2.07747 A28 1.46088 -0.00184 0.00000 -0.05646 -0.05779 1.40310 A29 1.87131 -0.00293 0.00000 -0.03072 -0.03126 1.84005 A30 2.01188 0.00040 0.00000 -0.00959 -0.01101 2.00086 D1 -0.02090 -0.00001 0.00000 0.00618 0.00554 -0.01536 D2 2.79345 0.00235 0.00000 0.13757 0.13858 2.93202 D3 -2.81474 -0.00241 0.00000 -0.14370 -0.14455 -2.95929 D4 -0.00040 -0.00006 0.00000 -0.01230 -0.01152 -0.01192 D5 1.01911 0.00065 0.00000 -0.03188 -0.03119 0.98791 D6 -0.52419 -0.00056 0.00000 -0.00813 -0.00846 -0.53265 D7 3.05483 -0.00024 0.00000 -0.03301 -0.03255 3.02228 D8 -1.77605 -0.00170 0.00000 -0.18081 -0.18050 -1.95654 D9 2.96384 -0.00291 0.00000 -0.15706 -0.15776 2.80608 D10 0.25967 -0.00259 0.00000 -0.18194 -0.18186 0.07782 D11 -1.05337 -0.00035 0.00000 0.04673 0.04738 -1.00599 D12 0.49958 -0.00115 0.00000 0.01998 0.02043 0.52001 D13 -3.05184 0.00029 0.00000 0.00270 0.00362 -3.04822 D14 1.75612 0.00201 0.00000 0.18672 0.18638 1.94251 D15 -2.97411 0.00120 0.00000 0.15998 0.15943 -2.81468 D16 -0.24235 0.00264 0.00000 0.14269 0.14262 -0.09973 D17 -0.01560 0.00017 0.00000 -0.00133 -0.00108 -0.01668 D18 2.73676 0.00078 0.00000 0.02028 0.02027 2.75703 D19 -1.79937 -0.00140 0.00000 0.03540 0.03558 -1.76379 D20 -2.75531 -0.00125 0.00000 -0.02212 -0.02196 -2.77727 D21 -0.00295 -0.00064 0.00000 -0.00051 -0.00061 -0.00356 D22 1.74411 -0.00282 0.00000 0.01461 0.01470 1.75881 D23 1.74734 -0.00261 0.00000 -0.05053 -0.05027 1.69708 D24 -1.78349 -0.00200 0.00000 -0.02892 -0.02892 -1.81240 D25 -0.03643 -0.00418 0.00000 -0.01380 -0.01361 -0.05003 D26 3.07420 -0.00235 0.00000 -0.07248 -0.07251 3.00169 D27 0.97117 -0.00054 0.00000 -0.06580 -0.06579 0.90538 D28 -1.00894 -0.00069 0.00000 -0.06232 -0.06204 -1.07098 D29 -1.20234 -0.00217 0.00000 -0.05905 -0.05910 -1.26143 D30 2.97782 -0.00036 0.00000 -0.05237 -0.05238 2.92544 D31 0.99771 -0.00051 0.00000 -0.04889 -0.04863 0.94908 D32 0.93264 -0.00302 0.00000 -0.04468 -0.04429 0.88835 D33 -1.17039 -0.00121 0.00000 -0.03800 -0.03757 -1.20796 D34 3.13269 -0.00136 0.00000 -0.03453 -0.03382 3.09887 D35 -0.82469 -0.00211 0.00000 0.00494 0.00482 -0.81988 D36 1.26149 -0.00067 0.00000 0.03405 0.03309 1.29458 D37 -3.02245 -0.00084 0.00000 0.00700 0.00739 -3.01506 D38 -2.97316 -0.00138 0.00000 0.03693 0.03694 -2.93623 D39 -0.88698 0.00006 0.00000 0.06605 0.06521 -0.82177 D40 1.11227 -0.00011 0.00000 0.03899 0.03951 1.15178 D41 1.29986 -0.00147 0.00000 0.01921 0.01923 1.31909 D42 -2.89714 -0.00003 0.00000 0.04832 0.04750 -2.84964 D43 -0.89790 -0.00020 0.00000 0.02126 0.02180 -0.87609 Item Value Threshold Converged? Maximum Force 0.038376 0.000015 NO RMS Force 0.004741 0.000010 NO Maximum Displacement 0.256146 0.000060 NO RMS Displacement 0.069733 0.000040 NO Predicted change in Energy=-9.504344D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315164 -0.093953 0.546003 2 6 0 -0.817433 1.216827 0.524384 3 1 0 -0.954348 -0.891247 0.920475 4 1 0 -1.833433 1.396585 0.867841 5 6 0 1.543709 2.165843 1.923337 6 1 0 2.076551 2.974059 1.430675 7 1 0 0.816361 2.466324 2.668729 8 6 0 2.074181 0.878978 1.930494 9 1 0 3.016861 0.681641 1.427612 10 1 0 1.772759 0.157981 2.681109 11 6 0 0.018239 2.330200 0.293365 12 1 0 0.908717 2.246022 -0.318494 13 1 0 -0.386257 3.336468 0.369346 14 6 0 0.999312 -0.366639 0.332693 15 1 0 1.622379 0.247718 -0.305868 16 1 0 1.356113 -1.384035 0.470776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403882 0.000000 3 H 1.088330 2.149328 0.000000 4 H 2.151841 1.087442 2.451476 0.000000 5 C 3.234058 2.903910 4.073305 3.620899 0.000000 6 H 3.989442 3.504907 4.938344 4.253608 1.086209 7 H 3.513023 2.971320 4.179125 3.377713 1.083944 8 C 2.927862 3.233067 3.650455 4.082474 1.391931 9 H 3.532870 3.975432 4.301356 4.934555 2.149134 10 H 2.996926 3.532947 3.411425 4.222167 2.158284 11 C 2.459980 1.411140 3.422997 2.151824 2.238499 12 H 2.778618 2.179284 3.853376 3.106174 2.331405 13 H 3.435702 2.168600 4.301167 2.471024 2.740442 14 C 1.359303 2.417576 2.106534 3.379317 3.039733 15 H 2.143944 2.753393 3.072569 3.826241 2.941895 16 H 2.112615 3.389936 2.404849 4.250025 3.840151 6 7 8 9 10 6 H 0.000000 7 H 1.838111 0.000000 8 C 2.153878 2.155637 0.000000 9 H 2.477776 3.093165 1.086498 0.000000 10 H 3.096154 2.498659 1.083566 1.842081 0.000000 11 C 2.438171 2.509558 3.002188 3.604996 3.673989 12 H 2.225639 2.996759 2.878378 3.152847 3.755542 13 H 2.706138 2.736897 3.811849 4.444012 4.484236 14 C 3.677809 3.676441 2.293441 2.523538 2.527549 15 H 3.264168 3.797382 2.367262 2.266677 2.992105 16 H 4.520335 4.466273 2.787046 2.817913 2.727082 11 12 13 14 15 11 C 0.000000 12 H 1.083701 0.000000 13 H 1.087182 1.827335 0.000000 14 C 2.870016 2.694113 3.954004 0.000000 15 H 2.696123 2.121955 3.745786 1.083239 0.000000 16 H 3.951826 3.741714 5.032822 1.086954 1.826661 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 1.381892 0.615901 0.277310 2 6 0 1.279246 -0.784221 0.280253 3 1 0 2.007508 1.094519 1.028303 4 1 0 1.837518 -1.351047 1.021583 5 6 0 -1.618135 -0.591706 0.251663 6 1 0 -2.107065 -1.130661 -0.554764 7 1 0 -1.528550 -1.127023 1.189931 8 6 0 -1.539747 0.797637 0.219193 9 1 0 -1.956053 1.341534 -0.624218 10 1 0 -1.391514 1.367132 1.129037 11 6 0 0.307732 -1.460724 -0.487745 12 1 0 -0.058254 -1.047050 -1.420127 13 1 0 0.198565 -2.538519 -0.396057 14 6 0 0.562381 1.397939 -0.474037 15 1 0 0.148899 1.064768 -1.418196 16 1 0 0.608736 2.477395 -0.355312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3708168 3.4503594 2.2465623 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0871592986 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.21D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999300 0.007146 -0.011628 0.034817 Ang= 4.29 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541470192 A.U. after 15 cycles NFock= 15 Conv=0.85D-09 -V/T= 2.0102 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 -0.017034524 0.004548201 0.002217391 2 6 0.011739255 0.022276620 -0.007544145 3 1 -0.001256123 0.000659817 0.001104999 4 1 -0.000185161 0.000137903 0.001174809 5 6 0.001324157 -0.007043597 -0.000160460 6 1 0.001841517 0.000015805 0.003525518 7 1 0.001691247 0.000134872 0.001323414 8 6 -0.002977338 0.007552875 -0.000382492 9 1 0.000521707 -0.000091818 0.002547044 10 1 0.001095122 0.001010856 0.001070016 11 6 -0.013358967 -0.019982416 0.003641969 12 1 -0.003692628 -0.000818605 -0.003251179 13 1 -0.000117316 -0.000207681 0.000679717 14 6 0.020331143 -0.007488586 -0.003836125 15 1 -0.002154020 -0.000698787 -0.001889917 16 1 0.002231929 -0.000005460 -0.000220560 ------------------------------------------------------------------- Cartesian Forces: Max 0.022276620 RMS 0.006882569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023622860 RMS 0.003785765 Search for a saddle point. Step number 11 out of a maximum of 99 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 --- -0.05517 -0.00070 0.00124 0.00310 0.00876 Eigenvalues --- 0.01124 0.01495 0.01829 0.02066 0.02299 Eigenvalues --- 0.03011 0.03213 0.03357 0.03567 0.03703 Eigenvalues --- 0.04330 0.04441 0.04566 0.04794 0.05439 Eigenvalues --- 0.05975 0.06163 0.07014 0.07259 0.07841 Eigenvalues --- 0.08504 0.13861 0.16452 0.20730 0.23773 Eigenvalues --- 0.29009 0.29402 0.29439 0.29626 0.29739 Eigenvalues --- 0.29902 0.34877 0.37350 0.39367 0.39663 Eigenvalues --- 0.39893 0.40983 Eigenvectors required to have negative eigenvalues: R12 R9 D18 R1 D20 1 0.64034 0.57159 0.16311 0.15759 -0.15505 R8 R5 D16 A22 D10 1 -0.14314 -0.12048 0.10762 -0.10734 -0.10464 RFO step: Lambda0=3.793800870D-04 Lambda=-6.35537015D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.06313644 RMS(Int)= 0.00230004 Iteration 2 RMS(Cart)= 0.00246348 RMS(Int)= 0.00064993 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00064992 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65295 0.00243 0.00000 -0.01305 -0.01263 2.64032 R2 2.05665 0.00063 0.00000 -0.00128 -0.00128 2.05537 R3 2.56871 0.01986 0.00000 0.04496 0.04503 2.61374 R4 2.05497 0.00057 0.00000 0.00088 0.00088 2.05585 R5 2.66667 -0.02362 0.00000 -0.09842 -0.09805 2.56862 R6 2.05264 -0.00068 0.00000 0.00079 0.00079 2.05343 R7 2.04836 -0.00019 0.00000 0.00204 0.00204 2.05040 R8 2.63037 -0.00718 0.00000 0.00252 0.00210 2.63247 R9 4.23015 0.00626 0.00000 0.12318 0.12312 4.35327 R10 2.05318 -0.00071 0.00000 0.00065 0.00065 2.05383 R11 2.04764 -0.00024 0.00000 0.00241 0.00241 2.05005 R12 4.33398 0.00236 0.00000 -0.19290 -0.19311 4.14087 R13 2.04790 -0.00114 0.00000 0.00215 0.00215 2.05004 R14 2.05448 -0.00010 0.00000 0.00036 0.00036 2.05483 R15 2.04703 -0.00052 0.00000 0.00146 0.00146 2.04849 R16 2.05405 0.00071 0.00000 0.00106 0.00106 2.05511 A1 2.07051 -0.00123 0.00000 0.00886 0.00754 2.07805 A2 2.13041 -0.00054 0.00000 -0.00701 -0.00644 2.12398 A3 2.06573 0.00162 0.00000 0.00985 0.00854 2.07427 A4 2.07572 -0.00115 0.00000 0.01090 0.00840 2.08412 A5 2.12623 0.00182 0.00000 0.00999 0.00985 2.13608 A6 2.06528 -0.00086 0.00000 -0.00276 -0.00529 2.05998 A7 2.02062 0.00005 0.00000 0.00369 0.00261 2.02323 A8 2.09819 -0.00197 0.00000 -0.03681 -0.03706 2.06114 A9 1.52018 0.00290 0.00000 0.05020 0.05071 1.57089 A10 2.10421 0.00084 0.00000 0.01641 0.01666 2.12088 A11 1.59389 -0.00174 0.00000 0.01730 0.01767 1.61156 A12 1.90852 0.00177 0.00000 -0.01960 -0.02041 1.88811 A13 2.09001 0.00098 0.00000 -0.03252 -0.03289 2.05712 A14 2.10914 -0.00128 0.00000 0.00215 0.00051 2.10965 A15 1.89645 0.00015 0.00000 0.01891 0.01772 1.91418 A16 2.02765 -0.00029 0.00000 0.00680 0.00616 2.03381 A17 1.55633 -0.00075 0.00000 -0.01067 -0.01002 1.54630 A18 1.56164 0.00223 0.00000 0.05949 0.05960 1.62124 A19 1.79920 0.00097 0.00000 -0.00798 -0.00833 1.79087 A20 2.11502 0.00017 0.00000 0.03004 0.03009 2.14511 A21 2.09266 -0.00144 0.00000 -0.02674 -0.02769 2.06497 A22 1.41562 0.00282 0.00000 0.06267 0.06207 1.47769 A23 1.84483 -0.00092 0.00000 -0.03108 -0.03195 1.81288 A24 2.00102 0.00025 0.00000 -0.00808 -0.00742 1.99361 A25 1.80795 -0.00559 0.00000 0.02781 0.02794 1.83589 A26 2.13525 -0.00262 0.00000 0.00352 0.00198 2.13723 A27 2.07747 0.00358 0.00000 -0.01731 -0.01743 2.06003 A28 1.40310 0.00428 0.00000 0.05418 0.05371 1.45681 A29 1.84005 0.00055 0.00000 -0.04058 -0.04053 1.79952 A30 2.00086 -0.00078 0.00000 -0.00117 -0.00051 2.00035 D1 -0.01536 0.00068 0.00000 0.01546 0.01518 -0.00018 D2 2.93202 -0.00057 0.00000 0.12434 0.12455 3.05657 D3 -2.95929 0.00143 0.00000 -0.05487 -0.05513 -3.01443 D4 -0.01192 0.00018 0.00000 0.05401 0.05424 0.04233 D5 0.98791 0.00036 0.00000 0.00031 0.00027 0.98819 D6 -0.53265 -0.00075 0.00000 -0.08285 -0.08294 -0.61559 D7 3.02228 -0.00113 0.00000 -0.04001 -0.04006 2.98222 D8 -1.95654 0.00141 0.00000 -0.06974 -0.06978 -2.02633 D9 2.80608 0.00030 0.00000 -0.15290 -0.15300 2.65308 D10 0.07782 -0.00008 0.00000 -0.11006 -0.11012 -0.03230 D11 -1.00599 -0.00033 0.00000 0.01507 0.01527 -0.99072 D12 0.52001 0.00364 0.00000 0.09086 0.09135 0.61136 D13 -3.04822 0.00092 0.00000 0.07575 0.07568 -2.97255 D14 1.94251 -0.00161 0.00000 0.12477 0.12465 2.06716 D15 -2.81468 0.00236 0.00000 0.20057 0.20072 -2.61395 D16 -0.09973 -0.00037 0.00000 0.18546 0.18505 0.08532 D17 -0.01668 -0.00079 0.00000 0.01841 0.01828 0.00159 D18 2.75703 -0.00269 0.00000 -0.05430 -0.05392 2.70310 D19 -1.76379 -0.00039 0.00000 0.03393 0.03430 -1.72949 D20 -2.77727 0.00250 0.00000 0.06847 0.06805 -2.70922 D21 -0.00356 0.00060 0.00000 -0.00423 -0.00415 -0.00771 D22 1.75881 0.00290 0.00000 0.08400 0.08407 1.84288 D23 1.69708 0.00306 0.00000 0.05187 0.05165 1.74873 D24 -1.81240 0.00116 0.00000 -0.02084 -0.02054 -1.83294 D25 -0.05003 0.00346 0.00000 0.06739 0.06768 0.01765 D26 3.00169 0.00153 0.00000 -0.07864 -0.07876 2.92292 D27 0.90538 0.00090 0.00000 -0.12104 -0.12157 0.78381 D28 -1.07098 -0.00009 0.00000 -0.12914 -0.12908 -1.20007 D29 -1.26143 0.00166 0.00000 -0.07567 -0.07519 -1.33663 D30 2.92544 0.00103 0.00000 -0.11807 -0.11800 2.80744 D31 0.94908 0.00005 0.00000 -0.12616 -0.12551 0.82357 D32 0.88835 0.00227 0.00000 -0.05529 -0.05487 0.83348 D33 -1.20796 0.00164 0.00000 -0.09769 -0.09767 -1.30563 D34 3.09887 0.00066 0.00000 -0.10578 -0.10519 2.99368 D35 -0.81988 0.00183 0.00000 -0.03875 -0.03996 -0.85984 D36 1.29458 0.00019 0.00000 -0.02680 -0.02667 1.26791 D37 -3.01506 0.00032 0.00000 -0.01298 -0.01381 -3.02887 D38 -2.93623 0.00105 0.00000 -0.00332 -0.00391 -2.94014 D39 -0.82177 -0.00059 0.00000 0.00862 0.00938 -0.81239 D40 1.15178 -0.00047 0.00000 0.02244 0.02224 1.17402 D41 1.31909 0.00137 0.00000 -0.00908 -0.00926 1.30983 D42 -2.84964 -0.00027 0.00000 0.00286 0.00404 -2.84561 D43 -0.87609 -0.00014 0.00000 0.01668 0.01689 -0.85920 Item Value Threshold Converged? Maximum Force 0.023623 0.000015 NO RMS Force 0.003786 0.000010 NO Maximum Displacement 0.205645 0.000060 NO RMS Displacement 0.063439 0.000040 NO Predicted change in Energy=-3.669802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308784 -0.071397 0.554480 2 6 0 -0.819474 1.228910 0.530954 3 1 0 -0.965407 -0.891944 0.834731 4 1 0 -1.861852 1.398306 0.792292 5 6 0 1.577764 2.149324 1.919336 6 1 0 2.169879 2.904693 1.409847 7 1 0 0.902381 2.513758 2.686358 8 6 0 2.053378 0.840031 1.930072 9 1 0 2.996180 0.637943 1.428565 10 1 0 1.764143 0.149101 2.714826 11 6 0 -0.038059 2.313714 0.285661 12 1 0 0.799894 2.292839 -0.403012 13 1 0 -0.464659 3.302012 0.439470 14 6 0 1.039023 -0.326104 0.376753 15 1 0 1.658272 0.259349 -0.293219 16 1 0 1.395867 -1.337763 0.555364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397196 0.000000 3 H 1.087653 2.147463 0.000000 4 H 2.151418 1.087908 2.459808 0.000000 5 C 3.217685 2.919164 4.110157 3.696649 0.000000 6 H 3.966427 3.537928 4.957341 4.348038 1.086629 7 H 3.562983 3.043252 4.303017 3.531671 1.085024 8 C 2.881452 3.219013 3.648640 4.115245 1.393044 9 H 3.491415 3.964110 4.288049 4.958171 2.130031 10 H 3.002123 3.551108 3.474043 4.290045 2.160656 11 C 2.415432 1.359256 3.381966 2.102586 2.303650 12 H 2.781290 2.150951 3.845924 3.051857 2.453361 13 H 3.378966 2.105234 4.242197 2.387620 2.773118 14 C 1.383130 2.428139 2.132524 3.400196 2.966066 15 H 2.167325 2.785415 3.079194 3.855752 2.910994 16 H 2.123562 3.390596 2.419176 4.260861 3.748770 6 7 8 9 10 6 H 0.000000 7 H 1.840887 0.000000 8 C 2.132378 2.167516 0.000000 9 H 2.412732 3.079727 1.086841 0.000000 10 H 3.075854 2.516952 1.084841 1.846984 0.000000 11 C 2.547163 2.586076 3.041371 3.649800 3.719453 12 H 2.353228 3.098954 3.020787 3.304093 3.904652 13 H 2.835540 2.745659 3.824102 4.478055 4.481702 14 C 3.575495 3.663026 2.191252 2.422015 2.493633 15 H 3.187479 3.812035 2.331593 2.213113 3.011926 16 H 4.396324 4.429320 2.657994 2.688289 2.647578 11 12 13 14 15 11 C 0.000000 12 H 1.084837 0.000000 13 H 1.087372 1.824089 0.000000 14 C 2.852550 2.743005 3.927877 0.000000 15 H 2.726363 2.209966 3.781728 1.084014 0.000000 16 H 3.932196 3.801965 5.000249 1.087517 1.827489 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 1.247282 0.819469 0.271961 2 6 0 1.390252 -0.570333 0.284899 3 1 0 1.849458 1.418909 0.950964 4 1 0 2.099209 -1.028101 0.971464 5 6 0 -1.517157 -0.826676 0.232186 6 1 0 -1.937617 -1.375510 -0.606120 7 1 0 -1.409645 -1.383158 1.157414 8 6 0 -1.622309 0.562380 0.225866 9 1 0 -2.122148 1.030125 -0.618291 10 1 0 -1.606345 1.126091 1.152610 11 6 0 0.605502 -1.389993 -0.463367 12 1 0 0.244195 -1.120565 -1.450148 13 1 0 0.662170 -2.461324 -0.286120 14 6 0 0.260098 1.441558 -0.470683 15 1 0 -0.065443 1.067547 -1.434646 16 1 0 0.104166 2.507561 -0.322302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4256847 3.4709133 2.2580357 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8096127666 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.08D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996473 0.002507 0.001160 -0.083874 Ang= 9.63 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540397720 A.U. after 15 cycles NFock= 15 Conv=0.60D-09 -V/T= 2.0099 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 -0.004033907 -0.002563740 -0.006787753 2 6 -0.015748262 -0.016316076 -0.005281607 3 1 0.000525355 0.000518695 0.005054515 4 1 0.000213053 -0.001688477 0.006311299 5 6 0.000207140 -0.002001409 -0.003929876 6 1 -0.001173324 0.001605254 0.001932125 7 1 0.000372208 -0.001052657 -0.000468634 8 6 -0.003324766 0.002441453 -0.003311371 9 1 0.001233041 -0.001397959 0.004858276 10 1 0.001414021 0.000942653 0.000409015 11 6 0.014145589 0.024796765 0.001851200 12 1 0.001197376 -0.002399495 0.002104518 13 1 0.000751364 0.001652929 -0.002761300 14 6 0.005596919 -0.003918503 0.004607561 15 1 -0.003007118 -0.000023199 -0.001529032 16 1 0.001631312 -0.000596235 -0.003058936 ------------------------------------------------------------------- Cartesian Forces: Max 0.024796765 RMS 0.005949837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025530182 RMS 0.003242909 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05831 -0.00317 0.00269 0.00767 0.01039 Eigenvalues --- 0.01146 0.01507 0.01856 0.02129 0.02281 Eigenvalues --- 0.03011 0.03184 0.03390 0.03572 0.03724 Eigenvalues --- 0.04124 0.04415 0.04723 0.04872 0.05466 Eigenvalues --- 0.05867 0.06089 0.07118 0.07262 0.07748 Eigenvalues --- 0.08496 0.13988 0.16463 0.21369 0.25261 Eigenvalues --- 0.29009 0.29404 0.29439 0.29631 0.29740 Eigenvalues --- 0.29968 0.35911 0.37888 0.39368 0.39690 Eigenvalues --- 0.39981 0.41030 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D18 R1 1 -0.67154 -0.52108 0.16771 -0.16618 -0.15868 R8 R5 A22 A28 D22 1 0.13975 0.13109 0.11511 0.11189 0.10645 RFO step: Lambda0=3.786019973D-04 Lambda=-6.33669731D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.09180787 RMS(Int)= 0.00456990 Iteration 2 RMS(Cart)= 0.00532386 RMS(Int)= 0.00114989 Iteration 3 RMS(Cart)= 0.00001221 RMS(Int)= 0.00114982 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64032 0.00445 0.00000 0.02142 0.02217 2.66249 R2 2.05537 0.00059 0.00000 0.00299 0.00299 2.05836 R3 2.61374 0.00550 0.00000 0.00600 0.00657 2.62031 R4 2.05585 0.00105 0.00000 0.00267 0.00267 2.05852 R5 2.56862 0.02553 0.00000 0.10973 0.10994 2.67856 R6 2.05343 -0.00043 0.00000 -0.00219 -0.00219 2.05124 R7 2.05040 -0.00092 0.00000 -0.00475 -0.00475 2.04565 R8 2.63247 -0.00011 0.00000 -0.05171 -0.05237 2.58010 R9 4.35327 -0.00308 0.00000 0.11405 0.11448 4.46774 R10 2.05383 -0.00091 0.00000 -0.00125 -0.00125 2.05259 R11 2.05005 -0.00068 0.00000 0.00019 0.00019 2.05024 R12 4.14087 0.00304 0.00000 0.17434 0.17335 4.31422 R13 2.05004 -0.00037 0.00000 0.00055 0.00055 2.05059 R14 2.05483 0.00082 0.00000 0.00025 0.00025 2.05508 R15 2.04849 -0.00079 0.00000 0.00155 0.00155 2.05004 R16 2.05511 0.00059 0.00000 0.00073 0.00073 2.05584 A1 2.07805 -0.00122 0.00000 0.00217 0.00140 2.07945 A2 2.12398 0.00162 0.00000 0.00699 0.00664 2.13061 A3 2.07427 -0.00070 0.00000 -0.01494 -0.01504 2.05923 A4 2.08412 -0.00222 0.00000 -0.04212 -0.04242 2.04171 A5 2.13608 -0.00035 0.00000 0.02040 0.01945 2.15553 A6 2.05998 0.00231 0.00000 0.01673 0.01587 2.07585 A7 2.02323 -0.00045 0.00000 -0.02829 -0.02937 1.99386 A8 2.06114 0.00117 0.00000 0.02043 0.02018 2.08132 A9 1.57089 -0.00164 0.00000 0.00551 0.00678 1.57767 A10 2.12088 -0.00111 0.00000 0.03023 0.02987 2.15074 A11 1.61156 -0.00094 0.00000 -0.08389 -0.08164 1.52991 A12 1.88811 0.00328 0.00000 0.01874 0.01476 1.90287 A13 2.05712 -0.00016 0.00000 0.02455 0.02470 2.08181 A14 2.10965 0.00011 0.00000 -0.00017 0.00040 2.11005 A15 1.91418 0.00269 0.00000 0.00457 -0.00094 1.91324 A16 2.03381 -0.00108 0.00000 -0.03590 -0.03624 1.99757 A17 1.54630 0.00128 0.00000 0.00207 0.00409 1.55039 A18 1.62124 -0.00152 0.00000 0.01425 0.01652 1.63776 A19 1.79087 -0.00410 0.00000 -0.01527 -0.01816 1.77271 A20 2.14511 -0.00130 0.00000 -0.01041 -0.01066 2.13444 A21 2.06497 0.00222 0.00000 -0.00342 -0.00279 2.06218 A22 1.47769 0.00042 0.00000 -0.00779 -0.00659 1.47110 A23 1.81288 0.00202 0.00000 0.00739 0.00808 1.82097 A24 1.99361 -0.00026 0.00000 0.02129 0.02110 2.01470 A25 1.83589 -0.00258 0.00000 -0.05585 -0.05663 1.77926 A26 2.13723 -0.00129 0.00000 -0.03896 -0.03803 2.09920 A27 2.06003 0.00096 0.00000 0.01622 0.01594 2.07598 A28 1.45681 0.00253 0.00000 0.06864 0.06711 1.52392 A29 1.79952 0.00172 0.00000 0.00397 0.00556 1.80509 A30 2.00035 -0.00039 0.00000 0.01658 0.01596 2.01631 D1 -0.00018 -0.00048 0.00000 0.01993 0.01801 0.01783 D2 3.05657 -0.00409 0.00000 -0.04989 -0.05131 3.00527 D3 -3.01443 0.00228 0.00000 0.07417 0.07268 -2.94175 D4 0.04233 -0.00133 0.00000 0.00435 0.00336 0.04569 D5 0.98819 -0.00123 0.00000 0.02427 0.02232 1.01051 D6 -0.61559 -0.00228 0.00000 -0.01208 -0.01278 -0.62837 D7 2.98222 -0.00038 0.00000 -0.00146 -0.00229 2.97993 D8 -2.02633 0.00155 0.00000 0.07718 0.07524 -1.95109 D9 2.65308 0.00051 0.00000 0.04083 0.04014 2.69322 D10 -0.03230 0.00240 0.00000 0.05145 0.05063 0.01833 D11 -0.99072 0.00182 0.00000 0.01462 0.01495 -0.97576 D12 0.61136 -0.00067 0.00000 -0.00739 -0.00713 0.60423 D13 -2.97255 0.00107 0.00000 0.01761 0.01865 -2.95390 D14 2.06716 -0.00195 0.00000 -0.05702 -0.05832 2.00883 D15 -2.61395 -0.00444 0.00000 -0.07903 -0.08040 -2.69436 D16 0.08532 -0.00270 0.00000 -0.05403 -0.05463 0.03069 D17 0.00159 0.00115 0.00000 0.14345 0.14325 0.14485 D18 2.70310 -0.00198 0.00000 0.10569 0.10677 2.80987 D19 -1.72949 -0.00193 0.00000 0.12723 0.12759 -1.60190 D20 -2.70922 0.00225 0.00000 0.09176 0.09044 -2.61878 D21 -0.00771 -0.00088 0.00000 0.05400 0.05396 0.04624 D22 1.84288 -0.00083 0.00000 0.07554 0.07478 1.91766 D23 1.74873 0.00163 0.00000 0.17014 0.16977 1.91850 D24 -1.83294 -0.00150 0.00000 0.13238 0.13328 -1.69966 D25 0.01765 -0.00144 0.00000 0.15392 0.15410 0.17175 D26 2.92292 0.00000 0.00000 -0.12598 -0.12592 2.79701 D27 0.78381 0.00137 0.00000 -0.11322 -0.11337 0.67044 D28 -1.20007 0.00153 0.00000 -0.13341 -0.13365 -1.33372 D29 -1.33663 -0.00054 0.00000 -0.15573 -0.15561 -1.49224 D30 2.80744 0.00083 0.00000 -0.14296 -0.14307 2.66438 D31 0.82357 0.00099 0.00000 -0.16316 -0.16335 0.66022 D32 0.83348 -0.00125 0.00000 -0.15342 -0.15325 0.68023 D33 -1.30563 0.00013 0.00000 -0.14066 -0.14070 -1.44634 D34 2.99368 0.00029 0.00000 -0.16085 -0.16099 2.83269 D35 -0.85984 -0.00040 0.00000 -0.15401 -0.15343 -1.01326 D36 1.26791 -0.00120 0.00000 -0.17925 -0.17989 1.08802 D37 -3.02887 -0.00112 0.00000 -0.14831 -0.14844 3.10588 D38 -2.94014 -0.00120 0.00000 -0.18202 -0.18149 -3.12162 D39 -0.81239 -0.00199 0.00000 -0.20727 -0.20795 -1.02034 D40 1.17402 -0.00192 0.00000 -0.17633 -0.17650 0.99752 D41 1.30983 -0.00017 0.00000 -0.14614 -0.14546 1.16437 D42 -2.84561 -0.00097 0.00000 -0.17139 -0.17192 -3.01753 D43 -0.85920 -0.00090 0.00000 -0.14045 -0.14047 -0.99967 Item Value Threshold Converged? Maximum Force 0.025530 0.000015 NO RMS Force 0.003243 0.000010 NO Maximum Displacement 0.381942 0.000060 NO RMS Displacement 0.091811 0.000040 NO Predicted change in Energy=-4.627466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295853 -0.104379 0.515920 2 6 0 -0.831394 1.198709 0.531267 3 1 0 -0.917774 -0.937351 0.841197 4 1 0 -1.853840 1.308638 0.890634 5 6 0 1.645591 2.158888 1.904372 6 1 0 2.270611 2.846669 1.343524 7 1 0 0.975592 2.638718 2.606296 8 6 0 2.014679 0.847807 1.999082 9 1 0 2.989802 0.542511 1.630680 10 1 0 1.608247 0.209387 2.776471 11 6 0 -0.062770 2.363457 0.282883 12 1 0 0.759778 2.375273 -0.424772 13 1 0 -0.515346 3.330560 0.489160 14 6 0 1.053636 -0.343422 0.305153 15 1 0 1.618048 0.277011 -0.382866 16 1 0 1.439541 -1.349707 0.453476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408927 0.000000 3 H 1.089235 2.160155 0.000000 4 H 2.136434 1.089323 2.433748 0.000000 5 C 3.289283 2.990454 4.157869 3.741204 0.000000 6 H 3.997543 3.605270 4.973624 4.425126 1.085469 7 H 3.675707 3.105570 4.414598 3.566271 1.082513 8 C 2.906026 3.221451 3.623088 4.050489 1.365331 9 H 3.529402 4.029992 4.252343 4.959383 2.120019 10 H 2.972228 3.459992 3.382465 4.092772 2.136002 11 C 2.489748 1.417433 3.455152 2.165626 2.364228 12 H 2.854459 2.197759 3.923052 3.114322 2.501280 13 H 3.442049 2.155563 4.301272 2.457827 2.836423 14 C 1.386609 2.445942 2.127569 3.394923 3.028112 15 H 2.148555 2.772171 3.066495 3.839279 2.962039 16 H 2.136898 3.414325 2.424313 4.254910 3.802340 6 7 8 9 10 6 H 0.000000 7 H 1.820689 0.000000 8 C 2.119129 2.157724 0.000000 9 H 2.430810 3.066423 1.086181 0.000000 10 H 3.073649 2.516120 1.084943 1.825514 0.000000 11 C 2.608279 2.559728 3.091655 3.801394 3.694631 12 H 2.373121 3.050140 3.127779 3.543572 3.957136 13 H 2.953920 2.680262 3.852915 4.621942 4.413974 14 C 3.568742 3.767560 2.282987 2.508114 2.592413 15 H 3.163764 3.863353 2.481290 2.450829 3.160076 16 H 4.369489 4.556030 2.747499 2.714702 2.802774 11 12 13 14 15 11 C 0.000000 12 H 1.085127 0.000000 13 H 1.087504 1.836788 0.000000 14 C 2.928148 2.830273 3.999213 0.000000 15 H 2.760730 2.267397 3.825698 1.084835 0.000000 16 H 4.009192 3.887013 5.072254 1.087902 1.837809 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 1.324628 0.744916 0.263222 2 6 0 1.350423 -0.662623 0.320178 3 1 0 1.918281 1.315628 0.976173 4 1 0 1.961675 -1.114561 1.100402 5 6 0 -1.636112 -0.684934 0.168759 6 1 0 -2.069152 -1.121878 -0.725556 7 1 0 -1.595383 -1.356676 1.016662 8 6 0 -1.580432 0.674078 0.287560 9 1 0 -2.089074 1.292739 -0.446152 10 1 0 -1.448147 1.143644 1.256636 11 6 0 0.497927 -1.492580 -0.450237 12 1 0 0.186287 -1.229239 -1.455738 13 1 0 0.463436 -2.553407 -0.213339 14 6 0 0.413891 1.433441 -0.523655 15 1 0 0.114487 1.036792 -1.487965 16 1 0 0.335638 2.513181 -0.416093 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2732396 3.3554820 2.1927478 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0030787443 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999114 0.001825 0.004738 0.041770 Ang= 4.82 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540518199 A.U. after 16 cycles NFock= 16 Conv=0.49D-09 -V/T= 2.0106 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 0.005829405 0.001626630 -0.003915380 2 6 0.013658310 0.020237867 -0.010944013 3 1 -0.000662997 0.002439740 0.003897009 4 1 0.001654309 0.002758822 0.002813601 5 6 -0.002926401 0.014970589 -0.004231022 6 1 0.001058193 0.001174301 0.000177129 7 1 -0.002339500 -0.002823916 0.001129556 8 6 0.006454588 -0.012280505 0.003039344 9 1 -0.000597487 -0.001122028 -0.001825077 10 1 -0.001256194 0.000150364 -0.000218951 11 6 -0.019571164 -0.024848562 0.008401291 12 1 0.000702529 -0.002372835 0.003078545 13 1 0.000427585 0.000395994 -0.002483715 14 6 -0.005606651 -0.001662127 -0.000123224 15 1 0.002183112 0.001067133 0.003525423 16 1 0.000992362 0.000288533 -0.002320517 ------------------------------------------------------------------- Cartesian Forces: Max 0.024848562 RMS 0.007123915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030544216 RMS 0.003824452 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05937 -0.00756 0.00348 0.00744 0.00988 Eigenvalues --- 0.01137 0.01513 0.01844 0.02106 0.02355 Eigenvalues --- 0.03031 0.03181 0.03390 0.03580 0.03742 Eigenvalues --- 0.04272 0.04493 0.04849 0.05020 0.05491 Eigenvalues --- 0.05962 0.06149 0.07164 0.07249 0.07825 Eigenvalues --- 0.08490 0.13960 0.16452 0.21363 0.27070 Eigenvalues --- 0.29009 0.29404 0.29439 0.29641 0.29743 Eigenvalues --- 0.30062 0.35988 0.38025 0.39367 0.39698 Eigenvalues --- 0.40013 0.40997 Eigenvectors required to have negative eigenvalues: R12 R9 D18 R1 D20 1 -0.67382 -0.52297 -0.17668 -0.16099 0.15945 R5 R8 A22 D12 A28 1 0.14716 0.13498 0.11835 0.11159 0.10995 RFO step: Lambda0=2.329875832D-04 Lambda=-1.31346050D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.926 Iteration 1 RMS(Cart)= 0.07840517 RMS(Int)= 0.00388447 Iteration 2 RMS(Cart)= 0.00400565 RMS(Int)= 0.00123574 Iteration 3 RMS(Cart)= 0.00000885 RMS(Int)= 0.00123571 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66249 -0.00072 0.00000 0.01156 0.01226 2.67474 R2 2.05836 -0.00032 0.00000 -0.00052 -0.00052 2.05784 R3 2.62031 -0.00312 0.00000 -0.04185 -0.04200 2.57831 R4 2.05852 -0.00035 0.00000 0.00163 0.00163 2.06015 R5 2.67856 -0.03054 0.00000 -0.15943 -0.15850 2.52006 R6 2.05124 0.00126 0.00000 0.00441 0.00441 2.05565 R7 2.04565 0.00093 0.00000 0.00340 0.00340 2.04905 R8 2.58010 0.01212 0.00000 0.09890 0.09800 2.67810 R9 4.46774 -0.00036 0.00000 -0.05251 -0.05324 4.41451 R10 2.05259 0.00040 0.00000 0.00104 0.00104 2.05362 R11 2.05024 0.00023 0.00000 0.00050 0.00050 2.05075 R12 4.31422 -0.00177 0.00000 -0.09912 -0.09871 4.21551 R13 2.05059 -0.00150 0.00000 -0.00667 -0.00667 2.04393 R14 2.05508 -0.00030 0.00000 -0.00116 -0.00116 2.05393 R15 2.05004 -0.00049 0.00000 -0.00349 -0.00349 2.04655 R16 2.05584 -0.00023 0.00000 -0.00246 -0.00246 2.05338 A1 2.07945 -0.00302 0.00000 -0.06645 -0.06783 2.01162 A2 2.13061 0.00185 0.00000 -0.00121 -0.00235 2.12826 A3 2.05923 0.00116 0.00000 0.04904 0.04539 2.10462 A4 2.04171 0.00197 0.00000 0.00665 0.00347 2.04518 A5 2.15553 0.00171 0.00000 0.00543 0.00586 2.16138 A6 2.07585 -0.00374 0.00000 -0.02604 -0.02804 2.04781 A7 1.99386 0.00098 0.00000 0.03925 0.03882 2.03268 A8 2.08132 0.00033 0.00000 0.00559 0.00626 2.08758 A9 1.57767 0.00234 0.00000 0.06377 0.06502 1.64270 A10 2.15074 -0.00115 0.00000 -0.04835 -0.04858 2.10216 A11 1.52991 0.00000 0.00000 -0.00230 -0.00293 1.52698 A12 1.90287 -0.00237 0.00000 -0.03916 -0.04292 1.85995 A13 2.08181 0.00227 0.00000 0.02721 0.02732 2.10913 A14 2.11005 -0.00138 0.00000 -0.04013 -0.03986 2.07018 A15 1.91324 -0.00348 0.00000 -0.00966 -0.01161 1.90162 A16 1.99757 0.00005 0.00000 0.01397 0.01394 2.01151 A17 1.55039 -0.00065 0.00000 -0.01210 -0.01099 1.53940 A18 1.63776 0.00234 0.00000 0.02440 0.02488 1.66264 A19 1.77271 0.00405 0.00000 0.02383 0.02465 1.79736 A20 2.13444 -0.00033 0.00000 -0.00288 -0.00248 2.13197 A21 2.06218 -0.00040 0.00000 0.04034 0.03880 2.10098 A22 1.47110 -0.00264 0.00000 -0.08322 -0.08497 1.38613 A23 1.82097 -0.00112 0.00000 0.01280 0.01208 1.83305 A24 2.01470 0.00050 0.00000 -0.02281 -0.02288 1.99182 A25 1.77926 -0.00093 0.00000 -0.03255 -0.03482 1.74444 A26 2.09920 -0.00029 0.00000 -0.01064 -0.01167 2.08753 A27 2.07598 0.00205 0.00000 0.03894 0.03954 2.11551 A28 1.52392 -0.00085 0.00000 -0.03016 -0.02919 1.49473 A29 1.80509 -0.00036 0.00000 0.03050 0.03082 1.83591 A30 2.01631 -0.00092 0.00000 -0.01624 -0.01611 2.00020 D1 0.01783 0.00064 0.00000 0.00128 0.00529 0.02312 D2 3.00527 -0.00019 0.00000 -0.10690 -0.10354 2.90173 D3 -2.94175 0.00055 0.00000 0.11731 0.11724 -2.82451 D4 0.04569 -0.00027 0.00000 0.00913 0.00841 0.05409 D5 1.01051 0.00168 0.00000 0.03171 0.03143 1.04194 D6 -0.62837 0.00331 0.00000 0.08965 0.08858 -0.53980 D7 2.97993 0.00154 0.00000 0.06488 0.06329 3.04322 D8 -1.95109 0.00201 0.00000 0.15790 0.16074 -1.79035 D9 2.69322 0.00365 0.00000 0.21584 0.21788 2.91110 D10 0.01833 0.00188 0.00000 0.19108 0.19259 0.21093 D11 -0.97576 -0.00063 0.00000 -0.00728 -0.00559 -0.98135 D12 0.60423 -0.00130 0.00000 -0.09278 -0.09253 0.51171 D13 -2.95390 -0.00180 0.00000 -0.05722 -0.05777 -3.01167 D14 2.00883 -0.00098 0.00000 -0.11467 -0.11194 1.89689 D15 -2.69436 -0.00165 0.00000 -0.20017 -0.19888 -2.89324 D16 0.03069 -0.00215 0.00000 -0.16461 -0.16412 -0.13343 D17 0.14485 -0.00120 0.00000 0.05566 0.05575 0.20060 D18 2.80987 0.00107 0.00000 0.06217 0.06270 2.87257 D19 -1.60190 0.00076 0.00000 0.06416 0.06448 -1.53742 D20 -2.61878 -0.00193 0.00000 0.05812 0.05805 -2.56072 D21 0.04624 0.00035 0.00000 0.06462 0.06500 0.11125 D22 1.91766 0.00003 0.00000 0.06662 0.06679 1.98444 D23 1.91850 0.00033 0.00000 0.11204 0.11102 2.02952 D24 -1.69966 0.00260 0.00000 0.11854 0.11797 -1.58169 D25 0.17175 0.00228 0.00000 0.12054 0.11975 0.29150 D26 2.79701 0.00016 0.00000 -0.06243 -0.06274 2.73427 D27 0.67044 0.00093 0.00000 -0.04483 -0.04508 0.62536 D28 -1.33372 0.00104 0.00000 -0.00181 -0.00189 -1.33561 D29 -1.49224 0.00104 0.00000 -0.02579 -0.02575 -1.51799 D30 2.66438 0.00181 0.00000 -0.00819 -0.00810 2.65628 D31 0.66022 0.00192 0.00000 0.03484 0.03509 0.69531 D32 0.68023 -0.00063 0.00000 -0.08595 -0.08511 0.59512 D33 -1.44634 0.00014 0.00000 -0.06835 -0.06746 -1.51379 D34 2.83269 0.00025 0.00000 -0.02533 -0.02426 2.80843 D35 -1.01326 0.00267 0.00000 -0.10428 -0.10464 -1.11791 D36 1.08802 0.00212 0.00000 -0.12402 -0.12342 0.96460 D37 3.10588 0.00095 0.00000 -0.14615 -0.14587 2.96001 D38 -3.12162 0.00114 0.00000 -0.12693 -0.12755 3.03401 D39 -1.02034 0.00059 0.00000 -0.14666 -0.14633 -1.16667 D40 0.99752 -0.00058 0.00000 -0.16879 -0.16878 0.82874 D41 1.16437 0.00112 0.00000 -0.14034 -0.14091 1.02347 D42 -3.01753 0.00056 0.00000 -0.16007 -0.15968 3.10597 D43 -0.99967 -0.00061 0.00000 -0.18221 -0.18214 -1.18181 Item Value Threshold Converged? Maximum Force 0.030544 0.000015 NO RMS Force 0.003824 0.000010 NO Maximum Displacement 0.322584 0.000060 NO RMS Displacement 0.079610 0.000040 NO Predicted change in Energy=-1.002684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246383 -0.099325 0.497419 2 6 0 -0.798174 1.203600 0.533608 3 1 0 -0.867611 -0.879325 0.935039 4 1 0 -1.772573 1.318719 1.008792 5 6 0 1.639429 2.181637 1.851435 6 1 0 2.303469 2.828198 1.281942 7 1 0 0.978972 2.670277 2.559078 8 6 0 1.952169 0.806596 1.992463 9 1 0 2.927727 0.424612 1.703750 10 1 0 1.437543 0.232234 2.755973 11 6 0 -0.098116 2.313391 0.295562 12 1 0 0.759584 2.322687 -0.363317 13 1 0 -0.546039 3.290697 0.455466 14 6 0 1.081830 -0.314674 0.271557 15 1 0 1.637221 0.374961 -0.351991 16 1 0 1.509497 -1.311512 0.335701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415414 0.000000 3 H 1.088961 2.122391 0.000000 4 H 2.145136 1.090186 2.378191 0.000000 5 C 3.254602 2.938560 4.061344 3.618899 0.000000 6 H 3.960759 3.580435 4.890993 4.355141 1.087801 7 H 3.663691 3.067885 4.318222 3.435272 1.084312 8 C 2.808822 3.138512 3.451323 3.886332 1.417192 9 H 3.435800 3.982260 4.086044 4.834792 2.183726 10 H 2.836654 3.298619 3.140875 3.812864 2.158499 11 C 2.425681 1.333561 3.345816 2.074096 2.336057 12 H 2.760249 2.117414 3.819211 3.049992 2.387289 13 H 3.403499 2.103724 4.209808 2.387311 2.820463 14 C 1.364382 2.430687 2.135266 3.370327 3.006410 15 H 2.120002 2.720676 3.082834 3.790660 2.849415 16 H 2.139782 3.419108 2.489304 4.259478 3.810042 6 7 8 9 10 6 H 0.000000 7 H 1.846702 0.000000 8 C 2.171434 2.177492 0.000000 9 H 2.518898 3.093904 1.086729 0.000000 10 H 3.108315 2.488596 1.085209 1.834347 0.000000 11 C 2.646805 2.531993 3.058361 3.834867 3.569745 12 H 2.312142 2.951160 3.044748 3.546308 3.815703 13 H 3.002775 2.671285 3.843717 4.673297 4.310583 14 C 3.520074 3.762083 2.230752 2.450522 2.568650 15 H 3.021918 3.765115 2.404571 2.427744 3.117640 16 H 4.320065 4.591243 2.725289 2.626225 2.871592 11 12 13 14 15 11 C 0.000000 12 H 1.081600 0.000000 13 H 1.086891 1.819918 0.000000 14 C 2.880898 2.731772 3.960111 0.000000 15 H 2.681088 2.136354 3.730969 1.082990 0.000000 16 H 3.965596 3.776029 5.041815 1.086600 1.825767 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 1.277740 0.763994 0.247970 2 6 0 1.321278 -0.649453 0.308527 3 1 0 1.789719 1.279794 1.058934 4 1 0 1.835745 -1.095813 1.159757 5 6 0 -1.609709 -0.731747 0.114415 6 1 0 -2.050121 -1.106970 -0.806755 7 1 0 -1.577669 -1.421319 0.950595 8 6 0 -1.528093 0.666126 0.332867 9 1 0 -2.059098 1.362555 -0.310561 10 1 0 -1.328323 1.024325 1.337589 11 6 0 0.546883 -1.448425 -0.426552 12 1 0 0.183228 -1.158326 -1.403002 13 1 0 0.539849 -2.520945 -0.250530 14 6 0 0.380015 1.425468 -0.538212 15 1 0 0.042256 0.972552 -1.462145 16 1 0 0.295725 2.508372 -0.507978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3243046 3.5049317 2.2734893 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7489925228 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.23D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.004941 0.000479 -0.007308 Ang= -1.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.538580953 A.U. after 15 cycles NFock= 15 Conv=0.55D-09 -V/T= 2.0098 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 -0.017829618 0.003751659 0.005897450 2 6 -0.023958243 -0.032930278 0.010001875 3 1 0.002386989 -0.003540871 -0.002175569 4 1 -0.001431873 -0.002429979 -0.001837956 5 6 0.009337185 -0.030965064 0.005366513 6 1 -0.000279364 0.000069339 0.002034896 7 1 -0.000267103 -0.000771478 -0.001419577 8 6 -0.003332718 0.030861185 0.001097296 9 1 -0.000776803 0.001423359 -0.001276141 10 1 0.001319306 -0.000168916 0.000290586 11 6 0.022387097 0.037037853 -0.011183166 12 1 0.000455997 -0.000465099 -0.002576437 13 1 0.000669428 0.000734700 0.000547006 14 6 0.009966247 -0.001323716 -0.004431374 15 1 0.001455108 -0.000886171 -0.001633353 16 1 -0.000101637 -0.000396523 0.001297951 ------------------------------------------------------------------- Cartesian Forces: Max 0.037037853 RMS 0.011498717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043090080 RMS 0.006061004 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05947 -0.00594 0.00338 0.00723 0.01120 Eigenvalues --- 0.01183 0.01548 0.01857 0.02108 0.02367 Eigenvalues --- 0.03080 0.03212 0.03427 0.03596 0.03796 Eigenvalues --- 0.04496 0.04548 0.04876 0.05179 0.05552 Eigenvalues --- 0.06016 0.06333 0.07182 0.07248 0.08021 Eigenvalues --- 0.08563 0.13869 0.16486 0.21257 0.29005 Eigenvalues --- 0.29380 0.29439 0.29504 0.29728 0.29809 Eigenvalues --- 0.32985 0.36380 0.38173 0.39367 0.39721 Eigenvalues --- 0.40064 0.40988 Eigenvectors required to have negative eigenvalues: R12 R9 D18 R1 R5 1 0.67434 0.51858 0.17479 0.16131 -0.16045 D20 R8 A22 D12 A28 1 -0.15924 -0.12810 -0.11662 -0.11283 -0.11052 RFO step: Lambda0=1.059544981D-06 Lambda=-1.17460149D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.06291266 RMS(Int)= 0.00177675 Iteration 2 RMS(Cart)= 0.00196072 RMS(Int)= 0.00054362 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00054361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67474 -0.00226 0.00000 -0.00736 -0.00704 2.66770 R2 2.05784 0.00030 0.00000 0.00080 0.00080 2.05864 R3 2.57831 0.01438 0.00000 0.03235 0.03244 2.61075 R4 2.06015 0.00022 0.00000 -0.00106 -0.00106 2.05909 R5 2.52006 0.04309 0.00000 0.10970 0.10990 2.62997 R6 2.05565 -0.00119 0.00000 -0.00097 -0.00097 2.05467 R7 2.04905 -0.00111 0.00000 -0.00102 -0.00102 2.04804 R8 2.67810 -0.02835 0.00000 -0.08153 -0.08180 2.59630 R9 4.41451 0.00500 0.00000 0.19689 0.19733 4.61184 R10 2.05362 -0.00086 0.00000 -0.00158 -0.00158 2.05204 R11 2.05075 -0.00033 0.00000 -0.00053 -0.00053 2.05022 R12 4.21551 0.00504 0.00000 -0.12108 -0.12180 4.09371 R13 2.04393 0.00193 0.00000 0.00180 0.00180 2.04573 R14 2.05393 0.00046 0.00000 -0.00013 -0.00013 2.05379 R15 2.04655 0.00112 0.00000 -0.00090 -0.00090 2.04565 R16 2.05338 0.00040 0.00000 0.00174 0.00174 2.05512 A1 2.01162 0.00477 0.00000 0.02698 0.02537 2.03698 A2 2.12826 -0.00225 0.00000 -0.01009 -0.00964 2.11862 A3 2.10462 -0.00276 0.00000 -0.03286 -0.03348 2.07114 A4 2.04518 0.00026 0.00000 -0.00189 -0.00266 2.04252 A5 2.16138 -0.00614 0.00000 -0.00714 -0.00619 2.15519 A6 2.04781 0.00554 0.00000 -0.00066 -0.00171 2.04609 A7 2.03268 0.00003 0.00000 -0.00857 -0.00829 2.02439 A8 2.08758 -0.00143 0.00000 0.02017 0.01982 2.10740 A9 1.64270 -0.00312 0.00000 0.02462 0.02443 1.66713 A10 2.10216 0.00087 0.00000 -0.00663 -0.00668 2.09548 A11 1.52698 -0.00204 0.00000 -0.04641 -0.04611 1.48087 A12 1.85995 0.00639 0.00000 0.00475 0.00379 1.86374 A13 2.10913 -0.00266 0.00000 0.01890 0.01861 2.12775 A14 2.07018 0.00188 0.00000 -0.00534 -0.00489 2.06529 A15 1.90162 0.00296 0.00000 0.00125 -0.00079 1.90084 A16 2.01151 0.00038 0.00000 -0.00602 -0.00614 2.00537 A17 1.53940 -0.00004 0.00000 -0.02753 -0.02639 1.51302 A18 1.66264 -0.00232 0.00000 0.00854 0.00926 1.67189 A19 1.79736 -0.00379 0.00000 -0.05569 -0.05556 1.74180 A20 2.13197 0.00017 0.00000 -0.02416 -0.02438 2.10758 A21 2.10098 0.00026 0.00000 0.01365 0.01420 2.11518 A22 1.38613 0.00099 0.00000 0.00495 0.00415 1.39029 A23 1.83305 0.00232 0.00000 0.05673 0.05656 1.88961 A24 1.99182 -0.00013 0.00000 0.00837 0.00791 1.99973 A25 1.74444 0.00265 0.00000 0.02431 0.02373 1.76817 A26 2.08753 0.00249 0.00000 0.00658 0.00699 2.09452 A27 2.11551 -0.00268 0.00000 0.00346 0.00301 2.11852 A28 1.49473 -0.00198 0.00000 -0.02433 -0.02480 1.46993 A29 1.83591 0.00026 0.00000 0.00661 0.00720 1.84312 A30 2.00020 -0.00008 0.00000 -0.01438 -0.01433 1.98588 D1 0.02312 -0.00092 0.00000 0.01907 0.01800 0.04112 D2 2.90173 -0.00156 0.00000 -0.02436 -0.02562 2.87611 D3 -2.82451 0.00037 0.00000 0.08343 0.08350 -2.74101 D4 0.05409 -0.00028 0.00000 0.04000 0.03989 0.09398 D5 1.04194 -0.00254 0.00000 0.02735 0.02670 1.06864 D6 -0.53980 -0.00220 0.00000 0.04063 0.04073 -0.49907 D7 3.04322 -0.00150 0.00000 0.05548 0.05547 3.09868 D8 -1.79035 -0.00243 0.00000 0.08501 0.08367 -1.70669 D9 2.91110 -0.00208 0.00000 0.09828 0.09770 3.00879 D10 0.21093 -0.00138 0.00000 0.11314 0.11243 0.32336 D11 -0.98135 0.00289 0.00000 0.02794 0.02742 -0.95393 D12 0.51171 0.00179 0.00000 -0.00466 -0.00430 0.50741 D13 -3.01167 0.00269 0.00000 -0.00948 -0.00959 -3.02126 D14 1.89689 0.00151 0.00000 -0.01573 -0.01641 1.88048 D15 -2.89324 0.00040 0.00000 -0.04833 -0.04813 -2.94137 D16 -0.13343 0.00131 0.00000 -0.05314 -0.05342 -0.18685 D17 0.20060 -0.00109 0.00000 -0.00275 -0.00305 0.19755 D18 2.87257 -0.00190 0.00000 0.01354 0.01380 2.88637 D19 -1.53742 -0.00181 0.00000 0.02229 0.02229 -1.51513 D20 -2.56072 0.00050 0.00000 -0.01589 -0.01625 -2.57698 D21 0.11125 -0.00032 0.00000 0.00041 0.00059 0.11184 D22 1.98444 -0.00023 0.00000 0.00916 0.00908 1.99352 D23 2.02952 -0.00136 0.00000 0.04012 0.03965 2.06917 D24 -1.58169 -0.00217 0.00000 0.05642 0.05649 -1.52520 D25 0.29150 -0.00208 0.00000 0.06517 0.06499 0.35649 D26 2.73427 0.00092 0.00000 -0.02636 -0.02568 2.70859 D27 0.62536 0.00029 0.00000 -0.00673 -0.00656 0.61880 D28 -1.33561 0.00042 0.00000 -0.01128 -0.01156 -1.34717 D29 -1.51799 0.00088 0.00000 -0.03800 -0.03764 -1.55564 D30 2.65628 0.00024 0.00000 -0.01836 -0.01852 2.63776 D31 0.69531 0.00038 0.00000 -0.02292 -0.02353 0.67179 D32 0.59512 0.00195 0.00000 -0.05926 -0.05849 0.53663 D33 -1.51379 0.00132 0.00000 -0.03962 -0.03937 -1.55316 D34 2.80843 0.00145 0.00000 -0.04418 -0.04437 2.76405 D35 -1.11791 -0.00364 0.00000 -0.08891 -0.08914 -1.20705 D36 0.96460 -0.00140 0.00000 -0.08581 -0.08603 0.87857 D37 2.96001 -0.00199 0.00000 -0.10688 -0.10722 2.85279 D38 3.03401 -0.00131 0.00000 -0.09879 -0.09895 2.93506 D39 -1.16667 0.00094 0.00000 -0.09568 -0.09585 -1.26251 D40 0.82874 0.00034 0.00000 -0.11675 -0.11703 0.71171 D41 1.02347 -0.00167 0.00000 -0.09042 -0.09048 0.93299 D42 3.10597 0.00058 0.00000 -0.08732 -0.08737 3.01860 D43 -1.18181 -0.00002 0.00000 -0.10838 -0.10855 -1.29036 Item Value Threshold Converged? Maximum Force 0.043090 0.000015 NO RMS Force 0.006061 0.000010 NO Maximum Displacement 0.169801 0.000060 NO RMS Displacement 0.062826 0.000040 NO Predicted change in Energy=-6.571656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250174 -0.099591 0.501703 2 6 0 -0.838353 1.183365 0.532241 3 1 0 -0.807969 -0.905433 0.977356 4 1 0 -1.785420 1.281397 1.062082 5 6 0 1.695678 2.134080 1.845105 6 1 0 2.391169 2.758699 1.289825 7 1 0 1.034705 2.652281 2.530050 8 6 0 1.928334 0.788731 1.998460 9 1 0 2.881057 0.337590 1.737781 10 1 0 1.357030 0.249394 2.746657 11 6 0 -0.140662 2.354723 0.252903 12 1 0 0.703935 2.347915 -0.424245 13 1 0 -0.598798 3.330066 0.394303 14 6 0 1.105605 -0.264825 0.293762 15 1 0 1.657427 0.464816 -0.284986 16 1 0 1.564982 -1.250436 0.309481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411688 0.000000 3 H 1.089386 2.135914 0.000000 4 H 2.139658 1.089623 2.396835 0.000000 5 C 3.252746 3.008121 4.032354 3.668548 0.000000 6 H 3.970849 3.672250 4.874216 4.436010 1.087286 7 H 3.652109 3.107620 4.296933 3.462277 1.083775 8 C 2.788421 3.155962 3.376418 3.861541 1.373904 9 H 3.394646 4.000335 3.966392 4.808675 2.154998 10 H 2.782932 3.255096 3.025107 3.711848 2.116488 11 C 2.469322 1.391719 3.405693 2.124153 2.440479 12 H 2.785317 2.156315 3.851573 3.089258 2.485806 13 H 3.449003 2.164426 4.280556 2.459887 2.966451 14 C 1.381549 2.435795 2.130597 3.367365 2.917121 15 H 2.139246 2.722699 3.090188 3.786105 2.706510 16 H 2.157819 3.427686 2.489173 4.266355 3.718894 6 7 8 9 10 6 H 0.000000 7 H 1.841053 0.000000 8 C 2.144097 2.134005 0.000000 9 H 2.510463 3.065045 1.085893 0.000000 10 H 3.080327 2.434065 1.084930 1.829828 0.000000 11 C 2.765605 2.579811 3.127306 3.924854 3.590863 12 H 2.439987 2.988295 3.130448 3.668191 3.858101 13 H 3.173062 2.772930 3.926589 4.782180 4.341586 14 C 3.433149 3.676345 2.166300 2.366501 2.518795 15 H 2.877552 3.619007 2.322162 2.367498 3.054097 16 H 4.209135 4.521429 2.672616 2.508769 2.869244 11 12 13 14 15 11 C 0.000000 12 H 1.082552 0.000000 13 H 1.086820 1.825309 0.000000 14 C 2.901186 2.739212 3.979741 0.000000 15 H 2.663493 2.115326 3.709669 1.082512 0.000000 16 H 3.988684 3.771988 5.066571 1.087522 1.817698 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 1.132011 0.970815 0.226383 2 6 0 1.446024 -0.401298 0.333920 3 1 0 1.485043 1.618237 1.028241 4 1 0 1.982554 -0.717879 1.227894 5 6 0 -1.508143 -0.926125 0.118881 6 1 0 -1.915067 -1.363973 -0.789356 7 1 0 -1.351323 -1.608514 0.946118 8 6 0 -1.599748 0.425218 0.349294 9 1 0 -2.226196 1.070160 -0.259620 10 1 0 -1.406588 0.790776 1.352353 11 6 0 0.825752 -1.392367 -0.421015 12 1 0 0.437629 -1.175054 -1.407957 13 1 0 1.015347 -2.445642 -0.231692 14 6 0 0.094592 1.411070 -0.572750 15 1 0 -0.191822 0.844027 -1.449255 16 1 0 -0.172502 2.463987 -0.625008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3317178 3.4380467 2.2631884 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0322939215 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.56D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996530 0.011569 -0.002745 -0.082378 Ang= 9.55 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.539494795 A.U. after 15 cycles NFock= 15 Conv=0.42D-09 -V/T= 2.0102 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 0.001129344 0.001353270 0.005623180 2 6 0.006806336 0.016607792 0.003111596 3 1 -0.000610302 -0.002060408 -0.004516174 4 1 -0.002500371 -0.000686197 -0.003996505 5 6 0.001181902 0.005280888 0.004359402 6 1 -0.000644845 0.000203248 -0.000109068 7 1 -0.000834982 0.000599553 -0.001915988 8 6 0.002154099 -0.002748932 0.005650876 9 1 0.000801133 0.001636733 -0.000538077 10 1 0.002191015 -0.001154457 0.001388581 11 6 -0.005912088 -0.015214462 -0.001476427 12 1 0.000377606 0.000052661 -0.001189624 13 1 -0.000097495 -0.000860303 0.002644571 14 6 -0.001839883 -0.000117162 -0.007143705 15 1 -0.001104148 -0.002487461 -0.005016347 16 1 -0.001097320 -0.000404762 0.003123710 ------------------------------------------------------------------- Cartesian Forces: Max 0.016607792 RMS 0.004329147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014581926 RMS 0.002281045 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06056 -0.00569 0.00571 0.01010 0.01132 Eigenvalues --- 0.01193 0.01652 0.01846 0.02167 0.02393 Eigenvalues --- 0.03104 0.03225 0.03430 0.03646 0.04001 Eigenvalues --- 0.04506 0.04619 0.04898 0.05169 0.05559 Eigenvalues --- 0.06178 0.06492 0.07234 0.07252 0.08151 Eigenvalues --- 0.08560 0.13885 0.16495 0.21131 0.29007 Eigenvalues --- 0.29395 0.29439 0.29557 0.29738 0.29838 Eigenvalues --- 0.34669 0.37449 0.39361 0.39459 0.39835 Eigenvalues --- 0.40884 0.41812 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D20 R1 1 0.60480 0.58681 0.17874 -0.16112 0.16005 R5 R8 D6 D12 A22 1 -0.14948 -0.13614 0.11793 -0.11782 -0.11511 RFO step: Lambda0=7.347170366D-04 Lambda=-7.80728048D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.08911128 RMS(Int)= 0.00373388 Iteration 2 RMS(Cart)= 0.00457914 RMS(Int)= 0.00118039 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00118037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66770 0.00139 0.00000 -0.00468 -0.00413 2.66357 R2 2.05864 -0.00014 0.00000 -0.00038 -0.00038 2.05826 R3 2.61075 -0.00014 0.00000 0.00483 0.00518 2.61593 R4 2.05909 0.00017 0.00000 -0.00051 -0.00051 2.05858 R5 2.62997 -0.01458 0.00000 0.00530 0.00555 2.63551 R6 2.05467 -0.00024 0.00000 -0.00042 -0.00042 2.05426 R7 2.04804 -0.00041 0.00000 0.00065 0.00065 2.04869 R8 2.59630 0.00455 0.00000 -0.00696 -0.00748 2.58882 R9 4.61184 0.00171 0.00000 -0.18000 -0.18001 4.43183 R10 2.05204 0.00015 0.00000 -0.00015 -0.00015 2.05189 R11 2.05022 0.00038 0.00000 -0.00083 -0.00083 2.04939 R12 4.09371 0.00831 0.00000 0.18476 0.18437 4.27808 R13 2.04573 0.00104 0.00000 0.00122 0.00122 2.04695 R14 2.05379 -0.00039 0.00000 0.00085 0.00085 2.05464 R15 2.04565 0.00044 0.00000 0.00126 0.00126 2.04691 R16 2.05512 -0.00005 0.00000 -0.00052 -0.00052 2.05460 A1 2.03698 0.00115 0.00000 0.01493 0.01293 2.04991 A2 2.11862 -0.00069 0.00000 0.01078 0.01105 2.12967 A3 2.07114 0.00028 0.00000 0.00145 -0.00038 2.07076 A4 2.04252 0.00028 0.00000 0.01454 0.01321 2.05573 A5 2.15519 -0.00099 0.00000 -0.01024 -0.00919 2.14600 A6 2.04609 0.00121 0.00000 0.00972 0.00865 2.05474 A7 2.02439 -0.00056 0.00000 -0.00606 -0.00539 2.01899 A8 2.10740 -0.00021 0.00000 -0.01867 -0.01818 2.08922 A9 1.66713 0.00020 0.00000 -0.05774 -0.05621 1.61092 A10 2.09548 0.00128 0.00000 0.01381 0.01238 2.10786 A11 1.48087 -0.00023 0.00000 0.04962 0.05059 1.53145 A12 1.86374 -0.00136 0.00000 0.04080 0.03630 1.90004 A13 2.12775 -0.00060 0.00000 -0.01851 -0.01906 2.10869 A14 2.06529 0.00077 0.00000 0.02146 0.02248 2.08777 A15 1.90084 -0.00314 0.00000 0.00665 0.00186 1.90270 A16 2.00537 -0.00026 0.00000 0.00304 0.00300 2.00837 A17 1.51302 0.00195 0.00000 0.02025 0.02291 1.53592 A18 1.67189 0.00153 0.00000 -0.04310 -0.04142 1.63047 A19 1.74180 0.00435 0.00000 0.03933 0.03837 1.78018 A20 2.10758 0.00124 0.00000 0.01167 0.01073 2.11832 A21 2.11518 -0.00211 0.00000 -0.01782 -0.01782 2.09736 A22 1.39029 -0.00100 0.00000 0.03535 0.03429 1.42458 A23 1.88961 -0.00267 0.00000 -0.04623 -0.04492 1.84469 A24 1.99973 0.00070 0.00000 -0.00267 -0.00205 1.99768 A25 1.76817 0.00046 0.00000 0.00078 -0.00168 1.76649 A26 2.09452 -0.00110 0.00000 0.01125 0.01180 2.10632 A27 2.11852 -0.00001 0.00000 -0.01744 -0.01775 2.10077 A28 1.46993 0.00328 0.00000 -0.00623 -0.00634 1.46360 A29 1.84312 -0.00142 0.00000 -0.01107 -0.00927 1.83385 A30 1.98588 0.00015 0.00000 0.01534 0.01522 2.00110 D1 0.04112 -0.00082 0.00000 -0.02127 -0.02110 0.02002 D2 2.87611 0.00131 0.00000 0.03383 0.03333 2.90944 D3 -2.74101 -0.00314 0.00000 -0.10482 -0.10414 -2.84515 D4 0.09398 -0.00101 0.00000 -0.04972 -0.04971 0.04427 D5 1.06864 0.00158 0.00000 -0.03973 -0.04190 1.02674 D6 -0.49907 -0.00230 0.00000 -0.03512 -0.03578 -0.53485 D7 3.09868 0.00010 0.00000 -0.06249 -0.06398 3.03470 D8 -1.70669 -0.00095 0.00000 -0.12759 -0.12858 -1.83526 D9 3.00879 -0.00484 0.00000 -0.12297 -0.12245 2.88634 D10 0.32336 -0.00243 0.00000 -0.15034 -0.15065 0.17270 D11 -0.95393 -0.00130 0.00000 -0.02608 -0.02439 -0.97832 D12 0.50741 0.00019 0.00000 0.03929 0.04016 0.54757 D13 -3.02126 -0.00019 0.00000 0.01174 0.01279 -3.00847 D14 1.88048 0.00068 0.00000 0.02989 0.03075 1.91123 D15 -2.94137 0.00216 0.00000 0.09526 0.09530 -2.84607 D16 -0.18685 0.00179 0.00000 0.06771 0.06793 -0.11892 D17 0.19755 0.00054 0.00000 -0.07162 -0.07175 0.12581 D18 2.88637 0.00028 0.00000 -0.05537 -0.05421 2.83215 D19 -1.51513 0.00048 0.00000 -0.09351 -0.09325 -1.60838 D20 -2.57698 -0.00094 0.00000 -0.03591 -0.03691 -2.61389 D21 0.11184 -0.00121 0.00000 -0.01965 -0.01938 0.09246 D22 1.99352 -0.00100 0.00000 -0.05780 -0.05841 1.93511 D23 2.06917 -0.00029 0.00000 -0.12487 -0.12637 1.94280 D24 -1.52520 -0.00056 0.00000 -0.10861 -0.10884 -1.63404 D25 0.35649 -0.00035 0.00000 -0.14675 -0.14787 0.20861 D26 2.70859 0.00096 0.00000 0.09129 0.09223 2.80082 D27 0.61880 0.00027 0.00000 0.08042 0.07993 0.69873 D28 -1.34717 -0.00034 0.00000 0.07050 0.07086 -1.27632 D29 -1.55564 0.00037 0.00000 0.09145 0.09127 -1.46437 D30 2.63776 -0.00032 0.00000 0.08058 0.07898 2.71674 D31 0.67179 -0.00093 0.00000 0.07067 0.06990 0.74169 D32 0.53663 0.00155 0.00000 0.12343 0.12560 0.66223 D33 -1.55316 0.00086 0.00000 0.11255 0.11330 -1.43986 D34 2.76405 0.00025 0.00000 0.10264 0.10423 2.86828 D35 -1.20705 0.00065 0.00000 0.15820 0.15716 -1.04989 D36 0.87857 0.00010 0.00000 0.16860 0.16813 1.04670 D37 2.85279 0.00110 0.00000 0.18281 0.18225 3.03504 D38 2.93506 0.00105 0.00000 0.16948 0.16860 3.10366 D39 -1.26251 0.00049 0.00000 0.17988 0.17958 -1.08294 D40 0.71171 0.00149 0.00000 0.19408 0.19370 0.90540 D41 0.93299 0.00117 0.00000 0.16397 0.16348 1.09647 D42 3.01860 0.00061 0.00000 0.17437 0.17445 -3.09013 D43 -1.29036 0.00161 0.00000 0.18857 0.18858 -1.10179 Item Value Threshold Converged? Maximum Force 0.014582 0.000015 NO RMS Force 0.002281 0.000010 NO Maximum Displacement 0.322929 0.000060 NO RMS Displacement 0.089012 0.000040 NO Predicted change in Energy=-5.490711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283604 -0.102015 0.507018 2 6 0 -0.830542 1.196865 0.528602 3 1 0 -0.885781 -0.907409 0.925409 4 1 0 -1.814199 1.326233 0.978460 5 6 0 1.632706 2.156356 1.876414 6 1 0 2.275301 2.844756 1.333378 7 1 0 0.955523 2.610320 2.591012 8 6 0 1.991395 0.839078 1.989846 9 1 0 2.962457 0.495395 1.646459 10 1 0 1.527916 0.220971 2.750932 11 6 0 -0.075025 2.342449 0.279825 12 1 0 0.771401 2.323977 -0.395854 13 1 0 -0.510769 3.327390 0.428723 14 6 0 1.064144 -0.327324 0.285502 15 1 0 1.642288 0.345782 -0.335749 16 1 0 1.475335 -1.330052 0.372500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409502 0.000000 3 H 1.089187 2.142073 0.000000 4 H 2.145897 1.089353 2.419491 0.000000 5 C 3.263086 2.967290 4.078460 3.657400 0.000000 6 H 3.989277 3.606864 4.923172 4.376744 1.087065 7 H 3.638026 3.072689 4.305700 3.452617 1.084118 8 C 2.874032 3.197902 3.530069 3.967716 1.369944 9 H 3.491724 4.016031 4.158931 4.894176 2.140073 10 H 2.901909 3.384294 3.229815 3.941192 2.126377 11 C 2.463844 1.394654 3.411112 2.132021 2.345223 12 H 2.795292 2.165923 3.864434 3.093471 2.435804 13 H 3.437813 2.156703 4.280287 2.450667 2.839297 14 C 1.384289 2.443784 2.132648 3.391062 3.003819 15 H 2.149381 2.754329 3.090654 3.825668 2.858660 16 H 2.149426 3.424433 2.461544 4.271308 3.800206 6 7 8 9 10 6 H 0.000000 7 H 1.838047 0.000000 8 C 2.129389 2.138161 0.000000 9 H 2.467733 3.064780 1.085815 0.000000 10 H 3.074458 2.462153 1.084491 1.831140 0.000000 11 C 2.624179 2.544675 3.074799 3.808621 3.629939 12 H 2.350142 3.006204 3.063475 3.509342 3.859691 13 H 2.968757 2.709187 3.858708 4.643961 4.381635 14 C 3.553454 3.735897 2.263863 2.476422 2.567889 15 H 3.071085 3.763737 2.402834 2.386291 3.091320 16 H 4.358011 4.551762 2.754497 2.677081 2.839961 11 12 13 14 15 11 C 0.000000 12 H 1.083199 0.000000 13 H 1.087269 1.825027 0.000000 14 C 2.902658 2.753060 3.982185 0.000000 15 H 2.704583 2.162247 3.756336 1.083178 0.000000 16 H 3.987413 3.799713 5.063550 1.087249 1.826995 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 1.296679 0.771495 0.257112 2 6 0 1.359025 -0.635396 0.316017 3 1 0 1.809018 1.329994 1.039362 4 1 0 1.898334 -1.085374 1.148698 5 6 0 -1.602596 -0.722300 0.154592 6 1 0 -2.051717 -1.156850 -0.734884 7 1 0 -1.539429 -1.376745 1.016580 8 6 0 -1.573909 0.639104 0.304610 9 1 0 -2.094875 1.286840 -0.393977 10 1 0 -1.400578 1.066674 1.286068 11 6 0 0.538748 -1.463897 -0.449352 12 1 0 0.192941 -1.163851 -1.431038 13 1 0 0.536600 -2.537916 -0.280139 14 6 0 0.373259 1.432796 -0.534237 15 1 0 0.020382 0.991327 -1.458282 16 1 0 0.282079 2.515088 -0.484846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3084007 3.4162358 2.2345623 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3271645834 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996873 -0.008694 0.001178 0.078531 Ang= -9.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542846068 A.U. after 14 cycles NFock= 14 Conv=0.62D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005203461 -0.000493988 0.001722428 2 6 0.007218906 0.015296899 -0.001551594 3 1 0.000010145 -0.000565543 -0.001348939 4 1 -0.000477203 -0.000550817 -0.001145642 5 6 0.000502717 0.008328861 0.001635112 6 1 -0.000503136 0.000891298 0.000852415 7 1 -0.000886417 -0.000234559 -0.001234866 8 6 0.003637879 -0.006879740 0.004314816 9 1 -0.000219022 0.000023080 -0.001252139 10 1 0.000822417 -0.000637363 0.000502465 11 6 -0.008791740 -0.012656548 -0.000076934 12 1 -0.000061843 -0.001089729 -0.000357342 13 1 -0.000135575 -0.000478025 0.000811481 14 6 -0.005884284 -0.000265419 -0.002425710 15 1 -0.000347297 -0.000737860 -0.001273021 16 1 -0.000089007 0.000049453 0.000827471 ------------------------------------------------------------------- Cartesian Forces: Max 0.015296899 RMS 0.003991210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014899009 RMS 0.002051343 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05996 -0.00100 0.00599 0.00969 0.01155 Eigenvalues --- 0.01215 0.01617 0.01842 0.02166 0.02382 Eigenvalues --- 0.03090 0.03224 0.03417 0.03654 0.03982 Eigenvalues --- 0.04485 0.04540 0.04863 0.05100 0.05537 Eigenvalues --- 0.06155 0.06456 0.07246 0.07258 0.08012 Eigenvalues --- 0.08578 0.14022 0.16482 0.21310 0.29008 Eigenvalues --- 0.29397 0.29439 0.29570 0.29745 0.29879 Eigenvalues --- 0.35249 0.37860 0.39366 0.39593 0.39922 Eigenvalues --- 0.40989 0.44862 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D18 R1 1 -0.61273 -0.59408 0.17315 -0.17089 -0.15852 R8 R5 D6 A28 D12 1 0.14281 0.13423 -0.11754 0.11640 0.10817 RFO step: Lambda0=4.386338775D-04 Lambda=-3.01345326D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10604672 RMS(Int)= 0.00736516 Iteration 2 RMS(Cart)= 0.00911823 RMS(Int)= 0.00181781 Iteration 3 RMS(Cart)= 0.00003821 RMS(Int)= 0.00181748 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00181748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66357 0.00177 0.00000 0.00236 0.00422 2.66780 R2 2.05826 -0.00011 0.00000 0.00014 0.00014 2.05840 R3 2.61593 -0.00462 0.00000 -0.02963 -0.02802 2.58791 R4 2.05858 -0.00011 0.00000 -0.00154 -0.00154 2.05704 R5 2.63551 -0.01490 0.00000 -0.03564 -0.03525 2.60027 R6 2.05426 -0.00016 0.00000 -0.00299 -0.00299 2.05126 R7 2.04869 -0.00036 0.00000 -0.00111 -0.00111 2.04758 R8 2.58882 0.00821 0.00000 0.05323 0.05140 2.64022 R9 4.43183 0.00245 0.00000 0.07990 0.07895 4.51078 R10 2.05189 0.00019 0.00000 0.00078 0.00078 2.05267 R11 2.04939 0.00036 0.00000 -0.00015 -0.00015 2.04924 R12 4.27808 0.00305 0.00000 -0.16389 -0.16415 4.11393 R13 2.04695 0.00019 0.00000 0.00114 0.00114 2.04809 R14 2.05464 -0.00027 0.00000 -0.00158 -0.00158 2.05306 R15 2.04691 0.00009 0.00000 0.00121 0.00121 2.04812 R16 2.05460 -0.00001 0.00000 0.00038 0.00038 2.05498 A1 2.04991 0.00035 0.00000 0.02602 0.02652 2.07643 A2 2.12967 0.00049 0.00000 0.01453 0.01304 2.14271 A3 2.07076 -0.00053 0.00000 -0.03217 -0.03182 2.03893 A4 2.05573 -0.00062 0.00000 -0.04224 -0.04122 2.01451 A5 2.14600 0.00051 0.00000 -0.00429 -0.00690 2.13909 A6 2.05474 0.00032 0.00000 0.05111 0.05239 2.10714 A7 2.01899 -0.00052 0.00000 -0.01088 -0.01152 2.00748 A8 2.08922 0.00048 0.00000 0.01355 0.01520 2.10442 A9 1.61092 0.00076 0.00000 -0.00593 -0.00262 1.60830 A10 2.10786 0.00042 0.00000 -0.01189 -0.01230 2.09555 A11 1.53145 -0.00004 0.00000 0.04821 0.05246 1.58391 A12 1.90004 -0.00171 0.00000 -0.01899 -0.02782 1.87222 A13 2.10869 0.00041 0.00000 -0.01801 -0.01729 2.09139 A14 2.08777 0.00018 0.00000 0.01926 0.01995 2.10772 A15 1.90270 -0.00243 0.00000 0.04145 0.03340 1.93610 A16 2.00837 -0.00024 0.00000 0.00159 0.00098 2.00935 A17 1.53592 0.00055 0.00000 0.00030 0.00432 1.54025 A18 1.63047 0.00115 0.00000 -0.05243 -0.04955 1.58093 A19 1.78018 0.00224 0.00000 -0.06266 -0.06661 1.71357 A20 2.11832 -0.00001 0.00000 -0.03292 -0.03294 2.08538 A21 2.09736 -0.00086 0.00000 0.00379 0.00493 2.10229 A22 1.42458 -0.00026 0.00000 0.07209 0.07246 1.49704 A23 1.84469 -0.00143 0.00000 0.00290 0.00412 1.84881 A24 1.99768 0.00065 0.00000 0.02684 0.02601 2.02370 A25 1.76649 0.00017 0.00000 0.03334 0.03052 1.79701 A26 2.10632 -0.00076 0.00000 0.01892 0.01785 2.12417 A27 2.10077 0.00058 0.00000 -0.01931 -0.01809 2.08269 A28 1.46360 0.00141 0.00000 0.01469 0.01482 1.47841 A29 1.83385 -0.00108 0.00000 -0.03539 -0.03402 1.79983 A30 2.00110 -0.00006 0.00000 -0.00344 -0.00340 1.99770 D1 0.02002 -0.00010 0.00000 0.00289 0.00363 0.02365 D2 2.90944 0.00090 0.00000 0.03113 0.03093 2.94036 D3 -2.84515 -0.00130 0.00000 -0.02657 -0.02612 -2.87127 D4 0.04427 -0.00031 0.00000 0.00167 0.00118 0.04544 D5 1.02674 0.00163 0.00000 0.01779 0.01694 1.04367 D6 -0.53485 0.00001 0.00000 -0.02290 -0.02319 -0.55804 D7 3.03470 0.00068 0.00000 -0.01164 -0.01250 3.02220 D8 -1.83526 0.00028 0.00000 -0.02096 -0.02093 -1.85619 D9 2.88634 -0.00134 0.00000 -0.06164 -0.06106 2.82528 D10 0.17270 -0.00067 0.00000 -0.05039 -0.05037 0.12234 D11 -0.97832 -0.00108 0.00000 -0.03814 -0.03730 -1.01561 D12 0.54757 -0.00005 0.00000 0.00361 0.00336 0.55093 D13 -3.00847 -0.00051 0.00000 0.00341 0.00382 -3.00465 D14 1.91123 -0.00022 0.00000 -0.02256 -0.02175 1.88948 D15 -2.84607 0.00082 0.00000 0.01918 0.01891 -2.82716 D16 -0.11892 0.00036 0.00000 0.01898 0.01937 -0.09955 D17 0.12581 -0.00046 0.00000 -0.16803 -0.16802 -0.04222 D18 2.83215 0.00041 0.00000 -0.16004 -0.15805 2.67411 D19 -1.60838 0.00029 0.00000 -0.18775 -0.18724 -1.79562 D20 -2.61389 -0.00141 0.00000 -0.13927 -0.14146 -2.75535 D21 0.09246 -0.00055 0.00000 -0.13128 -0.13149 -0.03903 D22 1.93511 -0.00067 0.00000 -0.15899 -0.16068 1.77443 D23 1.94280 -0.00042 0.00000 -0.18155 -0.18289 1.75991 D24 -1.63404 0.00045 0.00000 -0.17356 -0.17291 -1.80695 D25 0.20861 0.00032 0.00000 -0.20127 -0.20210 0.00651 D26 2.80082 0.00074 0.00000 0.20797 0.20635 3.00717 D27 0.69873 0.00089 0.00000 0.22725 0.22788 0.92661 D28 -1.27632 0.00022 0.00000 0.18198 0.18187 -1.09444 D29 -1.46437 0.00020 0.00000 0.19846 0.19674 -1.26763 D30 2.71674 0.00035 0.00000 0.21774 0.21827 2.93500 D31 0.74169 -0.00032 0.00000 0.17247 0.17226 0.91394 D32 0.66223 0.00034 0.00000 0.20080 0.19811 0.86033 D33 -1.43986 0.00050 0.00000 0.22008 0.21963 -1.22022 D34 2.86828 -0.00017 0.00000 0.17482 0.17363 3.04191 D35 -1.04989 0.00088 0.00000 0.16950 0.17072 -0.87917 D36 1.04670 0.00034 0.00000 0.19093 0.19212 1.23882 D37 3.03504 0.00063 0.00000 0.19093 0.19197 -3.05618 D38 3.10366 0.00066 0.00000 0.18147 0.18142 -2.99810 D39 -1.08294 0.00012 0.00000 0.20289 0.20282 -0.88012 D40 0.90540 0.00040 0.00000 0.20290 0.20267 1.10807 D41 1.09647 0.00088 0.00000 0.17930 0.17936 1.27583 D42 -3.09013 0.00034 0.00000 0.20073 0.20076 -2.88937 D43 -1.10179 0.00063 0.00000 0.20073 0.20061 -0.90118 Item Value Threshold Converged? Maximum Force 0.014899 0.000015 NO RMS Force 0.002051 0.000010 NO Maximum Displacement 0.365401 0.000060 NO RMS Displacement 0.107466 0.000040 NO Predicted change in Energy=-2.830851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280837 -0.052189 0.558293 2 6 0 -0.814968 1.253922 0.516110 3 1 0 -0.879654 -0.853409 0.989519 4 1 0 -1.806099 1.367756 0.951556 5 6 0 1.574529 2.140621 1.940857 6 1 0 2.181719 2.939432 1.526741 7 1 0 0.847908 2.453948 2.681052 8 6 0 2.028775 0.819526 1.921341 9 1 0 2.979821 0.582059 1.453358 10 1 0 1.689841 0.105416 2.663718 11 6 0 -0.051882 2.356456 0.207080 12 1 0 0.781733 2.253254 -0.477801 13 1 0 -0.463687 3.356800 0.307406 14 6 0 1.045857 -0.317633 0.346516 15 1 0 1.647043 0.284202 -0.325073 16 1 0 1.418447 -1.327391 0.501806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411737 0.000000 3 H 1.089261 2.160820 0.000000 4 H 2.120689 1.088536 2.406931 0.000000 5 C 3.187833 2.919902 3.986510 3.606200 0.000000 6 H 3.993979 3.583636 4.903698 4.324777 1.085482 7 H 3.472879 2.981978 4.096872 3.348840 1.083531 8 C 2.819946 3.201600 3.482235 3.993407 1.397144 9 H 3.440248 3.966139 4.143822 4.875876 2.154442 10 H 2.888118 3.493616 3.213190 4.092261 2.162841 11 C 2.444860 1.376001 3.405972 2.146870 2.387002 12 H 2.741826 2.129783 3.816357 3.086104 2.547767 13 H 3.423095 2.142206 4.285342 2.484611 2.881245 14 C 1.369463 2.441561 2.099548 3.367531 2.977318 15 H 2.147142 2.776589 3.067003 3.837716 2.930185 16 H 2.125300 3.413433 2.396620 4.226558 3.757969 6 7 8 9 10 6 H 0.000000 7 H 1.829530 0.000000 8 C 2.161736 2.154748 0.000000 9 H 2.489892 3.091319 1.086227 0.000000 10 H 3.092945 2.494945 1.084414 1.831995 0.000000 11 C 2.659011 2.634325 3.103220 3.727321 3.759767 12 H 2.539486 3.165914 3.060485 3.369549 3.912417 13 H 2.942643 2.858255 3.905753 4.568385 4.556466 14 C 3.645762 3.629173 2.177000 2.403073 2.441947 15 H 3.281058 3.792519 2.340655 2.242283 2.994440 16 H 4.454083 4.401494 2.645153 2.643736 2.607768 11 12 13 14 15 11 C 0.000000 12 H 1.083801 0.000000 13 H 1.086433 1.839955 0.000000 14 C 2.893998 2.712696 3.972620 0.000000 15 H 2.731990 2.156213 3.781014 1.083818 0.000000 16 H 3.977368 3.766438 5.051917 1.087451 1.825710 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 1.123397 0.930499 0.286330 2 6 0 1.427364 -0.447897 0.311429 3 1 0 1.522622 1.573164 1.069971 4 1 0 2.037943 -0.776575 1.150521 5 6 0 -1.447550 -0.953799 0.242440 6 1 0 -1.862235 -1.593621 -0.530176 7 1 0 -1.242858 -1.447306 1.185092 8 6 0 -1.650244 0.428065 0.205315 9 1 0 -2.193834 0.872324 -0.623559 10 1 0 -1.641308 1.014685 1.117319 11 6 0 0.786432 -1.362351 -0.492536 12 1 0 0.434724 -1.057877 -1.471424 13 1 0 0.954604 -2.427201 -0.357823 14 6 0 0.133745 1.457075 -0.500267 15 1 0 -0.119764 1.025798 -1.461722 16 1 0 -0.128761 2.507050 -0.394468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3074665 3.4840782 2.2660546 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1947062833 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996970 0.004958 0.003570 -0.077545 Ang= 8.92 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541689780 A.U. after 16 cycles NFock= 16 Conv=0.36D-09 -V/T= 2.0101 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 -0.010637452 0.000653377 -0.001116769 2 6 -0.003012409 -0.008511694 0.001756427 3 1 -0.002783247 0.002317100 0.000401986 4 1 -0.000486699 0.004496818 -0.000546957 5 6 0.004725395 -0.010957947 0.001119242 6 1 -0.000325401 -0.000611067 -0.002508645 7 1 -0.000835712 -0.000269301 -0.000145865 8 6 -0.001435287 0.011540062 0.000415031 9 1 0.001953973 0.001584183 0.003452783 10 1 0.000565266 0.001944212 0.001312250 11 6 -0.000513338 -0.001870890 0.001831214 12 1 0.002296685 0.002243700 0.001779715 13 1 0.000792553 0.000359676 -0.000289388 14 6 0.010478584 -0.001958151 -0.004313148 15 1 -0.001662490 -0.000917178 -0.002284540 16 1 0.000879578 -0.000042899 -0.000863336 ------------------------------------------------------------------- Cartesian Forces: Max 0.011540062 RMS 0.003841089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013566647 RMS 0.002630849 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05365 0.00151 0.00439 0.00846 0.01137 Eigenvalues --- 0.01252 0.01494 0.01942 0.02244 0.02379 Eigenvalues --- 0.03090 0.03205 0.03426 0.03655 0.04216 Eigenvalues --- 0.04525 0.04868 0.04972 0.05404 0.06040 Eigenvalues --- 0.06414 0.06489 0.07254 0.07272 0.07959 Eigenvalues --- 0.08607 0.14050 0.16489 0.21397 0.29008 Eigenvalues --- 0.29405 0.29440 0.29573 0.29747 0.29896 Eigenvalues --- 0.35697 0.38949 0.39374 0.39605 0.40232 Eigenvalues --- 0.41215 0.45138 Eigenvectors required to have negative eigenvalues: R9 R12 D20 D18 R1 1 0.60284 0.58918 -0.18674 0.17871 0.16220 A28 R8 D6 R5 A22 1 -0.12654 -0.12546 0.12101 -0.11929 -0.11292 RFO step: Lambda0=1.060891994D-04 Lambda=-4.54402597D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04639808 RMS(Int)= 0.00140022 Iteration 2 RMS(Cart)= 0.00143606 RMS(Int)= 0.00052415 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00052415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66780 -0.00324 0.00000 -0.01886 -0.01905 2.64874 R2 2.05840 -0.00001 0.00000 -0.00171 -0.00171 2.05669 R3 2.58791 0.01357 0.00000 0.03828 0.03804 2.62595 R4 2.05704 0.00069 0.00000 0.00165 0.00165 2.05869 R5 2.60027 0.00178 0.00000 0.01268 0.01271 2.61298 R6 2.05126 0.00033 0.00000 0.00095 0.00095 2.05221 R7 2.04758 0.00038 0.00000 0.00090 0.00090 2.04847 R8 2.64022 -0.01186 0.00000 -0.02388 -0.02369 2.61653 R9 4.51078 -0.00161 0.00000 -0.08942 -0.08916 4.42162 R10 2.05267 -0.00012 0.00000 0.00181 0.00181 2.05448 R11 2.04924 -0.00056 0.00000 0.00113 0.00113 2.05037 R12 4.11393 0.00834 0.00000 0.07937 0.07923 4.19316 R13 2.04809 0.00043 0.00000 -0.00007 -0.00007 2.04801 R14 2.05306 0.00000 0.00000 0.00095 0.00095 2.05401 R15 2.04812 -0.00002 0.00000 0.00091 0.00091 2.04903 R16 2.05498 0.00022 0.00000 0.00042 0.00042 2.05541 A1 2.07643 -0.00251 0.00000 -0.04129 -0.04130 2.03513 A2 2.14271 -0.00301 0.00000 -0.02080 -0.02107 2.12164 A3 2.03893 0.00534 0.00000 0.06505 0.06525 2.10418 A4 2.01451 0.00523 0.00000 0.07212 0.07219 2.08669 A5 2.13909 -0.00143 0.00000 0.00683 0.00683 2.14592 A6 2.10714 -0.00399 0.00000 -0.07476 -0.07499 2.03214 A7 2.00748 0.00067 0.00000 -0.00573 -0.00639 2.00109 A8 2.10442 -0.00120 0.00000 0.00083 0.00103 2.10544 A9 1.60830 -0.00159 0.00000 -0.03122 -0.03127 1.57703 A10 2.09555 0.00072 0.00000 0.00806 0.00844 2.10400 A11 1.58391 -0.00181 0.00000 -0.02803 -0.02850 1.55541 A12 1.87222 0.00283 0.00000 0.04696 0.04715 1.91937 A13 2.09139 -0.00094 0.00000 -0.01878 -0.01836 2.07303 A14 2.10772 -0.00055 0.00000 -0.01816 -0.01792 2.08980 A15 1.93610 -0.00162 0.00000 -0.04634 -0.04630 1.88980 A16 2.00935 0.00049 0.00000 0.01137 0.00826 2.01762 A17 1.54025 0.00241 0.00000 0.06812 0.06793 1.60818 A18 1.58093 0.00197 0.00000 0.04930 0.04914 1.63006 A19 1.71357 0.00360 0.00000 0.02578 0.02565 1.73922 A20 2.08538 0.00247 0.00000 0.02483 0.02513 2.11052 A21 2.10229 -0.00154 0.00000 -0.01453 -0.01469 2.08760 A22 1.49704 -0.00378 0.00000 -0.02566 -0.02580 1.47124 A23 1.84881 -0.00065 0.00000 -0.00111 -0.00096 1.84786 A24 2.02370 -0.00057 0.00000 -0.00924 -0.00933 2.01436 A25 1.79701 0.00086 0.00000 0.01677 0.01671 1.81371 A26 2.12417 -0.00087 0.00000 -0.01691 -0.01760 2.10657 A27 2.08269 0.00024 0.00000 0.00325 0.00298 2.08567 A28 1.47841 0.00092 0.00000 0.03404 0.03411 1.51252 A29 1.79983 0.00010 0.00000 -0.00496 -0.00466 1.79517 A30 1.99770 -0.00021 0.00000 -0.00641 -0.00670 1.99100 D1 0.02365 0.00001 0.00000 -0.01729 -0.01815 0.00550 D2 2.94036 -0.00138 0.00000 -0.00586 -0.00581 2.93455 D3 -2.87127 0.00012 0.00000 -0.04047 -0.04090 -2.91216 D4 0.04544 -0.00127 0.00000 -0.02903 -0.02856 0.01689 D5 1.04367 -0.00122 0.00000 -0.00305 -0.00353 1.04014 D6 -0.55804 -0.00264 0.00000 -0.05022 -0.05004 -0.60808 D7 3.02220 -0.00036 0.00000 0.00431 0.00416 3.02636 D8 -1.85619 -0.00010 0.00000 -0.01199 -0.01258 -1.86878 D9 2.82528 -0.00152 0.00000 -0.05917 -0.05909 2.76619 D10 0.12234 0.00075 0.00000 -0.00464 -0.00489 0.11744 D11 -1.01561 0.00150 0.00000 0.02455 0.02486 -0.99076 D12 0.55093 -0.00050 0.00000 0.01292 0.01344 0.56437 D13 -3.00465 0.00039 0.00000 0.01377 0.01431 -2.99033 D14 1.88948 0.00121 0.00000 0.05557 0.05498 1.94446 D15 -2.82716 -0.00079 0.00000 0.04394 0.04356 -2.78360 D16 -0.09955 0.00010 0.00000 0.04478 0.04444 -0.05512 D17 -0.04222 0.00227 0.00000 0.03490 0.03480 -0.00741 D18 2.67411 -0.00031 0.00000 -0.03161 -0.03175 2.64236 D19 -1.79562 0.00077 0.00000 -0.01097 -0.01086 -1.80648 D20 -2.75535 0.00159 0.00000 0.02777 0.02791 -2.72745 D21 -0.03903 -0.00099 0.00000 -0.03874 -0.03865 -0.07767 D22 1.77443 0.00009 0.00000 -0.01810 -0.01776 1.75667 D23 1.75991 0.00166 0.00000 0.02823 0.02827 1.78818 D24 -1.80695 -0.00092 0.00000 -0.03828 -0.03828 -1.84523 D25 0.00651 0.00016 0.00000 -0.01764 -0.01740 -0.01089 D26 3.00717 0.00065 0.00000 0.00512 0.00484 3.01201 D27 0.92661 -0.00137 0.00000 -0.01670 -0.01696 0.90965 D28 -1.09444 0.00032 0.00000 0.00021 -0.00014 -1.09459 D29 -1.26763 0.00119 0.00000 -0.00295 -0.00250 -1.27013 D30 2.93500 -0.00083 0.00000 -0.02476 -0.02431 2.91069 D31 0.91394 0.00086 0.00000 -0.00786 -0.00749 0.90646 D32 0.86033 0.00187 0.00000 0.00498 0.00518 0.86552 D33 -1.22022 -0.00014 0.00000 -0.01683 -0.01662 -1.23684 D34 3.04191 0.00155 0.00000 0.00007 0.00020 3.04211 D35 -0.87917 0.00003 0.00000 0.01572 0.01541 -0.86376 D36 1.23882 -0.00064 0.00000 0.00615 0.00618 1.24500 D37 -3.05618 -0.00066 0.00000 0.00684 0.00667 -3.04951 D38 -2.99810 0.00034 0.00000 0.01607 0.01708 -2.98102 D39 -0.88012 -0.00034 0.00000 0.00650 0.00785 -0.87226 D40 1.10807 -0.00036 0.00000 0.00719 0.00834 1.11642 D41 1.27583 -0.00009 0.00000 0.00635 0.00507 1.28090 D42 -2.88937 -0.00076 0.00000 -0.00323 -0.00415 -2.89352 D43 -0.90118 -0.00078 0.00000 -0.00254 -0.00366 -0.90484 Item Value Threshold Converged? Maximum Force 0.013567 0.000015 NO RMS Force 0.002631 0.000010 NO Maximum Displacement 0.147775 0.000060 NO RMS Displacement 0.046424 0.000040 NO Predicted change in Energy=-2.391249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306710 -0.071684 0.556981 2 6 0 -0.820161 1.231803 0.513101 3 1 0 -0.956862 -0.837807 0.975165 4 1 0 -1.822044 1.427854 0.893381 5 6 0 1.567242 2.117119 1.923010 6 1 0 2.142512 2.930855 1.491434 7 1 0 0.823254 2.424633 2.648948 8 6 0 2.068180 0.826340 1.932260 9 1 0 3.045315 0.641009 1.493141 10 1 0 1.768041 0.138170 2.715576 11 6 0 -0.039262 2.338850 0.236377 12 1 0 0.810327 2.267935 -0.432735 13 1 0 -0.458445 3.334765 0.354126 14 6 0 1.041460 -0.330003 0.340923 15 1 0 1.611543 0.260297 -0.367775 16 1 0 1.424156 -1.337366 0.488565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401655 0.000000 3 H 1.088355 2.124964 0.000000 4 H 2.158244 1.089412 2.426613 0.000000 5 C 3.188824 2.910554 4.000138 3.608668 0.000000 6 H 3.985867 3.552654 4.906676 4.281867 1.085983 7 H 3.447426 2.947117 4.076012 3.327640 1.084005 8 C 2.887550 3.243598 3.582777 4.071232 1.384606 9 H 3.552520 4.031305 4.297978 4.966892 2.132695 10 H 3.001360 3.570114 3.377374 4.227574 2.141196 11 C 2.446425 1.382727 3.388060 2.107102 2.339819 12 H 2.775091 2.150970 3.840673 3.064914 2.478952 13 H 3.415855 2.139757 4.247877 2.405515 2.836805 14 C 1.389595 2.436086 2.157178 3.405133 2.961056 15 H 2.155245 2.762780 3.099358 3.839690 2.949144 16 H 2.145351 3.411479 2.481045 4.283472 3.743204 6 7 8 9 10 6 H 0.000000 7 H 1.826620 0.000000 8 C 2.151473 2.148958 0.000000 9 H 2.461392 3.074858 1.087182 0.000000 10 H 3.072107 2.474868 1.085009 1.838103 0.000000 11 C 2.585687 2.563551 3.099196 3.738547 3.775680 12 H 2.432408 3.085691 3.041971 3.369133 3.919818 13 H 2.867331 2.781600 3.894423 4.563990 4.555425 14 C 3.628937 3.600362 2.218926 2.507170 2.527069 15 H 3.297040 3.795572 2.412278 2.379843 3.089734 16 H 4.442916 4.379609 2.679673 2.747962 2.693518 11 12 13 14 15 11 C 0.000000 12 H 1.083763 0.000000 13 H 1.086933 1.834955 0.000000 14 C 2.881261 2.720524 3.959850 0.000000 15 H 2.722231 2.162586 3.776022 1.084298 0.000000 16 H 3.964815 3.771443 5.038955 1.087674 1.822350 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 1.167877 0.913704 0.291930 2 6 0 1.431779 -0.462878 0.295964 3 1 0 1.630938 1.501066 1.082562 4 1 0 2.069079 -0.885640 1.071811 5 6 0 -1.442617 -0.916970 0.241454 6 1 0 -1.842222 -1.565561 -0.532500 7 1 0 -1.214360 -1.416017 1.176290 8 6 0 -1.680523 0.446714 0.211434 9 1 0 -2.269036 0.857452 -0.605212 10 1 0 -1.709838 1.008462 1.139241 11 6 0 0.735245 -1.364523 -0.487496 12 1 0 0.352821 -1.077979 -1.460216 13 1 0 0.884618 -2.431088 -0.340687 14 6 0 0.162444 1.459211 -0.497055 15 1 0 -0.061218 1.044560 -1.473652 16 1 0 -0.086007 2.513202 -0.395026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3487427 3.4375102 2.2515104 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8225883558 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.002036 -0.003444 0.008640 Ang= -1.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543041428 A.U. after 15 cycles NFock= 15 Conv=0.44D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000872889 -0.000457550 -0.001983997 2 6 -0.001331627 0.008147981 -0.001883705 3 1 0.002963235 -0.002463292 0.000639953 4 1 -0.000383829 -0.003898628 0.001390926 5 6 -0.001615915 0.005156598 0.001424733 6 1 0.000110343 -0.000610052 -0.001298631 7 1 0.000527442 -0.000524118 0.000821878 8 6 -0.000514091 0.001301699 -0.002242304 9 1 -0.000151963 -0.001266860 0.000915276 10 1 -0.000309685 -0.000705305 -0.001326179 11 6 0.002278295 -0.002867146 0.001426757 12 1 0.001006327 0.000766376 0.000790681 13 1 0.000855565 0.000429681 -0.000747065 14 6 -0.003538521 -0.003568907 0.002185103 15 1 -0.000589329 0.000772587 0.000498144 16 1 -0.000179136 -0.000213062 -0.000611572 ------------------------------------------------------------------- Cartesian Forces: Max 0.008147981 RMS 0.002073226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004500318 RMS 0.001281581 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05542 0.00003 0.00765 0.01117 0.01158 Eigenvalues --- 0.01427 0.01507 0.01976 0.02280 0.02418 Eigenvalues --- 0.03099 0.03350 0.03568 0.03728 0.04080 Eigenvalues --- 0.04404 0.04851 0.05370 0.05614 0.05971 Eigenvalues --- 0.06333 0.07238 0.07283 0.07934 0.08417 Eigenvalues --- 0.09664 0.14188 0.16541 0.21551 0.29009 Eigenvalues --- 0.29411 0.29441 0.29576 0.29751 0.29923 Eigenvalues --- 0.35869 0.39349 0.39388 0.39619 0.40610 Eigenvalues --- 0.41784 0.45241 Eigenvectors required to have negative eigenvalues: R9 R12 D20 D18 R1 1 0.61018 0.57953 -0.19471 0.16894 0.15580 D6 R8 A28 R5 D12 1 0.12817 -0.12757 -0.12537 -0.11850 -0.11665 RFO step: Lambda0=2.254096697D-07 Lambda=-1.62620221D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03612403 RMS(Int)= 0.00065208 Iteration 2 RMS(Cart)= 0.00071979 RMS(Int)= 0.00018178 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64874 0.00357 0.00000 0.01092 0.01102 2.65976 R2 2.05669 0.00021 0.00000 0.00117 0.00117 2.05787 R3 2.62595 -0.00450 0.00000 -0.01097 -0.01096 2.61500 R4 2.05869 0.00014 0.00000 -0.00086 -0.00086 2.05783 R5 2.61298 0.00126 0.00000 0.00009 0.00019 2.61316 R6 2.05221 0.00012 0.00000 0.00053 0.00053 2.05274 R7 2.04847 0.00004 0.00000 0.00000 0.00000 2.04847 R8 2.61653 0.00203 0.00000 0.00194 0.00183 2.61836 R9 4.42162 -0.00181 0.00000 -0.06153 -0.06143 4.36019 R10 2.05448 -0.00029 0.00000 -0.00083 -0.00083 2.05365 R11 2.05037 -0.00042 0.00000 -0.00023 -0.00023 2.05014 R12 4.19316 0.00009 0.00000 0.07422 0.07405 4.26722 R13 2.04801 0.00025 0.00000 -0.00016 -0.00016 2.04785 R14 2.05401 -0.00002 0.00000 0.00053 0.00053 2.05454 R15 2.04903 -0.00021 0.00000 0.00034 0.00034 2.04936 R16 2.05541 0.00005 0.00000 -0.00036 -0.00036 2.05505 A1 2.03513 0.00339 0.00000 0.03214 0.03189 2.06702 A2 2.12164 0.00053 0.00000 0.00785 0.00817 2.12981 A3 2.10418 -0.00400 0.00000 -0.04182 -0.04193 2.06224 A4 2.08669 -0.00352 0.00000 -0.03555 -0.03571 2.05098 A5 2.14592 -0.00086 0.00000 -0.01320 -0.01281 2.13311 A6 2.03214 0.00430 0.00000 0.04624 0.04593 2.07808 A7 2.00109 0.00046 0.00000 0.01265 0.01247 2.01355 A8 2.10544 0.00003 0.00000 -0.01004 -0.00997 2.09548 A9 1.57703 0.00069 0.00000 0.02159 0.02167 1.59869 A10 2.10400 -0.00029 0.00000 -0.00376 -0.00364 2.10036 A11 1.55541 0.00165 0.00000 0.00989 0.00992 1.56533 A12 1.91937 -0.00253 0.00000 -0.02395 -0.02435 1.89502 A13 2.07303 0.00035 0.00000 0.01598 0.01603 2.08907 A14 2.08980 0.00024 0.00000 0.00234 0.00258 2.09238 A15 1.88980 0.00252 0.00000 0.02315 0.02249 1.91229 A16 2.01762 -0.00053 0.00000 -0.01169 -0.01208 2.00553 A17 1.60818 -0.00115 0.00000 -0.02026 -0.02022 1.58796 A18 1.63006 -0.00176 0.00000 -0.02060 -0.02036 1.60971 A19 1.73922 0.00123 0.00000 0.04235 0.04224 1.78146 A20 2.11052 0.00031 0.00000 0.00816 0.00825 2.11876 A21 2.08760 0.00038 0.00000 0.00038 0.00045 2.08805 A22 1.47124 -0.00058 0.00000 -0.01301 -0.01321 1.45803 A23 1.84786 -0.00113 0.00000 -0.02084 -0.02099 1.82687 A24 2.01436 -0.00056 0.00000 -0.01300 -0.01325 2.00112 A25 1.81371 -0.00017 0.00000 -0.02996 -0.03002 1.78369 A26 2.10657 -0.00029 0.00000 -0.00135 -0.00157 2.10501 A27 2.08567 -0.00009 0.00000 0.00400 0.00410 2.08977 A28 1.51252 -0.00094 0.00000 -0.00604 -0.00629 1.50624 A29 1.79517 0.00118 0.00000 0.02349 0.02369 1.81886 A30 1.99100 0.00033 0.00000 0.00388 0.00389 1.99488 D1 0.00550 -0.00140 0.00000 -0.02466 -0.02508 -0.01958 D2 2.93455 -0.00132 0.00000 -0.03352 -0.03359 2.90096 D3 -2.91216 -0.00047 0.00000 -0.01024 -0.01045 -2.92261 D4 0.01689 -0.00039 0.00000 -0.01910 -0.01896 -0.00208 D5 1.04014 -0.00128 0.00000 -0.01140 -0.01160 1.02855 D6 -0.60808 0.00004 0.00000 0.01466 0.01461 -0.59347 D7 3.02636 0.00005 0.00000 -0.00149 -0.00153 3.02483 D8 -1.86878 -0.00127 0.00000 -0.00606 -0.00634 -1.87511 D9 2.76619 0.00004 0.00000 0.02000 0.01987 2.78606 D10 0.11744 0.00005 0.00000 0.00385 0.00373 0.12118 D11 -0.99076 -0.00055 0.00000 -0.00494 -0.00479 -0.99555 D12 0.56437 -0.00044 0.00000 0.00633 0.00657 0.57094 D13 -2.99033 -0.00019 0.00000 -0.00915 -0.00906 -2.99940 D14 1.94446 -0.00133 0.00000 -0.02257 -0.02278 1.92168 D15 -2.78360 -0.00122 0.00000 -0.01130 -0.01141 -2.79501 D16 -0.05512 -0.00097 0.00000 -0.02678 -0.02705 -0.08216 D17 -0.00741 0.00085 0.00000 0.04055 0.04053 0.03312 D18 2.64236 0.00086 0.00000 0.05214 0.05219 2.69455 D19 -1.80648 0.00049 0.00000 0.04323 0.04324 -1.76324 D20 -2.72745 0.00021 0.00000 0.04076 0.04074 -2.68671 D21 -0.07767 0.00022 0.00000 0.05236 0.05239 -0.02528 D22 1.75667 -0.00015 0.00000 0.04345 0.04345 1.80012 D23 1.78818 -0.00001 0.00000 0.04629 0.04629 1.83448 D24 -1.84523 0.00000 0.00000 0.05788 0.05795 -1.78728 D25 -0.01089 -0.00038 0.00000 0.04898 0.04901 0.03812 D26 3.01201 -0.00044 0.00000 -0.04680 -0.04676 2.96525 D27 0.90965 -0.00066 0.00000 -0.05259 -0.05261 0.85704 D28 -1.09459 0.00011 0.00000 -0.03515 -0.03541 -1.13000 D29 -1.27013 0.00001 0.00000 -0.03445 -0.03422 -1.30436 D30 2.91069 -0.00021 0.00000 -0.04025 -0.04008 2.87061 D31 0.90646 0.00055 0.00000 -0.02280 -0.02288 0.88357 D32 0.86552 -0.00015 0.00000 -0.03945 -0.03919 0.82633 D33 -1.23684 -0.00037 0.00000 -0.04525 -0.04504 -1.28189 D34 3.04211 0.00039 0.00000 -0.02781 -0.02785 3.01426 D35 -0.86376 0.00022 0.00000 -0.03648 -0.03675 -0.90051 D36 1.24500 -0.00033 0.00000 -0.04181 -0.04181 1.20319 D37 -3.04951 -0.00016 0.00000 -0.03829 -0.03834 -3.08785 D38 -2.98102 -0.00031 0.00000 -0.05113 -0.05114 -3.03217 D39 -0.87226 -0.00086 0.00000 -0.05645 -0.05620 -0.92847 D40 1.11642 -0.00069 0.00000 -0.05293 -0.05274 1.06368 D41 1.28090 0.00044 0.00000 -0.03624 -0.03657 1.24433 D42 -2.89352 -0.00011 0.00000 -0.04156 -0.04164 -2.93516 D43 -0.90484 0.00006 0.00000 -0.03804 -0.03817 -0.94301 Item Value Threshold Converged? Maximum Force 0.004500 0.000015 NO RMS Force 0.001282 0.000010 NO Maximum Displacement 0.132160 0.000060 NO RMS Displacement 0.036125 0.000040 NO Predicted change in Energy=-8.767932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306070 -0.080782 0.542621 2 6 0 -0.823099 1.228077 0.518359 3 1 0 -0.921349 -0.873535 0.965521 4 1 0 -1.827843 1.379384 0.910059 5 6 0 1.577486 2.154891 1.914227 6 1 0 2.176803 2.936681 1.456415 7 1 0 0.853680 2.493417 2.646737 8 6 0 2.042103 0.849804 1.940674 9 1 0 3.021048 0.618425 1.529406 10 1 0 1.698104 0.169084 2.712206 11 6 0 -0.027429 2.330511 0.265868 12 1 0 0.825349 2.270625 -0.400122 13 1 0 -0.438752 3.329557 0.387339 14 6 0 1.032529 -0.345474 0.312439 15 1 0 1.602369 0.257181 -0.386261 16 1 0 1.413618 -1.355074 0.446988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407487 0.000000 3 H 1.088976 2.150902 0.000000 4 H 2.140768 1.088959 2.429085 0.000000 5 C 3.229136 2.927497 4.039255 3.634010 0.000000 6 H 4.013074 3.577526 4.935308 4.331381 1.086264 7 H 3.521197 2.990429 4.160959 3.383442 1.084005 8 C 2.886946 3.221095 3.564108 4.039691 1.385576 9 H 3.540106 4.021363 4.252811 4.947160 2.143055 10 H 2.964161 3.505837 3.316549 4.140636 2.143536 11 C 2.443065 1.382825 3.399194 2.135677 2.307311 12 H 2.774525 2.155898 3.847295 3.090357 2.436250 13 H 3.416450 2.140352 4.270032 2.450711 2.788628 14 C 1.383797 2.441684 2.126735 3.393230 3.019027 15 H 2.149227 2.764755 3.078146 3.834858 2.982309 16 H 2.142497 3.417699 2.439842 4.266001 3.807820 6 7 8 9 10 6 H 0.000000 7 H 1.834122 0.000000 8 C 2.146557 2.147636 0.000000 9 H 2.468276 3.075956 1.086743 0.000000 10 H 3.076647 2.473836 1.084885 1.830602 0.000000 11 C 2.577495 2.543901 3.046380 3.717657 3.692398 12 H 2.390980 3.055125 2.996423 3.357668 3.855484 13 H 2.852788 2.733933 3.836231 4.541450 4.467633 14 C 3.659315 3.679706 2.258114 2.522760 2.542959 15 H 3.302294 3.841922 2.441146 2.411002 3.101197 16 H 4.474434 4.468032 2.736344 2.765892 2.745033 11 12 13 14 15 11 C 0.000000 12 H 1.083678 0.000000 13 H 1.087214 1.827398 0.000000 14 C 2.878641 2.719308 3.959309 0.000000 15 H 2.716654 2.158219 3.768836 1.084477 0.000000 16 H 3.961434 3.769529 5.037916 1.087486 1.824636 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 1.292820 0.749730 0.288177 2 6 0 1.352746 -0.656463 0.295104 3 1 0 1.810908 1.294640 1.075912 4 1 0 1.934429 -1.131289 1.083785 5 6 0 -1.572581 -0.737446 0.216723 6 1 0 -2.057020 -1.277292 -0.591890 7 1 0 -1.444583 -1.296043 1.136859 8 6 0 -1.591854 0.647864 0.235819 9 1 0 -2.119743 1.189730 -0.544389 10 1 0 -1.501949 1.176772 1.178766 11 6 0 0.513337 -1.433991 -0.481458 12 1 0 0.166903 -1.095731 -1.450953 13 1 0 0.502659 -2.512817 -0.347089 14 6 0 0.389978 1.441949 -0.499607 15 1 0 0.101439 1.061380 -1.473261 16 1 0 0.300277 2.520793 -0.396287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3324952 3.4380328 2.2455365 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6698622131 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997561 -0.004521 -0.000571 0.069658 Ang= -8.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543761968 A.U. after 14 cycles NFock= 14 Conv=0.44D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001803646 -0.000801254 -0.000886420 2 6 0.000607039 -0.000634332 -0.000622431 3 1 -0.000889736 0.000711909 0.000145954 4 1 0.000358662 0.001089802 0.000667147 5 6 -0.000594502 -0.000886657 0.000123638 6 1 -0.000469678 0.000036532 -0.000469304 7 1 0.000359480 -0.000023565 0.000227880 8 6 0.001152699 0.000978288 0.000908953 9 1 -0.000325711 -0.000135848 -0.000400167 10 1 -0.000423089 -0.000091556 -0.000710313 11 6 -0.001640621 0.000152035 0.000740705 12 1 0.000018806 -0.000709504 0.000290778 13 1 0.000232626 0.000288575 -0.000566629 14 6 -0.000699211 -0.000722833 -0.000522784 15 1 0.000342971 0.000678617 0.000891747 16 1 0.000166619 0.000069792 0.000181245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001803646 RMS 0.000674249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001317795 RMS 0.000372262 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05524 -0.00158 0.00760 0.01145 0.01236 Eigenvalues --- 0.01364 0.01549 0.01991 0.02278 0.02554 Eigenvalues --- 0.03109 0.03398 0.03563 0.03720 0.04381 Eigenvalues --- 0.04437 0.04946 0.05366 0.05662 0.06003 Eigenvalues --- 0.06331 0.07240 0.07272 0.07956 0.08409 Eigenvalues --- 0.09884 0.14215 0.16541 0.21539 0.29009 Eigenvalues --- 0.29410 0.29441 0.29576 0.29750 0.29922 Eigenvalues --- 0.35866 0.39345 0.39389 0.39621 0.40609 Eigenvalues --- 0.41772 0.45289 Eigenvectors required to have negative eigenvalues: R9 R12 D20 D18 R1 1 0.60384 0.59151 -0.18977 0.16993 0.15627 R8 D6 A28 R5 D22 1 -0.12790 0.12665 -0.12174 -0.11912 -0.11633 RFO step: Lambda0=6.670355424D-06 Lambda=-1.64129773D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08119091 RMS(Int)= 0.00350755 Iteration 2 RMS(Cart)= 0.00423730 RMS(Int)= 0.00097704 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00097703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65976 0.00025 0.00000 0.01081 0.01162 2.67138 R2 2.05787 0.00004 0.00000 0.00049 0.00049 2.05836 R3 2.61500 -0.00035 0.00000 -0.01121 -0.01103 2.60397 R4 2.05783 0.00006 0.00000 0.00203 0.00203 2.05987 R5 2.61316 -0.00132 0.00000 -0.00586 -0.00515 2.60801 R6 2.05274 -0.00004 0.00000 0.00069 0.00069 2.05343 R7 2.04847 -0.00009 0.00000 -0.00160 -0.00160 2.04688 R8 2.61836 -0.00051 0.00000 -0.00052 -0.00140 2.61695 R9 4.36019 -0.00019 0.00000 -0.00166 -0.00223 4.35796 R10 2.05365 -0.00011 0.00000 -0.00272 -0.00272 2.05093 R11 2.05014 -0.00031 0.00000 -0.00276 -0.00276 2.04738 R12 4.26722 -0.00020 0.00000 -0.03195 -0.03188 4.23534 R13 2.04785 -0.00012 0.00000 0.00030 0.00030 2.04816 R14 2.05454 0.00011 0.00000 0.00028 0.00028 2.05482 R15 2.04936 -0.00002 0.00000 -0.00223 -0.00223 2.04713 R16 2.05505 0.00002 0.00000 -0.00113 -0.00113 2.05392 A1 2.06702 -0.00106 0.00000 -0.05068 -0.05017 2.01686 A2 2.12981 -0.00008 0.00000 -0.00666 -0.00808 2.12173 A3 2.06224 0.00111 0.00000 0.04757 0.04744 2.10968 A4 2.05098 0.00087 0.00000 0.01697 0.01684 2.06783 A5 2.13311 0.00032 0.00000 0.01607 0.01545 2.14856 A6 2.07808 -0.00122 0.00000 -0.03885 -0.03854 2.03954 A7 2.01355 -0.00002 0.00000 -0.00717 -0.00744 2.00611 A8 2.09548 0.00003 0.00000 -0.00699 -0.00654 2.08894 A9 1.59869 -0.00043 0.00000 -0.00591 -0.00376 1.59493 A10 2.10036 0.00002 0.00000 0.01327 0.01354 2.11389 A11 1.56533 0.00012 0.00000 -0.01275 -0.01092 1.55441 A12 1.89502 0.00023 0.00000 0.01855 0.01361 1.90863 A13 2.08907 0.00022 0.00000 0.01751 0.01758 2.10665 A14 2.09238 0.00002 0.00000 -0.00544 -0.00548 2.08690 A15 1.91229 -0.00009 0.00000 -0.01489 -0.01887 1.89342 A16 2.00553 0.00003 0.00000 -0.00013 -0.00014 2.00540 A17 1.58796 -0.00034 0.00000 -0.03753 -0.03578 1.55218 A18 1.60971 -0.00014 0.00000 0.02645 0.02831 1.63802 A19 1.78146 -0.00009 0.00000 -0.00229 -0.00399 1.77747 A20 2.11876 -0.00041 0.00000 -0.01377 -0.01392 2.10484 A21 2.08805 0.00035 0.00000 0.01704 0.01735 2.10540 A22 1.45803 -0.00011 0.00000 -0.01118 -0.01132 1.44671 A23 1.82687 0.00013 0.00000 0.00764 0.00880 1.83566 A24 2.00112 0.00006 0.00000 -0.00264 -0.00263 1.99849 A25 1.78369 0.00006 0.00000 -0.01005 -0.01184 1.77186 A26 2.10501 -0.00003 0.00000 -0.01352 -0.01451 2.09049 A27 2.08977 0.00025 0.00000 0.01895 0.01966 2.10943 A28 1.50624 -0.00074 0.00000 -0.03306 -0.03281 1.47342 A29 1.81886 -0.00013 0.00000 0.00466 0.00535 1.82421 A30 1.99488 0.00012 0.00000 0.01040 0.01019 2.00507 D1 -0.01958 0.00052 0.00000 0.05328 0.05468 0.03510 D2 2.90096 0.00027 0.00000 0.01826 0.01892 2.91987 D3 -2.92261 0.00051 0.00000 0.09455 0.09475 -2.82786 D4 -0.00208 0.00026 0.00000 0.05953 0.05899 0.05691 D5 1.02855 -0.00027 0.00000 -0.00789 -0.00861 1.01993 D6 -0.59347 0.00057 0.00000 0.04077 0.04030 -0.55317 D7 3.02483 -0.00027 0.00000 0.00006 -0.00081 3.02402 D8 -1.87511 0.00000 0.00000 0.04610 0.04674 -1.82837 D9 2.78606 0.00085 0.00000 0.09477 0.09565 2.88171 D10 0.12118 0.00000 0.00000 0.05406 0.05454 0.17572 D11 -0.99555 0.00003 0.00000 0.00138 0.00241 -0.99314 D12 0.57094 -0.00024 0.00000 -0.01624 -0.01620 0.55474 D13 -2.99940 -0.00024 0.00000 -0.01504 -0.01457 -3.01396 D14 1.92168 0.00004 0.00000 -0.02724 -0.02618 1.89550 D15 -2.79501 -0.00024 0.00000 -0.04486 -0.04480 -2.83981 D16 -0.08216 -0.00024 0.00000 -0.04366 -0.04316 -0.12533 D17 0.03312 -0.00005 0.00000 0.10285 0.10287 0.13599 D18 2.69455 0.00057 0.00000 0.13074 0.13188 2.82643 D19 -1.76324 0.00034 0.00000 0.15113 0.15183 -1.61141 D20 -2.68671 -0.00011 0.00000 0.10700 0.10587 -2.58084 D21 -0.02528 0.00051 0.00000 0.13489 0.13488 0.10960 D22 1.80012 0.00028 0.00000 0.15528 0.15483 1.95495 D23 1.83448 -0.00042 0.00000 0.10457 0.10410 1.93858 D24 -1.78728 0.00021 0.00000 0.13246 0.13311 -1.65417 D25 0.03812 -0.00003 0.00000 0.15286 0.15306 0.19118 D26 2.96525 -0.00018 0.00000 -0.14833 -0.14834 2.81691 D27 0.85704 0.00027 0.00000 -0.13222 -0.13218 0.72486 D28 -1.13000 0.00023 0.00000 -0.12679 -0.12665 -1.25665 D29 -1.30436 -0.00020 0.00000 -0.15591 -0.15604 -1.46040 D30 2.87061 0.00024 0.00000 -0.13980 -0.13988 2.73073 D31 0.88357 0.00021 0.00000 -0.13437 -0.13435 0.74923 D32 0.82633 -0.00009 0.00000 -0.14288 -0.14304 0.68329 D33 -1.28189 0.00036 0.00000 -0.12677 -0.12687 -1.40876 D34 3.01426 0.00032 0.00000 -0.12134 -0.12134 2.89292 D35 -0.90051 0.00027 0.00000 -0.13482 -0.13381 -1.03432 D36 1.20319 0.00009 0.00000 -0.15623 -0.15539 1.04780 D37 -3.08785 0.00002 0.00000 -0.15352 -0.15274 3.04259 D38 -3.03217 0.00020 0.00000 -0.13410 -0.13417 3.11685 D39 -0.92847 0.00002 0.00000 -0.15551 -0.15574 -1.08421 D40 1.06368 -0.00004 0.00000 -0.15280 -0.15310 0.91058 D41 1.24433 0.00020 0.00000 -0.13304 -0.13262 1.11171 D42 -2.93516 0.00002 0.00000 -0.15445 -0.15420 -3.08936 D43 -0.94301 -0.00005 0.00000 -0.15174 -0.15155 -1.09456 Item Value Threshold Converged? Maximum Force 0.001318 0.000015 NO RMS Force 0.000372 0.000010 NO Maximum Displacement 0.290782 0.000060 NO RMS Displacement 0.081149 0.000040 NO Predicted change in Energy=-7.800460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274530 -0.104676 0.508914 2 6 0 -0.814538 1.201470 0.536121 3 1 0 -0.908566 -0.884155 0.929447 4 1 0 -1.792029 1.350301 0.994962 5 6 0 1.604974 2.152153 1.867027 6 1 0 2.233413 2.850818 1.321409 7 1 0 0.941643 2.605638 2.593373 8 6 0 1.989855 0.826590 1.978878 9 1 0 2.968285 0.503051 1.638459 10 1 0 1.544229 0.203258 2.744831 11 6 0 -0.064364 2.332600 0.286205 12 1 0 0.770786 2.299393 -0.403813 13 1 0 -0.489281 3.322726 0.432683 14 6 0 1.068163 -0.325742 0.291932 15 1 0 1.630082 0.352666 -0.338573 16 1 0 1.490424 -1.323318 0.380622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413636 0.000000 3 H 1.089238 2.124472 0.000000 4 H 2.157778 1.090035 2.403663 0.000000 5 C 3.235781 2.920470 4.051679 3.597651 0.000000 6 H 3.960412 3.553453 4.896497 4.308399 1.086631 7 H 3.629028 3.047646 4.286091 3.406428 1.083160 8 C 2.855782 3.175957 3.525450 3.942716 1.384833 9 H 3.487270 4.001585 4.178159 4.877757 2.151836 10 H 2.898626 3.382101 3.239489 3.938066 2.138322 11 C 2.456436 1.380098 3.387322 2.109994 2.306133 12 H 2.775842 2.145265 3.838331 3.070076 2.423688 13 H 3.434969 2.148539 4.256809 2.429768 2.795262 14 C 1.377960 2.436507 2.150745 3.388815 2.984804 15 H 2.134231 2.731616 3.095535 3.805843 2.846657 16 H 2.148630 3.422219 2.499845 4.277868 3.781722 6 7 8 9 10 6 H 0.000000 7 H 1.829392 0.000000 8 C 2.142215 2.154382 0.000000 9 H 2.480437 3.072459 1.085305 0.000000 10 H 3.083938 2.481426 1.083424 1.828078 0.000000 11 C 2.572932 2.531724 3.058272 3.791148 3.628568 12 H 2.328033 3.017632 3.054913 3.496673 3.860823 13 H 2.902688 2.688930 3.842855 4.621605 4.383181 14 C 3.536688 3.729025 2.241243 2.471942 2.554054 15 H 3.059462 3.761135 2.392618 2.392082 3.088215 16 H 4.342870 4.542480 2.725061 2.664930 2.814750 11 12 13 14 15 11 C 0.000000 12 H 1.083837 0.000000 13 H 1.087364 1.826118 0.000000 14 C 2.889538 2.732000 3.969479 0.000000 15 H 2.679857 2.128941 3.729316 1.083295 0.000000 16 H 3.973917 3.775877 5.050512 1.086889 1.829117 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 1.284702 0.781479 0.256617 2 6 0 1.344932 -0.629745 0.313048 3 1 0 1.811246 1.306497 1.052573 4 1 0 1.871771 -1.094569 1.146447 5 6 0 -1.569361 -0.740028 0.158518 6 1 0 -2.005754 -1.189800 -0.729194 7 1 0 -1.519495 -1.390883 1.022889 8 6 0 -1.567142 0.637664 0.298949 9 1 0 -2.105060 1.267057 -0.402761 10 1 0 -1.412095 1.075061 1.277955 11 6 0 0.538759 -1.449702 -0.450122 12 1 0 0.211876 -1.139459 -1.435819 13 1 0 0.533925 -2.525374 -0.291167 14 6 0 0.358117 1.433134 -0.527960 15 1 0 0.024450 0.981137 -1.454185 16 1 0 0.249094 2.513523 -0.481048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3197798 3.4836705 2.2642227 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2022304035 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.34D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000957 -0.000254 -0.003961 Ang= 0.47 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542622341 A.U. after 15 cycles NFock= 15 Conv=0.63D-09 -V/T= 2.0102 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 -0.008539177 0.006849891 0.004232709 2 6 -0.000192115 0.002613006 0.000246536 3 1 0.003131529 -0.003135853 -0.001477382 4 1 -0.000755724 -0.003095771 -0.001334431 5 6 0.003018819 0.000443465 0.000487780 6 1 0.000979120 0.000345683 0.001333062 7 1 -0.001553958 -0.001210047 -0.000132601 8 6 -0.000296036 0.002190700 0.001306080 9 1 0.000162445 0.000447093 -0.001418625 10 1 0.000498468 -0.000443164 0.001464899 11 6 0.002239673 -0.002506754 -0.002105530 12 1 -0.000024627 0.000288436 -0.000630362 13 1 -0.000096422 -0.000570675 0.000702126 14 6 0.001166829 -0.000439013 -0.001347379 15 1 0.000525001 -0.001535428 -0.001543107 16 1 -0.000263827 -0.000241568 0.000216224 ------------------------------------------------------------------- Cartesian Forces: Max 0.008539177 RMS 0.002197352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004381267 RMS 0.001164420 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04934 0.00140 0.00651 0.00946 0.01222 Eigenvalues --- 0.01297 0.01623 0.01978 0.02294 0.02476 Eigenvalues --- 0.03122 0.03399 0.03553 0.03739 0.04202 Eigenvalues --- 0.04463 0.05346 0.05462 0.05675 0.05943 Eigenvalues --- 0.06280 0.07250 0.07294 0.07951 0.08397 Eigenvalues --- 0.10573 0.14215 0.16541 0.21523 0.29009 Eigenvalues --- 0.29409 0.29441 0.29572 0.29754 0.29957 Eigenvalues --- 0.35984 0.39356 0.39407 0.39637 0.40631 Eigenvalues --- 0.42074 0.45938 Eigenvectors required to have negative eigenvalues: R9 R12 D20 D18 R1 1 0.58287 0.57888 -0.19642 0.18555 0.17628 D6 A28 D9 R8 D22 1 0.14589 -0.13546 0.13157 -0.12724 -0.12481 RFO step: Lambda0=1.160900155D-05 Lambda=-1.84228207D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04627644 RMS(Int)= 0.00113994 Iteration 2 RMS(Cart)= 0.00135669 RMS(Int)= 0.00033299 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00033299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67138 -0.00337 0.00000 -0.01611 -0.01585 2.65554 R2 2.05836 -0.00015 0.00000 -0.00059 -0.00059 2.05777 R3 2.60397 0.00286 0.00000 0.01171 0.01177 2.61574 R4 2.05987 -0.00031 0.00000 -0.00157 -0.00157 2.05830 R5 2.60801 0.00058 0.00000 0.00329 0.00352 2.61153 R6 2.05343 0.00012 0.00000 -0.00013 -0.00013 2.05330 R7 2.04688 0.00036 0.00000 0.00156 0.00156 2.04844 R8 2.61695 -0.00143 0.00000 0.00317 0.00289 2.61985 R9 4.35796 0.00222 0.00000 -0.01878 -0.01903 4.33893 R10 2.05093 0.00046 0.00000 0.00169 0.00169 2.05262 R11 2.04738 0.00109 0.00000 0.00228 0.00228 2.04966 R12 4.23534 0.00206 0.00000 0.02582 0.02591 4.26125 R13 2.04816 0.00037 0.00000 -0.00015 -0.00015 2.04800 R14 2.05482 -0.00039 0.00000 -0.00023 -0.00023 2.05459 R15 2.04713 0.00021 0.00000 0.00117 0.00117 2.04830 R16 2.05392 0.00014 0.00000 0.00086 0.00086 2.05478 A1 2.01686 0.00438 0.00000 0.04341 0.04353 2.06039 A2 2.12173 -0.00007 0.00000 0.00634 0.00596 2.12769 A3 2.10968 -0.00415 0.00000 -0.04150 -0.04173 2.06795 A4 2.06783 -0.00217 0.00000 -0.01448 -0.01459 2.05323 A5 2.14856 -0.00161 0.00000 -0.01243 -0.01251 2.13605 A6 2.03954 0.00380 0.00000 0.03051 0.03058 2.07012 A7 2.00611 0.00035 0.00000 0.00514 0.00500 2.01112 A8 2.08894 -0.00020 0.00000 0.00274 0.00285 2.09178 A9 1.59493 0.00105 0.00000 0.00574 0.00645 1.60139 A10 2.11389 -0.00016 0.00000 -0.01225 -0.01214 2.10176 A11 1.55441 0.00003 0.00000 0.01064 0.01124 1.56565 A12 1.90863 -0.00092 0.00000 -0.00409 -0.00568 1.90295 A13 2.10665 -0.00041 0.00000 -0.01059 -0.01055 2.09610 A14 2.08690 0.00018 0.00000 -0.00005 -0.00004 2.08686 A15 1.89342 -0.00041 0.00000 0.00966 0.00846 1.90187 A16 2.00540 0.00020 0.00000 0.00496 0.00493 2.01033 A17 1.55218 0.00017 0.00000 0.01673 0.01725 1.56943 A18 1.63802 0.00034 0.00000 -0.01274 -0.01215 1.62587 A19 1.77747 0.00185 0.00000 0.00968 0.00920 1.78668 A20 2.10484 0.00088 0.00000 0.00533 0.00522 2.11006 A21 2.10540 -0.00127 0.00000 -0.01093 -0.01086 2.09454 A22 1.44671 -0.00032 0.00000 0.01113 0.01097 1.45769 A23 1.83566 -0.00088 0.00000 -0.00657 -0.00613 1.82954 A24 1.99849 0.00019 0.00000 0.00071 0.00072 1.99921 A25 1.77186 0.00065 0.00000 0.00706 0.00651 1.77837 A26 2.09049 0.00050 0.00000 0.01182 0.01155 2.10205 A27 2.10943 -0.00057 0.00000 -0.01147 -0.01127 2.09815 A28 1.47342 0.00056 0.00000 0.01534 0.01543 1.48885 A29 1.82421 -0.00003 0.00000 0.00057 0.00075 1.82497 A30 2.00507 -0.00038 0.00000 -0.00891 -0.00899 1.99608 D1 0.03510 -0.00121 0.00000 -0.02705 -0.02628 0.00882 D2 2.91987 -0.00056 0.00000 -0.00600 -0.00550 2.91437 D3 -2.82786 -0.00122 0.00000 -0.05271 -0.05276 -2.88062 D4 0.05691 -0.00057 0.00000 -0.03166 -0.03199 0.02493 D5 1.01993 0.00048 0.00000 0.00122 0.00092 1.02085 D6 -0.55317 -0.00065 0.00000 -0.02320 -0.02351 -0.57668 D7 3.02402 0.00064 0.00000 0.00151 0.00108 3.02510 D8 -1.82837 -0.00091 0.00000 -0.03963 -0.03917 -1.86754 D9 2.88171 -0.00204 0.00000 -0.06405 -0.06359 2.81812 D10 0.17572 -0.00075 0.00000 -0.03934 -0.03901 0.13671 D11 -0.99314 -0.00012 0.00000 -0.00593 -0.00554 -0.99868 D12 0.55474 0.00077 0.00000 0.01392 0.01396 0.56870 D13 -3.01396 0.00027 0.00000 0.00076 0.00095 -3.01302 D14 1.89550 -0.00028 0.00000 0.00877 0.00919 1.90469 D15 -2.83981 0.00061 0.00000 0.02861 0.02869 -2.81112 D16 -0.12533 0.00011 0.00000 0.01546 0.01568 -0.10965 D17 0.13599 -0.00076 0.00000 -0.06927 -0.06925 0.06674 D18 2.82643 -0.00075 0.00000 -0.08236 -0.08200 2.74443 D19 -1.61141 -0.00051 0.00000 -0.09179 -0.09153 -1.70294 D20 -2.58084 -0.00081 0.00000 -0.05865 -0.05902 -2.63986 D21 0.10960 -0.00081 0.00000 -0.07174 -0.07177 0.03783 D22 1.95495 -0.00057 0.00000 -0.08118 -0.08130 1.87365 D23 1.93858 -0.00015 0.00000 -0.06345 -0.06357 1.87501 D24 -1.65417 -0.00015 0.00000 -0.07654 -0.07631 -1.73048 D25 0.19118 0.00010 0.00000 -0.08597 -0.08585 0.10534 D26 2.81691 0.00083 0.00000 0.08729 0.08732 2.90423 D27 0.72486 0.00003 0.00000 0.08017 0.08015 0.80500 D28 -1.25665 -0.00011 0.00000 0.07663 0.07668 -1.17997 D29 -1.46040 0.00118 0.00000 0.09260 0.09262 -1.36778 D30 2.73073 0.00037 0.00000 0.08548 0.08544 2.81617 D31 0.74923 0.00024 0.00000 0.08194 0.08198 0.83120 D32 0.68329 0.00083 0.00000 0.08286 0.08289 0.76618 D33 -1.40876 0.00002 0.00000 0.07574 0.07571 -1.33304 D34 2.89292 -0.00012 0.00000 0.07220 0.07225 2.96517 D35 -1.03432 -0.00038 0.00000 0.07651 0.07677 -0.95755 D36 1.04780 0.00023 0.00000 0.09134 0.09155 1.13935 D37 3.04259 -0.00003 0.00000 0.08583 0.08604 3.12863 D38 3.11685 0.00007 0.00000 0.07963 0.07961 -3.08672 D39 -1.08421 0.00068 0.00000 0.09446 0.09440 -0.98982 D40 0.91058 0.00042 0.00000 0.08894 0.08888 0.99947 D41 1.11171 -0.00014 0.00000 0.07370 0.07380 1.18551 D42 -3.08936 0.00046 0.00000 0.08852 0.08859 -3.00077 D43 -1.09456 0.00020 0.00000 0.08301 0.08307 -1.01149 Item Value Threshold Converged? Maximum Force 0.004381 0.000015 NO RMS Force 0.001164 0.000010 NO Maximum Displacement 0.163246 0.000060 NO RMS Displacement 0.046272 0.000040 NO Predicted change in Energy=-1.099877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297969 -0.087203 0.526902 2 6 0 -0.821025 1.217073 0.528871 3 1 0 -0.912748 -0.886095 0.938696 4 1 0 -1.814327 1.362535 0.951432 5 6 0 1.587571 2.157527 1.890971 6 1 0 2.202925 2.904250 1.396647 7 1 0 0.891860 2.545298 2.626257 8 6 0 2.019999 0.842084 1.958941 9 1 0 2.998750 0.569898 1.574510 10 1 0 1.630615 0.190015 2.733289 11 6 0 -0.038803 2.328673 0.279289 12 1 0 0.802831 2.275458 -0.401407 13 1 0 -0.453698 3.325428 0.407502 14 6 0 1.044902 -0.336586 0.302216 15 1 0 1.617067 0.297674 -0.365025 16 1 0 1.440598 -1.343256 0.413385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405250 0.000000 3 H 1.088924 2.144688 0.000000 4 H 2.140398 1.089203 2.422673 0.000000 5 C 3.233382 2.922517 4.052413 3.617687 0.000000 6 H 3.994961 3.569857 4.927865 4.325900 1.086560 7 H 3.571140 3.016153 4.228348 3.395204 1.083986 8 C 2.878765 3.202676 3.553661 3.998499 1.386363 9 H 3.521026 4.012839 4.221846 4.917540 2.147588 10 H 2.943540 3.453237 3.293519 4.051844 2.140667 11 C 2.442321 1.381961 3.396075 2.130184 2.296063 12 H 2.766891 2.150001 3.838555 3.084334 2.425845 13 H 3.418268 2.143553 4.269639 2.449514 2.780549 14 C 1.384189 2.438630 2.130601 3.388758 3.006532 15 H 2.147330 2.754749 3.082363 3.826415 2.923943 16 H 2.147830 3.418123 2.454217 4.266771 3.802675 6 7 8 9 10 6 H 0.000000 7 H 1.832942 0.000000 8 C 2.145265 2.149173 0.000000 9 H 2.472684 3.073655 1.086198 0.000000 10 H 3.079159 2.470744 1.084633 1.832723 0.000000 11 C 2.570044 2.534032 3.044641 3.741338 3.658269 12 H 2.364031 3.040968 3.017831 3.411047 3.854948 13 H 2.865911 2.709613 3.833162 4.568834 4.425433 14 C 3.611345 3.705380 2.254954 2.501593 2.555481 15 H 3.200150 3.811234 2.420652 2.396863 3.100213 16 H 4.425975 4.507634 2.738642 2.726941 2.787289 11 12 13 14 15 11 C 0.000000 12 H 1.083756 0.000000 13 H 1.087243 1.826372 0.000000 14 C 2.877247 2.715964 3.958186 0.000000 15 H 2.698519 2.139144 3.748621 1.083914 0.000000 16 H 3.961019 3.763738 5.038353 1.087344 1.824750 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 1.303784 0.740626 0.274829 2 6 0 1.340182 -0.663859 0.303506 3 1 0 1.835101 1.282697 1.055609 4 1 0 1.893022 -1.138602 1.113045 5 6 0 -1.579550 -0.720120 0.189047 6 1 0 -2.054513 -1.213239 -0.654669 7 1 0 -1.497250 -1.319858 1.088251 8 6 0 -1.573949 0.664120 0.265517 9 1 0 -2.096355 1.253111 -0.482819 10 1 0 -1.451015 1.146428 1.229205 11 6 0 0.498539 -1.442056 -0.468415 12 1 0 0.170780 -1.106688 -1.445466 13 1 0 0.475265 -2.520157 -0.329659 14 6 0 0.398595 1.433144 -0.510685 15 1 0 0.078741 1.030388 -1.464807 16 1 0 0.320612 2.514792 -0.431485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3382107 3.4556246 2.2550755 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9621118625 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.30D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.001236 -0.000039 0.009369 Ang= -1.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543691459 A.U. after 14 cycles NFock= 14 Conv=0.57D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001922616 -0.001844659 0.000615834 2 6 -0.001201331 0.001415841 0.000171789 3 1 -0.000342015 0.000059126 -0.000174411 4 1 -0.000166176 0.000274447 -0.000367606 5 6 0.000381835 -0.000339217 0.000284059 6 1 -0.000054362 0.000132329 0.000302428 7 1 -0.000199331 -0.000390670 -0.000124481 8 6 -0.000143181 0.001170917 0.000325971 9 1 -0.000186251 0.000019224 -0.000390038 10 1 0.000380395 -0.000382963 -0.000182882 11 6 0.000230591 -0.000005578 -0.000175505 12 1 -0.000121551 -0.000251931 -0.000206570 13 1 0.000172008 0.000005549 0.000110590 14 6 -0.000618390 0.000310953 -0.000331406 15 1 0.000189834 -0.000115765 -0.000189125 16 1 -0.000244691 -0.000057604 0.000331352 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922616 RMS 0.000561059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001713077 RMS 0.000258453 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04781 0.00064 0.00777 0.01081 0.01181 Eigenvalues --- 0.01344 0.01661 0.01965 0.02359 0.02505 Eigenvalues --- 0.03120 0.03409 0.03542 0.03745 0.04216 Eigenvalues --- 0.04447 0.05369 0.05474 0.05701 0.05981 Eigenvalues --- 0.06270 0.07276 0.07303 0.07927 0.08442 Eigenvalues --- 0.10604 0.14271 0.16544 0.21694 0.29009 Eigenvalues --- 0.29410 0.29441 0.29575 0.29755 0.29974 Eigenvalues --- 0.36123 0.39360 0.39423 0.39638 0.40665 Eigenvalues --- 0.42193 0.45998 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D18 R1 1 0.60066 0.56436 -0.19458 0.18128 0.16765 D6 A28 D9 D22 D12 1 0.14761 -0.13833 0.13318 -0.12537 -0.12401 RFO step: Lambda0=9.170819056D-06 Lambda=-7.06136758D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08179601 RMS(Int)= 0.00348925 Iteration 2 RMS(Cart)= 0.00431330 RMS(Int)= 0.00102541 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.00102541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65554 0.00171 0.00000 0.02130 0.02220 2.67773 R2 2.05777 0.00008 0.00000 0.00044 0.00044 2.05821 R3 2.61574 -0.00059 0.00000 -0.00505 -0.00442 2.61132 R4 2.05830 0.00005 0.00000 0.00029 0.00029 2.05859 R5 2.61153 0.00002 0.00000 0.00276 0.00306 2.61459 R6 2.05330 -0.00008 0.00000 -0.00125 -0.00125 2.05205 R7 2.04844 -0.00010 0.00000 0.00057 0.00057 2.04900 R8 2.61985 -0.00060 0.00000 -0.01000 -0.01090 2.60895 R9 4.33893 0.00024 0.00000 -0.07892 -0.07923 4.25970 R10 2.05262 -0.00003 0.00000 -0.00002 -0.00002 2.05260 R11 2.04966 -0.00004 0.00000 -0.00191 -0.00191 2.04775 R12 4.26125 0.00012 0.00000 0.00542 0.00515 4.26639 R13 2.04800 0.00005 0.00000 0.00050 0.00050 2.04850 R14 2.05459 -0.00005 0.00000 0.00036 0.00036 2.05495 R15 2.04830 0.00015 0.00000 0.00194 0.00194 2.05024 R16 2.05478 0.00000 0.00000 -0.00002 -0.00002 2.05476 A1 2.06039 -0.00024 0.00000 -0.02303 -0.02284 2.03755 A2 2.12769 -0.00013 0.00000 -0.00276 -0.00370 2.12400 A3 2.06795 0.00041 0.00000 0.03089 0.03129 2.09924 A4 2.05323 0.00045 0.00000 0.02773 0.02825 2.08148 A5 2.13605 -0.00035 0.00000 -0.01910 -0.02034 2.11571 A6 2.07012 -0.00011 0.00000 -0.00976 -0.00915 2.06097 A7 2.01112 0.00004 0.00000 0.00861 0.00833 2.01945 A8 2.09178 -0.00005 0.00000 -0.00121 -0.00085 2.09094 A9 1.60139 0.00001 0.00000 -0.01715 -0.01535 1.58603 A10 2.10176 0.00002 0.00000 -0.01764 -0.01763 2.08413 A11 1.56565 0.00003 0.00000 0.06168 0.06397 1.62962 A12 1.90295 -0.00005 0.00000 -0.01638 -0.02134 1.88161 A13 2.09610 -0.00008 0.00000 0.00543 0.00537 2.10146 A14 2.08686 0.00028 0.00000 0.02867 0.02899 2.11585 A15 1.90187 0.00027 0.00000 0.03048 0.02554 1.92741 A16 2.01033 -0.00012 0.00000 -0.02128 -0.02170 1.98863 A17 1.56943 -0.00014 0.00000 0.01597 0.01771 1.58715 A18 1.62587 -0.00035 0.00000 -0.08237 -0.08012 1.54574 A19 1.78668 0.00011 0.00000 0.00988 0.00791 1.79458 A20 2.11006 0.00006 0.00000 -0.00042 -0.00108 2.10898 A21 2.09454 -0.00013 0.00000 -0.00026 0.00050 2.09504 A22 1.45769 -0.00001 0.00000 0.02102 0.02138 1.47906 A23 1.82954 -0.00005 0.00000 -0.01619 -0.01512 1.81441 A24 1.99921 0.00006 0.00000 -0.00544 -0.00545 1.99376 A25 1.77837 0.00006 0.00000 0.00561 0.00379 1.78216 A26 2.10205 0.00008 0.00000 0.00107 0.00074 2.10279 A27 2.09815 -0.00014 0.00000 -0.01055 -0.01002 2.08814 A28 1.48885 0.00003 0.00000 0.01511 0.01533 1.50418 A29 1.82497 -0.00005 0.00000 -0.00814 -0.00709 1.81788 A30 1.99608 0.00005 0.00000 0.00497 0.00491 2.00099 D1 0.00882 0.00004 0.00000 -0.02921 -0.02938 -0.02056 D2 2.91437 -0.00004 0.00000 -0.03573 -0.03640 2.87797 D3 -2.88062 -0.00018 0.00000 -0.05675 -0.05616 -2.93677 D4 0.02493 -0.00026 0.00000 -0.06327 -0.06318 -0.03825 D5 1.02085 0.00004 0.00000 -0.00076 -0.00154 1.01931 D6 -0.57668 -0.00005 0.00000 -0.02219 -0.02212 -0.59880 D7 3.02510 -0.00005 0.00000 -0.01218 -0.01266 3.01245 D8 -1.86754 -0.00009 0.00000 -0.02091 -0.02155 -1.88908 D9 2.81812 -0.00018 0.00000 -0.04233 -0.04213 2.77599 D10 0.13671 -0.00017 0.00000 -0.03233 -0.03266 0.10405 D11 -0.99868 0.00014 0.00000 -0.00843 -0.00764 -1.00632 D12 0.56870 0.00021 0.00000 0.02230 0.02224 0.59094 D13 -3.01302 0.00019 0.00000 0.00485 0.00536 -3.00765 D14 1.90469 0.00014 0.00000 -0.01019 -0.00972 1.89497 D15 -2.81112 0.00021 0.00000 0.02054 0.02017 -2.79096 D16 -0.10965 0.00019 0.00000 0.00308 0.00329 -0.10636 D17 0.06674 -0.00017 0.00000 -0.08277 -0.08275 -0.01602 D18 2.74443 -0.00001 0.00000 -0.05714 -0.05590 2.68853 D19 -1.70294 -0.00012 0.00000 -0.12536 -0.12505 -1.82799 D20 -2.63986 -0.00020 0.00000 -0.05798 -0.05920 -2.69907 D21 0.03783 -0.00004 0.00000 -0.03234 -0.03235 0.00548 D22 1.87365 -0.00016 0.00000 -0.10057 -0.10150 1.77215 D23 1.87501 -0.00022 0.00000 -0.11593 -0.11640 1.75861 D24 -1.73048 -0.00006 0.00000 -0.09029 -0.08954 -1.82003 D25 0.10534 -0.00018 0.00000 -0.15851 -0.15870 -0.05336 D26 2.90423 0.00023 0.00000 0.14089 0.14071 3.04494 D27 0.80500 0.00017 0.00000 0.13742 0.13747 0.94247 D28 -1.17997 0.00011 0.00000 0.13790 0.13807 -1.04189 D29 -1.36778 0.00027 0.00000 0.15129 0.15087 -1.21691 D30 2.81617 0.00021 0.00000 0.14782 0.14763 2.96381 D31 0.83120 0.00015 0.00000 0.14830 0.14824 0.97944 D32 0.76618 0.00030 0.00000 0.15376 0.15293 0.91911 D33 -1.33304 0.00024 0.00000 0.15028 0.14969 -1.18336 D34 2.96517 0.00018 0.00000 0.15076 0.15029 3.11546 D35 -0.95755 -0.00008 0.00000 0.13186 0.13256 -0.82499 D36 1.13935 0.00001 0.00000 0.13607 0.13657 1.27592 D37 3.12863 0.00007 0.00000 0.14474 0.14519 -3.00936 D38 -3.08672 0.00001 0.00000 0.11305 0.11304 -2.97368 D39 -0.98982 0.00010 0.00000 0.11725 0.11705 -0.87276 D40 0.99947 0.00016 0.00000 0.12592 0.12568 1.12514 D41 1.18551 0.00015 0.00000 0.13541 0.13562 1.32113 D42 -3.00077 0.00024 0.00000 0.13962 0.13963 -2.86114 D43 -1.01149 0.00030 0.00000 0.14829 0.14826 -0.86323 Item Value Threshold Converged? Maximum Force 0.001713 0.000015 NO RMS Force 0.000258 0.000010 NO Maximum Displacement 0.230746 0.000060 NO RMS Displacement 0.081851 0.000040 NO Predicted change in Energy=-5.125222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307004 -0.088723 0.559509 2 6 0 -0.817663 1.232232 0.512831 3 1 0 -0.952876 -0.848682 0.997201 4 1 0 -1.820723 1.428938 0.889498 5 6 0 1.530217 2.158785 1.930101 6 1 0 2.100139 2.980697 1.507230 7 1 0 0.814012 2.429116 2.697985 8 6 0 2.050526 0.880175 1.908178 9 1 0 3.019981 0.688831 1.457237 10 1 0 1.752720 0.139790 2.641241 11 6 0 0.011259 2.313474 0.271797 12 1 0 0.867697 2.221208 -0.386305 13 1 0 -0.374498 3.326083 0.363049 14 6 0 1.027202 -0.360115 0.323375 15 1 0 1.589240 0.226478 -0.395734 16 1 0 1.408315 -1.365514 0.485285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416995 0.000000 3 H 1.089157 2.140818 0.000000 4 H 2.168764 1.089358 2.439737 0.000000 5 C 3.210171 2.894770 4.010101 3.583898 0.000000 6 H 4.014207 3.543943 4.923939 4.261773 1.085897 7 H 3.488449 2.978220 4.093718 3.348553 1.084285 8 C 2.883681 3.208963 3.583190 4.040472 1.380596 9 H 3.532610 3.989323 4.284760 4.929757 2.145638 10 H 2.937395 3.511471 3.316654 4.183300 2.152108 11 C 2.440209 1.383580 3.384523 2.126056 2.254138 12 H 2.758671 2.151036 3.827897 3.079442 2.410097 13 H 3.421119 2.145470 4.262081 2.442923 2.728768 14 C 1.381852 2.444378 2.147893 3.410554 3.029760 15 H 2.146528 2.762284 3.091697 3.837392 3.024368 16 H 2.139631 3.421114 2.470707 4.289410 3.810910 6 7 8 9 10 6 H 0.000000 7 H 1.837461 0.000000 8 C 2.139022 2.133537 0.000000 9 H 2.470073 3.071539 1.086188 0.000000 10 H 3.078545 2.474957 1.083623 1.819138 0.000000 11 C 2.516923 2.558158 2.981728 3.618998 3.656755 12 H 2.383529 3.091755 2.908970 3.221669 3.779100 13 H 2.748139 2.769301 3.775001 4.435632 4.457317 14 C 3.703205 3.669337 2.257678 2.521329 2.479674 15 H 3.386445 3.876041 2.438876 2.386271 3.042607 16 H 4.518024 4.432658 2.734992 2.786125 2.651924 11 12 13 14 15 11 C 0.000000 12 H 1.084019 0.000000 13 H 1.087433 1.823548 0.000000 14 C 2.860573 2.681848 3.943905 0.000000 15 H 2.700218 2.121240 3.746941 1.084941 0.000000 16 H 3.941103 3.730484 5.020403 1.087332 1.828488 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 1.335862 0.669059 0.302309 2 6 0 1.305425 -0.747374 0.276473 3 1 0 1.897106 1.132523 1.112536 4 1 0 1.848070 -1.305596 1.038461 5 6 0 -1.587799 -0.655700 0.253115 6 1 0 -2.117542 -1.205202 -0.519278 7 1 0 -1.493015 -1.160172 1.208206 8 6 0 -1.545754 0.723510 0.207734 9 1 0 -2.026694 1.261748 -0.603932 10 1 0 -1.414710 1.311534 1.108452 11 6 0 0.389186 -1.430923 -0.502988 12 1 0 0.066412 -1.033432 -1.458454 13 1 0 0.298312 -2.510991 -0.415205 14 6 0 0.486084 1.427913 -0.479697 15 1 0 0.191456 1.084107 -1.465642 16 1 0 0.452578 2.506575 -0.346817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3566559 3.4831679 2.2721022 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3889798922 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999654 -0.003702 -0.001697 0.025983 Ang= -3.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543328136 A.U. after 15 cycles NFock= 15 Conv=0.78D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008378360 0.009968951 -0.001319995 2 6 0.004699352 -0.005324497 -0.000034167 3 1 0.002123908 -0.001733225 -0.000160282 4 1 0.000443736 -0.002309946 0.000782200 5 6 -0.002727037 0.002728155 -0.000761313 6 1 -0.000189875 0.000534768 0.000469780 7 1 -0.000513078 0.001265271 -0.000730041 8 6 0.004215808 -0.009164122 -0.000465398 9 1 0.000516274 0.001154192 -0.000560612 10 1 -0.000486383 0.001963394 0.002131151 11 6 0.000521660 0.002260109 0.000249078 12 1 -0.000114186 -0.000090040 -0.000017311 13 1 -0.000487819 -0.000000140 -0.000523017 14 6 -0.000197028 -0.001363514 0.000377447 15 1 0.000037795 0.000046680 0.000911123 16 1 0.000535234 0.000063962 -0.000348645 ------------------------------------------------------------------- Cartesian Forces: Max 0.009968951 RMS 0.002797385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007400982 RMS 0.001365943 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 17 18 19 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 --- -0.05056 0.00116 0.00766 0.01097 0.01209 Eigenvalues --- 0.01338 0.01525 0.02051 0.02443 0.02918 Eigenvalues --- 0.03102 0.03398 0.03704 0.03886 0.04276 Eigenvalues --- 0.04494 0.05278 0.05441 0.05705 0.05991 Eigenvalues --- 0.06259 0.07299 0.07383 0.07994 0.08518 Eigenvalues --- 0.10964 0.14625 0.16545 0.22849 0.29010 Eigenvalues --- 0.29416 0.29443 0.29576 0.29758 0.29986 Eigenvalues --- 0.36188 0.39365 0.39455 0.39650 0.40750 Eigenvalues --- 0.42508 0.46186 Eigenvectors required to have negative eigenvalues: R9 R12 D20 D18 R1 1 0.60614 0.51753 -0.21570 0.19565 0.18155 D12 R8 D6 A28 A22 1 -0.15217 -0.14459 0.14054 -0.12915 -0.12614 RFO step: Lambda0=1.730644346D-04 Lambda=-1.38925200D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02565721 RMS(Int)= 0.00047804 Iteration 2 RMS(Cart)= 0.00045183 RMS(Int)= 0.00017027 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67773 -0.00740 0.00000 -0.01843 -0.01854 2.65919 R2 2.05821 -0.00011 0.00000 -0.00034 -0.00034 2.05787 R3 2.61132 0.00168 0.00000 0.00047 0.00044 2.61177 R4 2.05859 -0.00056 0.00000 -0.00101 -0.00101 2.05757 R5 2.61459 0.00103 0.00000 -0.00417 -0.00425 2.61033 R6 2.05205 0.00012 0.00000 0.00102 0.00102 2.05307 R7 2.04900 0.00014 0.00000 0.00057 0.00057 2.04957 R8 2.60895 0.00594 0.00000 0.00997 0.01007 2.61902 R9 4.25970 -0.00044 0.00000 0.01823 0.01819 4.27789 R10 2.05260 0.00049 0.00000 0.00047 0.00047 2.05307 R11 2.04775 0.00023 0.00000 0.00077 0.00077 2.04852 R12 4.26639 0.00035 0.00000 0.07910 0.07921 4.34561 R13 2.04850 -0.00007 0.00000 0.00074 0.00074 2.04924 R14 2.05495 0.00013 0.00000 -0.00024 -0.00024 2.05471 R15 2.05024 -0.00056 0.00000 -0.00279 -0.00279 2.04745 R16 2.05476 0.00008 0.00000 -0.00058 -0.00058 2.05418 A1 2.03755 0.00248 0.00000 0.02827 0.02840 2.06595 A2 2.12400 0.00083 0.00000 0.00529 0.00507 2.12906 A3 2.09924 -0.00334 0.00000 -0.03378 -0.03370 2.06554 A4 2.08148 -0.00300 0.00000 -0.02819 -0.02814 2.05334 A5 2.11571 0.00144 0.00000 0.01322 0.01293 2.12864 A6 2.06097 0.00167 0.00000 0.01766 0.01782 2.07878 A7 2.01945 -0.00060 0.00000 -0.01404 -0.01440 2.00505 A8 2.09094 0.00052 0.00000 0.00747 0.00754 2.09847 A9 1.58603 -0.00063 0.00000 -0.01434 -0.01464 1.57140 A10 2.08413 0.00013 0.00000 0.01012 0.01031 2.09443 A11 1.62962 -0.00092 0.00000 -0.02915 -0.02929 1.60033 A12 1.88161 0.00125 0.00000 0.03096 0.03103 1.91264 A13 2.10146 0.00014 0.00000 -0.00592 -0.00579 2.09567 A14 2.11585 -0.00145 0.00000 -0.02439 -0.02414 2.09170 A15 1.92741 -0.00297 0.00000 -0.03661 -0.03651 1.89091 A16 1.98863 0.00107 0.00000 0.02630 0.02576 2.01439 A17 1.58715 0.00150 0.00000 0.02058 0.02033 1.60748 A18 1.54574 0.00254 0.00000 0.03482 0.03428 1.58003 A19 1.79458 -0.00073 0.00000 -0.01289 -0.01286 1.78173 A20 2.10898 -0.00070 0.00000 -0.00758 -0.00755 2.10143 A21 2.09504 0.00054 0.00000 0.00288 0.00288 2.09792 A22 1.47906 0.00060 0.00000 0.01877 0.01869 1.49775 A23 1.81441 0.00040 0.00000 0.00064 0.00068 1.81509 A24 1.99376 0.00001 0.00000 0.00229 0.00225 1.99602 A25 1.78216 0.00089 0.00000 0.00690 0.00674 1.78889 A26 2.10279 -0.00018 0.00000 0.00025 0.00006 2.10285 A27 2.08814 0.00036 0.00000 0.01019 0.01007 2.09821 A28 1.50418 -0.00062 0.00000 -0.04488 -0.04479 1.45939 A29 1.81788 -0.00056 0.00000 0.00666 0.00653 1.82440 A30 2.00099 -0.00012 0.00000 0.00202 0.00188 2.00287 D1 -0.02056 -0.00014 0.00000 0.01837 0.01858 -0.00198 D2 2.87797 0.00066 0.00000 0.03354 0.03354 2.91151 D3 -2.93677 0.00040 0.00000 0.02378 0.02402 -2.91275 D4 -0.03825 0.00120 0.00000 0.03895 0.03898 0.00074 D5 1.01931 0.00026 0.00000 -0.01823 -0.01816 1.00115 D6 -0.59880 0.00050 0.00000 0.03078 0.03083 -0.56797 D7 3.01245 0.00038 0.00000 0.00007 0.00009 3.01254 D8 -1.88908 0.00006 0.00000 -0.02069 -0.02059 -1.90968 D9 2.77599 0.00031 0.00000 0.02832 0.02840 2.80439 D10 0.10405 0.00018 0.00000 -0.00239 -0.00234 0.10172 D11 -1.00632 -0.00043 0.00000 -0.01984 -0.01983 -1.02615 D12 0.59094 -0.00033 0.00000 -0.00712 -0.00717 0.58376 D13 -3.00765 -0.00068 0.00000 -0.01259 -0.01266 -3.02031 D14 1.89497 -0.00027 0.00000 -0.01103 -0.01084 1.88413 D15 -2.79096 -0.00017 0.00000 0.00169 0.00181 -2.78915 D16 -0.10636 -0.00052 0.00000 -0.00378 -0.00367 -0.11004 D17 -0.01602 -0.00026 0.00000 -0.00009 -0.00006 -0.01608 D18 2.68853 -0.00063 0.00000 -0.00445 -0.00470 2.68383 D19 -1.82799 -0.00018 0.00000 0.00230 0.00224 -1.82575 D20 -2.69907 -0.00024 0.00000 -0.00510 -0.00491 -2.70398 D21 0.00548 -0.00061 0.00000 -0.00946 -0.00955 -0.00407 D22 1.77215 -0.00016 0.00000 -0.00271 -0.00261 1.76953 D23 1.75861 0.00001 0.00000 0.00569 0.00575 1.76436 D24 -1.82003 -0.00037 0.00000 0.00133 0.00110 -1.81892 D25 -0.05336 0.00009 0.00000 0.00808 0.00804 -0.04532 D26 3.04494 -0.00038 0.00000 -0.00142 -0.00166 3.04327 D27 0.94247 0.00023 0.00000 0.00276 0.00263 0.94510 D28 -1.04189 0.00007 0.00000 -0.00394 -0.00411 -1.04600 D29 -1.21691 -0.00107 0.00000 -0.01787 -0.01772 -1.23464 D30 2.96381 -0.00047 0.00000 -0.01369 -0.01343 2.95038 D31 0.97944 -0.00062 0.00000 -0.02039 -0.02017 0.95927 D32 0.91911 -0.00097 0.00000 -0.01059 -0.01075 0.90836 D33 -1.18336 -0.00036 0.00000 -0.00641 -0.00645 -1.18981 D34 3.11546 -0.00052 0.00000 -0.01312 -0.01319 3.10227 D35 -0.82499 0.00077 0.00000 0.00159 0.00163 -0.82336 D36 1.27592 0.00050 0.00000 -0.00723 -0.00712 1.26880 D37 -3.00936 0.00020 0.00000 -0.01594 -0.01584 -3.02519 D38 -2.97368 0.00071 0.00000 0.00833 0.00855 -2.96512 D39 -0.87276 0.00044 0.00000 -0.00049 -0.00021 -0.87297 D40 1.12514 0.00014 0.00000 -0.00920 -0.00892 1.11623 D41 1.32113 -0.00035 0.00000 -0.01780 -0.01818 1.30295 D42 -2.86114 -0.00062 0.00000 -0.02662 -0.02693 -2.88807 D43 -0.86323 -0.00092 0.00000 -0.03533 -0.03565 -0.89888 Item Value Threshold Converged? Maximum Force 0.007401 0.000015 NO RMS Force 0.001366 0.000010 NO Maximum Displacement 0.095748 0.000060 NO RMS Displacement 0.025685 0.000040 NO Predicted change in Energy=-6.266690D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321225 -0.080503 0.542624 2 6 0 -0.814076 1.237371 0.520824 3 1 0 -0.954932 -0.863154 0.957049 4 1 0 -1.812088 1.410243 0.920349 5 6 0 1.540247 2.150703 1.922629 6 1 0 2.100486 2.974001 1.488277 7 1 0 0.811448 2.439824 2.672022 8 6 0 2.073872 0.871660 1.932069 9 1 0 3.049152 0.685382 1.491075 10 1 0 1.763884 0.163371 2.691908 11 6 0 0.005155 2.320318 0.267535 12 1 0 0.844621 2.226243 -0.412462 13 1 0 -0.379332 3.332383 0.368155 14 6 0 1.010985 -0.367823 0.312781 15 1 0 1.595474 0.241479 -0.366201 16 1 0 1.384876 -1.378727 0.453843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407185 0.000000 3 H 1.088979 2.149962 0.000000 4 H 2.141885 1.088821 2.429896 0.000000 5 C 3.216795 2.888264 4.030087 3.576450 0.000000 6 H 4.011102 3.527963 4.933715 4.251601 1.086439 7 H 3.488457 2.952266 4.119575 3.318333 1.084587 8 C 2.928081 3.235058 3.624071 4.051460 1.385928 9 H 3.584073 4.021270 4.326180 4.948010 2.147138 10 H 3.004427 3.537367 3.384591 4.180992 2.142730 11 C 2.438471 1.381329 3.395834 2.134660 2.263761 12 H 2.755442 2.144800 3.828619 3.082262 2.437673 13 H 3.417836 2.145084 4.275587 2.460148 2.738164 14 C 1.382087 2.439422 2.127266 3.391223 3.035573 15 H 2.145546 2.754005 3.078274 3.825271 2.981095 16 H 2.145705 3.418164 2.448210 4.268086 3.826010 6 7 8 9 10 6 H 0.000000 7 H 1.829813 0.000000 8 C 2.148836 2.144851 0.000000 9 H 2.477449 3.078965 1.086437 0.000000 10 H 3.075983 2.467746 1.084030 1.834777 0.000000 11 C 2.511558 2.538887 3.024710 3.665513 3.690953 12 H 2.397738 3.092047 2.973680 3.295097 3.838958 13 H 2.744560 2.742703 3.810406 4.474603 4.476142 14 C 3.706291 3.672699 2.299596 2.579098 2.551328 15 H 3.340779 3.831216 2.430645 2.399938 3.063739 16 H 4.530827 4.453142 2.779228 2.847141 2.744203 11 12 13 14 15 11 C 0.000000 12 H 1.084411 0.000000 13 H 1.087304 1.825095 0.000000 14 C 2.870513 2.698672 3.953173 0.000000 15 H 2.693011 2.122547 3.740699 1.083463 0.000000 16 H 3.952376 3.746754 5.031335 1.087024 1.828084 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 1.337424 0.683500 0.296373 2 6 0 1.310370 -0.723402 0.288335 3 1 0 1.895476 1.185816 1.085127 4 1 0 1.853935 -1.243706 1.075324 5 6 0 -1.577116 -0.676676 0.240243 6 1 0 -2.079679 -1.244239 -0.537993 7 1 0 -1.462316 -1.198795 1.183928 8 6 0 -1.589326 0.708907 0.211855 9 1 0 -2.089550 1.232461 -0.598092 10 1 0 -1.487744 1.268331 1.134810 11 6 0 0.424449 -1.433229 -0.498660 12 1 0 0.122194 -1.050224 -1.467111 13 1 0 0.349853 -2.513508 -0.400367 14 6 0 0.478817 1.436720 -0.481840 15 1 0 0.149335 1.072058 -1.447426 16 1 0 0.440787 2.516888 -0.366031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3460864 3.4377652 2.2491111 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8280807432 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.001408 0.001961 -0.008510 Ang= 1.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543791600 A.U. after 14 cycles NFock= 14 Conv=0.37D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001947536 -0.001570345 0.000014678 2 6 -0.001646400 -0.001141856 -0.000278053 3 1 -0.000612370 0.000617528 0.000359041 4 1 0.000085122 0.000772065 0.000416309 5 6 0.001019110 0.000106147 0.000313722 6 1 0.000367182 -0.000356611 -0.000096007 7 1 -0.000011429 -0.000252353 -0.000190106 8 6 -0.001337470 0.001691365 0.000811389 9 1 -0.000534227 -0.000424637 -0.000659104 10 1 0.000172129 -0.000369874 -0.000227602 11 6 -0.000164070 0.001113955 -0.000692228 12 1 0.000497433 0.000113834 0.000793982 13 1 -0.000332205 -0.000092748 0.000001321 14 6 -0.000084501 0.000002183 -0.000470862 15 1 0.000660453 -0.000114910 0.000102231 16 1 -0.000026293 -0.000093742 -0.000198711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947536 RMS 0.000699001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001165002 RMS 0.000383564 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 17 18 19 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 --- -0.04614 0.00151 0.00558 0.01113 0.01195 Eigenvalues --- 0.01335 0.01608 0.02269 0.02463 0.02991 Eigenvalues --- 0.03141 0.03332 0.03704 0.04118 0.04340 Eigenvalues --- 0.04516 0.05318 0.05458 0.05891 0.06047 Eigenvalues --- 0.06230 0.07318 0.07411 0.08020 0.08803 Eigenvalues --- 0.11531 0.14576 0.16574 0.23123 0.29014 Eigenvalues --- 0.29417 0.29443 0.29576 0.29760 0.29997 Eigenvalues --- 0.36204 0.39366 0.39473 0.39651 0.40754 Eigenvalues --- 0.42588 0.46531 Eigenvectors required to have negative eigenvalues: R9 R12 D20 D18 R1 1 0.58407 0.57866 -0.19156 0.18638 0.17401 D6 A28 R8 D12 D9 1 0.14583 -0.14018 -0.13836 -0.12780 0.11899 RFO step: Lambda0=1.071505126D-05 Lambda=-2.00392640D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02045190 RMS(Int)= 0.00024560 Iteration 2 RMS(Cart)= 0.00029740 RMS(Int)= 0.00009833 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65919 0.00117 0.00000 -0.00252 -0.00254 2.65665 R2 2.05787 0.00005 0.00000 0.00008 0.00008 2.05795 R3 2.61177 -0.00003 0.00000 0.00292 0.00286 2.61463 R4 2.05757 0.00020 0.00000 0.00065 0.00065 2.05823 R5 2.61033 0.00109 0.00000 0.00381 0.00384 2.61417 R6 2.05307 -0.00004 0.00000 -0.00010 -0.00010 2.05298 R7 2.04957 -0.00019 0.00000 -0.00062 -0.00062 2.04896 R8 2.61902 -0.00089 0.00000 -0.00017 -0.00015 2.61888 R9 4.27789 0.00025 0.00000 0.01369 0.01367 4.29156 R10 2.05307 -0.00014 0.00000 -0.00033 -0.00033 2.05274 R11 2.04852 0.00003 0.00000 0.00027 0.00027 2.04879 R12 4.34561 -0.00017 0.00000 -0.04081 -0.04078 4.30483 R13 2.04924 -0.00012 0.00000 -0.00081 -0.00081 2.04843 R14 2.05471 0.00003 0.00000 -0.00003 -0.00003 2.05468 R15 2.04745 0.00023 0.00000 0.00093 0.00093 2.04838 R16 2.05418 0.00005 0.00000 0.00037 0.00037 2.05454 A1 2.06595 -0.00107 0.00000 -0.00789 -0.00792 2.05804 A2 2.12906 0.00032 0.00000 0.00130 0.00131 2.13037 A3 2.06554 0.00076 0.00000 0.00517 0.00516 2.07069 A4 2.05334 0.00088 0.00000 0.00612 0.00603 2.05937 A5 2.12864 -0.00022 0.00000 0.00136 0.00146 2.13009 A6 2.07878 -0.00071 0.00000 -0.00878 -0.00883 2.06996 A7 2.00505 0.00021 0.00000 0.00607 0.00606 2.01112 A8 2.09847 -0.00003 0.00000 -0.00558 -0.00562 2.09285 A9 1.57140 0.00031 0.00000 0.01398 0.01415 1.58555 A10 2.09443 -0.00016 0.00000 0.00012 0.00020 2.09463 A11 1.60033 0.00017 0.00000 -0.00409 -0.00405 1.59628 A12 1.91264 -0.00046 0.00000 -0.00945 -0.00976 1.90288 A13 2.09567 0.00008 0.00000 -0.00099 -0.00091 2.09476 A14 2.09170 0.00016 0.00000 0.00435 0.00421 2.09591 A15 1.89091 0.00115 0.00000 0.01479 0.01448 1.90539 A16 2.01439 -0.00012 0.00000 -0.00513 -0.00506 2.00933 A17 1.60748 -0.00098 0.00000 -0.02493 -0.02484 1.58264 A18 1.58003 -0.00055 0.00000 0.01277 0.01278 1.59281 A19 1.78173 -0.00010 0.00000 0.00238 0.00220 1.78393 A20 2.10143 0.00012 0.00000 0.00415 0.00421 2.10564 A21 2.09792 -0.00003 0.00000 -0.00262 -0.00271 2.09521 A22 1.49775 -0.00054 0.00000 -0.01860 -0.01864 1.47911 A23 1.81509 0.00023 0.00000 0.00638 0.00658 1.82167 A24 1.99602 0.00009 0.00000 0.00268 0.00269 1.99870 A25 1.78889 -0.00068 0.00000 -0.00685 -0.00701 1.78188 A26 2.10285 0.00036 0.00000 0.00205 0.00210 2.10495 A27 2.09821 -0.00001 0.00000 -0.00324 -0.00326 2.09495 A28 1.45939 0.00000 0.00000 0.01608 0.01604 1.47543 A29 1.82440 0.00044 0.00000 0.00219 0.00231 1.82672 A30 2.00287 -0.00022 0.00000 -0.00288 -0.00294 1.99994 D1 -0.00198 0.00010 0.00000 0.00416 0.00422 0.00223 D2 2.91151 -0.00024 0.00000 -0.00348 -0.00357 2.90794 D3 -2.91275 -0.00002 0.00000 0.01061 0.01073 -2.90202 D4 0.00074 -0.00035 0.00000 0.00296 0.00295 0.00368 D5 1.00115 -0.00012 0.00000 0.00667 0.00646 1.00761 D6 -0.56797 0.00020 0.00000 -0.00874 -0.00882 -0.57679 D7 3.01254 -0.00008 0.00000 0.00263 0.00250 3.01504 D8 -1.90968 0.00000 0.00000 0.01477 0.01468 -1.89499 D9 2.80439 0.00031 0.00000 -0.00065 -0.00060 2.80379 D10 0.10172 0.00004 0.00000 0.01073 0.01073 0.11244 D11 -1.02615 0.00017 0.00000 0.00852 0.00876 -1.01739 D12 0.58376 -0.00050 0.00000 -0.01109 -0.01102 0.57275 D13 -3.02031 -0.00003 0.00000 0.00005 0.00021 -3.02010 D14 1.88413 0.00004 0.00000 0.00267 0.00282 1.88694 D15 -2.78915 -0.00064 0.00000 -0.01694 -0.01696 -2.80611 D16 -0.11004 -0.00017 0.00000 -0.00580 -0.00574 -0.11577 D17 -0.01608 -0.00027 0.00000 0.01331 0.01331 -0.00276 D18 2.68383 0.00001 0.00000 0.00749 0.00754 2.69137 D19 -1.82575 0.00015 0.00000 0.03499 0.03512 -1.79063 D20 -2.70398 -0.00038 0.00000 0.01023 0.01017 -2.69380 D21 -0.00407 -0.00011 0.00000 0.00442 0.00440 0.00033 D22 1.76953 0.00004 0.00000 0.03192 0.03198 1.80151 D23 1.76436 -0.00020 0.00000 0.02180 0.02180 1.78616 D24 -1.81892 0.00007 0.00000 0.01598 0.01602 -1.80290 D25 -0.04532 0.00022 0.00000 0.04348 0.04361 -0.00171 D26 3.04327 -0.00027 0.00000 -0.04387 -0.04378 2.99950 D27 0.94510 -0.00027 0.00000 -0.04439 -0.04440 0.90070 D28 -1.04600 -0.00024 0.00000 -0.04288 -0.04285 -1.08885 D29 -1.23464 -0.00005 0.00000 -0.03739 -0.03731 -1.27195 D30 2.95038 -0.00005 0.00000 -0.03792 -0.03794 2.91243 D31 0.95927 -0.00002 0.00000 -0.03641 -0.03639 0.92288 D32 0.90836 -0.00026 0.00000 -0.04157 -0.04137 0.86700 D33 -1.18981 -0.00027 0.00000 -0.04209 -0.04199 -1.23180 D34 3.10227 -0.00024 0.00000 -0.04058 -0.04044 3.06183 D35 -0.82336 -0.00021 0.00000 -0.03837 -0.03852 -0.86188 D36 1.26880 0.00015 0.00000 -0.03318 -0.03334 1.23546 D37 -3.02519 -0.00008 0.00000 -0.03241 -0.03254 -3.05773 D38 -2.96512 -0.00018 0.00000 -0.03068 -0.03070 -2.99582 D39 -0.87297 0.00019 0.00000 -0.02549 -0.02551 -0.89848 D40 1.11623 -0.00004 0.00000 -0.02472 -0.02471 1.09151 D41 1.30295 -0.00001 0.00000 -0.02543 -0.02535 1.27760 D42 -2.88807 0.00036 0.00000 -0.02024 -0.02017 -2.90825 D43 -0.89888 0.00013 0.00000 -0.01947 -0.01937 -0.91825 Item Value Threshold Converged? Maximum Force 0.001165 0.000015 NO RMS Force 0.000384 0.000010 NO Maximum Displacement 0.072596 0.000060 NO RMS Displacement 0.020457 0.000040 NO Predicted change in Energy=-9.802852D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311193 -0.083133 0.539608 2 6 0 -0.815460 1.229040 0.522266 3 1 0 -0.942150 -0.866353 0.957251 4 1 0 -1.811359 1.399407 0.929017 5 6 0 1.550616 2.156754 1.915522 6 1 0 2.133244 2.956339 1.466692 7 1 0 0.833266 2.472184 2.664878 8 6 0 2.050750 0.864446 1.935253 9 1 0 3.022945 0.651235 1.500116 10 1 0 1.725469 0.167376 2.699268 11 6 0 -0.006743 2.322898 0.271000 12 1 0 0.839477 2.241523 -0.401538 13 1 0 -0.404199 3.329441 0.376333 14 6 0 1.025056 -0.359520 0.310685 15 1 0 1.605906 0.250896 -0.371202 16 1 0 1.402923 -1.369762 0.447329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405839 0.000000 3 H 1.089021 2.143813 0.000000 4 H 2.144775 1.089167 2.426930 0.000000 5 C 3.221267 2.898298 4.033775 3.584640 0.000000 6 H 4.009132 3.545470 4.932601 4.274695 1.086388 7 H 3.515139 2.975650 4.148967 3.340375 1.084261 8 C 2.902500 3.216306 3.592994 4.026733 1.385851 9 H 3.546596 4.002925 4.280158 4.925080 2.146369 10 H 2.979073 3.510383 3.349538 4.142564 2.145333 11 C 2.440046 1.383359 3.393707 2.131305 2.270996 12 H 2.759315 2.148803 3.831370 3.083256 2.425216 13 H 3.417743 2.145255 4.269842 2.451651 2.750564 14 C 1.383602 2.440448 2.131860 3.394320 3.030404 15 H 2.148585 2.760084 3.083119 3.832407 2.977324 16 H 2.145255 3.417690 2.452102 4.269885 3.822789 6 7 8 9 10 6 H 0.000000 7 H 1.833029 0.000000 8 C 2.145313 2.144631 0.000000 9 H 2.471071 3.076885 1.086262 0.000000 10 H 3.076335 2.471710 1.084174 1.831810 0.000000 11 C 2.531891 2.541369 3.021606 3.672083 3.680125 12 H 2.382242 3.075086 2.970542 3.303459 3.834327 13 H 2.786881 2.739279 3.812245 4.492327 4.464322 14 C 3.682303 3.687487 2.278018 2.535337 2.544313 15 H 3.312908 3.840427 2.427770 2.381198 3.073932 16 H 4.504178 4.472425 2.761392 2.795936 2.745552 11 12 13 14 15 11 C 0.000000 12 H 1.083983 0.000000 13 H 1.087288 1.826302 0.000000 14 C 2.874291 2.703170 3.956705 0.000000 15 H 2.703008 2.133291 3.751902 1.083958 0.000000 16 H 3.956512 3.752256 5.035200 1.087218 1.826944 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 1.332183 0.687284 0.291121 2 6 0 1.311955 -0.718410 0.291386 3 1 0 1.887046 1.189369 1.082326 4 1 0 1.850044 -1.237278 1.083548 5 6 0 -1.585329 -0.676746 0.227008 6 1 0 -2.091295 -1.212534 -0.571221 7 1 0 -1.489411 -1.220487 1.160157 8 6 0 -1.569536 0.709015 0.227395 9 1 0 -2.060323 1.258343 -0.570936 10 1 0 -1.461022 1.251060 1.160051 11 6 0 0.429120 -1.439924 -0.492006 12 1 0 0.114406 -1.064346 -1.458916 13 1 0 0.362827 -2.519808 -0.384068 14 6 0 0.467597 1.434109 -0.489327 15 1 0 0.141934 1.068766 -1.456505 16 1 0 0.429849 2.514942 -0.377892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3397689 3.4552074 2.2551928 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9581479359 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 -0.000259 0.000032 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543880229 A.U. after 14 cycles NFock= 14 Conv=0.36D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000942715 -0.001185272 0.000137392 2 6 -0.000343570 0.001485925 -0.000397263 3 1 0.000016548 -0.000048963 0.000094495 4 1 0.000019684 -0.000113938 -0.000070980 5 6 0.000195525 -0.000258646 -0.000046325 6 1 -0.000162695 0.000029604 0.000001527 7 1 0.000008300 0.000073484 -0.000097148 8 6 0.000237480 -0.000131595 0.000145678 9 1 0.000011166 0.000062103 -0.000031490 10 1 -0.000098861 -0.000024104 -0.000048787 11 6 -0.000229358 -0.000159654 0.000201898 12 1 -0.000031412 0.000040861 -0.000021376 13 1 0.000002600 -0.000016790 0.000015518 14 6 -0.000772492 0.000308336 0.000040908 15 1 0.000129655 -0.000068828 0.000079721 16 1 0.000074715 0.000007478 -0.000003767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001485925 RMS 0.000351722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001166399 RMS 0.000154799 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 17 18 19 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 --- -0.04546 0.00033 0.00661 0.01135 0.01138 Eigenvalues --- 0.01319 0.01632 0.02273 0.02479 0.02976 Eigenvalues --- 0.03132 0.03418 0.03694 0.04118 0.04351 Eigenvalues --- 0.04555 0.05332 0.05457 0.05886 0.06008 Eigenvalues --- 0.06236 0.07324 0.07408 0.08052 0.08788 Eigenvalues --- 0.11598 0.14617 0.16579 0.23265 0.29015 Eigenvalues --- 0.29419 0.29443 0.29575 0.29760 0.29998 Eigenvalues --- 0.36216 0.39368 0.39477 0.39650 0.40765 Eigenvalues --- 0.42677 0.46523 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D20 R1 1 -0.59356 -0.56724 -0.19017 0.18156 -0.16832 D6 A28 R8 D12 D24 1 -0.15038 0.14755 0.13768 0.12755 -0.12523 RFO step: Lambda0=2.509417055D-06 Lambda=-4.95560702D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03085301 RMS(Int)= 0.00049820 Iteration 2 RMS(Cart)= 0.00062368 RMS(Int)= 0.00015415 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00015415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65665 0.00117 0.00000 0.01441 0.01455 2.67120 R2 2.05795 0.00006 0.00000 0.00032 0.00032 2.05827 R3 2.61463 -0.00054 0.00000 -0.00350 -0.00343 2.61120 R4 2.05823 -0.00006 0.00000 -0.00024 -0.00024 2.05799 R5 2.61417 -0.00034 0.00000 -0.00572 -0.00564 2.60853 R6 2.05298 -0.00007 0.00000 -0.00026 -0.00026 2.05271 R7 2.04896 -0.00005 0.00000 -0.00061 -0.00061 2.04835 R8 2.61888 0.00004 0.00000 -0.00175 -0.00189 2.61699 R9 4.29156 0.00010 0.00000 -0.00082 -0.00089 4.29067 R10 2.05274 0.00001 0.00000 -0.00032 -0.00032 2.05241 R11 2.04879 0.00001 0.00000 0.00025 0.00025 2.04904 R12 4.30483 -0.00007 0.00000 -0.04219 -0.04221 4.26262 R13 2.04843 -0.00001 0.00000 0.00028 0.00028 2.04871 R14 2.05468 -0.00002 0.00000 0.00032 0.00032 2.05499 R15 2.04838 -0.00002 0.00000 0.00018 0.00018 2.04856 R16 2.05454 0.00002 0.00000 0.00036 0.00036 2.05491 A1 2.05804 0.00005 0.00000 0.00128 0.00134 2.05937 A2 2.13037 -0.00001 0.00000 -0.00574 -0.00591 2.12446 A3 2.07069 -0.00003 0.00000 0.00266 0.00272 2.07341 A4 2.05937 -0.00008 0.00000 -0.00658 -0.00653 2.05284 A5 2.13009 -0.00008 0.00000 -0.00043 -0.00056 2.12953 A6 2.06996 0.00015 0.00000 0.00607 0.00613 2.07609 A7 2.01112 -0.00006 0.00000 -0.00717 -0.00724 2.00388 A8 2.09285 0.00006 0.00000 0.00159 0.00164 2.09449 A9 1.58555 -0.00015 0.00000 0.00256 0.00286 1.58841 A10 2.09463 0.00002 0.00000 0.00793 0.00800 2.10263 A11 1.59628 -0.00013 0.00000 -0.02114 -0.02083 1.57546 A12 1.90288 0.00022 0.00000 0.01088 0.01009 1.91297 A13 2.09476 -0.00002 0.00000 -0.00074 -0.00066 2.09411 A14 2.09591 0.00001 0.00000 -0.00494 -0.00492 2.09099 A15 1.90539 -0.00011 0.00000 -0.00789 -0.00861 1.89678 A16 2.00933 0.00003 0.00000 0.00209 0.00202 2.01135 A17 1.58264 0.00007 0.00000 -0.00129 -0.00102 1.58162 A18 1.59281 0.00000 0.00000 0.01880 0.01912 1.61193 A19 1.78393 -0.00003 0.00000 0.01014 0.00981 1.79373 A20 2.10564 0.00001 0.00000 0.00402 0.00401 2.10965 A21 2.09521 -0.00001 0.00000 -0.00187 -0.00181 2.09340 A22 1.47911 -0.00006 0.00000 -0.01088 -0.01083 1.46828 A23 1.82167 0.00010 0.00000 0.00274 0.00291 1.82459 A24 1.99870 0.00000 0.00000 -0.00340 -0.00341 1.99529 A25 1.78188 0.00012 0.00000 0.00553 0.00528 1.78716 A26 2.10495 0.00008 0.00000 0.00226 0.00216 2.10711 A27 2.09495 0.00000 0.00000 0.00216 0.00227 2.09722 A28 1.47543 -0.00007 0.00000 0.00755 0.00757 1.48300 A29 1.82672 -0.00010 0.00000 -0.00997 -0.00985 1.81687 A30 1.99994 -0.00006 0.00000 -0.00592 -0.00591 1.99403 D1 0.00223 0.00000 0.00000 -0.00347 -0.00347 -0.00124 D2 2.90794 -0.00007 0.00000 -0.00729 -0.00732 2.90062 D3 -2.90202 0.00001 0.00000 0.00488 0.00493 -2.89709 D4 0.00368 -0.00006 0.00000 0.00106 0.00108 0.00476 D5 1.00761 0.00004 0.00000 0.01111 0.01101 1.01861 D6 -0.57679 0.00004 0.00000 -0.00161 -0.00162 -0.57841 D7 3.01504 0.00000 0.00000 0.00370 0.00363 3.01868 D8 -1.89499 0.00004 0.00000 0.01971 0.01966 -1.87533 D9 2.80379 0.00004 0.00000 0.00699 0.00704 2.81083 D10 0.11244 0.00000 0.00000 0.01230 0.01229 0.12473 D11 -1.01739 0.00021 0.00000 0.02462 0.02476 -0.99263 D12 0.57275 0.00012 0.00000 0.01870 0.01871 0.59146 D13 -3.02010 0.00011 0.00000 0.01464 0.01475 -3.00536 D14 1.88694 0.00010 0.00000 0.01914 0.01921 1.90615 D15 -2.80611 0.00001 0.00000 0.01322 0.01316 -2.79295 D16 -0.11577 0.00001 0.00000 0.00916 0.00920 -0.10658 D17 -0.00276 0.00000 0.00000 0.04271 0.04272 0.03995 D18 2.69137 0.00007 0.00000 0.03411 0.03428 2.72565 D19 -1.79063 -0.00001 0.00000 0.04995 0.05003 -1.74060 D20 -2.69380 -0.00002 0.00000 0.03863 0.03845 -2.65535 D21 0.00033 0.00005 0.00000 0.03002 0.03002 0.03035 D22 1.80151 -0.00003 0.00000 0.04587 0.04577 1.84728 D23 1.78616 -0.00002 0.00000 0.05392 0.05387 1.84003 D24 -1.80290 0.00005 0.00000 0.04531 0.04544 -1.75746 D25 -0.00171 -0.00002 0.00000 0.06116 0.06119 0.05948 D26 2.99950 0.00003 0.00000 -0.05451 -0.05455 2.94494 D27 0.90070 0.00003 0.00000 -0.05669 -0.05666 0.84404 D28 -1.08885 0.00005 0.00000 -0.05060 -0.05057 -1.13943 D29 -1.27195 -0.00004 0.00000 -0.06220 -0.06225 -1.33420 D30 2.91243 -0.00004 0.00000 -0.06437 -0.06435 2.84808 D31 0.92288 -0.00002 0.00000 -0.05829 -0.05827 0.86462 D32 0.86700 -0.00002 0.00000 -0.05985 -0.05998 0.80702 D33 -1.23180 -0.00002 0.00000 -0.06203 -0.06209 -1.29389 D34 3.06183 0.00000 0.00000 -0.05595 -0.05600 3.00583 D35 -0.86188 -0.00001 0.00000 -0.05569 -0.05557 -0.91746 D36 1.23546 0.00006 0.00000 -0.05185 -0.05176 1.18370 D37 -3.05773 -0.00002 0.00000 -0.05625 -0.05617 -3.11391 D38 -2.99582 0.00000 0.00000 -0.05252 -0.05247 -3.04829 D39 -0.89848 0.00007 0.00000 -0.04867 -0.04866 -0.94714 D40 1.09151 0.00000 0.00000 -0.05307 -0.05307 1.03844 D41 1.27760 -0.00003 0.00000 -0.05501 -0.05497 1.22263 D42 -2.90825 0.00004 0.00000 -0.05117 -0.05116 -2.95940 D43 -0.91825 -0.00004 0.00000 -0.05556 -0.05557 -0.97382 Item Value Threshold Converged? Maximum Force 0.001166 0.000015 NO RMS Force 0.000155 0.000010 NO Maximum Displacement 0.098497 0.000060 NO RMS Displacement 0.030863 0.000040 NO Predicted change in Energy=-2.561191D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303489 -0.087979 0.534246 2 6 0 -0.821852 1.227039 0.523100 3 1 0 -0.925951 -0.879360 0.949691 4 1 0 -1.820086 1.379698 0.930817 5 6 0 1.568877 2.150711 1.893450 6 1 0 2.165434 2.922185 1.415031 7 1 0 0.866191 2.513337 2.634839 8 6 0 2.034886 0.847671 1.945721 9 1 0 3.013137 0.604456 1.541414 10 1 0 1.673346 0.176518 2.716800 11 6 0 -0.022544 2.326661 0.283575 12 1 0 0.818365 2.265326 -0.397928 13 1 0 -0.426545 3.328667 0.407382 14 6 0 1.036073 -0.342827 0.310734 15 1 0 1.613271 0.279327 -0.363758 16 1 0 1.429432 -1.348657 0.437364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413540 0.000000 3 H 1.089191 2.151681 0.000000 4 H 2.147420 1.089041 2.429646 0.000000 5 C 3.219460 2.906306 4.036853 3.606410 0.000000 6 H 3.991547 3.548653 4.921885 4.300941 1.086249 7 H 3.542244 2.993910 4.190692 3.377116 1.083939 8 C 2.887161 3.213833 3.569492 4.021678 1.384850 9 H 3.534666 4.016431 4.250678 4.932938 2.144929 10 H 2.956581 3.484527 3.315704 4.103833 2.141555 11 C 2.443820 1.380375 3.396826 2.132327 2.270524 12 H 2.768673 2.148638 3.840282 3.084044 2.413881 13 H 3.421214 2.141612 4.272119 2.452432 2.752760 14 C 1.381786 2.441611 2.132058 3.392528 3.001100 15 H 2.148323 2.759438 3.084696 3.830755 2.932411 16 H 2.145160 3.421964 2.455717 4.271626 3.792784 6 7 8 9 10 6 H 0.000000 7 H 1.828421 0.000000 8 C 2.145293 2.148297 0.000000 9 H 2.471122 3.073888 1.086091 0.000000 10 H 3.078221 2.473650 1.084307 1.832949 0.000000 11 C 2.534184 2.520544 3.030373 3.709921 3.663297 12 H 2.352207 3.043267 2.997058 3.366981 3.846510 13 H 2.810504 2.701387 3.818438 4.531972 4.436101 14 C 3.627014 3.686191 2.255681 2.514100 2.542634 15 H 3.233214 3.813203 2.415463 2.386423 3.082858 16 H 4.442705 4.478966 2.732320 2.746215 2.753448 11 12 13 14 15 11 C 0.000000 12 H 1.084129 0.000000 13 H 1.087456 1.824560 0.000000 14 C 2.871859 2.711469 3.953285 0.000000 15 H 2.699353 2.139447 3.748864 1.084053 0.000000 16 H 3.954725 3.759254 5.032187 1.087410 1.823712 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 1.305655 0.739857 0.278574 2 6 0 1.341785 -0.673152 0.292616 3 1 0 1.841761 1.272784 1.062740 4 1 0 1.906660 -1.155856 1.088809 5 6 0 -1.562863 -0.720047 0.206384 6 1 0 -2.040599 -1.243344 -0.616942 7 1 0 -1.467335 -1.297952 1.118428 8 6 0 -1.580373 0.663988 0.250560 9 1 0 -2.103692 1.224998 -0.518203 10 1 0 -1.469604 1.174324 1.200828 11 6 0 0.482257 -1.434768 -0.473274 12 1 0 0.154579 -1.092644 -1.448422 13 1 0 0.451307 -2.514020 -0.343587 14 6 0 0.401493 1.435823 -0.500820 15 1 0 0.081570 1.045525 -1.460240 16 1 0 0.317636 2.515984 -0.407650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3465743 3.4710597 2.2598953 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1530097568 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.001814 -0.001431 -0.017136 Ang= 1.98 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543752535 A.U. after 14 cycles NFock= 14 Conv=0.28D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002633018 0.005050516 0.000037931 2 6 0.000412627 -0.007094370 0.000821342 3 1 -0.000060076 0.000210418 -0.000280580 4 1 0.000078446 0.000401336 0.000076945 5 6 -0.000647206 0.002677363 0.000309097 6 1 0.000592172 -0.000044074 0.000300865 7 1 -0.000135936 -0.000645189 0.000329785 8 6 -0.000276309 -0.000920385 -0.000150714 9 1 -0.000083335 -0.000192605 -0.000282088 10 1 0.000424385 -0.000155271 0.000142561 11 6 0.001217062 0.002022665 -0.000911743 12 1 -0.000181337 -0.000434296 -0.000048736 13 1 0.000012057 0.000013306 -0.000094132 14 6 0.001879090 -0.000774504 -0.000015647 15 1 -0.000300056 0.000031637 -0.000273656 16 1 -0.000298565 -0.000146546 0.000038771 ------------------------------------------------------------------- Cartesian Forces: Max 0.007094370 RMS 0.001478500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004803716 RMS 0.000653127 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 17 18 19 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 --- -0.04943 0.00044 0.00577 0.01097 0.01184 Eigenvalues --- 0.01314 0.01622 0.02274 0.02491 0.03045 Eigenvalues --- 0.03173 0.03474 0.03695 0.04128 0.04546 Eigenvalues --- 0.04941 0.05436 0.05501 0.05869 0.06027 Eigenvalues --- 0.06250 0.07360 0.07427 0.08091 0.09036 Eigenvalues --- 0.11691 0.14986 0.16587 0.24315 0.29015 Eigenvalues --- 0.29418 0.29443 0.29577 0.29761 0.30037 Eigenvalues --- 0.36269 0.39368 0.39478 0.39649 0.40773 Eigenvalues --- 0.42626 0.46592 Eigenvectors required to have negative eigenvalues: R9 R12 D20 R1 D18 1 -0.58846 -0.55866 0.20709 -0.18190 -0.17262 D12 R8 A28 D6 D22 1 0.15131 0.14611 0.14370 -0.13900 0.12848 RFO step: Lambda0=3.757890344D-05 Lambda=-2.87343547D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02625659 RMS(Int)= 0.00036805 Iteration 2 RMS(Cart)= 0.00045926 RMS(Int)= 0.00011191 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67120 -0.00480 0.00000 -0.01182 -0.01172 2.65948 R2 2.05827 -0.00023 0.00000 -0.00022 -0.00022 2.05806 R3 2.61120 0.00130 0.00000 0.00262 0.00267 2.61387 R4 2.05799 0.00001 0.00000 0.00005 0.00005 2.05804 R5 2.60853 0.00237 0.00000 0.00477 0.00483 2.61336 R6 2.05271 0.00016 0.00000 0.00005 0.00005 2.05277 R7 2.04835 0.00010 0.00000 0.00038 0.00038 2.04873 R8 2.61699 0.00142 0.00000 0.00266 0.00255 2.61954 R9 4.29067 0.00037 0.00000 0.00749 0.00744 4.29811 R10 2.05241 0.00007 0.00000 0.00037 0.00037 2.05278 R11 2.04904 0.00006 0.00000 -0.00020 -0.00020 2.04884 R12 4.26262 0.00009 0.00000 0.02748 0.02746 4.29008 R13 2.04871 -0.00009 0.00000 -0.00029 -0.00029 2.04841 R14 2.05499 0.00000 0.00000 -0.00029 -0.00029 2.05471 R15 2.04856 0.00003 0.00000 -0.00008 -0.00008 2.04849 R16 2.05491 0.00003 0.00000 -0.00021 -0.00021 2.05470 A1 2.05937 -0.00038 0.00000 -0.00108 -0.00103 2.05834 A2 2.12446 0.00048 0.00000 0.00501 0.00487 2.12934 A3 2.07341 -0.00005 0.00000 -0.00242 -0.00237 2.07104 A4 2.05284 0.00032 0.00000 0.00486 0.00490 2.05774 A5 2.12953 0.00027 0.00000 0.00046 0.00035 2.12988 A6 2.07609 -0.00056 0.00000 -0.00456 -0.00450 2.07159 A7 2.00388 0.00029 0.00000 0.00608 0.00605 2.00993 A8 2.09449 -0.00005 0.00000 -0.00083 -0.00080 2.09369 A9 1.58841 0.00066 0.00000 -0.00371 -0.00349 1.58492 A10 2.10263 -0.00029 0.00000 -0.00653 -0.00649 2.09613 A11 1.57546 0.00069 0.00000 0.01661 0.01683 1.59229 A12 1.91297 -0.00108 0.00000 -0.00801 -0.00857 1.90440 A13 2.09411 0.00009 0.00000 -0.00049 -0.00043 2.09368 A14 2.09099 0.00002 0.00000 0.00387 0.00389 2.09488 A15 1.89678 0.00040 0.00000 0.00792 0.00739 1.90416 A16 2.01135 -0.00012 0.00000 -0.00125 -0.00129 2.01006 A17 1.58162 -0.00025 0.00000 0.00234 0.00254 1.58415 A18 1.61193 -0.00017 0.00000 -0.01609 -0.01585 1.59608 A19 1.79373 0.00000 0.00000 -0.00868 -0.00891 1.78482 A20 2.10965 -0.00028 0.00000 -0.00348 -0.00350 2.10615 A21 2.09340 0.00012 0.00000 0.00173 0.00178 2.09518 A22 1.46828 0.00035 0.00000 0.00673 0.00676 1.47504 A23 1.82459 -0.00022 0.00000 -0.00055 -0.00043 1.82416 A24 1.99529 0.00010 0.00000 0.00313 0.00312 1.99841 A25 1.78716 -0.00027 0.00000 -0.00233 -0.00252 1.78464 A26 2.10711 -0.00027 0.00000 -0.00121 -0.00126 2.10584 A27 2.09722 0.00002 0.00000 -0.00254 -0.00246 2.09476 A28 1.48300 0.00034 0.00000 -0.00358 -0.00355 1.47946 A29 1.81687 0.00018 0.00000 0.00579 0.00589 1.82276 A30 1.99403 0.00014 0.00000 0.00400 0.00399 1.99802 D1 -0.00124 0.00005 0.00000 -0.00038 -0.00037 -0.00161 D2 2.90062 0.00017 0.00000 0.00265 0.00263 2.90325 D3 -2.89709 -0.00016 0.00000 -0.00701 -0.00697 -2.90407 D4 0.00476 -0.00004 0.00000 -0.00398 -0.00397 0.00079 D5 1.01861 0.00014 0.00000 -0.00576 -0.00584 1.01277 D6 -0.57841 -0.00004 0.00000 0.00017 0.00017 -0.57824 D7 3.01868 0.00018 0.00000 -0.00146 -0.00151 3.01716 D8 -1.87533 -0.00003 0.00000 -0.01264 -0.01268 -1.88801 D9 2.81083 -0.00021 0.00000 -0.00671 -0.00667 2.80416 D10 0.12473 0.00001 0.00000 -0.00834 -0.00835 0.11638 D11 -0.99263 -0.00053 0.00000 -0.01688 -0.01678 -1.00941 D12 0.59146 -0.00018 0.00000 -0.01491 -0.01491 0.57655 D13 -3.00536 -0.00031 0.00000 -0.01062 -0.01055 -3.01590 D14 1.90615 -0.00029 0.00000 -0.01255 -0.01250 1.89365 D15 -2.79295 0.00006 0.00000 -0.01059 -0.01063 -2.80358 D16 -0.10658 -0.00007 0.00000 -0.00629 -0.00627 -0.11285 D17 0.03995 -0.00018 0.00000 -0.03415 -0.03415 0.00580 D18 2.72565 -0.00023 0.00000 -0.02918 -0.02905 2.69660 D19 -1.74060 -0.00017 0.00000 -0.04209 -0.04202 -1.78262 D20 -2.65535 -0.00011 0.00000 -0.03238 -0.03251 -2.68786 D21 0.03035 -0.00017 0.00000 -0.02741 -0.02741 0.00293 D22 1.84728 -0.00010 0.00000 -0.04032 -0.04038 1.80690 D23 1.84003 -0.00011 0.00000 -0.04465 -0.04468 1.79535 D24 -1.75746 -0.00016 0.00000 -0.03967 -0.03958 -1.79704 D25 0.05948 -0.00010 0.00000 -0.05258 -0.05255 0.00692 D26 2.94494 -0.00016 0.00000 0.04607 0.04605 2.99100 D27 0.84404 0.00006 0.00000 0.04840 0.04842 0.89246 D28 -1.13943 -0.00013 0.00000 0.04356 0.04359 -1.09584 D29 -1.33420 0.00016 0.00000 0.05247 0.05243 -1.28177 D30 2.84808 0.00037 0.00000 0.05479 0.05480 2.90288 D31 0.86462 0.00018 0.00000 0.04996 0.04996 0.91458 D32 0.80702 -0.00012 0.00000 0.05057 0.05048 0.85750 D33 -1.29389 0.00009 0.00000 0.05290 0.05285 -1.24104 D34 3.00583 -0.00009 0.00000 0.04806 0.04801 3.05384 D35 -0.91746 0.00016 0.00000 0.04698 0.04708 -0.87037 D36 1.18370 -0.00005 0.00000 0.04496 0.04502 1.22871 D37 -3.11391 0.00018 0.00000 0.04832 0.04838 -3.06553 D38 -3.04829 0.00008 0.00000 0.04478 0.04481 -3.00348 D39 -0.94714 -0.00013 0.00000 0.04275 0.04274 -0.90440 D40 1.03844 0.00010 0.00000 0.04611 0.04610 1.08454 D41 1.22263 0.00022 0.00000 0.04641 0.04645 1.26908 D42 -2.95940 0.00001 0.00000 0.04439 0.04439 -2.91502 D43 -0.97382 0.00024 0.00000 0.04775 0.04775 -0.92608 Item Value Threshold Converged? Maximum Force 0.004804 0.000015 NO RMS Force 0.000653 0.000010 NO Maximum Displacement 0.085604 0.000060 NO RMS Displacement 0.026270 0.000040 NO Predicted change in Energy=-1.331177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309741 -0.082868 0.540149 2 6 0 -0.817764 1.229430 0.520569 3 1 0 -0.938200 -0.867032 0.959930 4 1 0 -1.815211 1.395835 0.924889 5 6 0 1.554525 2.154301 1.912931 6 1 0 2.138630 2.950146 1.459664 7 1 0 0.839076 2.476377 2.661105 8 6 0 2.049048 0.859513 1.935844 9 1 0 3.022584 0.642955 1.505323 10 1 0 1.718646 0.166001 2.700938 11 6 0 -0.010937 2.324702 0.271752 12 1 0 0.835833 2.246443 -0.400450 13 1 0 -0.409986 3.330417 0.379105 14 6 0 1.027225 -0.354806 0.312522 15 1 0 1.606881 0.255472 -0.370589 16 1 0 1.407940 -1.364115 0.448795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407336 0.000000 3 H 1.089077 2.145389 0.000000 4 H 2.145001 1.089067 2.427127 0.000000 5 C 3.219463 2.902036 4.031171 3.592578 0.000000 6 H 4.004897 3.547256 4.928230 4.281906 1.086277 7 H 3.516812 2.980250 4.151034 3.350710 1.084142 8 C 2.898263 3.218455 3.585668 4.030158 1.386202 9 H 3.544400 4.007738 4.273794 4.930314 2.146045 10 H 2.974104 3.509738 3.340223 4.141858 2.145047 11 C 2.440842 1.382932 3.394196 2.131850 2.274461 12 H 2.760934 2.148715 3.832956 3.083519 2.424198 13 H 3.418552 2.144864 4.270239 2.452579 2.755934 14 C 1.383200 2.440711 2.131761 3.393992 3.022411 15 H 2.148804 2.760736 3.083461 3.832676 2.970312 16 H 2.144846 3.418389 2.452085 4.269976 3.813716 6 7 8 9 10 6 H 0.000000 7 H 1.832146 0.000000 8 C 2.146047 2.145760 0.000000 9 H 2.471152 3.076520 1.086286 0.000000 10 H 3.077110 2.472461 1.084201 1.832275 0.000000 11 C 2.534354 2.540577 3.026469 3.681334 3.681356 12 H 2.377498 3.070179 2.975523 3.314367 3.837473 13 H 2.794218 2.738077 3.817808 4.502595 4.464920 14 C 3.670675 3.683319 2.270213 2.529774 2.540439 15 H 3.300583 3.835767 2.424873 2.381891 3.074861 16 H 4.490947 4.468478 2.750791 2.784179 2.740427 11 12 13 14 15 11 C 0.000000 12 H 1.083974 0.000000 13 H 1.087303 1.826135 0.000000 14 C 2.873883 2.703970 3.956119 0.000000 15 H 2.704006 2.135269 3.753010 1.084012 0.000000 16 H 3.956251 3.752952 5.034713 1.087299 1.825932 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 1.319495 0.709273 0.289245 2 6 0 1.326019 -0.698048 0.290965 3 1 0 1.863893 1.222955 1.080353 4 1 0 1.876586 -1.204138 1.082681 5 6 0 -1.575270 -0.698265 0.225128 6 1 0 -2.070823 -1.239103 -0.576071 7 1 0 -1.473078 -1.244841 1.155814 8 6 0 -1.578078 0.687926 0.229709 9 1 0 -2.080467 1.232006 -0.565024 10 1 0 -1.475269 1.227604 1.164412 11 6 0 0.454300 -1.436568 -0.488263 12 1 0 0.131399 -1.069953 -1.455903 13 1 0 0.406011 -2.517022 -0.376389 14 6 0 0.439893 1.437277 -0.491493 15 1 0 0.121187 1.065290 -1.458516 16 1 0 0.382403 2.517632 -0.383109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405617 3.4575602 2.2555145 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9768421314 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.001095 0.001143 0.009205 Ang= -1.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543884480 A.U. after 13 cycles NFock= 13 Conv=0.35D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121024 0.000091010 -0.000007963 2 6 -0.000012642 -0.000150755 -0.000015836 3 1 -0.000022066 0.000011086 -0.000044776 4 1 0.000014217 0.000052928 0.000028727 5 6 0.000081864 -0.000074279 0.000006814 6 1 0.000022360 0.000018022 0.000040296 7 1 -0.000048708 -0.000049088 -0.000010118 8 6 -0.000081633 0.000202113 -0.000014428 9 1 -0.000033514 -0.000031233 -0.000047073 10 1 0.000034831 -0.000010174 0.000011329 11 6 0.000032028 0.000052663 0.000004208 12 1 -0.000032906 -0.000016414 -0.000011489 13 1 0.000002234 -0.000008057 -0.000000508 14 6 -0.000068642 -0.000093139 0.000031601 15 1 -0.000013180 0.000013313 0.000013743 16 1 0.000004733 -0.000007996 0.000015475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202113 RMS 0.000055203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131271 RMS 0.000026369 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 17 18 19 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 --- -0.04671 0.00048 0.00686 0.01134 0.01227 Eigenvalues --- 0.01315 0.01625 0.02302 0.02520 0.02976 Eigenvalues --- 0.03136 0.03503 0.03699 0.04098 0.04525 Eigenvalues --- 0.04961 0.05467 0.05486 0.05848 0.06018 Eigenvalues --- 0.06267 0.07357 0.07432 0.08086 0.09002 Eigenvalues --- 0.11758 0.15021 0.16580 0.24427 0.29015 Eigenvalues --- 0.29419 0.29443 0.29577 0.29762 0.30044 Eigenvalues --- 0.36366 0.39370 0.39480 0.39648 0.40766 Eigenvalues --- 0.42686 0.46660 Eigenvectors required to have negative eigenvalues: R12 R9 D20 R1 D18 1 0.59137 0.57068 -0.19515 0.16798 0.16755 D12 D6 A28 R8 D9 1 -0.14706 0.14611 -0.14486 -0.14118 0.12019 RFO step: Lambda0=2.298927021D-08 Lambda=-6.36151981D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01128457 RMS(Int)= 0.00006632 Iteration 2 RMS(Cart)= 0.00008097 RMS(Int)= 0.00002123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65948 -0.00005 0.00000 0.00293 0.00293 2.66241 R2 2.05806 -0.00001 0.00000 0.00008 0.00008 2.05814 R3 2.61387 -0.00008 0.00000 -0.00086 -0.00085 2.61302 R4 2.05804 0.00001 0.00000 0.00004 0.00004 2.05808 R5 2.61336 0.00002 0.00000 -0.00058 -0.00058 2.61279 R6 2.05277 0.00001 0.00000 -0.00008 -0.00008 2.05268 R7 2.04873 0.00001 0.00000 0.00013 0.00013 2.04886 R8 2.61954 -0.00013 0.00000 -0.00190 -0.00191 2.61764 R9 4.29811 0.00000 0.00000 -0.01995 -0.01995 4.27816 R10 2.05278 -0.00001 0.00000 0.00004 0.00004 2.05282 R11 2.04884 0.00000 0.00000 -0.00003 -0.00003 2.04881 R12 4.29008 0.00000 0.00000 0.01045 0.01045 4.30053 R13 2.04841 -0.00002 0.00000 0.00017 0.00017 2.04859 R14 2.05471 -0.00001 0.00000 0.00002 0.00002 2.05473 R15 2.04849 -0.00001 0.00000 -0.00008 -0.00008 2.04841 R16 2.05470 0.00001 0.00000 -0.00003 -0.00003 2.05466 A1 2.05834 -0.00004 0.00000 0.00049 0.00048 2.05882 A2 2.12934 0.00003 0.00000 -0.00049 -0.00048 2.12886 A3 2.07104 0.00001 0.00000 0.00039 0.00038 2.07142 A4 2.05774 0.00004 0.00000 -0.00011 -0.00011 2.05763 A5 2.12988 0.00001 0.00000 -0.00163 -0.00162 2.12826 A6 2.07159 -0.00006 0.00000 0.00136 0.00135 2.07294 A7 2.00993 0.00001 0.00000 -0.00127 -0.00127 2.00866 A8 2.09369 0.00001 0.00000 0.00159 0.00160 2.09529 A9 1.58492 0.00002 0.00000 -0.00280 -0.00277 1.58215 A10 2.09613 -0.00002 0.00000 -0.00140 -0.00139 2.09475 A11 1.59229 0.00001 0.00000 0.00286 0.00290 1.59519 A12 1.90440 -0.00003 0.00000 0.00214 0.00205 1.90644 A13 2.09368 0.00002 0.00000 0.00010 0.00010 2.09377 A14 2.09488 0.00000 0.00000 0.00082 0.00083 2.09571 A15 1.90416 0.00006 0.00000 -0.00140 -0.00150 1.90267 A16 2.01006 -0.00001 0.00000 0.00019 0.00019 2.01025 A17 1.58415 -0.00004 0.00000 0.00283 0.00288 1.58703 A18 1.59608 -0.00003 0.00000 -0.00395 -0.00391 1.59217 A19 1.78482 -0.00002 0.00000 -0.00047 -0.00051 1.78431 A20 2.10615 -0.00001 0.00000 -0.00016 -0.00016 2.10599 A21 2.09518 0.00001 0.00000 -0.00051 -0.00051 2.09467 A22 1.47504 0.00003 0.00000 0.00633 0.00633 1.48137 A23 1.82416 0.00000 0.00000 -0.00254 -0.00251 1.82165 A24 1.99841 0.00000 0.00000 -0.00059 -0.00059 1.99783 A25 1.78464 -0.00003 0.00000 0.00087 0.00083 1.78548 A26 2.10584 -0.00002 0.00000 0.00037 0.00038 2.10622 A27 2.09476 0.00002 0.00000 0.00045 0.00044 2.09520 A28 1.47946 -0.00001 0.00000 -0.00583 -0.00584 1.47362 A29 1.82276 0.00002 0.00000 0.00174 0.00177 1.82453 A30 1.99802 0.00001 0.00000 0.00042 0.00042 1.99844 D1 -0.00161 0.00003 0.00000 0.00237 0.00237 0.00076 D2 2.90325 0.00001 0.00000 0.00074 0.00072 2.90397 D3 -2.90407 0.00002 0.00000 0.00044 0.00046 -2.90361 D4 0.00079 0.00000 0.00000 -0.00119 -0.00119 -0.00040 D5 1.01277 -0.00003 0.00000 -0.00600 -0.00604 1.00674 D6 -0.57824 0.00001 0.00000 0.00031 0.00030 -0.57794 D7 3.01716 -0.00002 0.00000 -0.00294 -0.00296 3.01420 D8 -1.88801 -0.00003 0.00000 -0.00796 -0.00798 -1.89599 D9 2.80416 0.00001 0.00000 -0.00165 -0.00164 2.80252 D10 0.11638 -0.00002 0.00000 -0.00490 -0.00490 0.11148 D11 -1.00941 0.00000 0.00000 -0.00627 -0.00623 -1.01563 D12 0.57655 0.00002 0.00000 0.00092 0.00093 0.57748 D13 -3.01590 0.00000 0.00000 -0.00245 -0.00243 -3.01833 D14 1.89365 -0.00001 0.00000 -0.00811 -0.00809 1.88556 D15 -2.80358 0.00001 0.00000 -0.00092 -0.00093 -2.80451 D16 -0.11285 0.00000 0.00000 -0.00429 -0.00429 -0.11713 D17 0.00580 -0.00003 0.00000 -0.01846 -0.01846 -0.01265 D18 2.69660 -0.00002 0.00000 -0.01561 -0.01558 2.68102 D19 -1.78262 -0.00002 0.00000 -0.02111 -0.02110 -1.80372 D20 -2.68786 -0.00003 0.00000 -0.01541 -0.01544 -2.70330 D21 0.00293 -0.00003 0.00000 -0.01256 -0.01256 -0.00963 D22 1.80690 -0.00003 0.00000 -0.01807 -0.01808 1.78882 D23 1.79535 -0.00002 0.00000 -0.01976 -0.01978 1.77557 D24 -1.79704 -0.00001 0.00000 -0.01691 -0.01690 -1.81395 D25 0.00692 -0.00001 0.00000 -0.02242 -0.02242 -0.01550 D26 2.99100 0.00000 0.00000 0.02306 0.02306 3.01406 D27 0.89246 0.00001 0.00000 0.02199 0.02199 0.91445 D28 -1.09584 0.00000 0.00000 0.02110 0.02110 -1.07474 D29 -1.28177 0.00001 0.00000 0.02177 0.02177 -1.25999 D30 2.90288 0.00002 0.00000 0.02071 0.02070 2.92358 D31 0.91458 0.00001 0.00000 0.01982 0.01981 0.93440 D32 0.85750 -0.00001 0.00000 0.02200 0.02201 0.87951 D33 -1.24104 0.00000 0.00000 0.02093 0.02094 -1.22010 D34 3.05384 -0.00002 0.00000 0.02004 0.02005 3.07390 D35 -0.87037 0.00002 0.00000 0.02004 0.02003 -0.85035 D36 1.22871 0.00000 0.00000 0.01929 0.01927 1.24799 D37 -3.06553 0.00001 0.00000 0.01834 0.01832 -3.04721 D38 -3.00348 0.00001 0.00000 0.01908 0.01907 -2.98441 D39 -0.90440 -0.00001 0.00000 0.01832 0.01832 -0.88608 D40 1.08454 -0.00001 0.00000 0.01738 0.01737 1.10191 D41 1.26908 0.00002 0.00000 0.01889 0.01889 1.28797 D42 -2.91502 0.00000 0.00000 0.01814 0.01814 -2.89688 D43 -0.92608 0.00001 0.00000 0.01719 0.01719 -0.90889 Item Value Threshold Converged? Maximum Force 0.000131 0.000015 NO RMS Force 0.000026 0.000010 NO Maximum Displacement 0.037836 0.000060 NO RMS Displacement 0.011287 0.000040 NO Predicted change in Energy=-3.200240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.312715 -0.082766 0.541807 2 6 0 -0.815438 1.233207 0.520586 3 1 0 -0.944945 -0.864256 0.961018 4 1 0 -1.811895 1.404551 0.925344 5 6 0 1.545154 2.152799 1.915360 6 1 0 2.121557 2.960568 1.473575 7 1 0 0.822668 2.459288 2.663416 8 6 0 2.054702 0.864822 1.930756 9 1 0 3.026366 0.660442 1.490120 10 1 0 1.738668 0.164604 2.695788 11 6 0 -0.001944 2.323055 0.271352 12 1 0 0.844552 2.238936 -0.400636 13 1 0 -0.396169 3.331065 0.375055 14 6 0 1.022659 -0.360224 0.314231 15 1 0 1.604936 0.246810 -0.369478 16 1 0 1.400391 -1.370131 0.454183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408888 0.000000 3 H 1.089119 2.147116 0.000000 4 H 2.146335 1.089089 2.429065 0.000000 5 C 3.214977 2.891961 4.026659 3.579076 0.000000 6 H 4.006963 3.538065 4.929039 4.265417 1.086234 7 H 3.500337 2.962834 4.131411 3.327804 1.084209 8 C 2.903750 3.219004 3.595551 4.031468 1.385193 9 H 3.549805 4.003438 4.286719 4.927620 2.145215 10 H 2.984795 3.520919 3.357046 4.156734 2.144629 11 C 2.440839 1.382627 3.394678 2.132435 2.263904 12 H 2.760030 2.148419 3.832258 3.084012 2.421178 13 H 3.418919 2.144288 4.271443 2.453274 2.744009 14 C 1.382750 2.441354 2.131630 3.394494 3.025211 15 H 2.148591 2.761050 3.083274 3.832970 2.976047 16 H 2.144696 3.419309 2.452222 4.270788 3.816678 6 7 8 9 10 6 H 0.000000 7 H 1.831424 0.000000 8 C 2.146074 2.144066 0.000000 9 H 2.471747 3.077134 1.086306 0.000000 10 H 3.075357 2.470967 1.084185 1.832391 0.000000 11 C 2.522106 2.533873 3.018254 3.663378 3.683277 12 H 2.379950 3.072043 2.964463 3.290428 3.832772 13 H 2.771815 2.735353 3.809111 4.482114 4.468759 14 C 3.685013 3.675366 2.275742 2.537581 2.541639 15 H 3.320877 3.834768 2.423903 2.376902 3.069283 16 H 4.507127 4.458579 2.757427 2.800033 2.737633 11 12 13 14 15 11 C 0.000000 12 H 1.084066 0.000000 13 H 1.087314 1.825877 0.000000 14 C 2.872566 2.701554 3.955046 0.000000 15 H 2.702502 2.132539 3.751183 1.083972 0.000000 16 H 3.954692 3.750338 5.033401 1.087281 1.826131 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 1.328977 0.693474 0.291551 2 6 0 1.315362 -0.715344 0.288133 3 1 0 1.881919 1.196907 1.083378 4 1 0 1.858176 -1.232037 1.078384 5 6 0 -1.575882 -0.682894 0.232529 6 1 0 -2.081264 -1.231600 -0.557037 7 1 0 -1.468376 -1.219038 1.168746 8 6 0 -1.573951 0.702265 0.222983 9 1 0 -2.068204 1.239995 -0.581145 10 1 0 -1.473972 1.251867 1.152176 11 6 0 0.431709 -1.436399 -0.493465 12 1 0 0.114305 -1.060472 -1.459452 13 1 0 0.368787 -2.516739 -0.387840 14 6 0 0.460028 1.436020 -0.486622 15 1 0 0.135911 1.071952 -1.454815 16 1 0 0.415263 2.516426 -0.373051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3423188 3.4627856 2.2582335 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0545495883 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000612 -0.000238 0.005611 Ang= -0.65 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543874917 A.U. after 12 cycles NFock= 12 Conv=0.70D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000513296 0.001238168 0.000043476 2 6 0.000147051 -0.001847003 -0.000096465 3 1 -0.000005321 0.000104478 0.000042176 4 1 0.000040839 0.000084097 -0.000060398 5 6 -0.000402374 0.000932156 0.000114476 6 1 0.000073941 -0.000051962 -0.000099928 7 1 0.000188889 0.000032440 0.000197644 8 6 0.000337741 -0.000765026 0.000023431 9 1 0.000047763 -0.000012734 0.000105127 10 1 -0.000093374 -0.000077473 -0.000138257 11 6 0.000109345 0.000456212 -0.000033529 12 1 -0.000109101 -0.000015745 -0.000059426 13 1 0.000000471 0.000023394 -0.000001140 14 6 0.000192310 -0.000071527 -0.000004484 15 1 -0.000017021 -0.000013317 0.000001513 16 1 0.000002137 -0.000016159 -0.000034215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001847003 RMS 0.000393500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001230069 RMS 0.000185070 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 17 18 19 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 --- -0.04427 0.00096 0.00637 0.01208 0.01270 Eigenvalues --- 0.01317 0.01603 0.02394 0.02497 0.03035 Eigenvalues --- 0.03143 0.03493 0.03678 0.04111 0.04564 Eigenvalues --- 0.05069 0.05497 0.05550 0.05833 0.06016 Eigenvalues --- 0.06240 0.07362 0.07443 0.08108 0.09105 Eigenvalues --- 0.11832 0.15280 0.16580 0.25150 0.29015 Eigenvalues --- 0.29419 0.29443 0.29578 0.29765 0.30063 Eigenvalues --- 0.36383 0.39371 0.39500 0.39653 0.40822 Eigenvalues --- 0.42911 0.46684 Eigenvectors required to have negative eigenvalues: R9 R12 D20 R1 D18 1 -0.58495 -0.57960 0.19764 -0.16925 -0.16276 D12 R8 D6 A28 D22 1 0.15579 0.14165 -0.13756 0.13226 0.11078 RFO step: Lambda0=2.411813624D-06 Lambda=-2.45260370D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00636345 RMS(Int)= 0.00002109 Iteration 2 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66241 -0.00123 0.00000 -0.00384 -0.00384 2.65857 R2 2.05814 -0.00006 0.00000 -0.00011 -0.00011 2.05803 R3 2.61302 0.00021 0.00000 0.00050 0.00051 2.61353 R4 2.05808 -0.00005 0.00000 -0.00003 -0.00003 2.05805 R5 2.61279 0.00052 0.00000 0.00115 0.00115 2.61394 R6 2.05268 0.00004 0.00000 0.00013 0.00013 2.05282 R7 2.04886 0.00002 0.00000 0.00000 0.00000 2.04886 R8 2.61764 0.00085 0.00000 0.00208 0.00207 2.61971 R9 4.27816 0.00024 0.00000 0.01471 0.01471 4.29287 R10 2.05282 0.00000 0.00000 -0.00008 -0.00008 2.05274 R11 2.04881 -0.00002 0.00000 -0.00008 -0.00008 2.04873 R12 4.30053 -0.00002 0.00000 -0.00317 -0.00317 4.29736 R13 2.04859 -0.00005 0.00000 -0.00010 -0.00010 2.04849 R14 2.05473 0.00002 0.00000 -0.00002 -0.00002 2.05471 R15 2.04841 -0.00002 0.00000 0.00001 0.00001 2.04842 R16 2.05466 0.00001 0.00000 0.00000 0.00000 2.05467 A1 2.05882 -0.00015 0.00000 -0.00091 -0.00092 2.05791 A2 2.12886 0.00016 0.00000 0.00108 0.00109 2.12995 A3 2.07142 0.00000 0.00000 -0.00032 -0.00032 2.07110 A4 2.05763 0.00005 0.00000 0.00076 0.00076 2.05838 A5 2.12826 0.00010 0.00000 0.00138 0.00138 2.12964 A6 2.07294 -0.00015 0.00000 -0.00205 -0.00205 2.07089 A7 2.00866 0.00003 0.00000 0.00124 0.00124 2.00990 A8 2.09529 0.00002 0.00000 -0.00148 -0.00148 2.09381 A9 1.58215 0.00013 0.00000 0.00167 0.00168 1.58383 A10 2.09475 -0.00007 0.00000 0.00035 0.00035 2.09510 A11 1.59519 0.00022 0.00000 0.00061 0.00062 1.59581 A12 1.90644 -0.00028 0.00000 -0.00216 -0.00219 1.90426 A13 2.09377 0.00005 0.00000 0.00026 0.00026 2.09404 A14 2.09571 0.00000 0.00000 0.00009 0.00010 2.09580 A15 1.90267 -0.00002 0.00000 0.00148 0.00145 1.90412 A16 2.01025 -0.00003 0.00000 -0.00021 -0.00021 2.01003 A17 1.58703 0.00002 0.00000 -0.00217 -0.00216 1.58487 A18 1.59217 -0.00005 0.00000 0.00020 0.00021 1.59238 A19 1.78431 0.00005 0.00000 0.00035 0.00034 1.78465 A20 2.10599 -0.00012 0.00000 -0.00031 -0.00031 2.10567 A21 2.09467 0.00008 0.00000 0.00054 0.00054 2.09521 A22 1.48137 0.00007 0.00000 -0.00304 -0.00304 1.47833 A23 1.82165 -0.00005 0.00000 0.00137 0.00138 1.82303 A24 1.99783 0.00000 0.00000 0.00022 0.00022 1.99805 A25 1.78548 0.00004 0.00000 -0.00089 -0.00090 1.78458 A26 2.10622 -0.00005 0.00000 -0.00052 -0.00051 2.10571 A27 2.09520 0.00003 0.00000 -0.00005 -0.00006 2.09515 A28 1.47362 0.00004 0.00000 0.00272 0.00271 1.47633 A29 1.82453 -0.00006 0.00000 -0.00072 -0.00071 1.82382 A30 1.99844 -0.00001 0.00000 0.00017 0.00017 1.99861 D1 0.00076 0.00000 0.00000 -0.00162 -0.00163 -0.00086 D2 2.90397 0.00000 0.00000 -0.00148 -0.00149 2.90248 D3 -2.90361 -0.00006 0.00000 -0.00083 -0.00082 -2.90443 D4 -0.00040 -0.00006 0.00000 -0.00069 -0.00069 -0.00108 D5 1.00674 0.00010 0.00000 0.00403 0.00402 1.01075 D6 -0.57794 0.00003 0.00000 0.00146 0.00146 -0.57649 D7 3.01420 0.00008 0.00000 0.00244 0.00243 3.01663 D8 -1.89599 0.00006 0.00000 0.00491 0.00490 -1.89108 D9 2.80252 -0.00001 0.00000 0.00234 0.00234 2.80486 D10 0.11148 0.00004 0.00000 0.00332 0.00331 0.11479 D11 -1.01563 -0.00004 0.00000 0.00394 0.00396 -1.01168 D12 0.57748 0.00005 0.00000 0.00048 0.00048 0.57796 D13 -3.01833 -0.00005 0.00000 0.00168 0.00169 -3.01664 D14 1.88556 -0.00002 0.00000 0.00446 0.00447 1.89003 D15 -2.80451 0.00007 0.00000 0.00100 0.00099 -2.80352 D16 -0.11713 -0.00003 0.00000 0.00220 0.00220 -0.11493 D17 -0.01265 0.00005 0.00000 0.01024 0.01024 -0.00242 D18 2.68102 0.00009 0.00000 0.01055 0.01055 2.69157 D19 -1.80372 0.00001 0.00000 0.01184 0.01185 -1.79188 D20 -2.70330 0.00009 0.00000 0.00964 0.00964 -2.69366 D21 -0.00963 0.00014 0.00000 0.00995 0.00995 0.00032 D22 1.78882 0.00006 0.00000 0.01125 0.01125 1.80006 D23 1.77557 0.00003 0.00000 0.01017 0.01016 1.78573 D24 -1.81395 0.00007 0.00000 0.01048 0.01048 -1.80347 D25 -0.01550 -0.00001 0.00000 0.01177 0.01177 -0.00373 D26 3.01406 -0.00012 0.00000 -0.01369 -0.01369 3.00037 D27 0.91445 -0.00002 0.00000 -0.01278 -0.01278 0.90167 D28 -1.07474 -0.00004 0.00000 -0.01229 -0.01229 -1.08703 D29 -1.25999 -0.00008 0.00000 -0.01238 -0.01238 -1.27237 D30 2.92358 0.00002 0.00000 -0.01146 -0.01146 2.91212 D31 0.93440 0.00000 0.00000 -0.01098 -0.01098 0.92342 D32 0.87951 -0.00013 0.00000 -0.01229 -0.01228 0.86723 D33 -1.22010 -0.00003 0.00000 -0.01137 -0.01137 -1.23147 D34 3.07390 -0.00005 0.00000 -0.01089 -0.01088 3.06302 D35 -0.85035 0.00008 0.00000 -0.01012 -0.01013 -0.86048 D36 1.24799 0.00004 0.00000 -0.01013 -0.01013 1.23786 D37 -3.04721 0.00005 0.00000 -0.00930 -0.00931 -3.05652 D38 -2.98441 0.00002 0.00000 -0.00985 -0.00985 -2.99426 D39 -0.88608 -0.00002 0.00000 -0.00985 -0.00986 -0.89593 D40 1.10191 -0.00001 0.00000 -0.00903 -0.00903 1.09288 D41 1.28797 0.00005 0.00000 -0.00957 -0.00958 1.27840 D42 -2.89688 0.00001 0.00000 -0.00958 -0.00958 -2.90646 D43 -0.90889 0.00002 0.00000 -0.00876 -0.00876 -0.91764 Item Value Threshold Converged? Maximum Force 0.001230 0.000015 NO RMS Force 0.000185 0.000010 NO Maximum Displacement 0.020770 0.000060 NO RMS Displacement 0.006364 0.000040 NO Predicted change in Energy=-1.109995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311116 -0.082561 0.540838 2 6 0 -0.816791 1.230102 0.519655 3 1 0 -0.941407 -0.864923 0.961193 4 1 0 -1.813834 1.399374 0.923803 5 6 0 1.550717 2.154591 1.915323 6 1 0 2.131609 2.955572 1.466939 7 1 0 0.833370 2.469324 2.664904 8 6 0 2.052141 0.862295 1.933989 9 1 0 3.024504 0.651016 1.498288 10 1 0 1.727677 0.164513 2.697659 11 6 0 -0.007424 2.323900 0.270910 12 1 0 0.839181 2.243357 -0.401294 13 1 0 -0.404886 3.330455 0.376289 14 6 0 1.024948 -0.357835 0.313021 15 1 0 1.605932 0.251132 -0.370081 16 1 0 1.403927 -1.367542 0.451041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406855 0.000000 3 H 1.089062 2.144672 0.000000 4 H 2.144984 1.089075 2.426843 0.000000 5 C 3.218770 2.899596 4.029704 3.587990 0.000000 6 H 4.006846 3.545089 4.929036 4.275895 1.086304 7 H 3.511925 2.976708 4.143629 3.344236 1.084211 8 C 2.901483 3.219688 3.590396 4.031711 1.386291 9 H 3.546999 4.006071 4.279602 4.929461 2.146323 10 H 2.978187 3.514754 3.346500 4.148946 2.145641 11 C 2.440521 1.383236 3.393731 2.131698 2.271687 12 H 2.760559 2.148738 3.832528 3.083291 2.425052 13 H 3.418266 2.145158 4.269797 2.452342 2.752393 14 C 1.383019 2.440541 2.131623 3.394042 3.025903 15 H 2.148533 2.760362 3.083310 3.832414 2.974774 16 H 2.144903 3.418194 2.452238 4.270048 3.817210 6 7 8 9 10 6 H 0.000000 7 H 1.832207 0.000000 8 C 2.146220 2.145269 0.000000 9 H 2.471684 3.077060 1.086262 0.000000 10 H 3.076986 2.472451 1.084144 1.832194 0.000000 11 C 2.530802 2.541513 3.023893 3.673906 3.682749 12 H 2.380738 3.074518 2.971893 3.304481 3.835952 13 H 2.786371 2.740909 3.815131 4.494328 4.467636 14 C 3.678980 3.682510 2.274067 2.533942 2.540309 15 H 3.311341 3.837754 2.425152 2.379717 3.071376 16 H 4.500098 4.466347 2.755266 2.792413 2.738484 11 12 13 14 15 11 C 0.000000 12 H 1.084014 0.000000 13 H 1.087305 1.825957 0.000000 14 C 2.873894 2.703877 3.956249 0.000000 15 H 2.703730 2.134910 3.752691 1.083979 0.000000 16 H 3.956147 3.752865 5.034736 1.087282 1.826239 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 1.324233 0.700784 0.290774 2 6 0 1.321362 -0.706068 0.289717 3 1 0 1.872093 1.208833 1.083108 4 1 0 1.867692 -1.218005 1.080621 5 6 0 -1.577549 -0.690716 0.228594 6 1 0 -2.077610 -1.234410 -0.567894 7 1 0 -1.475512 -1.231842 1.162555 8 6 0 -1.576523 0.695572 0.226047 9 1 0 -2.073768 1.237265 -0.573503 10 1 0 -1.473428 1.240602 1.157541 11 6 0 0.443880 -1.437088 -0.490652 12 1 0 0.124139 -1.066377 -1.457826 13 1 0 0.388728 -2.517500 -0.381556 14 6 0 0.450897 1.436797 -0.489168 15 1 0 0.129536 1.068525 -1.456698 16 1 0 0.400328 2.517222 -0.378226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406469 3.4566495 2.2552217 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9699741091 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000341 0.000305 -0.002713 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543885067 A.U. after 12 cycles NFock= 12 Conv=0.47D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143289 -0.000291037 0.000030767 2 6 -0.000013882 0.000452909 -0.000008968 3 1 -0.000008073 -0.000034482 -0.000032770 4 1 0.000002534 -0.000016838 0.000008841 5 6 0.000156951 -0.000255959 -0.000003953 6 1 -0.000009022 -0.000016520 -0.000003693 7 1 -0.000031851 -0.000003281 -0.000038584 8 6 -0.000117787 0.000231222 -0.000013701 9 1 0.000005479 -0.000000843 -0.000014095 10 1 -0.000014311 0.000017726 0.000029617 11 6 -0.000084362 -0.000047654 0.000005513 12 1 0.000004750 -0.000004209 0.000032126 13 1 -0.000027796 -0.000015336 0.000009254 14 6 -0.000022921 0.000002483 -0.000013416 15 1 0.000004463 -0.000024408 -0.000001154 16 1 0.000012537 0.000006228 0.000014217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452909 RMS 0.000101014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335555 RMS 0.000050771 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 17 18 19 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 --- -0.04289 -0.00036 0.00714 0.01174 0.01285 Eigenvalues --- 0.01470 0.01596 0.02437 0.02496 0.02985 Eigenvalues --- 0.03169 0.03462 0.03665 0.04131 0.04567 Eigenvalues --- 0.05100 0.05503 0.05514 0.05775 0.06012 Eigenvalues --- 0.06243 0.07370 0.07451 0.08135 0.09183 Eigenvalues --- 0.11912 0.15551 0.16571 0.25685 0.29015 Eigenvalues --- 0.29420 0.29443 0.29578 0.29766 0.30086 Eigenvalues --- 0.36458 0.39371 0.39502 0.39655 0.40854 Eigenvalues --- 0.42947 0.46697 Eigenvectors required to have negative eigenvalues: R9 R12 D20 D18 R1 1 -0.59290 -0.57803 0.18534 -0.17876 -0.16803 D12 D6 R8 A28 D9 1 0.15160 -0.14375 0.13310 0.13067 -0.11272 RFO step: Lambda0=2.615112075D-07 Lambda=-3.64113679D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08373362 RMS(Int)= 0.00367054 Iteration 2 RMS(Cart)= 0.00460290 RMS(Int)= 0.00123738 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00123738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65857 0.00034 0.00000 0.01891 0.01962 2.67819 R2 2.05803 0.00002 0.00000 0.00028 0.00028 2.05831 R3 2.61353 -0.00003 0.00000 0.00098 0.00096 2.61449 R4 2.05805 0.00000 0.00000 0.00044 0.00044 2.05849 R5 2.61394 -0.00015 0.00000 -0.00848 -0.00771 2.60623 R6 2.05282 -0.00002 0.00000 -0.00056 -0.00056 2.05226 R7 2.04886 -0.00001 0.00000 -0.00151 -0.00151 2.04735 R8 2.61971 -0.00025 0.00000 -0.01250 -0.01327 2.60644 R9 4.29287 -0.00001 0.00000 0.00518 0.00490 4.29777 R10 2.05274 0.00001 0.00000 0.00052 0.00052 2.05326 R11 2.04873 0.00001 0.00000 0.00236 0.00236 2.05109 R12 4.29736 -0.00001 0.00000 -0.09819 -0.09834 4.19902 R13 2.04849 -0.00002 0.00000 -0.00070 -0.00070 2.04779 R14 2.05471 0.00000 0.00000 -0.00014 -0.00014 2.05457 R15 2.04842 -0.00001 0.00000 0.00047 0.00047 2.04889 R16 2.05467 0.00000 0.00000 0.00057 0.00057 2.05524 A1 2.05791 0.00002 0.00000 0.00681 0.00714 2.06504 A2 2.12995 -0.00001 0.00000 -0.00912 -0.01015 2.11980 A3 2.07110 -0.00001 0.00000 0.00241 0.00295 2.07405 A4 2.05838 -0.00002 0.00000 -0.00444 -0.00461 2.05377 A5 2.12964 0.00000 0.00000 0.00516 0.00501 2.13464 A6 2.07089 0.00002 0.00000 0.00277 0.00280 2.07369 A7 2.00990 0.00000 0.00000 -0.00057 -0.00044 2.00946 A8 2.09381 0.00000 0.00000 -0.00320 -0.00339 2.09042 A9 1.58383 -0.00003 0.00000 0.02867 0.03138 1.61521 A10 2.09510 0.00000 0.00000 0.01146 0.01187 2.10697 A11 1.59581 -0.00006 0.00000 -0.05860 -0.05641 1.53940 A12 1.90426 0.00008 0.00000 0.01072 0.00488 1.90914 A13 2.09404 0.00000 0.00000 0.00049 0.00084 2.09488 A14 2.09580 -0.00002 0.00000 -0.01228 -0.01264 2.08317 A15 1.90412 0.00003 0.00000 0.00188 -0.00391 1.90021 A16 2.01003 0.00001 0.00000 -0.00314 -0.00322 2.00682 A17 1.58487 -0.00002 0.00000 -0.02796 -0.02589 1.55898 A18 1.59238 0.00000 0.00000 0.06128 0.06408 1.65646 A19 1.78465 -0.00004 0.00000 0.01331 0.01063 1.79528 A20 2.10567 0.00001 0.00000 0.00906 0.00939 2.11507 A21 2.09521 -0.00001 0.00000 -0.00932 -0.00924 2.08597 A22 1.47833 -0.00002 0.00000 -0.03034 -0.03014 1.44819 A23 1.82303 0.00004 0.00000 0.00839 0.01030 1.83332 A24 1.99805 0.00001 0.00000 0.00391 0.00385 2.00190 A25 1.78458 -0.00004 0.00000 -0.00685 -0.00885 1.77573 A26 2.10571 0.00002 0.00000 -0.00476 -0.00508 2.10062 A27 2.09515 0.00000 0.00000 0.00156 0.00212 2.09727 A28 1.47633 0.00000 0.00000 0.02942 0.02940 1.50573 A29 1.82382 0.00003 0.00000 -0.00376 -0.00227 1.82155 A30 1.99861 -0.00001 0.00000 -0.00447 -0.00462 1.99399 D1 -0.00086 0.00001 0.00000 0.01902 0.01906 0.01819 D2 2.90248 0.00000 0.00000 0.03621 0.03533 2.93781 D3 -2.90443 0.00002 0.00000 0.01809 0.01885 -2.88558 D4 -0.00108 0.00001 0.00000 0.03527 0.03512 0.03404 D5 1.01075 -0.00003 0.00000 0.01070 0.00902 1.01977 D6 -0.57649 -0.00001 0.00000 -0.01898 -0.01933 -0.59581 D7 3.01663 -0.00003 0.00000 0.00169 0.00071 3.01734 D8 -1.89108 -0.00003 0.00000 0.00920 0.00827 -1.88281 D9 2.80486 -0.00001 0.00000 -0.02048 -0.02007 2.78479 D10 0.11479 -0.00003 0.00000 0.00019 -0.00003 0.11476 D11 -1.01168 0.00004 0.00000 0.02973 0.03146 -0.98022 D12 0.57796 -0.00001 0.00000 0.00381 0.00418 0.58214 D13 -3.01664 0.00002 0.00000 0.01405 0.01538 -3.00126 D14 1.89003 0.00002 0.00000 0.04609 0.04695 1.93697 D15 -2.80352 -0.00002 0.00000 0.02017 0.01967 -2.78385 D16 -0.11493 0.00000 0.00000 0.03041 0.03087 -0.08407 D17 -0.00242 0.00000 0.00000 0.10055 0.10059 0.09818 D18 2.69157 -0.00001 0.00000 0.06185 0.06344 2.75501 D19 -1.79188 0.00001 0.00000 0.13404 0.13505 -1.65683 D20 -2.69366 -0.00001 0.00000 0.08131 0.07985 -2.61381 D21 0.00032 -0.00002 0.00000 0.04262 0.04270 0.04302 D22 1.80006 0.00000 0.00000 0.11480 0.11430 1.91437 D23 1.78573 0.00002 0.00000 0.14201 0.14162 1.92736 D24 -1.80347 0.00000 0.00000 0.10332 0.10447 -1.69899 D25 -0.00373 0.00002 0.00000 0.17550 0.17608 0.17235 D26 3.00037 0.00000 0.00000 -0.15155 -0.15090 2.84947 D27 0.90167 0.00000 0.00000 -0.15509 -0.15470 0.74697 D28 -1.08703 -0.00001 0.00000 -0.15194 -0.15143 -1.23846 D29 -1.27237 0.00000 0.00000 -0.15268 -0.15273 -1.42510 D30 2.91212 0.00000 0.00000 -0.15623 -0.15654 2.75558 D31 0.92342 -0.00001 0.00000 -0.15307 -0.15326 0.77015 D32 0.86723 0.00000 0.00000 -0.16256 -0.16203 0.70520 D33 -1.23147 0.00000 0.00000 -0.16610 -0.16583 -1.39730 D34 3.06302 -0.00001 0.00000 -0.16295 -0.16256 2.90045 D35 -0.86048 -0.00001 0.00000 -0.15628 -0.15586 -1.01634 D36 1.23786 0.00001 0.00000 -0.15550 -0.15548 1.08238 D37 -3.05652 0.00000 0.00000 -0.15308 -0.15308 3.07359 D38 -2.99426 -0.00001 0.00000 -0.14556 -0.14541 -3.13967 D39 -0.89593 0.00001 0.00000 -0.14478 -0.14503 -1.04096 D40 1.09288 0.00000 0.00000 -0.14236 -0.14263 0.95026 D41 1.27840 -0.00002 0.00000 -0.14314 -0.14233 1.13607 D42 -2.90646 0.00000 0.00000 -0.14236 -0.14195 -3.04840 D43 -0.91764 -0.00001 0.00000 -0.13994 -0.13955 -1.05719 Item Value Threshold Converged? Maximum Force 0.000336 0.000015 NO RMS Force 0.000051 0.000010 NO Maximum Displacement 0.281546 0.000060 NO RMS Displacement 0.083642 0.000040 NO Predicted change in Energy=-1.327664D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285436 -0.094833 0.527521 2 6 0 -0.820965 1.217236 0.543162 3 1 0 -0.899426 -0.908123 0.912166 4 1 0 -1.819474 1.351191 0.957439 5 6 0 1.600785 2.151241 1.859837 6 1 0 2.235592 2.864185 1.342007 7 1 0 0.918170 2.582696 2.582098 8 6 0 1.992394 0.832590 1.960754 9 1 0 2.972590 0.527712 1.604620 10 1 0 1.578689 0.213606 2.750552 11 6 0 -0.046255 2.332470 0.302027 12 1 0 0.787177 2.297844 -0.389691 13 1 0 -0.470190 3.322132 0.453442 14 6 0 1.061244 -0.322385 0.306550 15 1 0 1.622781 0.319452 -0.362978 16 1 0 1.470870 -1.324244 0.412971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417237 0.000000 3 H 1.089209 2.158581 0.000000 4 H 2.151532 1.089307 2.439885 0.000000 5 C 3.221451 2.910476 4.063108 3.626648 0.000000 6 H 3.971744 3.562742 4.923759 4.345181 1.086009 7 H 3.583171 3.007712 4.275295 3.413330 1.083410 8 C 2.846538 3.173721 3.534436 3.975667 1.379268 9 H 3.487468 3.999149 4.187316 4.905185 2.140755 10 H 2.917527 3.411478 3.283138 4.007103 2.132673 11 C 2.449460 1.379155 3.406114 2.129972 2.274282 12 H 2.777891 2.150360 3.849375 3.083105 2.396628 13 H 3.422757 2.135808 4.276649 2.441144 2.763670 14 C 1.383529 2.443180 2.134030 3.394562 2.970292 15 H 2.146139 2.756629 3.081308 3.828461 2.880424 16 H 2.146901 3.424701 2.457774 4.275601 3.766868 6 7 8 9 10 6 H 0.000000 7 H 1.831027 0.000000 8 C 2.137608 2.145436 0.000000 9 H 2.463988 3.065789 1.086539 0.000000 10 H 3.072636 2.465209 1.085391 1.831606 0.000000 11 C 2.563416 2.488263 3.026071 3.750643 3.622887 12 H 2.327536 2.988282 3.020614 3.447706 3.851190 13 H 2.884531 2.646788 3.812365 4.581127 4.374649 14 C 3.550422 3.692978 2.222027 2.461889 2.555031 15 H 3.123808 3.780506 2.408248 2.395161 3.115641 16 H 4.357849 4.502752 2.705468 2.665508 2.800159 11 12 13 14 15 11 C 0.000000 12 H 1.083642 0.000000 13 H 1.087233 1.827842 0.000000 14 C 2.876601 2.724971 3.955928 0.000000 15 H 2.698177 2.147787 3.750088 1.084226 0.000000 16 H 3.960497 3.772430 5.035688 1.087584 1.823982 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 1.291635 0.763286 0.260235 2 6 0 1.342843 -0.652370 0.303318 3 1 0 1.840994 1.323414 1.015773 4 1 0 1.918395 -1.113613 1.104932 5 6 0 -1.563553 -0.725710 0.167837 6 1 0 -2.035175 -1.183985 -0.696439 7 1 0 -1.485254 -1.362399 1.040920 8 6 0 -1.552355 0.647725 0.294063 9 1 0 -2.092051 1.263777 -0.419922 10 1 0 -1.423494 1.090750 1.276507 11 6 0 0.503363 -1.443638 -0.452485 12 1 0 0.171315 -1.130545 -1.435337 13 1 0 0.489485 -2.518461 -0.289271 14 6 0 0.362295 1.428725 -0.519298 15 1 0 0.046227 1.013322 -1.469607 16 1 0 0.264197 2.509630 -0.449579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3466042 3.5100476 2.2768705 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6089474600 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.002214 -0.003082 -0.017279 Ang= 2.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543187680 A.U. after 15 cycles NFock= 15 Conv=0.56D-09 -V/T= 2.0102 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 -0.004858247 0.008283196 -0.000464086 2 6 0.000090452 -0.011995499 -0.000693720 3 1 -0.000001926 0.000819941 0.000653986 4 1 0.000233200 0.000061668 0.000103812 5 6 -0.003174406 0.008216564 -0.000094898 6 1 0.000330707 0.000687984 0.000430286 7 1 0.000516555 -0.000314041 0.000958978 8 6 0.002934920 -0.007458543 0.000377669 9 1 -0.000022020 0.000231963 0.000193127 10 1 0.000453046 -0.000664897 -0.000665336 11 6 0.002238200 0.002103525 -0.000064320 12 1 -0.000585447 -0.000396042 -0.000775921 13 1 0.000634823 0.000429776 -0.000461869 14 6 0.001412409 0.000255010 0.000798178 15 1 0.000254652 -0.000072622 -0.000124607 16 1 -0.000456918 -0.000187983 -0.000171279 ------------------------------------------------------------------- Cartesian Forces: Max 0.011995499 RMS 0.002878062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008999790 RMS 0.001445622 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 19 20 21 25 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 --- -0.03963 0.00159 0.00748 0.01156 0.01284 Eigenvalues --- 0.01449 0.01585 0.02454 0.02524 0.03014 Eigenvalues --- 0.03207 0.03452 0.03669 0.04180 0.04616 Eigenvalues --- 0.05109 0.05506 0.05581 0.05762 0.05973 Eigenvalues --- 0.06280 0.07369 0.07451 0.08094 0.09137 Eigenvalues --- 0.11992 0.15407 0.16583 0.26576 0.29015 Eigenvalues --- 0.29419 0.29445 0.29574 0.29770 0.30102 Eigenvalues --- 0.36343 0.39371 0.39509 0.39661 0.40859 Eigenvalues --- 0.43045 0.46588 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D12 R1 1 0.58236 0.56465 -0.20115 -0.18446 0.16030 D18 D15 D6 R8 D9 1 0.15665 -0.15365 0.15174 -0.14447 0.13988 RFO step: Lambda0=2.308549849D-04 Lambda=-1.27006849D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04772381 RMS(Int)= 0.00117860 Iteration 2 RMS(Cart)= 0.00147095 RMS(Int)= 0.00039463 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00039462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67819 -0.00900 0.00000 -0.02049 -0.02024 2.65795 R2 2.05831 -0.00038 0.00000 -0.00047 -0.00047 2.05783 R3 2.61449 0.00196 0.00000 0.00017 0.00010 2.61460 R4 2.05849 -0.00017 0.00000 -0.00029 -0.00029 2.05820 R5 2.60623 0.00418 0.00000 0.00683 0.00716 2.61338 R6 2.05226 0.00044 0.00000 0.00079 0.00079 2.05305 R7 2.04735 0.00019 0.00000 0.00106 0.00106 2.04841 R8 2.60644 0.00775 0.00000 0.01425 0.01399 2.62043 R9 4.29777 0.00104 0.00000 0.03379 0.03371 4.33148 R10 2.05326 -0.00015 0.00000 -0.00066 -0.00066 2.05260 R11 2.05109 -0.00028 0.00000 -0.00190 -0.00190 2.04920 R12 4.19902 -0.00010 0.00000 0.06914 0.06907 4.26809 R13 2.04779 0.00006 0.00000 0.00035 0.00035 2.04813 R14 2.05457 0.00008 0.00000 0.00010 0.00010 2.05467 R15 2.04889 0.00017 0.00000 -0.00028 -0.00028 2.04861 R16 2.05524 -0.00002 0.00000 -0.00036 -0.00036 2.05488 A1 2.06504 -0.00083 0.00000 -0.00710 -0.00690 2.05815 A2 2.11980 0.00070 0.00000 0.00942 0.00892 2.12871 A3 2.07405 0.00017 0.00000 -0.00261 -0.00235 2.07170 A4 2.05377 0.00000 0.00000 0.00296 0.00294 2.05671 A5 2.13464 0.00023 0.00000 -0.00050 -0.00060 2.13404 A6 2.07369 -0.00023 0.00000 -0.00448 -0.00445 2.06923 A7 2.00946 -0.00007 0.00000 0.00196 0.00202 2.01148 A8 2.09042 0.00031 0.00000 0.00218 0.00211 2.09253 A9 1.61521 0.00085 0.00000 -0.01754 -0.01660 1.59861 A10 2.10697 -0.00031 0.00000 -0.00786 -0.00772 2.09925 A11 1.53940 0.00159 0.00000 0.03316 0.03375 1.57315 A12 1.90914 -0.00213 0.00000 -0.00549 -0.00731 1.90183 A13 2.09488 0.00014 0.00000 0.00088 0.00101 2.09589 A14 2.08317 0.00035 0.00000 0.00903 0.00884 2.09200 A15 1.90021 -0.00073 0.00000 0.00679 0.00499 1.90520 A16 2.00682 -0.00032 0.00000 0.00143 0.00132 2.00814 A17 1.55898 0.00066 0.00000 0.01247 0.01299 1.57196 A18 1.65646 -0.00031 0.00000 -0.04458 -0.04357 1.61289 A19 1.79528 0.00105 0.00000 -0.00566 -0.00650 1.78878 A20 2.11507 -0.00043 0.00000 -0.00499 -0.00490 2.11017 A21 2.08597 0.00026 0.00000 0.00711 0.00715 2.09312 A22 1.44819 0.00056 0.00000 0.01413 0.01423 1.46242 A23 1.83332 -0.00095 0.00000 -0.00699 -0.00642 1.82690 A24 2.00190 -0.00017 0.00000 -0.00301 -0.00302 1.99888 A25 1.77573 0.00106 0.00000 0.00704 0.00641 1.78214 A26 2.10062 -0.00025 0.00000 0.00316 0.00299 2.10361 A27 2.09727 -0.00009 0.00000 -0.00130 -0.00104 2.09623 A28 1.50573 0.00014 0.00000 -0.01749 -0.01746 1.48827 A29 1.82155 -0.00064 0.00000 -0.00042 0.00001 1.82156 A30 1.99399 0.00007 0.00000 0.00270 0.00263 1.99661 D1 0.01819 0.00003 0.00000 -0.01282 -0.01280 0.00539 D2 2.93781 0.00002 0.00000 -0.02384 -0.02410 2.91372 D3 -2.88558 -0.00017 0.00000 -0.01101 -0.01081 -2.89639 D4 0.03404 -0.00018 0.00000 -0.02203 -0.02210 0.01193 D5 1.01977 0.00082 0.00000 0.00060 0.00014 1.01992 D6 -0.59581 0.00008 0.00000 0.01635 0.01628 -0.57953 D7 3.01734 0.00074 0.00000 0.00459 0.00434 3.02169 D8 -1.88281 0.00074 0.00000 0.00300 0.00274 -1.88008 D9 2.78479 0.00001 0.00000 0.01875 0.01888 2.80366 D10 0.11476 0.00067 0.00000 0.00699 0.00694 0.12169 D11 -0.98022 -0.00067 0.00000 -0.01681 -0.01635 -0.99657 D12 0.58214 0.00053 0.00000 -0.00452 -0.00444 0.57770 D13 -3.00126 -0.00038 0.00000 -0.00753 -0.00715 -3.00841 D14 1.93697 -0.00065 0.00000 -0.02704 -0.02682 1.91015 D15 -2.78385 0.00055 0.00000 -0.01475 -0.01491 -2.79876 D16 -0.08407 -0.00036 0.00000 -0.01777 -0.01762 -0.10169 D17 0.09818 -0.00003 0.00000 -0.05440 -0.05438 0.04379 D18 2.75501 0.00027 0.00000 -0.02785 -0.02734 2.72767 D19 -1.65683 -0.00045 0.00000 -0.07471 -0.07431 -1.73114 D20 -2.61381 0.00018 0.00000 -0.04495 -0.04541 -2.65922 D21 0.04302 0.00048 0.00000 -0.01840 -0.01837 0.02465 D22 1.91437 -0.00023 0.00000 -0.06527 -0.06534 1.84902 D23 1.92736 -0.00026 0.00000 -0.07917 -0.07916 1.84820 D24 -1.69899 0.00005 0.00000 -0.05262 -0.05212 -1.75111 D25 0.17235 -0.00067 0.00000 -0.09948 -0.09909 0.07326 D26 2.84947 0.00003 0.00000 0.08126 0.08149 2.93096 D27 0.74697 0.00036 0.00000 0.08361 0.08375 0.83072 D28 -1.23846 0.00039 0.00000 0.08323 0.08341 -1.15505 D29 -1.42510 -0.00001 0.00000 0.08461 0.08461 -1.34050 D30 2.75558 0.00033 0.00000 0.08696 0.08687 2.84245 D31 0.77015 0.00036 0.00000 0.08658 0.08653 0.85668 D32 0.70520 -0.00010 0.00000 0.08826 0.08837 0.79357 D33 -1.39730 0.00024 0.00000 0.09061 0.09063 -1.30667 D34 2.90045 0.00026 0.00000 0.09023 0.09029 2.99075 D35 -1.01634 0.00054 0.00000 0.08765 0.08795 -0.92839 D36 1.08238 0.00036 0.00000 0.08765 0.08773 1.17011 D37 3.07359 0.00044 0.00000 0.08603 0.08612 -3.12347 D38 -3.13967 0.00028 0.00000 0.08044 0.08059 -3.05908 D39 -1.04096 0.00010 0.00000 0.08045 0.08038 -0.96058 D40 0.95026 0.00017 0.00000 0.07882 0.07877 1.02902 D41 1.13607 0.00055 0.00000 0.07910 0.07943 1.21549 D42 -3.04840 0.00037 0.00000 0.07911 0.07921 -2.96919 D43 -1.05719 0.00044 0.00000 0.07748 0.07760 -0.97959 Item Value Threshold Converged? Maximum Force 0.009000 0.000015 NO RMS Force 0.001446 0.000010 NO Maximum Displacement 0.159613 0.000060 NO RMS Displacement 0.047696 0.000040 NO Predicted change in Energy=-6.279959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301771 -0.086668 0.533663 2 6 0 -0.821814 1.220161 0.525046 3 1 0 -0.924143 -0.880478 0.943963 4 1 0 -1.819517 1.373288 0.934188 5 6 0 1.580241 2.158475 1.898765 6 1 0 2.186354 2.921570 1.418524 7 1 0 0.877789 2.523993 2.639000 8 6 0 2.031746 0.848380 1.950312 9 1 0 3.007598 0.592528 1.547741 10 1 0 1.663153 0.180156 2.720710 11 6 0 -0.031485 2.327764 0.277812 12 1 0 0.811615 2.269726 -0.400782 13 1 0 -0.443092 3.326447 0.401908 14 6 0 1.039050 -0.342967 0.308236 15 1 0 1.612765 0.280522 -0.368034 16 1 0 1.430058 -1.350124 0.431424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406527 0.000000 3 H 1.088958 2.144446 0.000000 4 H 2.143698 1.089154 2.425129 0.000000 5 C 3.232048 2.921884 4.052014 3.620121 0.000000 6 H 4.002904 3.569618 4.935177 4.321893 1.086425 7 H 3.555187 3.009557 4.208388 3.392044 1.083970 8 C 2.885570 3.211294 3.569170 4.017494 1.386673 9 H 3.527263 4.013007 4.241802 4.928192 2.147733 10 H 2.952169 3.475286 3.312986 4.091970 2.143878 11 C 2.442947 1.382941 3.396088 2.130472 2.292118 12 H 2.768647 2.151007 3.839919 3.083602 2.427154 13 H 3.418579 2.143603 4.268894 2.447999 2.774638 14 C 1.383585 2.439915 2.132415 3.392455 3.013284 15 H 2.147867 2.758203 3.083044 3.830206 2.943831 16 H 2.146161 3.418487 2.454695 4.269599 3.806035 6 7 8 9 10 6 H 0.000000 7 H 1.833023 0.000000 8 C 2.145884 2.147926 0.000000 9 H 2.472969 3.075303 1.086191 0.000000 10 H 3.079737 2.473266 1.084388 1.831240 0.000000 11 C 2.563716 2.537813 3.040190 3.722874 3.667665 12 H 2.371641 3.051115 3.006092 3.381135 3.851640 13 H 2.848055 2.719051 3.829255 4.549122 4.439849 14 C 3.634040 3.698368 2.258577 2.507331 2.546212 15 H 3.239742 3.823036 2.423373 2.390209 3.090785 16 H 4.449013 4.493014 2.739063 2.740199 2.763498 11 12 13 14 15 11 C 0.000000 12 H 1.083825 0.000000 13 H 1.087285 1.826270 0.000000 14 C 2.877459 2.716725 3.958550 0.000000 15 H 2.704048 2.144725 3.754599 1.084080 0.000000 16 H 3.960626 3.765415 5.037844 1.087395 1.825245 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 1.307450 0.733806 0.279539 2 6 0 1.340048 -0.672224 0.297843 3 1 0 1.847613 1.266623 1.060666 4 1 0 1.900079 -1.157682 1.095937 5 6 0 -1.579907 -0.716434 0.201355 6 1 0 -2.062686 -1.226437 -0.627585 7 1 0 -1.489046 -1.297478 1.111916 8 6 0 -1.577276 0.669274 0.253029 9 1 0 -2.091855 1.243653 -0.511895 10 1 0 -1.460892 1.173845 1.205793 11 6 0 0.487412 -1.440691 -0.473517 12 1 0 0.158793 -1.099382 -1.448297 13 1 0 0.458615 -2.519316 -0.339624 14 6 0 0.408109 1.435520 -0.503463 15 1 0 0.091607 1.044236 -1.463646 16 1 0 0.332754 2.516436 -0.411983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3383056 3.4511163 2.2511151 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8730054643 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.000757 0.002836 0.006905 Ang= -0.86 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543797940 A.U. after 14 cycles NFock= 14 Conv=0.33D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000456063 -0.000541603 -0.000088356 2 6 -0.000063508 0.001092184 -0.000044904 3 1 0.000030879 -0.000044709 0.000101137 4 1 0.000018363 0.000005883 0.000057663 5 6 0.000152135 -0.000916073 0.000237376 6 1 -0.000118460 0.000078170 0.000100108 7 1 -0.000137258 -0.000208952 -0.000054053 8 6 -0.000086273 0.000929127 0.000011560 9 1 -0.000032985 0.000170684 -0.000251502 10 1 0.000108425 -0.000058043 0.000037515 11 6 -0.000163235 -0.000197604 -0.000047007 12 1 0.000038614 -0.000299840 0.000026395 13 1 0.000106155 0.000035907 -0.000098658 14 6 -0.000224093 -0.000044376 -0.000164207 15 1 0.000085026 0.000031199 0.000064777 16 1 -0.000169846 -0.000031956 0.000112156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092184 RMS 0.000289983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000943659 RMS 0.000153685 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 17 18 19 20 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 --- -0.04410 0.00152 0.00723 0.01183 0.01270 Eigenvalues --- 0.01451 0.01599 0.02461 0.02559 0.03021 Eigenvalues --- 0.03212 0.03466 0.03674 0.04193 0.04614 Eigenvalues --- 0.05129 0.05502 0.05653 0.05804 0.05983 Eigenvalues --- 0.06293 0.07360 0.07454 0.08118 0.09240 Eigenvalues --- 0.12045 0.15602 0.16576 0.27809 0.29015 Eigenvalues --- 0.29420 0.29446 0.29578 0.29773 0.30213 Eigenvalues --- 0.36438 0.39371 0.39510 0.39664 0.40890 Eigenvalues --- 0.43053 0.46620 Eigenvectors required to have negative eigenvalues: R9 R12 D20 D12 R1 1 0.58558 0.56474 -0.20227 -0.19583 0.16360 D15 R8 D18 D6 D9 1 -0.15953 -0.14777 0.14499 0.14081 0.12429 RFO step: Lambda0=3.562624676D-06 Lambda=-1.86175263D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03595547 RMS(Int)= 0.00066889 Iteration 2 RMS(Cart)= 0.00083667 RMS(Int)= 0.00022402 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00022402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65795 0.00060 0.00000 0.00150 0.00160 2.65955 R2 2.05783 0.00005 0.00000 0.00041 0.00041 2.05825 R3 2.61460 -0.00028 0.00000 -0.00079 -0.00066 2.61393 R4 2.05820 0.00001 0.00000 -0.00020 -0.00020 2.05801 R5 2.61338 -0.00051 0.00000 -0.00056 -0.00058 2.61280 R6 2.05305 -0.00006 0.00000 -0.00060 -0.00060 2.05244 R7 2.04841 -0.00002 0.00000 0.00027 0.00027 2.04867 R8 2.62043 -0.00094 0.00000 -0.00303 -0.00314 2.61729 R9 4.33148 -0.00005 0.00000 -0.04324 -0.04329 4.28819 R10 2.05260 0.00002 0.00000 0.00058 0.00058 2.05318 R11 2.04920 0.00003 0.00000 -0.00005 -0.00005 2.04915 R12 4.26809 0.00006 0.00000 0.01177 0.01175 4.27984 R13 2.04813 0.00003 0.00000 0.00022 0.00022 2.04836 R14 2.05467 -0.00002 0.00000 -0.00011 -0.00011 2.05457 R15 2.04861 0.00002 0.00000 -0.00012 -0.00012 2.04849 R16 2.05488 -0.00002 0.00000 -0.00023 -0.00023 2.05465 A1 2.05815 0.00009 0.00000 0.00137 0.00130 2.05945 A2 2.12871 -0.00009 0.00000 0.00037 0.00041 2.12913 A3 2.07170 0.00000 0.00000 -0.00167 -0.00168 2.07002 A4 2.05671 0.00005 0.00000 0.00217 0.00218 2.05889 A5 2.13404 -0.00008 0.00000 -0.00478 -0.00490 2.12914 A6 2.06923 0.00003 0.00000 0.00157 0.00163 2.07087 A7 2.01148 0.00002 0.00000 -0.00102 -0.00098 2.01049 A8 2.09253 -0.00006 0.00000 0.00096 0.00101 2.09354 A9 1.59861 -0.00013 0.00000 -0.01603 -0.01565 1.58296 A10 2.09925 0.00005 0.00000 -0.00372 -0.00377 2.09548 A11 1.57315 -0.00006 0.00000 0.02077 0.02126 1.59441 A12 1.90183 0.00016 0.00000 0.00409 0.00305 1.90488 A13 2.09589 -0.00008 0.00000 -0.00439 -0.00443 2.09146 A14 2.09200 0.00004 0.00000 0.00196 0.00209 2.09409 A15 1.90520 0.00002 0.00000 0.00112 0.00011 1.90532 A16 2.00814 0.00005 0.00000 0.00261 0.00262 2.01076 A17 1.57196 0.00000 0.00000 0.01423 0.01472 1.58668 A18 1.61289 -0.00004 0.00000 -0.01533 -0.01498 1.59791 A19 1.78878 -0.00009 0.00000 -0.00715 -0.00764 1.78115 A20 2.11017 0.00000 0.00000 -0.00566 -0.00565 2.10452 A21 2.09312 -0.00002 0.00000 0.00205 0.00212 2.09523 A22 1.46242 0.00002 0.00000 0.01583 0.01584 1.47826 A23 1.82690 0.00003 0.00000 -0.00229 -0.00194 1.82496 A24 1.99888 0.00005 0.00000 0.00114 0.00112 2.00000 A25 1.78214 -0.00007 0.00000 0.00095 0.00054 1.78268 A26 2.10361 0.00001 0.00000 0.00073 0.00080 2.10441 A27 2.09623 -0.00003 0.00000 -0.00211 -0.00211 2.09411 A28 1.48827 -0.00001 0.00000 -0.00538 -0.00542 1.48286 A29 1.82156 0.00003 0.00000 0.00171 0.00205 1.82361 A30 1.99661 0.00005 0.00000 0.00265 0.00263 1.99925 D1 0.00539 -0.00002 0.00000 -0.00749 -0.00750 -0.00211 D2 2.91372 -0.00005 0.00000 -0.01236 -0.01254 2.90118 D3 -2.89639 0.00001 0.00000 -0.00761 -0.00744 -2.90383 D4 0.01193 -0.00002 0.00000 -0.01248 -0.01248 -0.00055 D5 1.01992 0.00001 0.00000 -0.00547 -0.00585 1.01407 D6 -0.57953 0.00007 0.00000 0.00017 0.00006 -0.57947 D7 3.02169 -0.00001 0.00000 -0.00367 -0.00393 3.01776 D8 -1.88008 0.00003 0.00000 -0.00599 -0.00619 -1.88626 D9 2.80366 0.00008 0.00000 -0.00035 -0.00028 2.80338 D10 0.12169 0.00000 0.00000 -0.00420 -0.00426 0.11743 D11 -0.99657 -0.00001 0.00000 -0.01528 -0.01491 -1.01148 D12 0.57770 -0.00004 0.00000 -0.00205 -0.00197 0.57574 D13 -3.00841 0.00003 0.00000 -0.00814 -0.00790 -3.01631 D14 1.91015 -0.00004 0.00000 -0.02011 -0.01992 1.89023 D15 -2.79876 -0.00008 0.00000 -0.00688 -0.00698 -2.80574 D16 -0.10169 0.00000 0.00000 -0.01297 -0.01291 -0.11459 D17 0.04379 -0.00004 0.00000 -0.04030 -0.04031 0.00349 D18 2.72767 -0.00001 0.00000 -0.03919 -0.03894 2.68873 D19 -1.73114 -0.00002 0.00000 -0.05674 -0.05666 -1.78780 D20 -2.65922 -0.00007 0.00000 -0.03022 -0.03049 -2.68972 D21 0.02465 -0.00004 0.00000 -0.02910 -0.02912 -0.00447 D22 1.84902 -0.00005 0.00000 -0.04666 -0.04685 1.80218 D23 1.84820 -0.00013 0.00000 -0.05717 -0.05737 1.79083 D24 -1.75111 -0.00009 0.00000 -0.05605 -0.05600 -1.80711 D25 0.07326 -0.00011 0.00000 -0.07361 -0.07372 -0.00046 D26 2.93096 0.00014 0.00000 0.06779 0.06781 2.99876 D27 0.83072 0.00014 0.00000 0.07055 0.07061 0.90133 D28 -1.15505 0.00009 0.00000 0.06559 0.06565 -1.08940 D29 -1.34050 0.00016 0.00000 0.06718 0.06705 -1.27344 D30 2.84245 0.00016 0.00000 0.06994 0.06986 2.91231 D31 0.85668 0.00011 0.00000 0.06498 0.06490 0.92158 D32 0.79357 0.00022 0.00000 0.07253 0.07256 0.86613 D33 -1.30667 0.00022 0.00000 0.07530 0.07536 -1.23130 D34 2.99075 0.00017 0.00000 0.07034 0.07041 3.06116 D35 -0.92839 0.00002 0.00000 0.06295 0.06283 -0.86556 D36 1.17011 0.00002 0.00000 0.06265 0.06259 1.23270 D37 -3.12347 0.00007 0.00000 0.06411 0.06403 -3.05944 D38 -3.05908 0.00010 0.00000 0.06160 0.06148 -2.99760 D39 -0.96058 0.00010 0.00000 0.06130 0.06124 -0.89934 D40 1.02902 0.00015 0.00000 0.06276 0.06268 1.09171 D41 1.21549 0.00005 0.00000 0.05864 0.05862 1.27411 D42 -2.96919 0.00005 0.00000 0.05834 0.05838 -2.91082 D43 -0.97959 0.00010 0.00000 0.05980 0.05982 -0.91977 Item Value Threshold Converged? Maximum Force 0.000944 0.000015 NO RMS Force 0.000154 0.000010 NO Maximum Displacement 0.111920 0.000060 NO RMS Displacement 0.035957 0.000040 NO Predicted change in Energy=-1.006329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308457 -0.081112 0.543081 2 6 0 -0.815465 1.231590 0.521702 3 1 0 -0.935676 -0.864651 0.966130 4 1 0 -1.811813 1.400915 0.927472 5 6 0 1.548849 2.151154 1.912986 6 1 0 2.131287 2.950390 1.463973 7 1 0 0.831368 2.467491 2.661617 8 6 0 2.047008 0.858967 1.931709 9 1 0 3.021515 0.649082 1.499548 10 1 0 1.722379 0.164102 2.698271 11 6 0 -0.007291 2.324963 0.270566 12 1 0 0.839019 2.242347 -0.401646 13 1 0 -0.404785 3.331418 0.375994 14 6 0 1.027943 -0.354337 0.313471 15 1 0 1.605132 0.254356 -0.373142 16 1 0 1.407535 -1.363905 0.450746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407374 0.000000 3 H 1.089177 2.146204 0.000000 4 H 2.145750 1.089050 2.429382 0.000000 5 C 3.210800 2.893311 4.020507 3.581640 0.000000 6 H 3.998800 3.539137 4.920228 4.270450 1.086105 7 H 3.504679 2.969637 4.135250 3.336352 1.084111 8 C 2.891410 3.212587 3.577654 4.024015 1.385013 9 H 3.540724 4.002239 4.270279 4.924793 2.143804 10 H 2.971408 3.509649 3.335251 4.141974 2.143633 11 C 2.440116 1.382634 3.394016 2.131124 2.269212 12 H 2.758201 2.147444 3.830638 3.082446 2.422745 13 H 3.417976 2.144566 4.270491 2.451672 2.751736 14 C 1.383234 2.440631 2.131240 3.394425 3.017826 15 H 2.147981 2.759532 3.082455 3.831671 2.971092 16 H 2.144460 3.418093 2.450615 4.270328 3.809692 6 7 8 9 10 6 H 0.000000 7 H 1.832302 0.000000 8 C 2.144745 2.144270 0.000000 9 H 2.467751 3.074697 1.086498 0.000000 10 H 3.074752 2.469990 1.084361 1.833002 0.000000 11 C 2.527626 2.537870 3.021371 3.673233 3.681688 12 H 2.377355 3.071535 2.969431 3.303986 3.835220 13 H 2.785775 2.738342 3.813732 4.494089 4.466507 14 C 3.669093 3.676295 2.264795 2.527441 2.537378 15 H 3.304608 3.834897 2.423457 2.380949 3.074974 16 H 4.490389 4.460887 2.746514 2.785145 2.735927 11 12 13 14 15 11 C 0.000000 12 H 1.083944 0.000000 13 H 1.087229 1.826977 0.000000 14 C 2.872664 2.699973 3.954922 0.000000 15 H 2.702162 2.130692 3.750904 1.084016 0.000000 16 H 3.954990 3.748978 5.033503 1.087273 1.826637 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 1.315018 0.710951 0.290883 2 6 0 1.324385 -0.696392 0.290654 3 1 0 1.855515 1.225732 1.084085 4 1 0 1.873451 -1.203583 1.082685 5 6 0 -1.568255 -0.700459 0.228479 6 1 0 -2.064522 -1.246115 -0.568768 7 1 0 -1.461747 -1.242073 1.161542 8 6 0 -1.575569 0.684533 0.227129 9 1 0 -2.081114 1.221579 -0.570671 10 1 0 -1.478858 1.227857 1.160555 11 6 0 0.454864 -1.434561 -0.490830 12 1 0 0.132968 -1.064807 -1.457577 13 1 0 0.408267 -2.515261 -0.381362 14 6 0 0.435786 1.438040 -0.491186 15 1 0 0.122101 1.065856 -1.459779 16 1 0 0.376562 2.518141 -0.381483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3414769 3.4722902 2.2632715 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1750242112 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.001219 0.000084 0.006508 Ang= -0.76 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543879902 A.U. after 13 cycles NFock= 13 Conv=0.57D-09 -V/T= 2.0102 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 -0.000611142 0.000294287 -0.000040174 2 6 -0.000405959 -0.001048436 0.000066290 3 1 -0.000114305 0.000138203 -0.000105075 4 1 -0.000042835 -0.000087012 -0.000014587 5 6 -0.000713906 0.001512657 -0.000260021 6 1 0.000093073 0.000161724 0.000116206 7 1 0.000050933 0.000104438 0.000075081 8 6 0.000703202 -0.001403698 -0.000117246 9 1 -0.000088701 -0.000165550 0.000153041 10 1 0.000128641 -0.000045695 -0.000130989 11 6 0.000606792 0.000142445 0.000238009 12 1 -0.000059195 0.000217311 -0.000138773 13 1 0.000065479 0.000048223 -0.000051731 14 6 0.000178136 0.000226000 0.000296171 15 1 0.000108725 -0.000123597 -0.000057352 16 1 0.000101061 0.000028701 -0.000028850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512657 RMS 0.000408914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001679627 RMS 0.000236011 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 17 18 19 21 22 23 24 25 26 27 28 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 --- -0.04330 0.00168 0.00429 0.01093 0.01285 Eigenvalues --- 0.01551 0.01598 0.02436 0.02594 0.03060 Eigenvalues --- 0.03169 0.03491 0.03650 0.04414 0.04577 Eigenvalues --- 0.05149 0.05520 0.05618 0.05806 0.06045 Eigenvalues --- 0.06314 0.07337 0.07460 0.08223 0.09227 Eigenvalues --- 0.12230 0.15826 0.16596 0.28554 0.29015 Eigenvalues --- 0.29423 0.29448 0.29578 0.29812 0.30339 Eigenvalues --- 0.36723 0.39372 0.39529 0.39671 0.40942 Eigenvalues --- 0.43231 0.46734 Eigenvectors required to have negative eigenvalues: R12 R9 D18 D12 D20 1 -0.62565 -0.53662 -0.17438 0.17354 0.16925 R8 D6 R1 A28 D15 1 0.16123 -0.15753 -0.13159 0.12399 0.11940 RFO step: Lambda0=8.882257068D-06 Lambda=-2.07734026D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00332920 RMS(Int)= 0.00000487 Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65955 -0.00055 0.00000 0.00018 0.00017 2.65973 R2 2.05825 -0.00007 0.00000 -0.00022 -0.00022 2.05803 R3 2.61393 0.00049 0.00000 -0.00021 -0.00021 2.61372 R4 2.05801 0.00002 0.00000 0.00005 0.00005 2.05806 R5 2.61280 0.00085 0.00000 0.00075 0.00075 2.61355 R6 2.05244 0.00012 0.00000 0.00032 0.00032 2.05276 R7 2.04867 0.00005 0.00000 0.00011 0.00011 2.04879 R8 2.61729 0.00168 0.00000 0.00208 0.00208 2.61937 R9 4.28819 -0.00003 0.00000 0.00642 0.00642 4.29461 R10 2.05318 -0.00011 0.00000 -0.00040 -0.00040 2.05278 R11 2.04915 -0.00010 0.00000 -0.00033 -0.00033 2.04881 R12 4.27984 -0.00004 0.00000 0.01238 0.01238 4.29222 R13 2.04836 0.00002 0.00000 0.00009 0.00009 2.04845 R14 2.05457 0.00002 0.00000 0.00013 0.00013 2.05469 R15 2.04849 0.00002 0.00000 -0.00003 -0.00003 2.04846 R16 2.05465 0.00000 0.00000 0.00005 0.00005 2.05470 A1 2.05945 -0.00016 0.00000 -0.00145 -0.00144 2.05801 A2 2.12913 -0.00003 0.00000 0.00024 0.00024 2.12937 A3 2.07002 0.00019 0.00000 0.00157 0.00157 2.07159 A4 2.05889 -0.00009 0.00000 -0.00076 -0.00076 2.05814 A5 2.12914 -0.00002 0.00000 0.00041 0.00041 2.12955 A6 2.07087 0.00011 0.00000 0.00050 0.00051 2.07137 A7 2.01049 -0.00007 0.00000 -0.00051 -0.00051 2.00998 A8 2.09354 0.00008 0.00000 0.00051 0.00051 2.09405 A9 1.58296 0.00016 0.00000 0.00171 0.00171 1.58467 A10 2.09548 -0.00002 0.00000 -0.00015 -0.00015 2.09533 A11 1.59441 0.00016 0.00000 -0.00067 -0.00067 1.59374 A12 1.90488 -0.00029 0.00000 -0.00071 -0.00071 1.90416 A13 2.09146 0.00012 0.00000 0.00237 0.00237 2.09383 A14 2.09409 0.00004 0.00000 0.00115 0.00114 2.09523 A15 1.90532 -0.00011 0.00000 -0.00085 -0.00085 1.90447 A16 2.01076 -0.00013 0.00000 -0.00094 -0.00095 2.00981 A17 1.58668 0.00005 0.00000 -0.00205 -0.00205 1.58463 A18 1.59791 -0.00002 0.00000 -0.00330 -0.00330 1.59461 A19 1.78115 0.00034 0.00000 0.00363 0.00362 1.78477 A20 2.10452 0.00003 0.00000 0.00131 0.00131 2.10583 A21 2.09523 -0.00002 0.00000 -0.00017 -0.00017 2.09506 A22 1.47826 -0.00003 0.00000 -0.00121 -0.00122 1.47704 A23 1.82496 -0.00016 0.00000 -0.00146 -0.00146 1.82350 A24 2.00000 -0.00009 0.00000 -0.00166 -0.00166 1.99833 A25 1.78268 0.00037 0.00000 0.00262 0.00262 1.78529 A26 2.10441 0.00005 0.00000 0.00122 0.00122 2.10564 A27 2.09411 -0.00003 0.00000 0.00095 0.00095 2.09506 A28 1.48286 -0.00014 0.00000 -0.00526 -0.00526 1.47760 A29 1.82361 -0.00015 0.00000 -0.00033 -0.00033 1.82328 A30 1.99925 -0.00006 0.00000 -0.00111 -0.00112 1.99813 D1 -0.00211 0.00002 0.00000 0.00231 0.00231 0.00020 D2 2.90118 0.00004 0.00000 0.00312 0.00312 2.90430 D3 -2.90383 -0.00001 0.00000 0.00032 0.00033 -2.90351 D4 -0.00055 0.00002 0.00000 0.00114 0.00114 0.00060 D5 1.01407 -0.00006 0.00000 -0.00321 -0.00321 1.01085 D6 -0.57947 -0.00012 0.00000 0.00117 0.00117 -0.57830 D7 3.01776 0.00001 0.00000 -0.00122 -0.00122 3.01653 D8 -1.88626 -0.00004 0.00000 -0.00480 -0.00481 -1.89107 D9 2.80338 -0.00010 0.00000 -0.00042 -0.00042 2.80296 D10 0.11743 0.00003 0.00000 -0.00282 -0.00282 0.11461 D11 -1.01148 -0.00002 0.00000 0.00054 0.00054 -1.01094 D12 0.57574 0.00015 0.00000 0.00155 0.00156 0.57729 D13 -3.01631 -0.00006 0.00000 -0.00020 -0.00020 -3.01651 D14 1.89023 -0.00002 0.00000 0.00120 0.00120 1.89143 D15 -2.80574 0.00015 0.00000 0.00221 0.00221 -2.80352 D16 -0.11459 -0.00006 0.00000 0.00046 0.00046 -0.11414 D17 0.00349 -0.00004 0.00000 -0.00299 -0.00299 0.00050 D18 2.68873 0.00000 0.00000 0.00315 0.00315 2.69189 D19 -1.78780 -0.00009 0.00000 -0.00100 -0.00100 -1.78880 D20 -2.68972 0.00000 0.00000 -0.00247 -0.00247 -2.69219 D21 -0.00447 0.00004 0.00000 0.00367 0.00367 -0.00080 D22 1.80218 -0.00004 0.00000 -0.00048 -0.00048 1.80169 D23 1.79083 0.00001 0.00000 -0.00108 -0.00108 1.78975 D24 -1.80711 0.00005 0.00000 0.00506 0.00506 -1.80205 D25 -0.00046 -0.00003 0.00000 0.00091 0.00091 0.00045 D26 2.99876 0.00000 0.00000 -0.00153 -0.00153 2.99724 D27 0.90133 -0.00003 0.00000 -0.00269 -0.00269 0.89864 D28 -1.08940 0.00007 0.00000 -0.00066 -0.00066 -1.09006 D29 -1.27344 -0.00006 0.00000 -0.00200 -0.00200 -1.27544 D30 2.91231 -0.00009 0.00000 -0.00317 -0.00317 2.90914 D31 0.92158 0.00001 0.00000 -0.00114 -0.00114 0.92045 D32 0.86613 -0.00009 0.00000 -0.00263 -0.00263 0.86351 D33 -1.23130 -0.00012 0.00000 -0.00380 -0.00380 -1.23510 D34 3.06116 -0.00002 0.00000 -0.00177 -0.00176 3.05939 D35 -0.86556 0.00007 0.00000 0.00124 0.00124 -0.86432 D36 1.23270 0.00010 0.00000 0.00151 0.00151 1.23421 D37 -3.05944 -0.00001 0.00000 -0.00092 -0.00092 -3.06036 D38 -2.99760 -0.00006 0.00000 -0.00027 -0.00026 -2.99786 D39 -0.89934 -0.00003 0.00000 0.00001 0.00000 -0.89934 D40 1.09171 -0.00013 0.00000 -0.00243 -0.00243 1.08928 D41 1.27411 0.00007 0.00000 0.00086 0.00086 1.27497 D42 -2.91082 0.00010 0.00000 0.00113 0.00113 -2.90969 D43 -0.91977 0.00000 0.00000 -0.00131 -0.00131 -0.92107 Item Value Threshold Converged? Maximum Force 0.001680 0.000015 NO RMS Force 0.000236 0.000010 NO Maximum Displacement 0.012074 0.000060 NO RMS Displacement 0.003329 0.000040 NO Predicted change in Energy=-5.944885D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310687 -0.082874 0.540722 2 6 0 -0.817370 1.230071 0.520471 3 1 0 -0.940760 -0.866128 0.959740 4 1 0 -1.814463 1.398222 0.924966 5 6 0 1.552479 2.154328 1.914015 6 1 0 2.134636 2.953509 1.464137 7 1 0 0.835465 2.471547 2.662807 8 6 0 2.050887 0.861078 1.934049 9 1 0 3.023645 0.647680 1.500207 10 1 0 1.724840 0.165411 2.699031 11 6 0 -0.008887 2.324202 0.271444 12 1 0 0.837555 2.244325 -0.401011 13 1 0 -0.406868 3.330450 0.377696 14 6 0 1.025943 -0.356345 0.313435 15 1 0 1.606164 0.253077 -0.369939 16 1 0 1.405967 -1.365781 0.450707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407467 0.000000 3 H 1.089062 2.145281 0.000000 4 H 2.145375 1.089076 2.427313 0.000000 5 C 3.219067 2.900414 4.031133 3.589738 0.000000 6 H 4.006485 3.546136 4.929716 4.278435 1.086272 7 H 3.513115 2.977034 4.146744 3.345779 1.084171 8 C 2.899903 3.218891 3.589216 4.030844 1.386112 9 H 3.545714 4.006552 4.277876 4.929656 2.146055 10 H 2.977132 3.513183 3.345837 4.146540 2.145168 11 C 2.440821 1.383033 3.394162 2.131815 2.272611 12 H 2.760647 2.148631 3.832618 3.083392 2.424575 13 H 3.418568 2.144875 4.270255 2.452414 2.753648 14 C 1.383121 2.440775 2.132020 3.394169 3.023670 15 H 2.148601 2.760592 3.083422 3.832601 2.972219 16 H 2.144960 3.418559 2.452733 4.270341 3.814958 6 7 8 9 10 6 H 0.000000 7 H 1.832196 0.000000 8 C 2.146182 2.145215 0.000000 9 H 2.471534 3.076729 1.086285 0.000000 10 H 3.076749 2.471955 1.084185 1.832118 0.000000 11 C 2.532437 2.540327 3.024509 3.676524 3.682304 12 H 2.379945 3.072233 2.972885 3.308004 3.836589 13 H 2.789566 2.739131 3.815834 4.497299 4.466569 14 C 3.675384 3.681414 2.271347 2.531266 2.540031 15 H 3.306879 3.835770 2.424005 2.379581 3.072515 16 H 4.496027 4.465865 2.752295 2.787894 2.738830 11 12 13 14 15 11 C 0.000000 12 H 1.083993 0.000000 13 H 1.087296 1.826100 0.000000 14 C 2.873668 2.703592 3.955949 0.000000 15 H 2.703576 2.134665 3.752530 1.083999 0.000000 16 H 3.955998 3.752516 5.034509 1.087300 1.825990 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 1.322129 0.705109 0.289869 2 6 0 1.323623 -0.702357 0.290131 3 1 0 1.869619 1.215694 1.080826 4 1 0 1.872008 -1.211617 1.081341 5 6 0 -1.576100 -0.694445 0.227352 6 1 0 -2.074616 -1.237531 -0.570475 7 1 0 -1.472746 -1.237427 1.160044 8 6 0 -1.577072 0.691667 0.227487 9 1 0 -2.076813 1.234003 -0.570100 10 1 0 -1.475218 1.234527 1.160432 11 6 0 0.448691 -1.436614 -0.489702 12 1 0 0.127497 -1.067581 -1.457013 13 1 0 0.396819 -2.517064 -0.379467 14 6 0 0.445019 1.437052 -0.489850 15 1 0 0.124923 1.067082 -1.457173 16 1 0 0.390787 2.517442 -0.380135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3411183 3.4577908 2.2556293 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9827266098 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000118 -0.000006 0.002401 Ang= -0.28 deg. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885489 A.U. after 11 cycles NFock= 11 Conv=0.52D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050826 0.000225585 -0.000001137 2 6 0.000085627 -0.000205055 -0.000027497 3 1 0.000026853 -0.000014650 0.000011452 4 1 0.000008182 0.000005335 -0.000001573 5 6 -0.000026040 -0.000028647 -0.000004228 6 1 -0.000000997 -0.000000743 -0.000013330 7 1 0.000000417 0.000005612 0.000009323 8 6 0.000003932 0.000025025 0.000001212 9 1 0.000001575 0.000000941 -0.000005560 10 1 -0.000016382 -0.000008531 -0.000007548 11 6 0.000005824 0.000052790 0.000026200 12 1 -0.000015272 0.000000136 0.000001227 13 1 -0.000000366 0.000001185 0.000002276 14 6 -0.000003692 -0.000047584 -0.000001654 15 1 -0.000009002 -0.000004306 0.000005875 16 1 -0.000009833 -0.000007090 0.000004964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225585 RMS 0.000048734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163879 RMS 0.000022131 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 17 18 19 21 22 23 24 25 26 27 28 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 --- -0.04154 0.00157 0.00592 0.01112 0.01193 Eigenvalues --- 0.01544 0.01684 0.02398 0.02594 0.03021 Eigenvalues --- 0.03137 0.03473 0.03660 0.04514 0.04587 Eigenvalues --- 0.05141 0.05600 0.05664 0.05787 0.06060 Eigenvalues --- 0.06379 0.07337 0.07461 0.08344 0.09236 Eigenvalues --- 0.12385 0.16309 0.16616 0.28713 0.29016 Eigenvalues --- 0.29425 0.29449 0.29578 0.29821 0.30385 Eigenvalues --- 0.37101 0.39372 0.39529 0.39676 0.40954 Eigenvalues --- 0.43246 0.46718 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D18 D12 1 -0.60580 -0.57013 0.17205 -0.16872 0.16619 R8 D6 D15 R1 A28 1 0.15834 -0.15773 0.11929 -0.11862 0.11471 RFO step: Lambda0=1.332303394D-08 Lambda=-4.11563704D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047958 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65973 -0.00016 0.00000 -0.00076 -0.00076 2.65897 R2 2.05803 0.00000 0.00000 0.00003 0.00003 2.05806 R3 2.61372 -0.00002 0.00000 -0.00015 -0.00015 2.61357 R4 2.05806 -0.00001 0.00000 0.00001 0.00001 2.05807 R5 2.61355 0.00002 0.00000 0.00012 0.00012 2.61367 R6 2.05276 0.00000 0.00000 0.00005 0.00005 2.05281 R7 2.04879 0.00001 0.00000 0.00005 0.00005 2.04884 R8 2.61937 -0.00001 0.00000 -0.00017 -0.00017 2.61921 R9 4.29461 -0.00003 0.00000 -0.00147 -0.00148 4.29314 R10 2.05278 0.00000 0.00000 -0.00002 -0.00002 2.05276 R11 2.04881 0.00000 0.00000 -0.00001 -0.00001 2.04881 R12 4.29222 -0.00001 0.00000 0.00165 0.00165 4.29387 R13 2.04845 -0.00001 0.00000 0.00002 0.00002 2.04847 R14 2.05469 0.00000 0.00000 0.00001 0.00001 2.05470 R15 2.04846 -0.00001 0.00000 -0.00002 -0.00002 2.04844 R16 2.05470 0.00000 0.00000 -0.00001 -0.00001 2.05469 A1 2.05801 0.00001 0.00000 0.00022 0.00022 2.05823 A2 2.12937 0.00004 0.00000 0.00047 0.00047 2.12984 A3 2.07159 -0.00005 0.00000 -0.00065 -0.00065 2.07095 A4 2.05814 -0.00001 0.00000 -0.00001 -0.00001 2.05813 A5 2.12955 0.00003 0.00000 0.00037 0.00037 2.12992 A6 2.07137 -0.00002 0.00000 -0.00042 -0.00042 2.07095 A7 2.00998 0.00000 0.00000 -0.00019 -0.00019 2.00980 A8 2.09405 0.00001 0.00000 -0.00020 -0.00020 2.09386 A9 1.58467 -0.00001 0.00000 0.00003 0.00003 1.58469 A10 2.09533 -0.00001 0.00000 0.00014 0.00014 2.09547 A11 1.59374 0.00000 0.00000 0.00003 0.00003 1.59378 A12 1.90416 0.00000 0.00000 0.00045 0.00045 1.90462 A13 2.09383 0.00001 0.00000 0.00023 0.00023 2.09406 A14 2.09523 -0.00001 0.00000 0.00026 0.00026 2.09549 A15 1.90447 0.00001 0.00000 -0.00016 -0.00016 1.90431 A16 2.00981 0.00000 0.00000 0.00008 0.00007 2.00988 A17 1.58463 0.00000 0.00000 -0.00042 -0.00042 1.58421 A18 1.59461 -0.00001 0.00000 -0.00076 -0.00076 1.59385 A19 1.78477 -0.00004 0.00000 -0.00001 -0.00001 1.78477 A20 2.10583 -0.00002 0.00000 0.00001 0.00001 2.10584 A21 2.09506 0.00002 0.00000 -0.00014 -0.00014 2.09492 A22 1.47704 0.00002 0.00000 0.00059 0.00059 1.47763 A23 1.82350 0.00001 0.00000 -0.00010 -0.00010 1.82339 A24 1.99833 0.00000 0.00000 -0.00006 -0.00006 1.99828 A25 1.78529 -0.00004 0.00000 -0.00085 -0.00085 1.78444 A26 2.10564 -0.00001 0.00000 0.00006 0.00006 2.10570 A27 2.09506 0.00001 0.00000 0.00001 0.00001 2.09508 A28 1.47760 0.00002 0.00000 -0.00021 -0.00021 1.47739 A29 1.82328 0.00001 0.00000 0.00024 0.00024 1.82352 A30 1.99813 0.00000 0.00000 0.00031 0.00031 1.99844 D1 0.00020 -0.00001 0.00000 -0.00026 -0.00026 -0.00006 D2 2.90430 -0.00001 0.00000 -0.00061 -0.00061 2.90369 D3 -2.90351 0.00000 0.00000 -0.00042 -0.00042 -2.90393 D4 0.00060 -0.00001 0.00000 -0.00077 -0.00077 -0.00017 D5 1.01085 0.00001 0.00000 0.00012 0.00012 1.01097 D6 -0.57830 0.00001 0.00000 0.00085 0.00085 -0.57744 D7 3.01653 0.00000 0.00000 -0.00020 -0.00020 3.01634 D8 -1.89107 0.00000 0.00000 -0.00016 -0.00016 -1.89123 D9 2.80296 0.00001 0.00000 0.00057 0.00057 2.80354 D10 0.11461 0.00000 0.00000 -0.00048 -0.00048 0.11413 D11 -1.01094 0.00000 0.00000 0.00031 0.00031 -1.01063 D12 0.57729 0.00000 0.00000 0.00101 0.00101 0.57830 D13 -3.01651 0.00000 0.00000 0.00052 0.00052 -3.01599 D14 1.89143 -0.00001 0.00000 0.00002 0.00002 1.89145 D15 -2.80352 -0.00001 0.00000 0.00071 0.00071 -2.80281 D16 -0.11414 0.00000 0.00000 0.00022 0.00022 -0.11391 D17 0.00050 0.00000 0.00000 -0.00055 -0.00055 -0.00005 D18 2.69189 0.00001 0.00000 0.00091 0.00091 2.69279 D19 -1.78880 0.00000 0.00000 -0.00003 -0.00003 -1.78883 D20 -2.69219 0.00000 0.00000 0.00011 0.00011 -2.69208 D21 -0.00080 0.00001 0.00000 0.00156 0.00156 0.00076 D22 1.80169 0.00000 0.00000 0.00063 0.00063 1.80232 D23 1.78975 0.00000 0.00000 -0.00031 -0.00031 1.78944 D24 -1.80205 0.00001 0.00000 0.00114 0.00114 -1.80090 D25 0.00045 -0.00001 0.00000 0.00021 0.00021 0.00066 D26 2.99724 -0.00001 0.00000 -0.00064 -0.00064 2.99660 D27 0.89864 0.00000 0.00000 -0.00077 -0.00077 0.89787 D28 -1.09006 0.00000 0.00000 -0.00085 -0.00085 -1.09091 D29 -1.27544 -0.00001 0.00000 -0.00083 -0.00083 -1.27627 D30 2.90914 0.00000 0.00000 -0.00095 -0.00095 2.90819 D31 0.92045 0.00000 0.00000 -0.00103 -0.00103 0.91941 D32 0.86351 -0.00002 0.00000 -0.00055 -0.00055 0.86296 D33 -1.23510 -0.00001 0.00000 -0.00067 -0.00067 -1.23577 D34 3.05939 -0.00001 0.00000 -0.00075 -0.00075 3.05864 D35 -0.86432 0.00002 0.00000 0.00010 0.00010 -0.86422 D36 1.23421 0.00001 0.00000 0.00010 0.00010 1.23431 D37 -3.06036 0.00002 0.00000 0.00037 0.00037 -3.05999 D38 -2.99786 0.00001 0.00000 0.00006 0.00006 -2.99781 D39 -0.89934 0.00000 0.00000 0.00006 0.00006 -0.89927 D40 1.08928 0.00001 0.00000 0.00033 0.00033 1.08961 D41 1.27497 0.00001 0.00000 0.00001 0.00001 1.27498 D42 -2.90969 0.00000 0.00000 0.00002 0.00002 -2.90967 D43 -0.92107 0.00001 0.00000 0.00029 0.00029 -0.92078 Item Value Threshold Converged? Maximum Force 0.000164 0.000015 NO RMS Force 0.000022 0.000010 NO Maximum Displacement 0.001703 0.000060 NO RMS Displacement 0.000480 0.000040 NO Predicted change in Energy=-1.991481D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310403 -0.082691 0.540745 2 6 0 -0.816895 1.229897 0.520459 3 1 0 -0.940225 -0.866039 0.960010 4 1 0 -1.813973 1.398094 0.924992 5 6 0 1.552188 2.154434 1.913753 6 1 0 2.134516 2.953469 1.463777 7 1 0 0.835325 2.472070 2.662552 8 6 0 2.050780 0.861357 1.934297 9 1 0 3.023450 0.647672 1.500432 10 1 0 1.724144 0.165396 2.698756 11 6 0 -0.008673 2.324381 0.271789 12 1 0 0.837424 2.245133 -0.401189 13 1 0 -0.407007 3.330435 0.378597 14 6 0 1.025921 -0.356889 0.313026 15 1 0 1.606436 0.252483 -0.370131 16 1 0 1.405537 -1.366428 0.450611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407065 0.000000 3 H 1.089079 2.145079 0.000000 4 H 2.145016 1.089083 2.427130 0.000000 5 C 3.218559 2.899756 4.030509 3.588974 0.000000 6 H 4.005981 3.545614 4.929144 4.277856 1.086298 7 H 3.513056 2.976808 4.146589 3.345343 1.084198 8 C 2.899724 3.218434 3.588766 4.030273 1.386024 9 H 3.545279 4.005943 4.277160 4.928989 2.146108 10 H 2.976229 3.512125 3.344542 4.145366 2.145244 11 C 2.440773 1.383096 3.394144 2.131617 2.271831 12 H 2.761070 2.148700 3.833052 3.083202 2.424472 13 H 3.418340 2.144852 4.269983 2.451946 2.752840 14 C 1.383041 2.440674 2.131561 3.394034 3.024240 15 H 2.148559 2.760620 3.083156 3.832619 2.972623 16 H 2.144890 3.418331 2.452035 4.269996 3.815594 6 7 8 9 10 6 H 0.000000 7 H 1.832131 0.000000 8 C 2.146004 2.145246 0.000000 9 H 2.471487 3.076824 1.086273 0.000000 10 H 3.076838 2.472257 1.084182 1.832148 0.000000 11 C 2.531768 2.539665 3.024190 3.676233 3.681582 12 H 2.379555 3.072135 2.973476 3.308587 3.836826 13 H 2.789097 2.737998 3.815399 4.497084 4.465693 14 C 3.675824 3.682338 2.272219 2.531639 2.540080 15 H 3.307176 3.836450 2.424574 2.379729 3.072378 16 H 4.496602 4.466754 2.753306 2.788614 2.739006 11 12 13 14 15 11 C 0.000000 12 H 1.084001 0.000000 13 H 1.087301 1.826077 0.000000 14 C 2.874247 2.704838 3.956506 0.000000 15 H 2.704330 2.136117 3.753443 1.083990 0.000000 16 H 3.956519 3.753890 5.034980 1.087293 1.826157 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 1.322819 0.703179 0.289939 2 6 0 1.322355 -0.703886 0.290015 3 1 0 1.870645 1.213123 1.081100 4 1 0 1.869924 -1.214007 1.081247 5 6 0 -1.576696 -0.692524 0.227079 6 1 0 -2.075930 -1.234658 -0.570980 7 1 0 -1.474428 -1.236064 1.159598 8 6 0 -1.576220 0.693500 0.227664 9 1 0 -2.074973 1.236829 -0.569850 10 1 0 -1.472873 1.236192 1.160539 11 6 0 0.446403 -1.437290 -0.489588 12 1 0 0.126140 -1.068448 -1.457290 13 1 0 0.393105 -2.517615 -0.378771 14 6 0 0.447477 1.436957 -0.489901 15 1 0 0.126630 1.067669 -1.457227 16 1 0 0.394927 2.517365 -0.379614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405311 3.4586346 2.2557959 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9905485334 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000028 0.000678 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885573 A.U. after 9 cycles NFock= 9 Conv=0.60D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009223 -0.000113653 -0.000015926 2 6 -0.000069472 0.000102545 -0.000002383 3 1 -0.000013447 0.000013786 0.000002084 4 1 0.000006788 -0.000009086 0.000012360 5 6 -0.000014806 0.000067685 0.000004235 6 1 -0.000000093 -0.000007015 0.000002064 7 1 0.000006982 -0.000018197 0.000001254 8 6 0.000001676 -0.000065022 -0.000019518 9 1 0.000007979 0.000011193 0.000000311 10 1 0.000002093 0.000012033 0.000013675 11 6 0.000019300 0.000004047 -0.000004461 12 1 -0.000001066 -0.000007656 0.000011373 13 1 -0.000001621 -0.000000881 -0.000008021 14 6 0.000041273 0.000021760 0.000005998 15 1 0.000004322 -0.000011629 -0.000000567 16 1 0.000000870 0.000000092 -0.000002477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113653 RMS 0.000029822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097778 RMS 0.000013679 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 17 18 19 21 22 23 24 25 26 27 28 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 --- -0.04092 0.00044 0.00420 0.01083 0.01237 Eigenvalues --- 0.01591 0.01664 0.02442 0.02572 0.03014 Eigenvalues --- 0.03141 0.03469 0.03660 0.04519 0.04595 Eigenvalues --- 0.05139 0.05635 0.05742 0.05782 0.06073 Eigenvalues --- 0.06430 0.07317 0.07461 0.08435 0.09244 Eigenvalues --- 0.12485 0.16544 0.16725 0.28884 0.29016 Eigenvalues --- 0.29426 0.29450 0.29578 0.29829 0.30509 Eigenvalues --- 0.37425 0.39372 0.39528 0.39677 0.41022 Eigenvalues --- 0.43230 0.46718 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D18 D12 1 -0.61128 -0.57373 0.16662 -0.16573 0.16537 D6 R8 R1 D15 A28 1 -0.15575 0.15047 -0.13048 0.11989 0.11658 RFO step: Lambda0=7.227607436D-10 Lambda=-1.12414612D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057743 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65897 0.00010 0.00000 0.00020 0.00020 2.65917 R2 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05806 R3 2.61357 0.00004 0.00000 0.00006 0.00006 2.61363 R4 2.05807 0.00000 0.00000 -0.00001 -0.00001 2.05806 R5 2.61367 0.00001 0.00000 -0.00005 -0.00005 2.61362 R6 2.05281 -0.00001 0.00000 -0.00003 -0.00003 2.05278 R7 2.04884 -0.00001 0.00000 -0.00002 -0.00002 2.04882 R8 2.61921 0.00004 0.00000 0.00004 0.00004 2.61924 R9 4.29314 0.00001 0.00000 0.00092 0.00092 4.29406 R10 2.05276 0.00000 0.00000 0.00002 0.00002 2.05278 R11 2.04881 0.00000 0.00000 0.00001 0.00001 2.04881 R12 4.29387 0.00000 0.00000 -0.00048 -0.00048 4.29340 R13 2.04847 -0.00001 0.00000 -0.00002 -0.00002 2.04844 R14 2.05470 0.00000 0.00000 -0.00001 -0.00001 2.05469 R15 2.04844 0.00000 0.00000 0.00000 0.00000 2.04845 R16 2.05469 0.00000 0.00000 0.00001 0.00001 2.05469 A1 2.05823 -0.00002 0.00000 -0.00010 -0.00010 2.05814 A2 2.12984 -0.00001 0.00000 -0.00008 -0.00008 2.12977 A3 2.07095 0.00002 0.00000 0.00013 0.00013 2.07107 A4 2.05813 0.00000 0.00000 -0.00002 -0.00002 2.05811 A5 2.12992 -0.00001 0.00000 -0.00014 -0.00014 2.12978 A6 2.07095 0.00001 0.00000 0.00015 0.00015 2.07111 A7 2.00980 0.00001 0.00000 0.00012 0.00012 2.00992 A8 2.09386 0.00000 0.00000 0.00016 0.00016 2.09402 A9 1.58469 0.00000 0.00000 -0.00031 -0.00031 1.58438 A10 2.09547 -0.00001 0.00000 -0.00010 -0.00010 2.09537 A11 1.59378 0.00000 0.00000 0.00019 0.00019 1.59397 A12 1.90462 0.00000 0.00000 -0.00027 -0.00027 1.90434 A13 2.09406 -0.00001 0.00000 -0.00013 -0.00013 2.09393 A14 2.09549 -0.00001 0.00000 -0.00012 -0.00012 2.09537 A15 1.90431 0.00000 0.00000 0.00016 0.00016 1.90447 A16 2.00988 0.00001 0.00000 0.00001 0.00001 2.00989 A17 1.58421 0.00000 0.00000 0.00037 0.00037 1.58458 A18 1.59385 0.00001 0.00000 0.00003 0.00003 1.59388 A19 1.78477 0.00001 0.00000 -0.00023 -0.00023 1.78454 A20 2.10584 0.00000 0.00000 -0.00010 -0.00010 2.10573 A21 2.09492 -0.00001 0.00000 0.00016 0.00016 2.09509 A22 1.47763 -0.00001 0.00000 -0.00026 -0.00026 1.47737 A23 1.82339 0.00000 0.00000 0.00014 0.00014 1.82353 A24 1.99828 0.00000 0.00000 0.00008 0.00008 1.99836 A25 1.78444 0.00001 0.00000 0.00035 0.00035 1.78479 A26 2.10570 0.00001 0.00000 0.00004 0.00004 2.10574 A27 2.09508 0.00000 0.00000 -0.00008 -0.00008 2.09500 A28 1.47739 0.00000 0.00000 0.00014 0.00014 1.47753 A29 1.82352 0.00000 0.00000 -0.00013 -0.00013 1.82339 A30 1.99844 0.00000 0.00000 -0.00012 -0.00012 1.99832 D1 -0.00006 0.00000 0.00000 -0.00005 -0.00005 -0.00011 D2 2.90369 0.00000 0.00000 -0.00004 -0.00004 2.90366 D3 -2.90393 0.00001 0.00000 0.00015 0.00015 -2.90378 D4 -0.00017 0.00000 0.00000 0.00016 0.00016 -0.00001 D5 1.01097 -0.00001 0.00000 -0.00007 -0.00007 1.01090 D6 -0.57744 -0.00001 0.00000 -0.00046 -0.00046 -0.57790 D7 3.01634 0.00000 0.00000 -0.00002 -0.00002 3.01632 D8 -1.89123 0.00000 0.00000 0.00016 0.00016 -1.89107 D9 2.80354 0.00000 0.00000 -0.00023 -0.00023 2.80331 D10 0.11413 0.00000 0.00000 0.00021 0.00021 0.11434 D11 -1.01063 0.00001 0.00000 -0.00026 -0.00026 -1.01089 D12 0.57830 0.00000 0.00000 -0.00073 -0.00073 0.57757 D13 -3.01599 0.00000 0.00000 -0.00035 -0.00035 -3.01633 D14 1.89145 0.00000 0.00000 -0.00027 -0.00027 1.89118 D15 -2.80281 -0.00001 0.00000 -0.00074 -0.00074 -2.80355 D16 -0.11391 -0.00001 0.00000 -0.00036 -0.00036 -0.11427 D17 -0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00013 D18 2.69279 -0.00001 0.00000 -0.00068 -0.00068 2.69211 D19 -1.78883 0.00000 0.00000 -0.00059 -0.00059 -1.78942 D20 -2.69208 0.00001 0.00000 -0.00057 -0.00057 -2.69265 D21 0.00076 0.00000 0.00000 -0.00117 -0.00117 -0.00041 D22 1.80232 0.00001 0.00000 -0.00108 -0.00108 1.80125 D23 1.78944 0.00001 0.00000 -0.00058 -0.00058 1.78886 D24 -1.80090 -0.00001 0.00000 -0.00118 -0.00118 -1.80208 D25 0.00066 0.00000 0.00000 -0.00108 -0.00108 -0.00043 D26 2.99660 0.00000 0.00000 0.00111 0.00111 2.99770 D27 0.89787 0.00000 0.00000 0.00127 0.00127 0.89914 D28 -1.09091 0.00000 0.00000 0.00125 0.00125 -1.08966 D29 -1.27627 0.00001 0.00000 0.00123 0.00123 -1.27505 D30 2.90819 0.00001 0.00000 0.00139 0.00139 2.90958 D31 0.91941 0.00001 0.00000 0.00137 0.00137 0.92078 D32 0.86296 0.00000 0.00000 0.00113 0.00113 0.86409 D33 -1.23577 0.00000 0.00000 0.00129 0.00129 -1.23448 D34 3.05864 0.00000 0.00000 0.00127 0.00127 3.05991 D35 -0.86422 0.00000 0.00000 0.00088 0.00088 -0.86335 D36 1.23431 0.00000 0.00000 0.00095 0.00095 1.23526 D37 -3.05999 0.00000 0.00000 0.00086 0.00086 -3.05913 D38 -2.99781 0.00000 0.00000 0.00082 0.00082 -2.99698 D39 -0.89927 0.00001 0.00000 0.00090 0.00090 -0.89837 D40 1.08961 0.00000 0.00000 0.00081 0.00081 1.09042 D41 1.27498 0.00000 0.00000 0.00080 0.00080 1.27578 D42 -2.90967 0.00000 0.00000 0.00088 0.00088 -2.90879 D43 -0.92078 0.00000 0.00000 0.00079 0.00079 -0.92000 Item Value Threshold Converged? Maximum Force 0.000098 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.002002 0.000060 NO RMS Displacement 0.000577 0.000040 NO Predicted change in Energy=-5.584776D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310586 -0.082600 0.540822 2 6 0 -0.817035 1.230115 0.520328 3 1 0 -0.940493 -0.865756 0.960312 4 1 0 -1.814082 1.398427 0.924873 5 6 0 1.552042 2.154296 1.914220 6 1 0 2.133895 2.953887 1.464651 7 1 0 0.834856 2.471022 2.663082 8 6 0 2.051082 0.861358 1.933954 9 1 0 3.023749 0.648368 1.499709 10 1 0 1.725204 0.165132 2.698500 11 6 0 -0.008621 2.324366 0.271406 12 1 0 0.837799 2.244527 -0.401078 13 1 0 -0.406681 3.330582 0.377664 14 6 0 1.025793 -0.356811 0.313249 15 1 0 1.606291 0.252215 -0.370233 16 1 0 1.405336 -1.366356 0.451017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407172 0.000000 3 H 1.089076 2.145112 0.000000 4 H 2.145096 1.089077 2.427125 0.000000 5 C 3.218588 2.899926 4.030308 3.589002 0.000000 6 H 4.006146 3.545578 4.929086 4.277539 1.086284 7 H 3.512408 2.976573 4.145525 3.344952 1.084189 8 C 2.899887 3.218760 3.588930 4.030655 1.386045 9 H 3.545641 4.006150 4.277702 4.929263 2.146057 10 H 2.976808 3.513061 3.345141 4.146482 2.145193 11 C 2.440749 1.383069 3.394091 2.131683 2.272318 12 H 2.760704 2.148603 3.832697 3.083262 2.424642 13 H 3.418430 2.144925 4.270092 2.452231 2.753407 14 C 1.383072 2.440744 2.131664 3.394088 3.024187 15 H 2.148613 2.760779 3.083231 3.832761 2.973143 16 H 2.144873 3.418391 2.452120 4.270037 3.815426 6 7 8 9 10 6 H 0.000000 7 H 1.832184 0.000000 8 C 2.146109 2.145193 0.000000 9 H 2.471535 3.076810 1.086285 0.000000 10 H 3.076778 2.472064 1.084185 1.832167 0.000000 11 C 2.531897 2.540290 3.024373 3.675998 3.682285 12 H 2.379916 3.072521 2.972808 3.307430 3.836503 13 H 2.788900 2.739232 3.815718 4.496788 4.466686 14 C 3.676186 3.681686 2.271968 2.531779 2.539886 15 H 3.308202 3.836563 2.424494 2.379665 3.072270 16 H 4.496972 4.465887 2.752961 2.788930 2.738421 11 12 13 14 15 11 C 0.000000 12 H 1.083990 0.000000 13 H 1.087296 1.826111 0.000000 14 C 2.874104 2.704176 3.956387 0.000000 15 H 2.704339 2.135613 3.753365 1.083992 0.000000 16 H 3.956382 3.753218 5.034879 1.087296 1.826090 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 1.322361 0.704044 0.290069 2 6 0 1.322955 -0.703128 0.289991 3 1 0 1.869694 1.214220 1.081418 4 1 0 1.870813 -1.212905 1.081235 5 6 0 -1.576283 -0.693549 0.227579 6 1 0 -2.075103 -1.236770 -0.569981 7 1 0 -1.473118 -1.236236 1.160484 8 6 0 -1.576821 0.692495 0.227160 9 1 0 -2.075985 1.234765 -0.570834 10 1 0 -1.474460 1.235828 1.159774 11 6 0 0.447598 -1.436926 -0.489863 12 1 0 0.126767 -1.067692 -1.457214 13 1 0 0.395091 -2.517345 -0.379628 14 6 0 0.446386 1.437177 -0.489721 15 1 0 0.126113 1.067921 -1.457251 16 1 0 0.393012 2.517534 -0.379294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405958 3.4582279 2.2557014 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9862094496 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000009 -0.000355 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885617 A.U. after 9 cycles NFock= 9 Conv=0.86D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013243 -0.000039969 -0.000003015 2 6 -0.000018803 0.000041060 -0.000007025 3 1 -0.000003842 0.000005321 0.000001288 4 1 0.000001901 -0.000001954 0.000001985 5 6 -0.000010887 0.000021617 -0.000001966 6 1 0.000001011 -0.000005445 -0.000004332 7 1 0.000003898 -0.000002323 0.000000941 8 6 0.000008270 -0.000015383 0.000002741 9 1 0.000000969 0.000003012 -0.000000475 10 1 -0.000004052 0.000003510 0.000001260 11 6 0.000005595 -0.000000821 0.000004638 12 1 -0.000002634 0.000005422 0.000003821 13 1 -0.000002894 -0.000002098 0.000001561 14 6 0.000007905 -0.000009216 -0.000006234 15 1 0.000000016 -0.000001554 0.000005438 16 1 0.000000305 -0.000001179 -0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041060 RMS 0.000010488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043004 RMS 0.000005641 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 17 18 19 21 22 23 24 25 26 27 28 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 --- -0.04044 0.00139 0.00605 0.01097 0.01223 Eigenvalues --- 0.01543 0.01701 0.02442 0.02567 0.02985 Eigenvalues --- 0.03149 0.03453 0.03627 0.04459 0.04564 Eigenvalues --- 0.05137 0.05640 0.05714 0.05867 0.06063 Eigenvalues --- 0.06452 0.07309 0.07461 0.08501 0.09250 Eigenvalues --- 0.12530 0.16560 0.16928 0.29013 0.29016 Eigenvalues --- 0.29427 0.29453 0.29579 0.29827 0.30569 Eigenvalues --- 0.37665 0.39372 0.39528 0.39680 0.41015 Eigenvalues --- 0.43233 0.46753 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D12 D18 1 -0.60950 -0.57770 0.16900 0.16338 -0.16231 D6 R8 R1 D15 A28 1 -0.15786 0.14961 -0.12732 0.11957 0.11603 RFO step: Lambda0=4.019543240D-10 Lambda=-3.24321756D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022866 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65917 0.00004 0.00000 0.00015 0.00015 2.65932 R2 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R3 2.61363 0.00001 0.00000 0.00001 0.00001 2.61364 R4 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R5 2.61362 0.00000 0.00000 0.00004 0.00004 2.61366 R6 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R7 2.04882 0.00000 0.00000 -0.00001 -0.00001 2.04881 R8 2.61924 0.00002 0.00000 0.00008 0.00008 2.61932 R9 4.29406 0.00000 0.00000 -0.00066 -0.00066 4.29340 R10 2.05278 0.00000 0.00000 -0.00001 -0.00001 2.05277 R11 2.04881 0.00000 0.00000 -0.00001 -0.00001 2.04881 R12 4.29340 0.00001 0.00000 0.00051 0.00051 4.29391 R13 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R14 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R15 2.04845 0.00000 0.00000 -0.00001 -0.00001 2.04843 R16 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 A1 2.05814 -0.00001 0.00000 -0.00010 -0.00010 2.05803 A2 2.12977 0.00000 0.00000 0.00003 0.00003 2.12979 A3 2.07107 0.00001 0.00000 0.00006 0.00006 2.07113 A4 2.05811 0.00000 0.00000 -0.00007 -0.00007 2.05804 A5 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A6 2.07111 0.00000 0.00000 0.00002 0.00002 2.07113 A7 2.00992 0.00000 0.00000 0.00004 0.00004 2.00996 A8 2.09402 0.00000 0.00000 -0.00015 -0.00015 2.09386 A9 1.58438 0.00000 0.00000 0.00007 0.00007 1.58445 A10 2.09537 0.00000 0.00000 -0.00003 -0.00003 2.09534 A11 1.59397 0.00000 0.00000 0.00012 0.00012 1.59409 A12 1.90434 0.00000 0.00000 0.00015 0.00015 1.90449 A13 2.09393 0.00000 0.00000 -0.00002 -0.00002 2.09391 A14 2.09537 0.00000 0.00000 0.00000 0.00000 2.09538 A15 1.90447 0.00000 0.00000 -0.00010 -0.00010 1.90438 A16 2.00989 0.00000 0.00000 0.00012 0.00012 2.01002 A17 1.58458 0.00000 0.00000 -0.00020 -0.00020 1.58439 A18 1.59388 0.00000 0.00000 0.00008 0.00008 1.59396 A19 1.78454 0.00000 0.00000 0.00021 0.00021 1.78475 A20 2.10573 0.00000 0.00000 0.00003 0.00003 2.10576 A21 2.09509 0.00000 0.00000 -0.00012 -0.00012 2.09497 A22 1.47737 0.00000 0.00000 0.00016 0.00016 1.47753 A23 1.82353 0.00000 0.00000 -0.00014 -0.00014 1.82339 A24 1.99836 0.00000 0.00000 0.00000 0.00000 1.99836 A25 1.78479 0.00000 0.00000 -0.00012 -0.00012 1.78467 A26 2.10574 0.00000 0.00000 0.00003 0.00003 2.10577 A27 2.09500 0.00000 0.00000 -0.00001 -0.00001 2.09499 A28 1.47753 0.00000 0.00000 -0.00020 -0.00020 1.47733 A29 1.82339 0.00000 0.00000 0.00008 0.00008 1.82347 A30 1.99832 0.00000 0.00000 0.00008 0.00008 1.99840 D1 -0.00011 0.00000 0.00000 0.00010 0.00010 -0.00001 D2 2.90366 0.00000 0.00000 -0.00010 -0.00010 2.90356 D3 -2.90378 0.00000 0.00000 0.00016 0.00016 -2.90362 D4 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00006 D5 1.01090 -0.00001 0.00000 -0.00012 -0.00012 1.01078 D6 -0.57790 0.00000 0.00000 0.00018 0.00018 -0.57772 D7 3.01632 0.00000 0.00000 -0.00011 -0.00011 3.01621 D8 -1.89107 0.00000 0.00000 -0.00004 -0.00004 -1.89112 D9 2.80331 0.00000 0.00000 0.00026 0.00026 2.80357 D10 0.11434 0.00000 0.00000 -0.00003 -0.00003 0.11431 D11 -1.01089 0.00000 0.00000 0.00006 0.00006 -1.01083 D12 0.57757 0.00000 0.00000 0.00037 0.00037 0.57794 D13 -3.01633 0.00000 0.00000 0.00014 0.00014 -3.01620 D14 1.89118 0.00000 0.00000 -0.00016 -0.00016 1.89102 D15 -2.80355 0.00000 0.00000 0.00016 0.00016 -2.80339 D16 -0.11427 0.00000 0.00000 -0.00008 -0.00008 -0.11435 D17 -0.00013 0.00000 0.00000 -0.00009 -0.00009 -0.00022 D18 2.69211 0.00000 0.00000 0.00020 0.00020 2.69231 D19 -1.78942 0.00000 0.00000 0.00023 0.00023 -1.78919 D20 -2.69265 0.00000 0.00000 0.00026 0.00026 -2.69238 D21 -0.00041 0.00000 0.00000 0.00055 0.00055 0.00014 D22 1.80125 0.00000 0.00000 0.00058 0.00058 1.80183 D23 1.78886 0.00000 0.00000 0.00003 0.00003 1.78889 D24 -1.80208 0.00000 0.00000 0.00031 0.00031 -1.80177 D25 -0.00043 0.00000 0.00000 0.00035 0.00035 -0.00008 D26 2.99770 0.00000 0.00000 -0.00046 -0.00046 2.99724 D27 0.89914 0.00000 0.00000 -0.00052 -0.00052 0.89862 D28 -1.08966 0.00000 0.00000 -0.00055 -0.00055 -1.09021 D29 -1.27505 0.00000 0.00000 -0.00042 -0.00042 -1.27546 D30 2.90958 0.00000 0.00000 -0.00048 -0.00048 2.90910 D31 0.92078 0.00000 0.00000 -0.00051 -0.00051 0.92027 D32 0.86409 0.00000 0.00000 -0.00036 -0.00036 0.86373 D33 -1.23448 0.00000 0.00000 -0.00042 -0.00042 -1.23489 D34 3.05991 0.00000 0.00000 -0.00045 -0.00045 3.05946 D35 -0.86335 0.00000 0.00000 -0.00023 -0.00023 -0.86357 D36 1.23526 0.00000 0.00000 -0.00024 -0.00024 1.23502 D37 -3.05913 0.00000 0.00000 -0.00020 -0.00020 -3.05933 D38 -2.99698 0.00000 0.00000 -0.00010 -0.00010 -2.99708 D39 -0.89837 0.00000 0.00000 -0.00011 -0.00011 -0.89848 D40 1.09042 0.00000 0.00000 -0.00007 -0.00007 1.09035 D41 1.27578 0.00000 0.00000 -0.00021 -0.00021 1.27557 D42 -2.90879 0.00000 0.00000 -0.00023 -0.00023 -2.90902 D43 -0.92000 0.00000 0.00000 -0.00019 -0.00019 -0.92018 Item Value Threshold Converged? Maximum Force 0.000043 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000888 0.000060 NO RMS Displacement 0.000229 0.000040 NO Predicted change in Energy=-1.601473D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310557 -0.082724 0.540656 2 6 0 -0.817020 1.230071 0.520308 3 1 0 -0.940543 -0.865842 0.960088 4 1 0 -1.814024 1.398292 0.924986 5 6 0 1.552005 2.154406 1.914031 6 1 0 2.134033 2.953746 1.464244 7 1 0 0.835058 2.471428 2.662988 8 6 0 2.050998 0.861411 1.934111 9 1 0 3.023635 0.648276 1.499879 10 1 0 1.724923 0.165338 2.698708 11 6 0 -0.008568 2.324368 0.271606 12 1 0 0.837706 2.244740 -0.401082 13 1 0 -0.406709 3.330524 0.378134 14 6 0 1.025828 -0.356959 0.313102 15 1 0 1.606440 0.252211 -0.370143 16 1 0 1.405343 -1.366514 0.450863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407249 0.000000 3 H 1.089073 2.145114 0.000000 4 H 2.145118 1.089073 2.427035 0.000000 5 C 3.218703 2.899852 4.030472 3.588881 0.000000 6 H 4.006144 3.545531 4.929142 4.277545 1.086282 7 H 3.512894 2.976812 4.146083 3.345132 1.084183 8 C 2.900009 3.218739 3.589073 4.030505 1.386086 9 H 3.545604 4.006080 4.277691 4.929095 2.146077 10 H 2.976894 3.512912 3.345271 4.146132 2.145230 11 C 2.440836 1.383089 3.394116 2.131712 2.271967 12 H 2.760882 2.148636 3.832842 3.083279 2.424486 13 H 3.418468 2.144871 4.270027 2.452163 2.752961 14 C 1.383079 2.440837 2.131705 3.394122 3.024366 15 H 2.148630 2.760846 3.083290 3.832810 2.973006 16 H 2.144875 3.418475 2.452175 4.270043 3.815658 6 7 8 9 10 6 H 0.000000 7 H 1.832199 0.000000 8 C 2.146051 2.145210 0.000000 9 H 2.471407 3.076780 1.086281 0.000000 10 H 3.076766 2.472081 1.084182 1.832233 0.000000 11 C 2.531648 2.540087 3.024232 3.675894 3.682014 12 H 2.379621 3.072446 2.973013 3.307663 3.836635 13 H 2.788722 2.738721 3.815483 4.496669 4.466243 14 C 3.676141 3.682136 2.272239 2.531832 2.540205 15 H 3.307813 3.836645 2.424530 2.379557 3.072366 16 H 4.496952 4.466376 2.753278 2.789029 2.738887 11 12 13 14 15 11 C 0.000000 12 H 1.083988 0.000000 13 H 1.087297 1.826109 0.000000 14 C 2.874232 2.704494 3.956504 0.000000 15 H 2.704427 2.135903 3.753492 1.083985 0.000000 16 H 3.956499 3.753555 5.034976 1.087295 1.826133 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 1.322855 0.703366 0.289992 2 6 0 1.322543 -0.703883 0.289956 3 1 0 1.870561 1.213114 1.081354 4 1 0 1.870028 -1.213921 1.081284 5 6 0 -1.576612 -0.692779 0.227379 6 1 0 -2.075695 -1.235370 -0.570442 7 1 0 -1.474103 -1.235766 1.160176 8 6 0 -1.576460 0.693307 0.227370 9 1 0 -2.075239 1.236037 -0.570547 10 1 0 -1.473702 1.236316 1.160126 11 6 0 0.446609 -1.437155 -0.489779 12 1 0 0.126150 -1.067931 -1.457256 13 1 0 0.393422 -2.517518 -0.379323 14 6 0 0.447304 1.437078 -0.489743 15 1 0 0.126567 1.067972 -1.457169 16 1 0 0.394588 2.517458 -0.379247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403914 3.4582452 2.2556219 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9834011112 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000005 0.000286 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885627 A.U. after 9 cycles NFock= 9 Conv=0.37D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001258 0.000025764 -0.000004294 2 6 0.000017764 -0.000018106 -0.000002036 3 1 0.000000215 -0.000002316 -0.000002112 4 1 -0.000000346 0.000001220 0.000000056 5 6 0.000012546 -0.000015146 -0.000001744 6 1 -0.000001381 0.000002723 0.000001119 7 1 -0.000002216 -0.000000739 0.000000629 8 6 -0.000010356 0.000015164 -0.000010584 9 1 0.000001141 -0.000002231 0.000005864 10 1 0.000001378 -0.000000313 0.000000632 11 6 -0.000010602 -0.000006457 0.000007468 12 1 -0.000000966 0.000000560 0.000001839 13 1 0.000001315 0.000001764 -0.000004028 14 6 -0.000012759 0.000002346 0.000011920 15 1 -0.000000489 -0.000004379 -0.000001133 16 1 0.000003497 0.000000147 -0.000003597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025764 RMS 0.000007683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022889 RMS 0.000003546 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 17 18 19 21 22 23 24 25 26 27 28 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 --- -0.04007 0.00113 0.00630 0.01094 0.01317 Eigenvalues --- 0.01568 0.01715 0.02434 0.02566 0.02962 Eigenvalues --- 0.03137 0.03434 0.03640 0.04486 0.04563 Eigenvalues --- 0.05135 0.05637 0.05729 0.05865 0.06073 Eigenvalues --- 0.06439 0.07278 0.07462 0.08525 0.09253 Eigenvalues --- 0.12555 0.16560 0.17038 0.29016 0.29121 Eigenvalues --- 0.29428 0.29456 0.29585 0.29829 0.30651 Eigenvalues --- 0.38023 0.39373 0.39530 0.39688 0.41026 Eigenvalues --- 0.43294 0.46773 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D12 D18 1 0.61084 0.58319 -0.16493 -0.16217 0.15993 D6 R8 R1 D15 A28 1 0.15680 -0.15067 0.12161 -0.11780 -0.11352 RFO step: Lambda0=6.216013815D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011533 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65932 -0.00002 0.00000 -0.00009 -0.00009 2.65922 R2 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R3 2.61364 -0.00001 0.00000 -0.00003 -0.00003 2.61361 R4 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R5 2.61366 -0.00001 0.00000 -0.00004 -0.00004 2.61362 R6 2.05278 0.00000 0.00000 0.00001 0.00001 2.05278 R7 2.04881 0.00000 0.00000 0.00001 0.00001 2.04882 R8 2.61932 -0.00001 0.00000 -0.00007 -0.00007 2.61926 R9 4.29340 0.00000 0.00000 0.00016 0.00016 4.29356 R10 2.05277 0.00000 0.00000 0.00000 0.00000 2.05278 R11 2.04881 0.00000 0.00000 0.00001 0.00001 2.04881 R12 4.29391 0.00000 0.00000 -0.00011 -0.00011 4.29380 R13 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R14 2.05469 0.00000 0.00000 0.00000 0.00000 2.05470 R15 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R16 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 A1 2.05803 0.00000 0.00000 0.00003 0.00003 2.05806 A2 2.12979 0.00000 0.00000 0.00001 0.00001 2.12981 A3 2.07113 0.00000 0.00000 -0.00004 -0.00004 2.07110 A4 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 A5 2.12978 0.00000 0.00000 0.00002 0.00002 2.12980 A6 2.07113 0.00000 0.00000 -0.00001 -0.00001 2.07112 A7 2.00996 0.00000 0.00000 -0.00004 -0.00004 2.00992 A8 2.09386 0.00000 0.00000 0.00005 0.00005 2.09391 A9 1.58445 0.00000 0.00000 0.00006 0.00006 1.58451 A10 2.09534 0.00000 0.00000 0.00001 0.00001 2.09535 A11 1.59409 0.00000 0.00000 -0.00010 -0.00010 1.59400 A12 1.90449 0.00000 0.00000 -0.00002 -0.00002 1.90447 A13 2.09391 0.00000 0.00000 0.00005 0.00005 2.09395 A14 2.09538 0.00000 0.00000 -0.00001 -0.00001 2.09537 A15 1.90438 0.00000 0.00000 0.00002 0.00002 1.90440 A16 2.01002 0.00000 0.00000 -0.00006 -0.00006 2.00995 A17 1.58439 0.00000 0.00000 0.00002 0.00002 1.58441 A18 1.59396 0.00000 0.00000 0.00001 0.00001 1.59397 A19 1.78475 0.00000 0.00000 0.00004 0.00004 1.78478 A20 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A21 2.09497 0.00000 0.00000 0.00005 0.00005 2.09502 A22 1.47753 0.00000 0.00000 -0.00011 -0.00011 1.47742 A23 1.82339 0.00000 0.00000 0.00007 0.00007 1.82346 A24 1.99836 0.00000 0.00000 -0.00003 -0.00003 1.99832 A25 1.78467 0.00000 0.00000 0.00002 0.00002 1.78470 A26 2.10577 0.00000 0.00000 0.00001 0.00001 2.10578 A27 2.09499 0.00000 0.00000 0.00003 0.00003 2.09503 A28 1.47733 0.00000 0.00000 0.00005 0.00005 1.47739 A29 1.82347 0.00000 0.00000 -0.00001 -0.00001 1.82346 A30 1.99840 0.00000 0.00000 -0.00008 -0.00008 1.99832 D1 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D2 2.90356 0.00000 0.00000 0.00010 0.00010 2.90365 D3 -2.90362 0.00000 0.00000 0.00002 0.00002 -2.90360 D4 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D5 1.01078 0.00000 0.00000 -0.00001 -0.00001 1.01077 D6 -0.57772 0.00000 0.00000 -0.00009 -0.00009 -0.57781 D7 3.01621 0.00000 0.00000 0.00002 0.00002 3.01622 D8 -1.89112 0.00000 0.00000 -0.00006 -0.00006 -1.89117 D9 2.80357 0.00000 0.00000 -0.00014 -0.00014 2.80343 D10 0.11431 0.00000 0.00000 -0.00003 -0.00003 0.11428 D11 -1.01083 0.00000 0.00000 0.00006 0.00006 -1.01077 D12 0.57794 0.00000 0.00000 -0.00005 -0.00005 0.57789 D13 -3.01620 0.00000 0.00000 -0.00007 -0.00007 -3.01627 D14 1.89102 0.00000 0.00000 0.00010 0.00010 1.89112 D15 -2.80339 0.00000 0.00000 -0.00001 -0.00001 -2.80341 D16 -0.11435 0.00000 0.00000 -0.00003 -0.00003 -0.11438 D17 -0.00022 0.00000 0.00000 0.00020 0.00020 -0.00001 D18 2.69231 0.00000 0.00000 0.00012 0.00012 2.69243 D19 -1.78919 0.00000 0.00000 0.00014 0.00014 -1.78905 D20 -2.69238 0.00000 0.00000 0.00016 0.00016 -2.69222 D21 0.00014 0.00000 0.00000 0.00008 0.00008 0.00022 D22 1.80183 0.00000 0.00000 0.00010 0.00010 1.80193 D23 1.78889 0.00000 0.00000 0.00029 0.00029 1.78918 D24 -1.80177 0.00000 0.00000 0.00021 0.00021 -1.80156 D25 -0.00008 0.00000 0.00000 0.00023 0.00023 0.00015 D26 2.99724 0.00000 0.00000 -0.00017 -0.00017 2.99707 D27 0.89862 0.00000 0.00000 -0.00013 -0.00013 0.89849 D28 -1.09021 0.00000 0.00000 -0.00007 -0.00007 -1.09029 D29 -1.27546 0.00000 0.00000 -0.00021 -0.00021 -1.27567 D30 2.90910 0.00000 0.00000 -0.00017 -0.00017 2.90893 D31 0.92027 0.00000 0.00000 -0.00011 -0.00011 0.92016 D32 0.86373 0.00000 0.00000 -0.00025 -0.00025 0.86348 D33 -1.23489 0.00000 0.00000 -0.00021 -0.00021 -1.23510 D34 3.05946 0.00000 0.00000 -0.00015 -0.00015 3.05931 D35 -0.86357 0.00000 0.00000 -0.00017 -0.00017 -0.86374 D36 1.23502 0.00000 0.00000 -0.00015 -0.00015 1.23488 D37 -3.05933 0.00000 0.00000 -0.00022 -0.00022 -3.05954 D38 -2.99708 0.00000 0.00000 -0.00023 -0.00023 -2.99731 D39 -0.89848 0.00000 0.00000 -0.00021 -0.00021 -0.89869 D40 1.09035 0.00000 0.00000 -0.00028 -0.00028 1.09007 D41 1.27557 0.00000 0.00000 -0.00017 -0.00017 1.27540 D42 -2.90902 0.00000 0.00000 -0.00015 -0.00015 -2.90916 D43 -0.92018 0.00000 0.00000 -0.00022 -0.00022 -0.92040 Item Value Threshold Converged? Maximum Force 0.000023 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000364 0.000060 NO RMS Displacement 0.000115 0.000040 NO Predicted change in Energy=-4.376377D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310542 -0.082704 0.540635 2 6 0 -0.817040 1.230027 0.520337 3 1 0 -0.940504 -0.865898 0.959969 4 1 0 -1.814058 1.398195 0.925011 5 6 0 1.552134 2.154417 1.913982 6 1 0 2.134208 2.953687 1.464125 7 1 0 0.835223 2.471581 2.662919 8 6 0 2.050955 0.861395 1.934140 9 1 0 3.023629 0.648094 1.500069 10 1 0 1.724730 0.165392 2.698741 11 6 0 -0.008666 2.324362 0.271654 12 1 0 0.837619 2.244770 -0.401024 13 1 0 -0.406835 3.330513 0.378145 14 6 0 1.025840 -0.356891 0.313112 15 1 0 1.606448 0.252269 -0.370149 16 1 0 1.405407 -1.366436 0.450812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407201 0.000000 3 H 1.089076 2.145092 0.000000 4 H 2.145080 1.089076 2.427023 0.000000 5 C 3.218751 2.899953 4.030594 3.589036 0.000000 6 H 4.006159 3.545646 4.929225 4.277733 1.086285 7 H 3.513010 2.976925 4.146324 3.345320 1.084186 8 C 2.899973 3.218714 3.589063 4.030486 1.386050 9 H 3.545599 4.006152 4.277643 4.929153 2.146073 10 H 2.976794 3.512760 3.345199 4.145954 2.145194 11 C 2.440789 1.383070 3.394092 2.131689 2.272052 12 H 2.760821 2.148606 3.832791 3.083253 2.424448 13 H 3.418439 2.144884 4.270034 2.452180 2.753099 14 C 1.383062 2.440790 2.131670 3.394078 3.024308 15 H 2.148624 2.760845 3.083257 3.832811 2.972939 16 H 2.144882 3.418439 2.452158 4.270013 3.815600 6 7 8 9 10 6 H 0.000000 7 H 1.832183 0.000000 8 C 2.146050 2.145186 0.000000 9 H 2.471461 3.076759 1.086282 0.000000 10 H 3.076774 2.472046 1.084185 1.832199 0.000000 11 C 2.531787 2.540073 3.024264 3.676097 3.681924 12 H 2.379598 3.072327 2.973029 3.307895 3.836577 13 H 2.788951 2.738734 3.815546 4.496906 4.466176 14 C 3.676036 3.682143 2.272182 2.531802 2.540168 15 H 3.307680 3.836617 2.424534 2.379663 3.072397 16 H 4.496823 4.466420 2.753221 2.788892 2.738914 11 12 13 14 15 11 C 0.000000 12 H 1.083988 0.000000 13 H 1.087299 1.826091 0.000000 14 C 2.874202 2.704452 3.956480 0.000000 15 H 2.704454 2.135910 3.753510 1.083987 0.000000 16 H 3.956475 3.753508 5.034961 1.087297 1.826089 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 1.322800 0.703457 0.289945 2 6 0 1.322619 -0.703744 0.289975 3 1 0 1.870530 1.213324 1.081218 4 1 0 1.870183 -1.213699 1.081307 5 6 0 -1.576636 -0.692861 0.227288 6 1 0 -2.075667 -1.235408 -0.570599 7 1 0 -1.474137 -1.235963 1.160024 8 6 0 -1.576482 0.693189 0.227436 9 1 0 -2.075370 1.236053 -0.570323 10 1 0 -1.473658 1.236084 1.160254 11 6 0 0.446773 -1.437145 -0.489704 12 1 0 0.126248 -1.067973 -1.457178 13 1 0 0.393712 -2.517518 -0.379268 14 6 0 0.447155 1.437058 -0.489758 15 1 0 0.126447 1.067937 -1.457190 16 1 0 0.394343 2.517443 -0.379337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405419 3.4582012 2.2556125 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9847335122 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000002 -0.000039 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885629 A.U. after 8 cycles NFock= 8 Conv=0.58D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000160 -0.000014759 0.000000490 2 6 -0.000009036 0.000011569 0.000003207 3 1 -0.000000371 0.000001533 0.000001028 4 1 0.000000296 0.000000531 -0.000001078 5 6 -0.000002180 0.000015455 0.000004993 6 1 -0.000000470 -0.000000699 -0.000000713 7 1 -0.000002086 -0.000002904 -0.000001403 8 6 0.000002160 -0.000015581 -0.000003823 9 1 -0.000000621 0.000000545 -0.000000336 10 1 0.000000573 0.000001820 0.000001190 11 6 0.000002809 0.000007590 -0.000005264 12 1 -0.000000661 0.000000266 0.000001236 13 1 -0.000000148 -0.000000889 0.000000563 14 6 0.000012370 -0.000004156 -0.000001184 15 1 -0.000001356 0.000000705 0.000001672 16 1 -0.000001440 -0.000001028 -0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015581 RMS 0.000005160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018464 RMS 0.000002889 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 17 18 19 21 22 23 24 25 26 27 28 30 31 32 33 34 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 --- -0.03982 -0.00200 0.00737 0.01126 0.01404 Eigenvalues --- 0.01540 0.01712 0.02427 0.02561 0.02961 Eigenvalues --- 0.03122 0.03426 0.03735 0.04545 0.04688 Eigenvalues --- 0.05135 0.05638 0.05724 0.05865 0.06097 Eigenvalues --- 0.06441 0.07240 0.07463 0.08523 0.09253 Eigenvalues --- 0.12581 0.16557 0.17083 0.29016 0.29196 Eigenvalues --- 0.29428 0.29460 0.29591 0.29834 0.30743 Eigenvalues --- 0.38484 0.39373 0.39532 0.39700 0.41094 Eigenvalues --- 0.43351 0.46778 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D12 D6 1 0.60976 0.58718 -0.16582 -0.16423 0.15845 D18 R8 R1 D15 D9 1 0.15674 -0.14583 0.12508 -0.11695 0.11509 RFO step: Lambda0=1.655250936D-11 Lambda=-2.00016261D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08068724 RMS(Int)= 0.00352494 Iteration 2 RMS(Cart)= 0.00433056 RMS(Int)= 0.00113152 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00113151 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65922 0.00002 0.00000 0.02246 0.02306 2.68229 R2 2.05805 0.00000 0.00000 -0.00141 -0.00141 2.05664 R3 2.61361 0.00001 0.00000 0.01777 0.01771 2.63132 R4 2.05805 0.00000 0.00000 -0.00127 -0.00127 2.05678 R5 2.61362 0.00001 0.00000 0.00944 0.01014 2.62376 R6 2.05278 0.00000 0.00000 -0.00142 -0.00142 2.05136 R7 2.04882 0.00000 0.00000 -0.00322 -0.00322 2.04559 R8 2.61926 0.00001 0.00000 0.02396 0.02330 2.64256 R9 4.29356 0.00000 0.00000 0.04661 0.04654 4.34010 R10 2.05278 0.00000 0.00000 -0.00169 -0.00169 2.05109 R11 2.04881 0.00000 0.00000 -0.00087 -0.00087 2.04794 R12 4.29380 0.00000 0.00000 -0.03548 -0.03579 4.25801 R13 2.04844 0.00000 0.00000 -0.00161 -0.00161 2.04683 R14 2.05470 0.00000 0.00000 -0.00113 -0.00113 2.05356 R15 2.04844 0.00000 0.00000 -0.00122 -0.00122 2.04722 R16 2.05469 0.00000 0.00000 -0.00043 -0.00043 2.05427 A1 2.05806 0.00000 0.00000 0.00428 0.00446 2.06252 A2 2.12981 0.00000 0.00000 -0.00365 -0.00440 2.12541 A3 2.07110 0.00000 0.00000 0.00062 0.00103 2.07212 A4 2.05804 0.00000 0.00000 0.00760 0.00729 2.06534 A5 2.12980 0.00000 0.00000 0.00744 0.00743 2.13722 A6 2.07112 0.00000 0.00000 -0.00931 -0.00949 2.06162 A7 2.00992 0.00000 0.00000 0.01593 0.01599 2.02591 A8 2.09391 0.00000 0.00000 -0.00827 -0.00833 2.08558 A9 1.58451 0.00000 0.00000 0.02585 0.02826 1.61278 A10 2.09535 0.00000 0.00000 0.00450 0.00458 2.09993 A11 1.59400 0.00000 0.00000 -0.05359 -0.05174 1.54226 A12 1.90447 0.00000 0.00000 0.00147 -0.00371 1.90076 A13 2.09395 0.00000 0.00000 0.00363 0.00403 2.09798 A14 2.09537 0.00000 0.00000 -0.01436 -0.01418 2.08119 A15 1.90440 0.00000 0.00000 0.00287 -0.00256 1.90184 A16 2.00995 0.00000 0.00000 0.00447 0.00434 2.01429 A17 1.58441 0.00000 0.00000 -0.02079 -0.01874 1.56567 A18 1.59397 0.00000 0.00000 0.03359 0.03613 1.63011 A19 1.78478 0.00000 0.00000 0.00385 0.00177 1.78655 A20 2.10574 0.00000 0.00000 0.00972 0.00996 2.11570 A21 2.09502 0.00000 0.00000 -0.01066 -0.01062 2.08439 A22 1.47742 0.00000 0.00000 -0.02232 -0.02226 1.45515 A23 1.82346 0.00000 0.00000 0.00620 0.00780 1.83126 A24 1.99832 0.00000 0.00000 0.00684 0.00677 2.00510 A25 1.78470 0.00000 0.00000 -0.02864 -0.03097 1.75373 A26 2.10578 0.00000 0.00000 -0.01262 -0.01260 2.09318 A27 2.09503 0.00000 0.00000 -0.00482 -0.00425 2.09078 A28 1.47739 0.00000 0.00000 0.02474 0.02455 1.50193 A29 1.82346 0.00000 0.00000 0.01235 0.01385 1.83731 A30 1.99832 0.00000 0.00000 0.01539 0.01503 2.01335 D1 0.00005 0.00000 0.00000 -0.00317 -0.00330 -0.00325 D2 2.90365 0.00000 0.00000 0.02320 0.02241 2.92606 D3 -2.90360 0.00000 0.00000 -0.00939 -0.00876 -2.91237 D4 0.00000 0.00000 0.00000 0.01699 0.01694 0.01694 D5 1.01077 0.00000 0.00000 0.03239 0.03059 1.04136 D6 -0.57781 0.00000 0.00000 0.02305 0.02260 -0.55520 D7 3.01622 0.00000 0.00000 0.02438 0.02338 3.03961 D8 -1.89117 0.00000 0.00000 0.02566 0.02465 -1.86652 D9 2.80343 0.00000 0.00000 0.01631 0.01666 2.82010 D10 0.11428 0.00000 0.00000 0.01765 0.01744 0.13172 D11 -1.01077 0.00000 0.00000 0.01905 0.02074 -0.99003 D12 0.57789 0.00000 0.00000 -0.00287 -0.00241 0.57548 D13 -3.01627 0.00000 0.00000 0.01380 0.01503 -3.00124 D14 1.89112 0.00000 0.00000 0.04785 0.04859 1.93971 D15 -2.80341 0.00000 0.00000 0.02592 0.02544 -2.77797 D16 -0.11438 0.00000 0.00000 0.04260 0.04288 -0.07150 D17 -0.00001 0.00000 0.00000 0.11600 0.11602 0.11601 D18 2.69243 0.00000 0.00000 0.10129 0.10270 2.79513 D19 -1.78905 0.00000 0.00000 0.13835 0.13922 -1.64983 D20 -2.69222 0.00000 0.00000 0.08125 0.07994 -2.61228 D21 0.00022 0.00000 0.00000 0.06655 0.06663 0.06685 D22 1.80193 0.00000 0.00000 0.10360 0.10314 1.90507 D23 1.78918 0.00000 0.00000 0.14533 0.14483 1.93401 D24 -1.80156 0.00000 0.00000 0.13063 0.13151 -1.67005 D25 0.00015 0.00000 0.00000 0.16768 0.16803 0.16818 D26 2.99707 0.00000 0.00000 -0.14622 -0.14565 2.85142 D27 0.89849 0.00000 0.00000 -0.15184 -0.15159 0.74690 D28 -1.09029 0.00000 0.00000 -0.15360 -0.15326 -1.24354 D29 -1.27567 0.00000 0.00000 -0.13084 -0.13089 -1.40656 D30 2.90893 0.00000 0.00000 -0.13646 -0.13683 2.77210 D31 0.92016 0.00000 0.00000 -0.13822 -0.13849 0.78167 D32 0.86348 0.00000 0.00000 -0.14841 -0.14769 0.71580 D33 -1.23510 0.00000 0.00000 -0.15404 -0.15363 -1.38873 D34 3.05931 0.00000 0.00000 -0.15580 -0.15529 2.90402 D35 -0.86374 0.00000 0.00000 -0.15719 -0.15688 -1.02063 D36 1.23488 0.00000 0.00000 -0.16576 -0.16588 1.06899 D37 -3.05954 0.00000 0.00000 -0.14375 -0.14362 3.08002 D38 -2.99731 0.00000 0.00000 -0.15310 -0.15298 3.13289 D39 -0.89869 0.00000 0.00000 -0.16167 -0.16198 -1.06067 D40 1.09007 0.00000 0.00000 -0.13966 -0.13972 0.95035 D41 1.27540 0.00000 0.00000 -0.15778 -0.15731 1.11809 D42 -2.90916 0.00000 0.00000 -0.16635 -0.16631 -3.07547 D43 -0.92040 0.00000 0.00000 -0.14434 -0.14405 -1.06445 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.299390 0.000060 NO RMS Displacement 0.080698 0.000040 NO Predicted change in Energy=-5.596425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284006 -0.099722 0.537380 2 6 0 -0.822601 1.213500 0.546126 3 1 0 -0.891129 -0.906822 0.942905 4 1 0 -1.820793 1.359747 0.954594 5 6 0 1.604941 2.168109 1.874125 6 1 0 2.239474 2.878708 1.353742 7 1 0 0.914247 2.586075 2.595244 8 6 0 2.003841 0.831361 1.971366 9 1 0 2.987152 0.528418 1.625828 10 1 0 1.566299 0.202740 2.738082 11 6 0 -0.049167 2.337723 0.289860 12 1 0 0.783302 2.300646 -0.402099 13 1 0 -0.477610 3.325462 0.437242 14 6 0 1.065334 -0.337224 0.288891 15 1 0 1.616451 0.318644 -0.374239 16 1 0 1.462811 -1.344595 0.383430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419406 0.000000 3 H 1.088328 2.158216 0.000000 4 H 2.160054 1.088403 2.449846 0.000000 5 C 3.240072 2.927084 4.068505 3.637945 0.000000 6 H 3.988163 3.577914 4.929473 4.353428 1.085534 7 H 3.589445 3.016536 4.264966 3.417024 1.082482 8 C 2.856130 3.188435 3.529853 3.992598 1.398381 9 H 3.504247 4.018620 4.191343 4.925241 2.158875 10 H 2.891055 3.396049 3.239250 3.998986 2.147228 11 C 2.461210 1.388434 3.415032 2.130016 2.296680 12 H 2.789899 2.158690 3.860130 3.083378 2.423603 13 H 3.432113 2.142722 4.282397 2.436357 2.782287 14 C 1.392434 2.456667 2.140076 3.413590 3.013442 15 H 2.148910 2.756232 3.086193 3.829404 2.911322 16 H 2.150529 3.434156 2.458798 4.292056 3.818567 6 7 8 9 10 6 H 0.000000 7 H 1.839346 0.000000 8 C 2.151421 2.157651 0.000000 9 H 2.481314 3.077443 1.085390 0.000000 10 H 3.087130 2.475047 1.083725 1.833575 0.000000 11 C 2.581160 2.510905 3.051464 3.778575 3.627902 12 H 2.353204 3.013749 3.046613 3.479976 3.856816 13 H 2.902086 2.672252 3.838186 4.608770 4.384384 14 C 3.585350 3.726630 2.253244 2.496021 2.557550 15 H 3.150874 3.801600 2.432039 2.433741 3.114882 16 H 4.402386 4.543480 2.747551 2.715758 2.819457 11 12 13 14 15 11 C 0.000000 12 H 1.083137 0.000000 13 H 1.086699 1.828836 0.000000 14 C 2.897836 2.741417 3.977179 0.000000 15 H 2.700369 2.150174 3.752939 1.083343 0.000000 16 H 3.981745 3.790326 5.057426 1.087070 1.834129 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 1.300775 0.744938 0.274846 2 6 0 1.333021 -0.673618 0.311926 3 1 0 1.838865 1.291510 1.046971 4 1 0 1.896269 -1.156902 1.108048 5 6 0 -1.590274 -0.714040 0.168613 6 1 0 -2.064095 -1.161215 -0.699667 7 1 0 -1.515127 -1.343006 1.046408 8 6 0 -1.554522 0.678360 0.292759 9 1 0 -2.089112 1.303622 -0.415290 10 1 0 -1.388153 1.118749 1.268894 11 6 0 0.488846 -1.458546 -0.462030 12 1 0 0.167756 -1.136884 -1.445198 13 1 0 0.462094 -2.532921 -0.301046 14 6 0 0.400645 1.437124 -0.531079 15 1 0 0.082225 1.011382 -1.474999 16 1 0 0.338335 2.520353 -0.464335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2785863 3.4666831 2.2507217 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3514352414 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.001704 -0.000905 -0.008286 Ang= 0.97 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542912871 A.U. after 15 cycles NFock= 15 Conv=0.54D-09 -V/T= 2.0106 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 0.002608433 0.008611812 -0.002732264 2 6 0.006404755 -0.004993193 -0.002667959 3 1 -0.000391799 0.000086335 0.000086547 4 1 -0.000045650 -0.001071934 0.001070650 5 6 0.002460686 -0.011502018 -0.000492863 6 1 0.000402222 0.001141875 0.001143848 7 1 0.000037659 0.000355446 0.000511211 8 6 -0.003165259 0.010378014 -0.001186953 9 1 0.000176954 0.000130504 -0.000716213 10 1 0.000897074 -0.000544187 0.000676565 11 6 -0.002295648 -0.005864939 0.002003813 12 1 0.000142727 -0.000391267 -0.000360427 13 1 0.000386760 0.000597075 -0.000545334 14 6 -0.009439655 0.003578437 0.003589426 15 1 0.001143610 -0.000852928 -0.000490386 16 1 0.000677132 0.000340969 0.000110337 ------------------------------------------------------------------- Cartesian Forces: Max 0.011502018 RMS 0.003504242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011744344 RMS 0.002047484 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 19 20 21 25 29 30 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 --- -0.03712 0.00162 0.00302 0.00796 0.01336 Eigenvalues --- 0.01650 0.01704 0.02412 0.02567 0.02945 Eigenvalues --- 0.03132 0.03414 0.03742 0.04571 0.04863 Eigenvalues --- 0.05121 0.05536 0.05723 0.05834 0.06017 Eigenvalues --- 0.06421 0.07266 0.07447 0.08824 0.09201 Eigenvalues --- 0.12562 0.16530 0.17023 0.29016 0.29376 Eigenvalues --- 0.29435 0.29467 0.29691 0.29848 0.30748 Eigenvalues --- 0.39369 0.39496 0.39564 0.40224 0.42196 Eigenvalues --- 0.44667 0.46847 Eigenvectors required to have negative eigenvalues: R12 R9 D6 D20 D12 1 0.62412 0.55209 0.18529 -0.17152 -0.17056 D18 D9 R8 D15 A28 1 0.15081 0.14270 -0.13998 -0.12287 -0.11846 RFO step: Lambda0=8.073365404D-06 Lambda=-1.50886683D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04273926 RMS(Int)= 0.00100479 Iteration 2 RMS(Cart)= 0.00122894 RMS(Int)= 0.00031373 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68229 -0.01174 0.00000 -0.02541 -0.02521 2.65708 R2 2.05664 0.00019 0.00000 0.00122 0.00122 2.05786 R3 2.63132 -0.00730 0.00000 -0.01753 -0.01758 2.61374 R4 2.05678 0.00030 0.00000 0.00132 0.00132 2.05810 R5 2.62376 -0.00526 0.00000 -0.01133 -0.01107 2.61269 R6 2.05136 0.00043 0.00000 0.00159 0.00159 2.05295 R7 2.04559 0.00045 0.00000 0.00265 0.00265 2.04825 R8 2.64256 -0.01129 0.00000 -0.02362 -0.02382 2.61873 R9 4.34010 0.00030 0.00000 -0.01550 -0.01550 4.32459 R10 2.05109 0.00035 0.00000 0.00166 0.00166 2.05275 R11 2.04794 0.00043 0.00000 0.00136 0.00136 2.04931 R12 4.25801 -0.00062 0.00000 0.00552 0.00540 4.26342 R13 2.04683 0.00035 0.00000 0.00119 0.00119 2.04802 R14 2.05356 0.00032 0.00000 0.00113 0.00113 2.05470 R15 2.04722 0.00037 0.00000 0.00124 0.00124 2.04847 R16 2.05427 -0.00006 0.00000 0.00054 0.00054 2.05481 A1 2.06252 -0.00031 0.00000 -0.00545 -0.00536 2.05716 A2 2.12541 -0.00014 0.00000 0.00257 0.00227 2.12768 A3 2.07212 0.00041 0.00000 0.00184 0.00199 2.07412 A4 2.06534 -0.00086 0.00000 -0.00974 -0.00981 2.05552 A5 2.13722 -0.00068 0.00000 -0.00422 -0.00424 2.13299 A6 2.06162 0.00148 0.00000 0.01080 0.01072 2.07234 A7 2.02591 -0.00044 0.00000 -0.01249 -0.01250 2.01341 A8 2.08558 0.00033 0.00000 0.00813 0.00813 2.09372 A9 1.61278 0.00039 0.00000 -0.01345 -0.01271 1.60006 A10 2.09993 -0.00002 0.00000 -0.00297 -0.00298 2.09696 A11 1.54226 0.00101 0.00000 0.02754 0.02798 1.57024 A12 1.90076 -0.00108 0.00000 0.00222 0.00082 1.90158 A13 2.09798 -0.00017 0.00000 -0.00090 -0.00076 2.09722 A14 2.08119 0.00045 0.00000 0.00746 0.00751 2.08869 A15 1.90184 -0.00106 0.00000 0.00451 0.00300 1.90483 A16 2.01429 -0.00020 0.00000 -0.00497 -0.00501 2.00928 A17 1.56567 0.00062 0.00000 0.00891 0.00940 1.57508 A18 1.63011 0.00029 0.00000 -0.01842 -0.01765 1.61246 A19 1.78655 0.00149 0.00000 0.00385 0.00330 1.78985 A20 2.11570 -0.00029 0.00000 -0.00587 -0.00583 2.10986 A21 2.08439 0.00011 0.00000 0.00854 0.00856 2.09295 A22 1.45515 -0.00025 0.00000 0.00824 0.00829 1.46344 A23 1.83126 -0.00080 0.00000 -0.00407 -0.00371 1.82755 A24 2.00510 -0.00008 0.00000 -0.00693 -0.00695 1.99815 A25 1.75373 0.00225 0.00000 0.02553 0.02483 1.77856 A26 2.09318 0.00045 0.00000 0.00801 0.00797 2.10115 A27 2.09078 -0.00012 0.00000 0.00618 0.00643 2.09721 A28 1.50193 -0.00055 0.00000 -0.01204 -0.01215 1.48978 A29 1.83731 -0.00136 0.00000 -0.01315 -0.01286 1.82445 A30 2.01335 -0.00053 0.00000 -0.01545 -0.01562 1.99773 D1 -0.00325 0.00017 0.00000 0.00135 0.00126 -0.00198 D2 2.92606 0.00001 0.00000 -0.01481 -0.01497 2.91109 D3 -2.91237 0.00033 0.00000 0.00631 0.00639 -2.90598 D4 0.01694 0.00017 0.00000 -0.00984 -0.00984 0.00710 D5 1.04136 0.00009 0.00000 -0.01536 -0.01583 1.02553 D6 -0.55520 -0.00066 0.00000 -0.01769 -0.01781 -0.57301 D7 3.03961 -0.00004 0.00000 -0.01061 -0.01080 3.02880 D8 -1.86652 0.00035 0.00000 -0.00943 -0.00971 -1.87624 D9 2.82010 -0.00041 0.00000 -0.01176 -0.01169 2.80841 D10 0.13172 0.00021 0.00000 -0.00469 -0.00468 0.12703 D11 -0.99003 -0.00012 0.00000 -0.00488 -0.00444 -0.99447 D12 0.57548 0.00043 0.00000 0.00598 0.00610 0.58158 D13 -3.00124 -0.00025 0.00000 -0.00690 -0.00659 -3.00783 D14 1.93971 -0.00055 0.00000 -0.02337 -0.02322 1.91649 D15 -2.77797 0.00000 0.00000 -0.01251 -0.01267 -2.79064 D16 -0.07150 -0.00068 0.00000 -0.02539 -0.02536 -0.09686 D17 0.11601 -0.00060 0.00000 -0.06315 -0.06314 0.05286 D18 2.79513 -0.00047 0.00000 -0.06057 -0.06020 2.73493 D19 -1.64983 -0.00059 0.00000 -0.07683 -0.07652 -1.72635 D20 -2.61228 -0.00013 0.00000 -0.04015 -0.04052 -2.65279 D21 0.06685 0.00000 0.00000 -0.03758 -0.03757 0.02928 D22 1.90507 -0.00013 0.00000 -0.05383 -0.05390 1.85118 D23 1.93401 -0.00067 0.00000 -0.07445 -0.07451 1.85951 D24 -1.67005 -0.00054 0.00000 -0.07188 -0.07156 -1.74161 D25 0.16818 -0.00067 0.00000 -0.08813 -0.08789 0.08029 D26 2.85142 0.00010 0.00000 0.07646 0.07662 2.92804 D27 0.74690 0.00044 0.00000 0.08096 0.08102 0.82791 D28 -1.24354 0.00058 0.00000 0.08612 0.08620 -1.15734 D29 -1.40656 -0.00032 0.00000 0.06501 0.06501 -1.34155 D30 2.77210 0.00003 0.00000 0.06951 0.06940 2.84151 D31 0.78167 0.00016 0.00000 0.07467 0.07459 0.85625 D32 0.71580 -0.00014 0.00000 0.07281 0.07301 0.78880 D33 -1.38873 0.00021 0.00000 0.07731 0.07740 -1.31132 D34 2.90402 0.00034 0.00000 0.08247 0.08259 2.98661 D35 -1.02063 -0.00001 0.00000 0.08319 0.08336 -0.93727 D36 1.06899 0.00042 0.00000 0.08992 0.08992 1.15891 D37 3.08002 -0.00035 0.00000 0.06996 0.07010 -3.13307 D38 3.13289 0.00015 0.00000 0.07964 0.07970 -3.07059 D39 -1.06067 0.00058 0.00000 0.08637 0.08626 -0.97441 D40 0.95035 -0.00020 0.00000 0.06640 0.06644 1.01679 D41 1.11809 0.00031 0.00000 0.08447 0.08461 1.20271 D42 -3.07547 0.00073 0.00000 0.09120 0.09117 -2.98430 D43 -1.06445 -0.00004 0.00000 0.07123 0.07135 -0.99309 Item Value Threshold Converged? Maximum Force 0.011744 0.000015 NO RMS Force 0.002047 0.000010 NO Maximum Displacement 0.160952 0.000060 NO RMS Displacement 0.042765 0.000040 NO Predicted change in Energy=-8.691373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299392 -0.086551 0.537384 2 6 0 -0.820638 1.219295 0.528027 3 1 0 -0.920790 -0.879695 0.950483 4 1 0 -1.820402 1.369561 0.933035 5 6 0 1.581983 2.158093 1.895432 6 1 0 2.189420 2.918903 1.413354 7 1 0 0.879067 2.524750 2.634539 8 6 0 2.029096 0.847572 1.950168 9 1 0 3.007384 0.587744 1.555928 10 1 0 1.651471 0.183185 2.719593 11 6 0 -0.030483 2.326449 0.280275 12 1 0 0.810526 2.268558 -0.400831 13 1 0 -0.442144 3.325154 0.404142 14 6 0 1.040502 -0.340516 0.306654 15 1 0 1.609234 0.287799 -0.369233 16 1 0 1.433713 -1.347529 0.423526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406065 0.000000 3 H 1.088973 2.143422 0.000000 4 H 2.142492 1.089101 2.422552 0.000000 5 C 3.228358 2.919542 4.047833 3.622735 0.000000 6 H 3.999283 3.568322 4.931227 4.325487 1.086375 7 H 3.550453 3.005096 4.203066 3.393627 1.083885 8 C 2.879306 3.206501 3.561551 4.015677 1.385774 9 H 3.525177 4.013625 4.236801 4.930187 2.147796 10 H 2.939501 3.462342 3.297877 4.080830 2.141104 11 C 2.441513 1.382576 3.394287 2.132027 2.288475 12 H 2.767437 2.150447 3.838620 3.083695 2.424907 13 H 3.417289 2.143186 4.267123 2.450238 2.771834 14 C 1.383131 2.438413 2.133518 3.391385 3.010060 15 H 2.145914 2.752641 3.083134 3.824724 2.937252 16 H 2.146318 3.417836 2.457689 4.269829 3.804980 6 7 8 9 10 6 H 0.000000 7 H 1.834032 0.000000 8 C 2.145760 2.145660 0.000000 9 H 2.474610 3.073292 1.086270 0.000000 10 H 3.078928 2.467137 1.084447 1.832016 0.000000 11 C 2.561803 2.531632 3.036031 3.725455 3.656886 12 H 2.369718 3.046933 3.005214 3.388248 3.846169 13 H 2.847574 2.713100 3.825655 4.551842 4.429052 14 C 3.628857 3.695248 2.256104 2.508181 2.543584 15 H 3.230625 3.815722 2.422653 2.398131 3.090886 16 H 4.444467 4.493412 2.739267 2.739353 2.768109 11 12 13 14 15 11 C 0.000000 12 H 1.083768 0.000000 13 H 1.087299 1.825803 0.000000 14 C 2.874092 2.713060 3.955361 0.000000 15 H 2.695667 2.135963 3.745902 1.084001 0.000000 16 H 3.957588 3.760853 5.035194 1.087359 1.825807 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 1.305278 0.732985 0.280149 2 6 0 1.338199 -0.672577 0.298336 3 1 0 1.844412 1.264920 1.062608 4 1 0 1.903237 -1.156719 1.093621 5 6 0 -1.579361 -0.714288 0.199208 6 1 0 -2.063000 -1.221139 -0.631097 7 1 0 -1.487466 -1.296766 1.108649 8 6 0 -1.573244 0.670311 0.255943 9 1 0 -2.093036 1.249897 -0.501605 10 1 0 -1.448678 1.167926 1.211395 11 6 0 0.484524 -1.439778 -0.472479 12 1 0 0.158074 -1.098915 -1.448079 13 1 0 0.454997 -2.518432 -0.338860 14 6 0 0.408441 1.433107 -0.506339 15 1 0 0.092915 1.035992 -1.464359 16 1 0 0.335530 2.514672 -0.421182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3438564 3.4586704 2.2567547 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0347841755 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000230 0.000486 -0.000739 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543769431 A.U. after 13 cycles NFock= 13 Conv=0.73D-09 -V/T= 2.0102 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 -0.000173560 -0.000604849 -0.000337489 2 6 -0.000537926 0.000507470 -0.000082461 3 1 0.000142148 -0.000208590 -0.000079797 4 1 0.000150597 0.000308485 0.000333196 5 6 -0.000484165 -0.000026409 0.000021071 6 1 -0.000026701 0.000158824 0.000297195 7 1 -0.000037759 0.000063967 -0.000054395 8 6 0.000175927 -0.000175444 0.000176616 9 1 -0.000148797 0.000108306 -0.000347493 10 1 0.000451942 -0.000149820 0.000074016 11 6 -0.000032844 0.000416456 -0.000133319 12 1 0.000105762 -0.000295298 0.000041443 13 1 0.000084114 0.000058386 -0.000138394 14 6 0.000188477 -0.000012906 0.000044903 15 1 0.000233352 -0.000168204 -0.000081196 16 1 -0.000090564 0.000019625 0.000266105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604849 RMS 0.000238441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001001351 RMS 0.000164609 Search for a saddle point. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 --- -0.03828 0.00108 0.00728 0.01062 0.01498 Eigenvalues --- 0.01699 0.01718 0.02430 0.02619 0.02988 Eigenvalues --- 0.03136 0.03422 0.03757 0.04570 0.04939 Eigenvalues --- 0.05137 0.05546 0.05738 0.05859 0.06032 Eigenvalues --- 0.06471 0.07267 0.07455 0.09114 0.09245 Eigenvalues --- 0.12588 0.16546 0.17157 0.29016 0.29410 Eigenvalues --- 0.29441 0.29498 0.29715 0.29863 0.30947 Eigenvalues --- 0.39371 0.39509 0.39580 0.40314 0.42431 Eigenvalues --- 0.45211 0.47125 Eigenvectors required to have negative eigenvalues: R12 R9 D12 D6 D20 1 0.61353 0.56700 -0.17755 0.17566 -0.17169 D18 D9 R8 D15 R1 1 0.14864 0.14088 -0.13976 -0.13715 0.12130 RFO step: Lambda0=9.436199980D-08 Lambda=-3.18247940D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04957471 RMS(Int)= 0.00129078 Iteration 2 RMS(Cart)= 0.00160278 RMS(Int)= 0.00042680 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00042680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65708 0.00100 0.00000 0.00837 0.00856 2.66564 R2 2.05786 0.00004 0.00000 0.00039 0.00039 2.05825 R3 2.61374 0.00033 0.00000 0.00165 0.00181 2.61555 R4 2.05810 0.00003 0.00000 0.00000 0.00000 2.05811 R5 2.61269 0.00015 0.00000 0.00167 0.00172 2.61441 R6 2.05295 -0.00004 0.00000 -0.00034 -0.00034 2.05261 R7 2.04825 0.00001 0.00000 0.00083 0.00083 2.04908 R8 2.61873 0.00037 0.00000 0.00285 0.00266 2.62139 R9 4.32459 0.00005 0.00000 -0.04219 -0.04228 4.28231 R10 2.05275 -0.00003 0.00000 -0.00015 -0.00015 2.05260 R11 2.04931 -0.00001 0.00000 -0.00065 -0.00065 2.04866 R12 4.26342 0.00003 0.00000 0.03413 0.03410 4.29752 R13 2.04802 0.00007 0.00000 0.00070 0.00070 2.04873 R14 2.05470 0.00001 0.00000 -0.00016 -0.00016 2.05453 R15 2.04847 0.00008 0.00000 0.00022 0.00022 2.04868 R16 2.05481 -0.00002 0.00000 -0.00035 -0.00035 2.05446 A1 2.05716 0.00031 0.00000 0.00798 0.00790 2.06506 A2 2.12768 -0.00013 0.00000 -0.00019 -0.00019 2.12749 A3 2.07412 -0.00020 0.00000 -0.00817 -0.00816 2.06596 A4 2.05552 0.00031 0.00000 0.01084 0.01079 2.06631 A5 2.13299 -0.00005 0.00000 -0.00607 -0.00621 2.12678 A6 2.07234 -0.00028 0.00000 -0.00691 -0.00686 2.06548 A7 2.01341 -0.00010 0.00000 -0.00595 -0.00589 2.00752 A8 2.09372 -0.00007 0.00000 0.00044 0.00049 2.09420 A9 1.60006 -0.00007 0.00000 -0.02040 -0.01958 1.58049 A10 2.09696 0.00014 0.00000 -0.00195 -0.00203 2.09493 A11 1.57024 -0.00002 0.00000 0.03167 0.03245 1.60269 A12 1.90158 0.00014 0.00000 0.00576 0.00374 1.90532 A13 2.09722 -0.00005 0.00000 -0.00330 -0.00329 2.09392 A14 2.08869 0.00012 0.00000 0.00756 0.00775 2.09644 A15 1.90483 -0.00002 0.00000 -0.00046 -0.00237 1.90247 A16 2.00928 -0.00006 0.00000 -0.00038 -0.00042 2.00886 A17 1.57508 -0.00007 0.00000 0.01148 0.01231 1.58739 A18 1.61246 0.00003 0.00000 -0.02027 -0.01948 1.59298 A19 1.78985 -0.00004 0.00000 -0.00818 -0.00910 1.78074 A20 2.10986 -0.00005 0.00000 -0.00882 -0.00875 2.10111 A21 2.09295 0.00003 0.00000 0.00504 0.00511 2.09806 A22 1.46344 0.00000 0.00000 0.01815 0.01815 1.48159 A23 1.82755 0.00000 0.00000 -0.00516 -0.00445 1.82310 A24 1.99815 0.00004 0.00000 0.00178 0.00176 1.99991 A25 1.77856 0.00006 0.00000 0.00822 0.00744 1.78600 A26 2.10115 0.00005 0.00000 0.00514 0.00525 2.10641 A27 2.09721 0.00000 0.00000 -0.00221 -0.00218 2.09503 A28 1.48978 -0.00002 0.00000 -0.01286 -0.01293 1.47686 A29 1.82445 -0.00010 0.00000 -0.00341 -0.00277 1.82168 A30 1.99773 -0.00003 0.00000 0.00044 0.00037 1.99810 D1 -0.00198 0.00011 0.00000 0.00340 0.00343 0.00144 D2 2.91109 -0.00005 0.00000 -0.00821 -0.00859 2.90250 D3 -2.90598 0.00025 0.00000 0.00626 0.00664 -2.89934 D4 0.00710 0.00010 0.00000 -0.00534 -0.00538 0.00172 D5 1.02553 -0.00007 0.00000 -0.01656 -0.01728 1.00826 D6 -0.57301 -0.00010 0.00000 -0.00740 -0.00761 -0.58062 D7 3.02880 -0.00015 0.00000 -0.01590 -0.01638 3.01243 D8 -1.87624 0.00001 0.00000 -0.01579 -0.01617 -1.89241 D9 2.80841 -0.00002 0.00000 -0.00664 -0.00650 2.80191 D10 0.12703 -0.00007 0.00000 -0.01514 -0.01527 0.11177 D11 -0.99447 -0.00003 0.00000 -0.02641 -0.02570 -1.02018 D12 0.58158 -0.00007 0.00000 -0.01177 -0.01161 0.56997 D13 -3.00783 -0.00001 0.00000 -0.01643 -0.01595 -3.02377 D14 1.91649 -0.00011 0.00000 -0.03589 -0.03550 1.88099 D15 -2.79064 -0.00015 0.00000 -0.02125 -0.02140 -2.81205 D16 -0.09686 -0.00009 0.00000 -0.02591 -0.02574 -0.12261 D17 0.05286 -0.00018 0.00000 -0.06797 -0.06796 -0.01510 D18 2.73493 -0.00014 0.00000 -0.05848 -0.05799 2.67694 D19 -1.72635 -0.00006 0.00000 -0.08045 -0.08020 -1.80656 D20 -2.65279 -0.00007 0.00000 -0.04704 -0.04754 -2.70033 D21 0.02928 -0.00004 0.00000 -0.03755 -0.03757 -0.00829 D22 1.85118 0.00004 0.00000 -0.05952 -0.05978 1.79140 D23 1.85951 -0.00021 0.00000 -0.08945 -0.08974 1.76977 D24 -1.74161 -0.00017 0.00000 -0.07997 -0.07977 -1.82138 D25 0.08029 -0.00009 0.00000 -0.10193 -0.10198 -0.02169 D26 2.92804 0.00010 0.00000 0.09259 0.09270 3.02074 D27 0.82791 0.00016 0.00000 0.09814 0.09824 0.92615 D28 -1.15734 0.00011 0.00000 0.09194 0.09208 -1.06526 D29 -1.34155 0.00000 0.00000 0.08739 0.08722 -1.25433 D30 2.84151 0.00006 0.00000 0.09294 0.09276 2.93427 D31 0.85625 0.00001 0.00000 0.08674 0.08660 0.94285 D32 0.78880 0.00018 0.00000 0.09935 0.09952 0.88832 D33 -1.31132 0.00023 0.00000 0.10489 0.10505 -1.20627 D34 2.98661 0.00018 0.00000 0.09869 0.09890 3.08550 D35 -0.93727 0.00003 0.00000 0.08988 0.08969 -0.84758 D36 1.15891 0.00009 0.00000 0.09284 0.09269 1.25160 D37 -3.13307 0.00005 0.00000 0.09001 0.08987 -3.04320 D38 -3.07059 0.00011 0.00000 0.08881 0.08869 -2.98191 D39 -0.97441 0.00017 0.00000 0.09177 0.09168 -0.88273 D40 1.01679 0.00013 0.00000 0.08895 0.08887 1.10566 D41 1.20271 0.00017 0.00000 0.08913 0.08913 1.29184 D42 -2.98430 0.00023 0.00000 0.09209 0.09213 -2.89217 D43 -0.99309 0.00019 0.00000 0.08926 0.08931 -0.90378 Item Value Threshold Converged? Maximum Force 0.001001 0.000015 NO RMS Force 0.000165 0.000010 NO Maximum Displacement 0.175298 0.000060 NO RMS Displacement 0.049557 0.000040 NO Predicted change in Energy=-1.907592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314111 -0.083107 0.542717 2 6 0 -0.817407 1.234471 0.521317 3 1 0 -0.939812 -0.868424 0.964715 4 1 0 -1.811072 1.415932 0.928559 5 6 0 1.541011 2.152115 1.918386 6 1 0 2.115984 2.962253 1.479177 7 1 0 0.821312 2.455716 2.670465 8 6 0 2.054954 0.863701 1.929393 9 1 0 3.026096 0.663051 1.486185 10 1 0 1.744235 0.160614 2.693853 11 6 0 -0.002448 2.323382 0.268048 12 1 0 0.845027 2.230072 -0.401606 13 1 0 -0.392972 3.333351 0.365427 14 6 0 1.022678 -0.359152 0.313601 15 1 0 1.603071 0.246942 -0.372766 16 1 0 1.402001 -1.368146 0.455005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410594 0.000000 3 H 1.089177 2.152614 0.000000 4 H 2.153343 1.089103 2.445134 0.000000 5 C 3.214057 2.890676 4.023385 3.571859 0.000000 6 H 4.007061 3.536596 4.927134 4.256296 1.086196 7 H 3.501731 2.965751 4.130502 3.323376 1.084326 8 C 2.903754 3.220342 3.591586 4.031474 1.387181 9 H 3.550192 4.003748 4.283197 4.927065 2.146995 10 H 2.987235 3.526342 3.354541 4.163207 2.146795 11 C 2.442082 1.383485 3.398767 2.128582 2.266101 12 H 2.754295 2.146321 3.827944 3.080101 2.423393 13 H 3.421964 2.147032 4.279380 2.450433 2.747233 14 C 1.384087 2.443090 2.129478 3.399887 3.024974 15 H 2.150029 2.762844 3.082069 3.836190 2.980422 16 H 2.145706 3.421078 2.448186 4.277754 3.814845 6 7 8 9 10 6 H 0.000000 7 H 1.830825 0.000000 8 C 2.147170 2.146060 0.000000 9 H 2.472788 3.078512 1.086191 0.000000 10 H 3.076169 2.473829 1.084102 1.831413 0.000000 11 C 2.522449 2.543168 3.020537 3.662326 3.689580 12 H 2.385113 3.080438 2.960481 3.282738 3.830547 13 H 2.770021 2.749169 3.812808 4.480695 4.478335 14 C 3.685867 3.676797 2.274148 2.536441 2.540944 15 H 3.326512 3.840714 2.425804 2.377781 3.071080 16 H 4.506778 4.457284 2.753418 2.797638 2.732521 11 12 13 14 15 11 C 0.000000 12 H 1.084139 0.000000 13 H 1.087212 1.827076 0.000000 14 C 2.872098 2.692055 3.954912 0.000000 15 H 2.701839 2.123267 3.749005 1.084115 0.000000 16 H 3.954087 3.740477 5.033292 1.087175 1.825964 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 1.325394 0.700031 0.294191 2 6 0 1.318653 -0.710542 0.290287 3 1 0 1.869689 1.211930 1.086661 4 1 0 1.856458 -1.233160 1.080085 5 6 0 -1.571431 -0.691042 0.235182 6 1 0 -2.074265 -1.244698 -0.552501 7 1 0 -1.465574 -1.223113 1.174042 8 6 0 -1.577414 0.696044 0.220154 9 1 0 -2.072968 1.227849 -0.586951 10 1 0 -1.484087 1.250500 1.147056 11 6 0 0.440417 -1.434354 -0.496370 12 1 0 0.123135 -1.050791 -1.459473 13 1 0 0.382187 -2.515594 -0.398600 14 6 0 0.452797 1.437702 -0.486908 15 1 0 0.134549 1.072444 -1.456758 16 1 0 0.400381 2.517599 -0.372783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3358524 3.4622683 2.2582719 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9658772632 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.001921 0.000602 0.010179 Ang= -1.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543844073 A.U. after 14 cycles NFock= 14 Conv=0.30D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086360 0.002066294 0.000168977 2 6 0.000853342 -0.001720540 -0.000078452 3 1 -0.000526125 0.000624462 0.000041995 4 1 -0.000154578 -0.000977826 -0.000126885 5 6 0.000468528 -0.000327059 0.000035667 6 1 0.000109585 -0.000060863 -0.000166772 7 1 -0.000014722 -0.000131478 -0.000007432 8 6 -0.000400162 0.000548995 -0.000186656 9 1 0.000126977 0.000111028 0.000020559 10 1 -0.000247585 -0.000015632 -0.000046320 11 6 0.000582188 -0.000905500 0.000135948 12 1 -0.000105262 0.000479753 -0.000085143 13 1 -0.000093486 -0.000077273 0.000122198 14 6 -0.000581435 0.000539523 0.000181441 15 1 -0.000019914 -0.000044260 0.000089626 16 1 -0.000083711 -0.000109624 -0.000098749 ------------------------------------------------------------------- Cartesian Forces: Max 0.002066294 RMS 0.000516385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003155921 RMS 0.000421179 Search for a saddle point. Step number 39 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 17 18 19 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 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 --- -0.03882 0.00165 0.00761 0.01112 0.01442 Eigenvalues --- 0.01519 0.01739 0.02395 0.02522 0.02987 Eigenvalues --- 0.03124 0.03438 0.03766 0.04565 0.04946 Eigenvalues --- 0.05116 0.05548 0.05742 0.05916 0.06004 Eigenvalues --- 0.06501 0.07238 0.07457 0.09214 0.10077 Eigenvalues --- 0.12620 0.16557 0.17252 0.29016 0.29420 Eigenvalues --- 0.29441 0.29514 0.29728 0.29864 0.31071 Eigenvalues --- 0.39374 0.39531 0.39585 0.40331 0.42730 Eigenvalues --- 0.45848 0.47333 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D6 D12 1 -0.59806 -0.58864 0.18200 -0.17257 0.16212 D18 R8 R1 D9 A28 1 -0.16183 0.12913 -0.12175 -0.11942 0.11520 RFO step: Lambda0=4.446232160D-06 Lambda=-8.99884927D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01081316 RMS(Int)= 0.00005928 Iteration 2 RMS(Cart)= 0.00007227 RMS(Int)= 0.00001883 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66564 -0.00316 0.00000 -0.00685 -0.00684 2.65880 R2 2.05825 -0.00013 0.00000 -0.00026 -0.00026 2.05799 R3 2.61555 -0.00065 0.00000 -0.00191 -0.00190 2.61364 R4 2.05811 -0.00007 0.00000 -0.00009 -0.00009 2.05801 R5 2.61441 -0.00001 0.00000 -0.00059 -0.00060 2.61381 R6 2.05261 0.00008 0.00000 0.00016 0.00016 2.05277 R7 2.04908 -0.00003 0.00000 -0.00027 -0.00027 2.04880 R8 2.62139 -0.00091 0.00000 -0.00222 -0.00222 2.61917 R9 4.28231 -0.00014 0.00000 0.01160 0.01160 4.29391 R10 2.05260 0.00008 0.00000 0.00016 0.00016 2.05276 R11 2.04866 0.00005 0.00000 0.00013 0.00013 2.04878 R12 4.29752 -0.00017 0.00000 0.00017 0.00018 4.29769 R13 2.04873 -0.00007 0.00000 -0.00026 -0.00026 2.04846 R14 2.05453 -0.00003 0.00000 0.00016 0.00016 2.05469 R15 2.04868 -0.00009 0.00000 -0.00025 -0.00025 2.04843 R16 2.05446 0.00006 0.00000 0.00022 0.00022 2.05469 A1 2.06506 -0.00092 0.00000 -0.00819 -0.00819 2.05686 A2 2.12749 0.00023 0.00000 0.00244 0.00244 2.12993 A3 2.06596 0.00073 0.00000 0.00597 0.00597 2.07193 A4 2.06631 -0.00099 0.00000 -0.00955 -0.00955 2.05677 A5 2.12678 0.00004 0.00000 0.00284 0.00283 2.12961 A6 2.06548 0.00097 0.00000 0.00678 0.00678 2.07227 A7 2.00752 0.00008 0.00000 0.00216 0.00216 2.00968 A8 2.09420 0.00014 0.00000 -0.00022 -0.00022 2.09398 A9 1.58049 0.00016 0.00000 0.00358 0.00362 1.58410 A10 2.09493 -0.00018 0.00000 0.00058 0.00057 2.09550 A11 1.60269 0.00016 0.00000 -0.00835 -0.00832 1.59438 A12 1.90532 -0.00038 0.00000 -0.00073 -0.00081 1.90451 A13 2.09392 0.00003 0.00000 0.00003 0.00003 2.09395 A14 2.09644 -0.00010 0.00000 -0.00057 -0.00055 2.09589 A15 1.90247 -0.00009 0.00000 0.00153 0.00146 1.90392 A16 2.00886 0.00008 0.00000 0.00139 0.00138 2.01024 A17 1.58739 0.00014 0.00000 -0.00343 -0.00339 1.58400 A18 1.59298 -0.00005 0.00000 -0.00001 0.00002 1.59300 A19 1.78074 0.00025 0.00000 0.00401 0.00395 1.78469 A20 2.10111 0.00014 0.00000 0.00453 0.00453 2.10565 A21 2.09806 -0.00010 0.00000 -0.00284 -0.00284 2.09523 A22 1.48159 0.00000 0.00000 -0.00390 -0.00391 1.47768 A23 1.82310 -0.00012 0.00000 0.00002 0.00006 1.82315 A24 1.99991 -0.00010 0.00000 -0.00165 -0.00165 1.99826 A25 1.78600 0.00019 0.00000 -0.00154 -0.00156 1.78444 A26 2.10641 -0.00003 0.00000 -0.00042 -0.00042 2.10599 A27 2.09503 -0.00005 0.00000 0.00000 -0.00001 2.09503 A28 1.47686 -0.00007 0.00000 -0.00006 -0.00007 1.47679 A29 1.82168 -0.00001 0.00000 0.00167 0.00169 1.82338 A30 1.99810 0.00002 0.00000 0.00043 0.00043 1.99853 D1 0.00144 -0.00006 0.00000 -0.00127 -0.00127 0.00017 D2 2.90250 0.00015 0.00000 -0.00009 -0.00011 2.90239 D3 -2.89934 -0.00032 0.00000 -0.00313 -0.00311 -2.90244 D4 0.00172 -0.00011 0.00000 -0.00194 -0.00194 -0.00022 D5 1.00826 0.00006 0.00000 0.00250 0.00246 1.01072 D6 -0.58062 0.00003 0.00000 0.00358 0.00357 -0.57704 D7 3.01243 0.00017 0.00000 0.00346 0.00344 3.01587 D8 -1.89241 0.00001 0.00000 0.00252 0.00250 -1.88991 D9 2.80191 -0.00002 0.00000 0.00360 0.00361 2.80551 D10 0.11177 0.00012 0.00000 0.00348 0.00348 0.11524 D11 -1.02018 -0.00001 0.00000 0.00840 0.00843 -1.01175 D12 0.56997 0.00017 0.00000 0.00717 0.00718 0.57715 D13 -3.02377 0.00001 0.00000 0.00684 0.00687 -3.01691 D14 1.88099 -0.00006 0.00000 0.00742 0.00743 1.88843 D15 -2.81205 0.00013 0.00000 0.00619 0.00619 -2.80586 D16 -0.12261 -0.00004 0.00000 0.00586 0.00587 -0.11673 D17 -0.01510 0.00008 0.00000 0.01295 0.01296 -0.00214 D18 2.67694 0.00013 0.00000 0.01546 0.01548 2.69242 D19 -1.80656 -0.00004 0.00000 0.01620 0.01621 -1.79034 D20 -2.70033 -0.00005 0.00000 0.00613 0.00610 -2.69423 D21 -0.00829 0.00000 0.00000 0.00863 0.00863 0.00033 D22 1.79140 -0.00017 0.00000 0.00938 0.00936 1.80076 D23 1.76977 0.00010 0.00000 0.01684 0.01683 1.78660 D24 -1.82138 0.00015 0.00000 0.01935 0.01935 -1.80203 D25 -0.02169 -0.00002 0.00000 0.02009 0.02009 -0.00160 D26 3.02074 -0.00005 0.00000 -0.02180 -0.02180 2.99894 D27 0.92615 -0.00020 0.00000 -0.02575 -0.02575 0.90040 D28 -1.06526 -0.00010 0.00000 -0.02310 -0.02310 -1.08836 D29 -1.25433 0.00004 0.00000 -0.01971 -0.01972 -1.27405 D30 2.93427 -0.00011 0.00000 -0.02366 -0.02367 2.91060 D31 0.94285 -0.00001 0.00000 -0.02101 -0.02102 0.92184 D32 0.88832 -0.00019 0.00000 -0.02289 -0.02288 0.86544 D33 -1.20627 -0.00034 0.00000 -0.02684 -0.02683 -1.23310 D34 3.08550 -0.00024 0.00000 -0.02419 -0.02418 3.06132 D35 -0.84758 0.00015 0.00000 -0.01475 -0.01476 -0.86234 D36 1.25160 0.00011 0.00000 -0.01522 -0.01523 1.23637 D37 -3.04320 0.00011 0.00000 -0.01477 -0.01478 -3.05798 D38 -2.98191 0.00008 0.00000 -0.01371 -0.01372 -2.99562 D39 -0.88273 0.00003 0.00000 -0.01418 -0.01419 -0.89691 D40 1.10566 0.00004 0.00000 -0.01373 -0.01374 1.09192 D41 1.29184 0.00000 0.00000 -0.01499 -0.01499 1.27684 D42 -2.89217 -0.00005 0.00000 -0.01546 -0.01546 -2.90763 D43 -0.90378 -0.00004 0.00000 -0.01501 -0.01501 -0.91880 Item Value Threshold Converged? Maximum Force 0.003156 0.000015 NO RMS Force 0.000421 0.000010 NO Maximum Displacement 0.035104 0.000060 NO RMS Displacement 0.010811 0.000040 NO Predicted change in Energy=-4.321911D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310956 -0.082634 0.540334 2 6 0 -0.817014 1.230023 0.520016 3 1 0 -0.941503 -0.864513 0.961147 4 1 0 -1.813488 1.397356 0.926311 5 6 0 1.551612 2.154589 1.914752 6 1 0 2.132948 2.954776 1.465581 7 1 0 0.834116 2.470757 2.663540 8 6 0 2.051823 0.862145 1.934452 9 1 0 3.024041 0.649775 1.498927 10 1 0 1.726377 0.165000 2.698321 11 6 0 -0.008109 2.324036 0.271091 12 1 0 0.838444 2.243701 -0.401180 13 1 0 -0.405767 3.330459 0.376889 14 6 0 1.025256 -0.357401 0.312405 15 1 0 1.606234 0.251706 -0.370580 16 1 0 1.404531 -1.367002 0.450471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406974 0.000000 3 H 1.089040 2.144102 0.000000 4 H 2.144050 1.089053 2.424380 0.000000 5 C 3.219215 2.900086 4.029883 3.588079 0.000000 6 H 4.006819 3.545580 4.928860 4.276765 1.086280 7 H 3.512691 2.976633 4.144272 3.343645 1.084180 8 C 2.901533 3.219657 3.590080 4.030314 1.386005 9 H 3.546480 4.006077 4.278763 4.928331 2.146024 10 H 2.978079 3.513990 3.345931 4.146006 2.145457 11 C 2.440547 1.383168 3.393264 2.132473 2.272237 12 H 2.760326 2.148647 3.832119 3.084035 2.424889 13 H 3.418319 2.145097 4.269210 2.453656 2.753003 14 C 1.383080 2.440691 2.132175 3.393305 3.025666 15 H 2.148759 2.760869 3.083895 3.832615 2.974338 16 H 2.144894 3.418279 2.452991 4.268927 3.816719 6 7 8 9 10 6 H 0.000000 7 H 1.832033 0.000000 8 C 2.146049 2.145230 0.000000 9 H 2.471474 3.077022 1.086273 0.000000 10 H 3.076978 2.472621 1.084168 1.832343 0.000000 11 C 2.531553 2.540606 3.024437 3.674869 3.682570 12 H 2.380370 3.073122 2.972568 3.305728 3.836186 13 H 2.787733 2.739557 3.815537 4.495399 4.467126 14 C 3.677949 3.682777 2.274241 2.533255 2.541076 15 H 3.309909 3.837478 2.425770 2.379851 3.072475 16 H 4.498755 4.466703 2.755047 2.790960 2.739241 11 12 13 14 15 11 C 0.000000 12 H 1.084000 0.000000 13 H 1.087295 1.826060 0.000000 14 C 2.873961 2.703670 3.956298 0.000000 15 H 2.704145 2.135060 3.753076 1.083981 0.000000 16 H 3.956196 3.752723 5.034752 1.087293 1.826204 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 1.324152 0.701333 0.290329 2 6 0 1.321643 -0.705639 0.289976 3 1 0 1.871741 1.208906 1.083124 4 1 0 1.867318 -1.215470 1.082660 5 6 0 -1.577739 -0.690955 0.227804 6 1 0 -2.077404 -1.233804 -0.569476 7 1 0 -1.475364 -1.233601 1.160811 8 6 0 -1.576683 0.695049 0.226972 9 1 0 -2.073817 1.237666 -0.572036 10 1 0 -1.473192 1.239019 1.159071 11 6 0 0.444726 -1.437205 -0.490395 12 1 0 0.124767 -1.066663 -1.457546 13 1 0 0.389946 -2.517595 -0.380990 14 6 0 0.450258 1.436750 -0.489658 15 1 0 0.128826 1.068393 -1.457134 16 1 0 0.399033 2.517148 -0.378654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406332 3.4560918 2.2551099 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9667150221 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000391 -0.000122 -0.000455 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543884965 A.U. after 12 cycles NFock= 12 Conv=0.89D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264296 -0.000191333 0.000047203 2 6 0.000083175 0.000322024 0.000020646 3 1 0.000072421 -0.000122759 -0.000044362 4 1 -0.000018563 0.000160230 -0.000074471 5 6 0.000105576 -0.000093872 0.000071383 6 1 -0.000000556 -0.000011338 -0.000034645 7 1 -0.000022055 -0.000021122 0.000004121 8 6 -0.000029618 0.000139560 -0.000027613 9 1 0.000005631 -0.000011560 0.000014907 10 1 -0.000014686 0.000008351 -0.000001716 11 6 -0.000233704 -0.000055698 -0.000022195 12 1 -0.000021601 -0.000003025 0.000008367 13 1 -0.000004651 -0.000001386 0.000026390 14 6 -0.000187018 -0.000121506 -0.000005207 15 1 -0.000010233 0.000000100 0.000019439 16 1 0.000011587 0.000003333 -0.000002247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322024 RMS 0.000094932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404138 RMS 0.000064582 Search for a saddle point. Step number 40 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 17 18 19 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 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 --- -0.04162 0.00118 0.00660 0.01185 0.01354 Eigenvalues --- 0.01553 0.01863 0.02426 0.02490 0.02963 Eigenvalues --- 0.03117 0.03442 0.03779 0.04552 0.04956 Eigenvalues --- 0.05139 0.05540 0.05729 0.05911 0.06036 Eigenvalues --- 0.06560 0.07251 0.07470 0.09250 0.10838 Eigenvalues --- 0.12609 0.16549 0.17238 0.29017 0.29427 Eigenvalues --- 0.29444 0.29541 0.29771 0.29914 0.31506 Eigenvalues --- 0.39373 0.39528 0.39588 0.40341 0.42665 Eigenvalues --- 0.46018 0.47571 Eigenvectors required to have negative eigenvalues: R12 R9 D6 D20 D18 1 -0.60372 -0.58024 -0.17834 0.17679 -0.16760 D12 D9 R8 R1 D24 1 0.14378 -0.14244 0.13457 -0.12688 -0.12192 RFO step: Lambda0=7.126225054D-07 Lambda=-2.20239950D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00170297 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65880 0.00040 0.00000 0.00055 0.00055 2.65935 R2 2.05799 0.00003 0.00000 0.00008 0.00008 2.05807 R3 2.61364 -0.00017 0.00000 0.00001 0.00001 2.61366 R4 2.05801 0.00001 0.00000 0.00006 0.00006 2.05807 R5 2.61381 -0.00021 0.00000 -0.00019 -0.00019 2.61362 R6 2.05277 0.00001 0.00000 0.00001 0.00001 2.05278 R7 2.04880 0.00001 0.00000 0.00000 0.00000 2.04881 R8 2.61917 -0.00009 0.00000 0.00023 0.00023 2.61940 R9 4.29391 0.00005 0.00000 -0.00044 -0.00044 4.29347 R10 2.05276 0.00000 0.00000 0.00002 0.00002 2.05277 R11 2.04878 0.00000 0.00000 0.00004 0.00004 2.04882 R12 4.29769 0.00003 0.00000 -0.00494 -0.00494 4.29276 R13 2.04846 -0.00002 0.00000 -0.00002 -0.00002 2.04845 R14 2.05469 0.00000 0.00000 0.00001 0.00001 2.05470 R15 2.04843 -0.00002 0.00000 0.00002 0.00002 2.04845 R16 2.05469 0.00000 0.00000 0.00001 0.00001 2.05470 A1 2.05686 0.00013 0.00000 0.00142 0.00142 2.05829 A2 2.12993 0.00001 0.00000 -0.00021 -0.00021 2.12972 A3 2.07193 -0.00014 0.00000 -0.00104 -0.00104 2.07089 A4 2.05677 0.00015 0.00000 0.00151 0.00151 2.05827 A5 2.12961 0.00003 0.00000 0.00024 0.00024 2.12984 A6 2.07227 -0.00017 0.00000 -0.00149 -0.00149 2.07078 A7 2.00968 0.00002 0.00000 0.00026 0.00026 2.00994 A8 2.09398 0.00000 0.00000 -0.00012 -0.00012 2.09386 A9 1.58410 -0.00002 0.00000 0.00072 0.00073 1.58483 A10 2.09550 -0.00001 0.00000 -0.00011 -0.00011 2.09539 A11 1.59438 -0.00002 0.00000 -0.00072 -0.00072 1.59365 A12 1.90451 0.00004 0.00000 -0.00002 -0.00002 1.90449 A13 2.09395 0.00001 0.00000 0.00000 0.00000 2.09395 A14 2.09589 -0.00002 0.00000 -0.00061 -0.00061 2.09528 A15 1.90392 0.00005 0.00000 0.00053 0.00053 1.90445 A16 2.01024 0.00000 0.00000 -0.00035 -0.00035 2.00989 A17 1.58400 -0.00002 0.00000 0.00033 0.00033 1.58433 A18 1.59300 -0.00002 0.00000 0.00137 0.00137 1.59437 A19 1.78469 -0.00005 0.00000 0.00022 0.00022 1.78492 A20 2.10565 -0.00001 0.00000 0.00025 0.00025 2.10589 A21 2.09523 0.00001 0.00000 -0.00034 -0.00034 2.09488 A22 1.47768 0.00000 0.00000 -0.00032 -0.00032 1.47737 A23 1.82315 0.00003 0.00000 0.00031 0.00031 1.82346 A24 1.99826 0.00001 0.00000 0.00002 0.00002 1.99828 A25 1.78444 -0.00005 0.00000 0.00021 0.00021 1.78465 A26 2.10599 -0.00001 0.00000 -0.00030 -0.00030 2.10569 A27 2.09503 0.00002 0.00000 0.00003 0.00003 2.09505 A28 1.47679 -0.00001 0.00000 0.00089 0.00089 1.47767 A29 1.82338 0.00004 0.00000 0.00008 0.00008 1.82346 A30 1.99853 0.00000 0.00000 -0.00024 -0.00024 1.99829 D1 0.00017 0.00000 0.00000 -0.00008 -0.00008 0.00009 D2 2.90239 -0.00001 0.00000 0.00096 0.00096 2.90336 D3 -2.90244 0.00001 0.00000 -0.00075 -0.00075 -2.90320 D4 -0.00022 0.00000 0.00000 0.00029 0.00029 0.00007 D5 1.01072 -0.00002 0.00000 0.00026 0.00026 1.01098 D6 -0.57704 0.00002 0.00000 -0.00085 -0.00085 -0.57789 D7 3.01587 0.00000 0.00000 0.00053 0.00053 3.01640 D8 -1.88991 -0.00005 0.00000 -0.00075 -0.00075 -1.89066 D9 2.80551 -0.00001 0.00000 -0.00185 -0.00185 2.80366 D10 0.11524 -0.00003 0.00000 -0.00048 -0.00048 0.11477 D11 -1.01175 0.00003 0.00000 0.00133 0.00133 -1.01042 D12 0.57715 -0.00001 0.00000 0.00114 0.00114 0.57829 D13 -3.01691 0.00002 0.00000 0.00095 0.00095 -3.01596 D14 1.88843 0.00006 0.00000 0.00278 0.00278 1.89121 D15 -2.80586 0.00002 0.00000 0.00259 0.00259 -2.80327 D16 -0.11673 0.00005 0.00000 0.00240 0.00240 -0.11433 D17 -0.00214 0.00002 0.00000 0.00295 0.00295 0.00081 D18 2.69242 0.00000 0.00000 0.00041 0.00041 2.69283 D19 -1.79034 0.00000 0.00000 0.00219 0.00219 -1.78816 D20 -2.69423 0.00001 0.00000 0.00281 0.00281 -2.69142 D21 0.00033 -0.00001 0.00000 0.00027 0.00027 0.00061 D22 1.80076 -0.00001 0.00000 0.00204 0.00204 1.80280 D23 1.78660 0.00001 0.00000 0.00379 0.00379 1.79039 D24 -1.80203 0.00000 0.00000 0.00125 0.00125 -1.80078 D25 -0.00160 0.00000 0.00000 0.00302 0.00302 0.00142 D26 2.99894 -0.00001 0.00000 -0.00300 -0.00300 2.99594 D27 0.90040 0.00000 0.00000 -0.00320 -0.00319 0.89721 D28 -1.08836 -0.00001 0.00000 -0.00314 -0.00314 -1.09150 D29 -1.27405 0.00000 0.00000 -0.00274 -0.00273 -1.27678 D30 2.91060 0.00001 0.00000 -0.00293 -0.00293 2.90767 D31 0.92184 0.00001 0.00000 -0.00288 -0.00288 0.91896 D32 0.86544 -0.00001 0.00000 -0.00317 -0.00317 0.86227 D33 -1.23310 0.00000 0.00000 -0.00336 -0.00336 -1.23646 D34 3.06132 -0.00001 0.00000 -0.00331 -0.00331 3.05801 D35 -0.86234 0.00002 0.00000 -0.00257 -0.00257 -0.86491 D36 1.23637 0.00001 0.00000 -0.00269 -0.00269 1.23368 D37 -3.05798 0.00000 0.00000 -0.00273 -0.00273 -3.06071 D38 -2.99562 0.00000 0.00000 -0.00283 -0.00283 -2.99845 D39 -0.89691 -0.00001 0.00000 -0.00295 -0.00295 -0.89987 D40 1.09192 -0.00001 0.00000 -0.00299 -0.00299 1.08893 D41 1.27684 0.00000 0.00000 -0.00252 -0.00252 1.27432 D42 -2.90763 -0.00001 0.00000 -0.00265 -0.00265 -2.91028 D43 -0.91880 -0.00001 0.00000 -0.00269 -0.00269 -0.92148 Item Value Threshold Converged? Maximum Force 0.000404 0.000015 NO RMS Force 0.000065 0.000010 NO Maximum Displacement 0.005129 0.000060 NO RMS Displacement 0.001703 0.000040 NO Predicted change in Energy=-7.449213D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310357 -0.082862 0.540655 2 6 0 -0.817132 1.229833 0.520498 3 1 0 -0.939859 -0.866331 0.960186 4 1 0 -1.814016 1.398076 0.925495 5 6 0 1.552463 2.154488 1.913455 6 1 0 2.134992 2.953152 1.463104 7 1 0 0.835844 2.472484 2.662312 8 6 0 2.050535 0.861107 1.934174 9 1 0 3.023351 0.647153 1.500745 10 1 0 1.723663 0.165630 2.698980 11 6 0 -0.009037 2.324384 0.271853 12 1 0 0.837038 2.245309 -0.401154 13 1 0 -0.407486 3.330380 0.378787 14 6 0 1.026123 -0.356654 0.313084 15 1 0 1.606457 0.252760 -0.370190 16 1 0 1.405965 -1.366139 0.450493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407265 0.000000 3 H 1.089083 2.145296 0.000000 4 H 2.145290 1.089085 2.427529 0.000000 5 C 3.218760 2.900051 4.030601 3.589067 0.000000 6 H 4.005999 3.545895 4.929106 4.278077 1.086287 7 H 3.513545 2.977226 4.147052 3.345540 1.084183 8 C 2.899446 3.218377 3.588197 4.029953 1.386124 9 H 3.545181 4.006209 4.276667 4.928987 2.146136 10 H 2.976130 3.511972 3.344054 4.144797 2.145208 11 C 2.440877 1.383070 3.394245 2.131488 2.272004 12 H 2.761142 2.148700 3.833134 3.083162 2.424355 13 H 3.418458 2.144805 4.270109 2.451737 2.753058 14 C 1.383087 2.440809 2.131571 3.394188 3.023915 15 H 2.148595 2.760757 3.083179 3.832778 2.972292 16 H 2.144922 3.418498 2.452037 4.270221 3.815303 6 7 8 9 10 6 H 0.000000 7 H 1.832192 0.000000 8 C 2.146088 2.145273 0.000000 9 H 2.471483 3.076729 1.086281 0.000000 10 H 3.076826 2.472073 1.084187 1.832163 0.000000 11 C 2.532052 2.539695 3.024290 3.676773 3.681496 12 H 2.379325 3.071879 2.973609 3.309273 3.836926 13 H 2.789666 2.737945 3.815548 4.497681 4.465505 14 C 3.675181 3.682269 2.271629 2.531223 2.540048 15 H 3.306423 3.836286 2.424332 2.379818 3.072642 16 H 4.495902 4.466789 2.752708 2.787887 2.739150 11 12 13 14 15 11 C 0.000000 12 H 1.083990 0.000000 13 H 1.087301 1.826069 0.000000 14 C 2.874235 2.704830 3.956485 0.000000 15 H 2.704380 2.136169 3.753489 1.083991 0.000000 16 H 3.956527 3.753870 5.034981 1.087299 1.826075 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 1.322512 0.703991 0.289756 2 6 0 1.322867 -0.703274 0.290043 3 1 0 1.869817 1.214428 1.080967 4 1 0 1.870362 -1.213100 1.081518 5 6 0 -1.576478 -0.693260 0.226847 6 1 0 -2.075384 -1.235217 -0.571524 7 1 0 -1.474190 -1.237007 1.159225 8 6 0 -1.576252 0.692864 0.227893 9 1 0 -2.075601 1.236266 -0.569210 10 1 0 -1.473214 1.235064 1.161093 11 6 0 0.447263 -1.437206 -0.489408 12 1 0 0.126700 -1.068681 -1.457119 13 1 0 0.394554 -2.517543 -0.378425 14 6 0 0.446405 1.437029 -0.490002 15 1 0 0.125831 1.067488 -1.457323 16 1 0 0.393224 2.517438 -0.379967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403957 3.4587664 2.2557831 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9883128270 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000100 -0.000112 -0.000853 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885577 A.U. after 11 cycles NFock= 11 Conv=0.22D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032776 0.000042088 0.000013641 2 6 -0.000000433 -0.000056151 0.000032740 3 1 -0.000023360 0.000021802 -0.000011754 4 1 -0.000002483 -0.000037188 -0.000006102 5 6 -0.000017804 -0.000005393 -0.000010729 6 1 0.000001818 0.000000513 0.000006948 7 1 0.000002887 -0.000005987 0.000003443 8 6 -0.000009542 -0.000005850 -0.000016791 9 1 -0.000000321 0.000005360 -0.000003156 10 1 0.000004889 0.000003459 0.000006904 11 6 0.000046057 0.000022926 -0.000007238 12 1 -0.000003561 -0.000009750 -0.000002936 13 1 0.000003633 0.000000672 -0.000004419 14 6 0.000036514 0.000029544 0.000001715 15 1 -0.000001080 -0.000006423 -0.000007179 16 1 -0.000004436 0.000000380 0.000004913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056151 RMS 0.000018335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081467 RMS 0.000013005 Search for a saddle point. Step number 41 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 17 18 19 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 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 --- -0.03973 0.00140 0.00700 0.01201 0.01534 Eigenvalues --- 0.01569 0.01853 0.02466 0.02493 0.02962 Eigenvalues --- 0.03115 0.03437 0.03777 0.04544 0.04956 Eigenvalues --- 0.05140 0.05548 0.05716 0.05916 0.06038 Eigenvalues --- 0.06586 0.07212 0.07475 0.09246 0.11082 Eigenvalues --- 0.12618 0.16548 0.17267 0.29017 0.29427 Eigenvalues --- 0.29445 0.29548 0.29782 0.29923 0.31671 Eigenvalues --- 0.39373 0.39527 0.39590 0.40349 0.42659 Eigenvalues --- 0.46168 0.47669 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D6 D18 1 -0.61279 -0.57444 0.17808 -0.17619 -0.16244 D12 D9 R8 R1 D15 1 0.15549 -0.13932 0.13142 -0.12408 0.12198 RFO step: Lambda0=3.454178227D-08 Lambda=-1.37773388D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065604 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65935 -0.00008 0.00000 -0.00008 -0.00008 2.65926 R2 2.05807 -0.00001 0.00000 -0.00002 -0.00002 2.05805 R3 2.61366 0.00002 0.00000 -0.00003 -0.00003 2.61363 R4 2.05807 -0.00001 0.00000 -0.00002 -0.00002 2.05805 R5 2.61362 0.00004 0.00000 0.00001 0.00001 2.61363 R6 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R7 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R8 2.61940 -0.00001 0.00000 -0.00012 -0.00012 2.61927 R9 4.29347 -0.00001 0.00000 0.00004 0.00004 4.29351 R10 2.05277 0.00000 0.00000 0.00000 0.00000 2.05278 R11 2.04882 0.00000 0.00000 -0.00001 -0.00001 2.04881 R12 4.29276 -0.00002 0.00000 0.00090 0.00090 4.29365 R13 2.04845 0.00000 0.00000 0.00000 0.00000 2.04844 R14 2.05470 0.00000 0.00000 -0.00001 -0.00001 2.05469 R15 2.04845 0.00000 0.00000 -0.00001 -0.00001 2.04844 R16 2.05470 0.00000 0.00000 -0.00001 -0.00001 2.05469 A1 2.05829 -0.00003 0.00000 -0.00019 -0.00019 2.05810 A2 2.12972 0.00000 0.00000 0.00005 0.00005 2.12977 A3 2.07089 0.00003 0.00000 0.00022 0.00022 2.07111 A4 2.05827 -0.00003 0.00000 -0.00020 -0.00020 2.05808 A5 2.12984 0.00000 0.00000 -0.00006 -0.00006 2.12978 A6 2.07078 0.00004 0.00000 0.00032 0.00032 2.07110 A7 2.00994 0.00000 0.00000 0.00000 0.00000 2.00994 A8 2.09386 0.00000 0.00000 0.00002 0.00002 2.09388 A9 1.58483 0.00000 0.00000 -0.00030 -0.00030 1.58453 A10 2.09539 0.00000 0.00000 -0.00003 -0.00003 2.09536 A11 1.59365 0.00001 0.00000 0.00034 0.00034 1.59399 A12 1.90449 0.00000 0.00000 -0.00001 -0.00001 1.90448 A13 2.09395 0.00000 0.00000 -0.00003 -0.00003 2.09392 A14 2.09528 0.00000 0.00000 0.00010 0.00010 2.09538 A15 1.90445 0.00000 0.00000 -0.00007 -0.00007 1.90438 A16 2.00989 0.00000 0.00000 0.00008 0.00008 2.00997 A17 1.58433 0.00000 0.00000 0.00009 0.00009 1.58442 A18 1.59437 0.00001 0.00000 -0.00036 -0.00036 1.59401 A19 1.78492 0.00000 0.00000 -0.00015 -0.00015 1.78476 A20 2.10589 0.00000 0.00000 -0.00016 -0.00016 2.10574 A21 2.09488 0.00000 0.00000 0.00011 0.00011 2.09499 A22 1.47737 0.00000 0.00000 0.00006 0.00006 1.47742 A23 1.82346 0.00000 0.00000 0.00002 0.00002 1.82348 A24 1.99828 0.00000 0.00000 0.00008 0.00008 1.99835 A25 1.78465 0.00001 0.00000 0.00007 0.00007 1.78471 A26 2.10569 0.00000 0.00000 0.00004 0.00004 2.10573 A27 2.09505 0.00000 0.00000 -0.00002 -0.00002 2.09504 A28 1.47767 0.00000 0.00000 -0.00028 -0.00028 1.47739 A29 1.82346 0.00000 0.00000 0.00000 0.00000 1.82346 A30 1.99829 0.00000 0.00000 0.00007 0.00007 1.99836 D1 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00001 D2 2.90336 0.00001 0.00000 0.00026 0.00026 2.90362 D3 -2.90320 -0.00001 0.00000 -0.00046 -0.00046 -2.90366 D4 0.00007 0.00000 0.00000 -0.00012 -0.00012 -0.00005 D5 1.01098 0.00000 0.00000 -0.00014 -0.00014 1.01084 D6 -0.57789 -0.00001 0.00000 0.00015 0.00015 -0.57774 D7 3.01640 0.00000 0.00000 -0.00010 -0.00010 3.01630 D8 -1.89066 0.00000 0.00000 -0.00047 -0.00047 -1.89113 D9 2.80366 -0.00001 0.00000 -0.00018 -0.00018 2.80348 D10 0.11477 0.00000 0.00000 -0.00044 -0.00044 0.11433 D11 -1.01042 0.00000 0.00000 -0.00033 -0.00033 -1.01075 D12 0.57829 0.00000 0.00000 -0.00039 -0.00039 0.57790 D13 -3.01596 0.00000 0.00000 -0.00029 -0.00029 -3.01625 D14 1.89121 0.00000 0.00000 -0.00005 -0.00005 1.89115 D15 -2.80327 0.00000 0.00000 -0.00011 -0.00011 -2.80338 D16 -0.11433 0.00000 0.00000 -0.00002 -0.00002 -0.11435 D17 0.00081 0.00000 0.00000 -0.00090 -0.00090 -0.00009 D18 2.69283 -0.00001 0.00000 -0.00050 -0.00050 2.69233 D19 -1.78816 0.00000 0.00000 -0.00095 -0.00095 -1.78911 D20 -2.69142 0.00000 0.00000 -0.00087 -0.00087 -2.69229 D21 0.00061 0.00000 0.00000 -0.00047 -0.00047 0.00013 D22 1.80280 0.00000 0.00000 -0.00092 -0.00092 1.80188 D23 1.79039 0.00000 0.00000 -0.00128 -0.00128 1.78911 D24 -1.80078 -0.00001 0.00000 -0.00088 -0.00088 -1.80165 D25 0.00142 0.00000 0.00000 -0.00133 -0.00133 0.00009 D26 2.99594 0.00000 0.00000 0.00118 0.00118 2.99712 D27 0.89721 0.00000 0.00000 0.00133 0.00133 0.89854 D28 -1.09150 0.00000 0.00000 0.00124 0.00124 -1.09026 D29 -1.27678 0.00000 0.00000 0.00118 0.00118 -1.27561 D30 2.90767 0.00001 0.00000 0.00133 0.00133 2.90900 D31 0.91896 0.00000 0.00000 0.00124 0.00124 0.92019 D32 0.86227 0.00000 0.00000 0.00128 0.00128 0.86356 D33 -1.23646 0.00001 0.00000 0.00144 0.00144 -1.23502 D34 3.05801 0.00000 0.00000 0.00134 0.00134 3.05936 D35 -0.86491 0.00000 0.00000 0.00116 0.00116 -0.86374 D36 1.23368 0.00000 0.00000 0.00115 0.00115 1.23483 D37 -3.06071 0.00000 0.00000 0.00115 0.00115 -3.05956 D38 -2.99845 0.00000 0.00000 0.00117 0.00117 -2.99728 D39 -0.89987 0.00000 0.00000 0.00116 0.00116 -0.89871 D40 1.08893 0.00000 0.00000 0.00116 0.00116 1.09009 D41 1.27432 0.00000 0.00000 0.00110 0.00110 1.27542 D42 -2.91028 0.00000 0.00000 0.00109 0.00109 -2.90920 D43 -0.92148 0.00000 0.00000 0.00109 0.00109 -0.92039 Item Value Threshold Converged? Maximum Force 0.000081 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.002450 0.000060 NO RMS Displacement 0.000656 0.000040 NO Predicted change in Energy=-5.161274D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310554 -0.082747 0.540809 2 6 0 -0.817089 1.229991 0.520462 3 1 0 -0.940436 -0.865946 0.960249 4 1 0 -1.814086 1.398195 0.925173 5 6 0 1.552148 2.154428 1.913885 6 1 0 2.134183 2.953710 1.463998 7 1 0 0.835265 2.471562 2.662858 8 6 0 2.051038 0.861422 1.934012 9 1 0 3.023674 0.648192 1.499819 10 1 0 1.724960 0.165419 2.698673 11 6 0 -0.008735 2.324319 0.271664 12 1 0 0.837505 2.244687 -0.401068 13 1 0 -0.406921 3.330463 0.378142 14 6 0 1.025830 -0.356871 0.313159 15 1 0 1.606296 0.252344 -0.370174 16 1 0 1.405469 -1.366395 0.450818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407221 0.000000 3 H 1.089074 2.145129 0.000000 4 H 2.145119 1.089076 2.427103 0.000000 5 C 3.218687 2.899913 4.030516 3.589007 0.000000 6 H 4.006131 3.545628 4.929180 4.277709 1.086285 7 H 3.512902 2.976849 4.146197 3.345255 1.084184 8 C 2.899929 3.218714 3.589002 4.030517 1.386059 9 H 3.545567 4.006132 4.277606 4.929163 2.146063 10 H 2.976790 3.512823 3.345170 4.146069 2.145207 11 C 2.440798 1.383073 3.394113 2.131683 2.272027 12 H 2.760818 2.148606 3.832792 3.083245 2.424432 13 H 3.418442 2.144872 4.270051 2.452145 2.753092 14 C 1.383073 2.440790 2.131686 3.394104 3.024228 15 H 2.148602 2.760765 3.083252 3.832743 2.972841 16 H 2.144897 3.418455 2.452191 4.270071 3.815530 6 7 8 9 10 6 H 0.000000 7 H 1.832190 0.000000 8 C 2.146041 2.145197 0.000000 9 H 2.471414 3.076763 1.086283 0.000000 10 H 3.076760 2.472071 1.084184 1.832206 0.000000 11 C 2.531776 2.540044 3.024257 3.676040 3.681972 12 H 2.379613 3.072315 2.972992 3.307794 3.836578 13 H 2.788948 2.738734 3.815554 4.496856 4.466238 14 C 3.675979 3.682042 2.272104 2.531737 2.540127 15 H 3.307602 3.836496 2.424468 2.379607 3.072370 16 H 4.496761 4.466336 2.753142 2.788826 2.738864 11 12 13 14 15 11 C 0.000000 12 H 1.083988 0.000000 13 H 1.087298 1.826109 0.000000 14 C 2.874165 2.704383 3.956441 0.000000 15 H 2.704323 2.135750 3.753377 1.083987 0.000000 16 H 3.956442 3.753425 5.034929 1.087297 1.826109 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 1.322696 0.703617 0.289968 2 6 0 1.322706 -0.703604 0.289967 3 1 0 1.870338 1.213570 1.081245 4 1 0 1.870349 -1.213533 1.081260 5 6 0 -1.576512 -0.693027 0.227330 6 1 0 -2.075524 -1.235645 -0.570521 7 1 0 -1.473901 -1.236083 1.160076 8 6 0 -1.576538 0.693032 0.227420 9 1 0 -2.075487 1.235769 -0.570389 10 1 0 -1.473825 1.235987 1.160214 11 6 0 0.446931 -1.437088 -0.489719 12 1 0 0.126354 -1.067924 -1.457179 13 1 0 0.394009 -2.517467 -0.379284 14 6 0 0.446947 1.437077 -0.489770 15 1 0 0.126315 1.067825 -1.457177 16 1 0 0.393995 2.517461 -0.379413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405643 3.4582843 2.2556653 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9857169844 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000013 0.000089 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885629 A.U. after 9 cycles NFock= 9 Conv=0.65D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001162 0.000002271 -0.000004298 2 6 -0.000003016 -0.000007499 0.000005019 3 1 -0.000002275 0.000002205 -0.000000076 4 1 0.000000666 -0.000002576 0.000000319 5 6 -0.000001925 0.000015135 0.000001742 6 1 -0.000002355 0.000000646 -0.000000266 7 1 -0.000000481 -0.000001982 0.000001304 8 6 0.000000090 -0.000014167 -0.000009097 9 1 0.000000396 -0.000000217 0.000003324 10 1 0.000000284 0.000001254 0.000001401 11 6 0.000005182 0.000004232 -0.000001407 12 1 -0.000002123 0.000003319 0.000000718 13 1 0.000001802 0.000000666 -0.000001369 14 6 0.000004909 0.000001519 0.000004307 15 1 0.000000663 -0.000004608 -0.000000839 16 1 -0.000000657 -0.000000199 -0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015135 RMS 0.000004122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013915 RMS 0.000002417 Search for a saddle point. Step number 42 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 17 18 19 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 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 --- -0.04007 0.00129 0.00765 0.01140 0.01553 Eigenvalues --- 0.01596 0.01897 0.02444 0.02497 0.02960 Eigenvalues --- 0.03101 0.03437 0.03751 0.04532 0.04895 Eigenvalues --- 0.05135 0.05568 0.05702 0.05866 0.06034 Eigenvalues --- 0.06601 0.07163 0.07473 0.09246 0.11363 Eigenvalues --- 0.12621 0.16545 0.17034 0.29017 0.29430 Eigenvalues --- 0.29447 0.29561 0.29794 0.29940 0.31994 Eigenvalues --- 0.39373 0.39531 0.39594 0.40343 0.42728 Eigenvalues --- 0.46287 0.47959 Eigenvectors required to have negative eigenvalues: R12 R9 D6 D20 D18 1 -0.61450 -0.57946 -0.16706 0.16490 -0.16360 D12 D9 R8 D15 R1 1 0.16036 -0.13527 0.13153 0.12750 -0.12474 RFO step: Lambda0=7.760205256D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65926 0.00000 0.00000 0.00000 0.00000 2.65926 R2 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R3 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R4 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R5 2.61363 0.00001 0.00000 0.00000 0.00000 2.61363 R6 2.05278 0.00000 0.00000 -0.00001 -0.00001 2.05278 R7 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R8 2.61927 0.00001 0.00000 0.00002 0.00002 2.61929 R9 4.29351 0.00000 0.00000 0.00012 0.00012 4.29363 R10 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R11 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R12 4.29365 0.00000 0.00000 0.00008 0.00008 4.29374 R13 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R14 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R15 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R16 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 A1 2.05810 -0.00001 0.00000 -0.00004 -0.00004 2.05806 A2 2.12977 0.00000 0.00000 0.00004 0.00004 2.12981 A3 2.07111 0.00000 0.00000 0.00000 0.00000 2.07110 A4 2.05808 0.00000 0.00000 -0.00002 -0.00002 2.05805 A5 2.12978 0.00000 0.00000 0.00002 0.00002 2.12980 A6 2.07110 0.00000 0.00000 0.00001 0.00001 2.07111 A7 2.00994 0.00000 0.00000 0.00001 0.00001 2.00995 A8 2.09388 0.00000 0.00000 0.00004 0.00004 2.09392 A9 1.58453 0.00000 0.00000 -0.00006 -0.00006 1.58446 A10 2.09536 0.00000 0.00000 -0.00001 -0.00001 2.09535 A11 1.59399 0.00000 0.00000 0.00000 0.00000 1.59399 A12 1.90448 0.00000 0.00000 -0.00004 -0.00004 1.90444 A13 2.09392 0.00000 0.00000 0.00001 0.00001 2.09393 A14 2.09538 0.00000 0.00000 -0.00002 -0.00002 2.09536 A15 1.90438 0.00000 0.00000 0.00004 0.00004 1.90442 A16 2.00997 0.00000 0.00000 -0.00001 -0.00001 2.00996 A17 1.58442 0.00000 0.00000 0.00004 0.00004 1.58445 A18 1.59401 0.00000 0.00000 -0.00004 -0.00004 1.59396 A19 1.78476 0.00000 0.00000 -0.00003 -0.00003 1.78473 A20 2.10574 0.00000 0.00000 0.00003 0.00003 2.10577 A21 2.09499 0.00000 0.00000 0.00001 0.00001 2.09500 A22 1.47742 0.00000 0.00000 0.00001 0.00001 1.47743 A23 1.82348 0.00000 0.00000 -0.00002 -0.00002 1.82346 A24 1.99835 0.00000 0.00000 -0.00002 -0.00002 1.99834 A25 1.78471 0.00000 0.00000 0.00000 0.00000 1.78471 A26 2.10573 0.00000 0.00000 0.00004 0.00004 2.10577 A27 2.09504 0.00000 0.00000 -0.00003 -0.00003 2.09501 A28 1.47739 0.00000 0.00000 0.00000 0.00000 1.47739 A29 1.82346 0.00000 0.00000 0.00001 0.00001 1.82347 A30 1.99836 0.00000 0.00000 -0.00001 -0.00001 1.99835 D1 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D2 2.90362 0.00000 0.00000 0.00000 0.00000 2.90362 D3 -2.90366 0.00000 0.00000 0.00005 0.00005 -2.90361 D4 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D5 1.01084 0.00000 0.00000 -0.00006 -0.00006 1.01078 D6 -0.57774 0.00000 0.00000 -0.00007 -0.00007 -0.57781 D7 3.01630 0.00000 0.00000 -0.00006 -0.00006 3.01624 D8 -1.89113 0.00000 0.00000 -0.00001 -0.00001 -1.89114 D9 2.80348 0.00000 0.00000 -0.00002 -0.00002 2.80345 D10 0.11433 0.00000 0.00000 -0.00001 -0.00001 0.11432 D11 -1.01075 0.00000 0.00000 -0.00005 -0.00005 -1.01079 D12 0.57790 0.00000 0.00000 -0.00005 -0.00005 0.57785 D13 -3.01625 0.00000 0.00000 0.00000 0.00000 -3.01625 D14 1.89115 0.00000 0.00000 -0.00006 -0.00006 1.89110 D15 -2.80338 0.00000 0.00000 -0.00006 -0.00006 -2.80344 D16 -0.11435 0.00000 0.00000 -0.00001 -0.00001 -0.11436 D17 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00004 D18 2.69233 0.00000 0.00000 0.00001 0.00001 2.69234 D19 -1.78911 0.00000 0.00000 -0.00002 -0.00002 -1.78913 D20 -2.69229 0.00000 0.00000 -0.00006 -0.00006 -2.69235 D21 0.00013 0.00000 0.00000 -0.00010 -0.00010 0.00003 D22 1.80188 0.00000 0.00000 -0.00013 -0.00013 1.80175 D23 1.78911 0.00000 0.00000 -0.00003 -0.00003 1.78908 D24 -1.80165 0.00000 0.00000 -0.00008 -0.00008 -1.80173 D25 0.00009 0.00000 0.00000 -0.00011 -0.00011 -0.00001 D26 2.99712 0.00000 0.00000 0.00009 0.00009 2.99721 D27 0.89854 0.00000 0.00000 0.00006 0.00006 0.89860 D28 -1.09026 0.00000 0.00000 0.00008 0.00008 -1.09019 D29 -1.27561 0.00000 0.00000 0.00010 0.00010 -1.27550 D30 2.90900 0.00000 0.00000 0.00007 0.00007 2.90907 D31 0.92019 0.00000 0.00000 0.00009 0.00009 0.92028 D32 0.86356 0.00000 0.00000 0.00008 0.00008 0.86364 D33 -1.23502 0.00000 0.00000 0.00005 0.00005 -1.23497 D34 3.05936 0.00000 0.00000 0.00007 0.00007 3.05943 D35 -0.86374 0.00000 0.00000 0.00013 0.00013 -0.86361 D36 1.23483 0.00000 0.00000 0.00017 0.00017 1.23499 D37 -3.05956 0.00000 0.00000 0.00016 0.00016 -3.05940 D38 -2.99728 0.00000 0.00000 0.00010 0.00010 -2.99718 D39 -0.89871 0.00000 0.00000 0.00014 0.00014 -0.89857 D40 1.09009 0.00000 0.00000 0.00013 0.00013 1.09022 D41 1.27542 0.00000 0.00000 0.00010 0.00010 1.27553 D42 -2.90920 0.00000 0.00000 0.00014 0.00014 -2.90905 D43 -0.92039 0.00000 0.00000 0.00013 0.00013 -0.92026 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000258 0.000060 NO RMS Displacement 0.000065 0.000040 NO Predicted change in Energy=-1.470324D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310558 -0.082737 0.540785 2 6 0 -0.817078 1.230005 0.520448 3 1 0 -0.940471 -0.865899 0.960251 4 1 0 -1.814062 1.398198 0.925193 5 6 0 1.552146 2.154444 1.913941 6 1 0 2.134099 2.953790 1.464070 7 1 0 0.835215 2.471481 2.662910 8 6 0 2.051077 0.861444 1.933983 9 1 0 3.023717 0.648265 1.499774 10 1 0 1.725042 0.165407 2.698632 11 6 0 -0.008734 2.324339 0.271628 12 1 0 0.837522 2.244730 -0.401083 13 1 0 -0.406914 3.330485 0.378113 14 6 0 1.025816 -0.356923 0.313156 15 1 0 1.606339 0.252207 -0.370203 16 1 0 1.405389 -1.366464 0.450877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407220 0.000000 3 H 1.089075 2.145103 0.000000 4 H 2.145102 1.089075 2.427041 0.000000 5 C 3.218727 2.899936 4.030526 3.588995 0.000000 6 H 4.006158 3.545604 4.929183 4.277643 1.086282 7 H 3.512868 2.976824 4.146109 3.345186 1.084184 8 C 2.899966 3.218732 3.589043 4.030516 1.386068 9 H 3.545619 4.006146 4.277682 4.929163 2.146074 10 H 2.976836 3.512867 3.345224 4.146097 2.145205 11 C 2.440811 1.383075 3.394106 2.131688 2.272092 12 H 2.760853 2.148625 3.832820 3.083265 2.424495 13 H 3.418454 2.144879 4.270036 2.452161 2.753135 14 C 1.383073 2.440813 2.131683 3.394105 3.024318 15 H 2.148624 2.760851 3.083263 3.832818 2.973005 16 H 2.144880 3.418457 2.452159 4.270034 3.815611 6 7 8 9 10 6 H 0.000000 7 H 1.832195 0.000000 8 C 2.146071 2.145198 0.000000 9 H 2.471465 3.076774 1.086283 0.000000 10 H 3.076777 2.472053 1.084184 1.832203 0.000000 11 C 2.531771 2.540105 3.024287 3.676048 3.682027 12 H 2.379638 3.072373 2.973000 3.307780 3.836602 13 H 2.788898 2.738809 3.815575 4.496849 4.466292 14 C 3.676100 3.682056 2.272148 2.531812 2.540126 15 H 3.307815 3.836611 2.424507 2.379629 3.072357 16 H 4.496907 4.466319 2.753196 2.788961 2.738833 11 12 13 14 15 11 C 0.000000 12 H 1.083987 0.000000 13 H 1.087297 1.826097 0.000000 14 C 2.874227 2.704476 3.956502 0.000000 15 H 2.704467 2.135926 3.753526 1.083986 0.000000 16 H 3.956501 3.753536 5.034983 1.087297 1.826102 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 1.322737 0.703550 0.289970 2 6 0 1.322667 -0.703670 0.289965 3 1 0 1.870393 1.213431 1.081285 4 1 0 1.870256 -1.213610 1.081287 5 6 0 -1.576574 -0.692973 0.227365 6 1 0 -2.075565 -1.235656 -0.570452 7 1 0 -1.473925 -1.235963 1.160146 8 6 0 -1.576534 0.693095 0.227366 9 1 0 -2.075462 1.235810 -0.570469 10 1 0 -1.473825 1.236089 1.160138 11 6 0 0.446886 -1.437123 -0.489748 12 1 0 0.126303 -1.067957 -1.457204 13 1 0 0.393907 -2.517499 -0.379315 14 6 0 0.447043 1.437104 -0.489740 15 1 0 0.126400 1.067970 -1.457187 16 1 0 0.394166 2.517484 -0.379292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404550 3.4582144 2.2556075 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9838978330 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000004 0.000022 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885630 A.U. after 8 cycles NFock= 8 Conv=0.32D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001906 -0.000001288 -0.000000729 2 6 0.000002440 0.000002405 0.000000235 3 1 -0.000000406 0.000000773 -0.000000131 4 1 -0.000000117 -0.000000624 -0.000000826 5 6 0.000000785 -0.000002261 0.000000404 6 1 0.000000233 0.000000198 -0.000000222 7 1 -0.000000452 -0.000000903 0.000000532 8 6 -0.000001224 0.000001534 -0.000002161 9 1 -0.000000147 -0.000000313 0.000000761 10 1 -0.000000236 0.000001084 0.000000627 11 6 -0.000002147 0.000000837 0.000000200 12 1 -0.000000812 -0.000000311 0.000000966 13 1 0.000000350 0.000000365 -0.000000466 14 6 -0.000000065 -0.000000798 0.000000991 15 1 -0.000000571 -0.000000726 0.000000664 16 1 0.000000462 0.000000029 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002440 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002038 RMS 0.000000663 Search for a saddle point. Step number 43 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 17 18 19 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 38 39 40 41 42 43 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 0 Eigenvalues --- -0.03995 0.00155 0.00677 0.01149 0.01570 Eigenvalues --- 0.01590 0.01912 0.02480 0.02538 0.02941 Eigenvalues --- 0.03099 0.03435 0.03761 0.04541 0.04896 Eigenvalues --- 0.05138 0.05579 0.05687 0.05867 0.06051 Eigenvalues --- 0.06645 0.07113 0.07481 0.09244 0.11571 Eigenvalues --- 0.12628 0.16545 0.16760 0.29017 0.29431 Eigenvalues --- 0.29448 0.29566 0.29804 0.29953 0.32214 Eigenvalues --- 0.39374 0.39531 0.39599 0.40327 0.42732 Eigenvalues --- 0.46335 0.48270 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D12 D18 1 0.59856 0.59632 -0.17122 -0.16851 0.16075 D6 D15 R8 D9 R1 1 0.15925 -0.13379 -0.13308 0.12847 0.12080 RFO step: Lambda0=1.036414010D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65926 0.00000 0.00000 0.00000 0.00000 2.65926 R2 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R3 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R4 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R5 2.61363 0.00000 0.00000 -0.00001 -0.00001 2.61363 R6 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R7 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R8 2.61929 0.00000 0.00000 0.00000 0.00000 2.61928 R9 4.29363 0.00000 0.00000 0.00006 0.00006 4.29369 R10 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R11 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R12 4.29374 0.00000 0.00000 -0.00007 -0.00007 4.29367 R13 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R14 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R15 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R16 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 A1 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 A2 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A3 2.07110 0.00000 0.00000 0.00001 0.00001 2.07111 A4 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 A5 2.12980 0.00000 0.00000 0.00001 0.00001 2.12981 A6 2.07111 0.00000 0.00000 0.00001 0.00001 2.07111 A7 2.00995 0.00000 0.00000 0.00001 0.00001 2.00996 A8 2.09392 0.00000 0.00000 0.00001 0.00001 2.09393 A9 1.58446 0.00000 0.00000 -0.00001 -0.00001 1.58445 A10 2.09535 0.00000 0.00000 0.00000 0.00000 2.09535 A11 1.59399 0.00000 0.00000 -0.00001 -0.00001 1.59399 A12 1.90444 0.00000 0.00000 -0.00001 -0.00001 1.90444 A13 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A14 2.09536 0.00000 0.00000 -0.00002 -0.00002 2.09534 A15 1.90442 0.00000 0.00000 0.00002 0.00002 1.90444 A16 2.00996 0.00000 0.00000 -0.00001 -0.00001 2.00995 A17 1.58445 0.00000 0.00000 0.00001 0.00001 1.58446 A18 1.59396 0.00000 0.00000 0.00002 0.00002 1.59399 A19 1.78473 0.00000 0.00000 -0.00001 -0.00001 1.78472 A20 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10576 A21 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A22 1.47743 0.00000 0.00000 -0.00003 -0.00003 1.47740 A23 1.82346 0.00000 0.00000 0.00002 0.00002 1.82348 A24 1.99834 0.00000 0.00000 0.00001 0.00001 1.99834 A25 1.78471 0.00000 0.00000 0.00001 0.00001 1.78472 A26 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10576 A27 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A28 1.47739 0.00000 0.00000 0.00002 0.00002 1.47741 A29 1.82347 0.00000 0.00000 0.00000 0.00000 1.82347 A30 1.99835 0.00000 0.00000 -0.00001 -0.00001 1.99834 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 2.90362 0.00000 0.00000 0.00001 0.00001 2.90363 D3 -2.90361 0.00000 0.00000 -0.00002 -0.00002 -2.90363 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 1.01078 0.00000 0.00000 0.00000 0.00000 1.01078 D6 -0.57781 0.00000 0.00000 -0.00002 -0.00002 -0.57783 D7 3.01624 0.00000 0.00000 0.00001 0.00001 3.01625 D8 -1.89114 0.00000 0.00000 0.00000 0.00000 -1.89114 D9 2.80345 0.00000 0.00000 -0.00002 -0.00002 2.80343 D10 0.11432 0.00000 0.00000 0.00001 0.00001 0.11433 D11 -1.01079 0.00000 0.00000 0.00002 0.00002 -1.01077 D12 0.57785 0.00000 0.00000 -0.00002 -0.00002 0.57783 D13 -3.01625 0.00000 0.00000 0.00000 0.00000 -3.01625 D14 1.89110 0.00000 0.00000 0.00004 0.00004 1.89114 D15 -2.80344 0.00000 0.00000 0.00000 0.00000 -2.80345 D16 -0.11436 0.00000 0.00000 0.00002 0.00002 -0.11434 D17 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D18 2.69234 0.00000 0.00000 -0.00001 -0.00001 2.69233 D19 -1.78913 0.00000 0.00000 0.00002 0.00002 -1.78911 D20 -2.69235 0.00000 0.00000 0.00001 0.00001 -2.69234 D21 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D22 1.80175 0.00000 0.00000 -0.00001 -0.00001 1.80173 D23 1.78908 0.00000 0.00000 0.00002 0.00002 1.78910 D24 -1.80173 0.00000 0.00000 -0.00003 -0.00003 -1.80176 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 2.99721 0.00000 0.00000 -0.00001 -0.00001 2.99720 D27 0.89860 0.00000 0.00000 0.00000 0.00000 0.89861 D28 -1.09019 0.00000 0.00000 0.00000 0.00000 -1.09018 D29 -1.27550 0.00000 0.00000 -0.00001 -0.00001 -1.27551 D30 2.90907 0.00000 0.00000 0.00001 0.00001 2.90908 D31 0.92028 0.00000 0.00000 0.00001 0.00001 0.92029 D32 0.86364 0.00000 0.00000 -0.00001 -0.00001 0.86363 D33 -1.23497 0.00000 0.00000 0.00000 0.00000 -1.23497 D34 3.05943 0.00000 0.00000 0.00000 0.00000 3.05943 D35 -0.86361 0.00000 0.00000 0.00000 0.00000 -0.86361 D36 1.23499 0.00000 0.00000 0.00000 0.00000 1.23499 D37 -3.05940 0.00000 0.00000 0.00000 0.00000 -3.05940 D38 -2.99718 0.00000 0.00000 0.00000 0.00000 -2.99718 D39 -0.89857 0.00000 0.00000 -0.00001 -0.00001 -0.89858 D40 1.09022 0.00000 0.00000 -0.00001 -0.00001 1.09021 D41 1.27553 0.00000 0.00000 0.00000 0.00000 1.27553 D42 -2.90905 0.00000 0.00000 0.00000 0.00000 -2.90906 D43 -0.92026 0.00000 0.00000 -0.00001 -0.00001 -0.92027 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000045 0.000060 YES RMS Displacement 0.000014 0.000040 YES Predicted change in Energy=-1.771918D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4072 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3831 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3831 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0863 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0842 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3861 -DE/DX = 0.0 ! ! R9 R(5,11) 2.2721 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0863 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0842 -DE/DX = 0.0 ! ! R12 R(8,14) 2.2721 -DE/DX = 0.0 ! ! R13 R(11,12) 1.084 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0873 -DE/DX = 0.0 ! ! R15 R(14,15) 1.084 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9179 -DE/DX = 0.0 ! ! A2 A(2,1,14) 122.0289 -DE/DX = 0.0 ! ! A3 A(3,1,14) 118.6655 -DE/DX = 0.0 ! ! A4 A(1,2,4) 117.9178 -DE/DX = 0.0 ! ! A5 A(1,2,11) 122.0284 -DE/DX = 0.0 ! ! A6 A(4,2,11) 118.6656 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.1616 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.973 -DE/DX = 0.0 ! ! A9 A(6,5,11) 90.783 -DE/DX = 0.0 ! ! A10 A(7,5,8) 120.0546 -DE/DX = 0.0 ! ! A11 A(7,5,11) 91.3291 -DE/DX = 0.0 ! ! A12 A(8,5,11) 109.1166 -DE/DX = 0.0 ! ! A13 A(5,8,9) 119.9731 -DE/DX = 0.0 ! ! A14 A(5,8,10) 120.0553 -DE/DX = 0.0 ! ! A15 A(5,8,14) 109.1155 -DE/DX = 0.0 ! ! A16 A(9,8,10) 115.1622 -DE/DX = 0.0 ! ! A17 A(9,8,14) 90.7824 -DE/DX = 0.0 ! ! A18 A(10,8,14) 91.3274 -DE/DX = 0.0 ! ! A19 A(2,11,5) 102.2575 -DE/DX = 0.0 ! ! A20 A(2,11,12) 120.6515 -DE/DX = 0.0 ! ! A21 A(2,11,13) 120.0348 -DE/DX = 0.0 ! ! A22 A(5,11,12) 84.6503 -DE/DX = 0.0 ! ! A23 A(5,11,13) 104.4765 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.4963 -DE/DX = 0.0 ! ! A25 A(1,14,8) 102.2565 -DE/DX = 0.0 ! ! A26 A(1,14,15) 120.6517 -DE/DX = 0.0 ! ! A27 A(1,14,16) 120.0351 -DE/DX = 0.0 ! ! A28 A(8,14,15) 84.6482 -DE/DX = 0.0 ! ! A29 A(8,14,16) 104.4771 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.4968 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0012 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) 166.3652 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) -166.3646 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) -0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,14,8) 57.9134 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) -33.1061 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) 172.8178 -DE/DX = 0.0 ! ! D8 D(3,1,14,8) -108.3545 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) 160.6261 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 6.55 -DE/DX = 0.0 ! ! D11 D(1,2,11,5) -57.9141 -DE/DX = 0.0 ! ! D12 D(1,2,11,12) 33.1084 -DE/DX = 0.0 ! ! D13 D(1,2,11,13) -172.8183 -DE/DX = 0.0 ! ! D14 D(4,2,11,5) 108.3519 -DE/DX = 0.0 ! ! D15 D(4,2,11,12) -160.6255 -DE/DX = 0.0 ! ! D16 D(4,2,11,13) -6.5523 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) -0.0022 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 154.2597 -DE/DX = 0.0 ! ! D19 D(6,5,8,14) -102.5097 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -154.2601 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) 0.0018 -DE/DX = 0.0 ! ! D22 D(7,5,8,14) 103.2324 -DE/DX = 0.0 ! ! D23 D(11,5,8,9) 102.5066 -DE/DX = 0.0 ! ! D24 D(11,5,8,10) -103.2315 -DE/DX = 0.0 ! ! D25 D(11,5,8,14) -0.0008 -DE/DX = 0.0 ! ! D26 D(6,5,11,2) 171.7277 -DE/DX = 0.0 ! ! D27 D(6,5,11,12) 51.4862 -DE/DX = 0.0 ! ! D28 D(6,5,11,13) -62.463 -DE/DX = 0.0 ! ! D29 D(7,5,11,2) -73.0809 -DE/DX = 0.0 ! ! D30 D(7,5,11,12) 166.6776 -DE/DX = 0.0 ! ! D31 D(7,5,11,13) 52.7284 -DE/DX = 0.0 ! ! D32 D(8,5,11,2) 49.483 -DE/DX = 0.0 ! ! D33 D(8,5,11,12) -70.7585 -DE/DX = 0.0 ! ! D34 D(8,5,11,13) 175.2923 -DE/DX = 0.0 ! ! D35 D(5,8,14,1) -49.4813 -DE/DX = 0.0 ! ! D36 D(5,8,14,15) 70.7599 -DE/DX = 0.0 ! ! D37 D(5,8,14,16) -175.2908 -DE/DX = 0.0 ! ! D38 D(9,8,14,1) -171.7256 -DE/DX = 0.0 ! ! D39 D(9,8,14,15) -51.4844 -DE/DX = 0.0 ! ! D40 D(9,8,14,16) 62.4649 -DE/DX = 0.0 ! ! D41 D(10,8,14,1) 73.0823 -DE/DX = 0.0 ! ! D42 D(10,8,14,15) -166.6764 -DE/DX = 0.0 ! ! D43 D(10,8,14,16) -52.7271 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310558 -0.082737 0.540785 2 6 0 -0.817078 1.230005 0.520448 3 1 0 -0.940471 -0.865899 0.960251 4 1 0 -1.814062 1.398198 0.925193 5 6 0 1.552146 2.154444 1.913941 6 1 0 2.134099 2.953790 1.464070 7 1 0 0.835215 2.471481 2.662910 8 6 0 2.051077 0.861444 1.933983 9 1 0 3.023717 0.648265 1.499774 10 1 0 1.725042 0.165407 2.698632 11 6 0 -0.008734 2.324339 0.271628 12 1 0 0.837522 2.244730 -0.401083 13 1 0 -0.406914 3.330485 0.378113 14 6 0 1.025816 -0.356923 0.313156 15 1 0 1.606339 0.252207 -0.370203 16 1 0 1.405389 -1.366464 0.450877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407220 0.000000 3 H 1.089075 2.145103 0.000000 4 H 2.145102 1.089075 2.427041 0.000000 5 C 3.218727 2.899936 4.030526 3.588995 0.000000 6 H 4.006158 3.545604 4.929183 4.277643 1.086282 7 H 3.512868 2.976824 4.146109 3.345186 1.084184 8 C 2.899966 3.218732 3.589043 4.030516 1.386068 9 H 3.545619 4.006146 4.277682 4.929163 2.146074 10 H 2.976836 3.512867 3.345224 4.146097 2.145205 11 C 2.440811 1.383075 3.394106 2.131688 2.272092 12 H 2.760853 2.148625 3.832820 3.083265 2.424495 13 H 3.418454 2.144879 4.270036 2.452161 2.753135 14 C 1.383073 2.440813 2.131683 3.394105 3.024318 15 H 2.148624 2.760851 3.083263 3.832818 2.973005 16 H 2.144880 3.418457 2.452159 4.270034 3.815611 6 7 8 9 10 6 H 0.000000 7 H 1.832195 0.000000 8 C 2.146071 2.145198 0.000000 9 H 2.471465 3.076774 1.086283 0.000000 10 H 3.076777 2.472053 1.084184 1.832203 0.000000 11 C 2.531771 2.540105 3.024287 3.676048 3.682027 12 H 2.379638 3.072373 2.973000 3.307780 3.836602 13 H 2.788898 2.738809 3.815575 4.496849 4.466292 14 C 3.676100 3.682056 2.272148 2.531812 2.540126 15 H 3.307815 3.836611 2.424507 2.379629 3.072357 16 H 4.496907 4.466319 2.753196 2.788961 2.738833 11 12 13 14 15 11 C 0.000000 12 H 1.083987 0.000000 13 H 1.087297 1.826097 0.000000 14 C 2.874227 2.704476 3.956502 0.000000 15 H 2.704467 2.135926 3.753526 1.083986 0.000000 16 H 3.956501 3.753536 5.034983 1.087297 1.826102 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 1.322737 0.703550 0.289970 2 6 0 1.322667 -0.703670 0.289965 3 1 0 1.870393 1.213431 1.081285 4 1 0 1.870256 -1.213610 1.081287 5 6 0 -1.576574 -0.692973 0.227365 6 1 0 -2.075565 -1.235656 -0.570452 7 1 0 -1.473925 -1.235963 1.160146 8 6 0 -1.576534 0.693095 0.227366 9 1 0 -2.075462 1.235810 -0.570469 10 1 0 -1.473825 1.236089 1.160138 11 6 0 0.446886 -1.437123 -0.489748 12 1 0 0.126303 -1.067957 -1.457204 13 1 0 0.393907 -2.517499 -0.379315 14 6 0 0.447043 1.437104 -0.489740 15 1 0 0.126400 1.067970 -1.457187 16 1 0 0.394166 2.517484 -0.379292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404550 3.4582144 2.2556075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18529 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73932 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48500 -0.45842 -0.42155 Alpha occ. eigenvalues -- -0.40124 -0.39990 -0.36126 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22110 -0.21893 Alpha virt. eigenvalues -- -0.00859 0.01958 0.09611 0.10981 0.12511 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23972 0.25003 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36491 0.43183 0.46605 0.50500 0.52391 Alpha virt. eigenvalues -- 0.55562 0.57713 0.58425 0.61580 0.62704 Alpha virt. eigenvalues -- 0.64308 0.65791 0.67246 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74529 0.82102 0.85456 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89386 0.93855 0.95410 Alpha virt. eigenvalues -- 0.96127 0.98969 1.00755 1.05967 1.07045 Alpha virt. eigenvalues -- 1.11177 1.16085 1.23216 1.28855 1.38671 Alpha virt. eigenvalues -- 1.39794 1.49551 1.52973 1.60926 1.61228 Alpha virt. eigenvalues -- 1.73962 1.76502 1.82972 1.92179 1.93229 Alpha virt. eigenvalues -- 1.96101 1.97577 1.99285 2.03561 2.05344 Alpha virt. eigenvalues -- 2.09031 2.13053 2.19524 2.19776 2.25199 Alpha virt. eigenvalues -- 2.27785 2.27832 2.43191 2.52853 2.57658 Alpha virt. eigenvalues -- 2.60460 2.60923 2.67122 2.70070 2.87022 Alpha virt. eigenvalues -- 3.04998 4.12013 4.22897 4.27926 4.28740 Alpha virt. eigenvalues -- 4.43253 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789084 0.546452 0.369502 -0.045292 -0.022227 0.000524 2 C 0.546452 4.789093 -0.045292 0.369503 -0.013614 0.000309 3 H 0.369502 -0.045292 0.617438 -0.008001 -0.000100 0.000006 4 H -0.045292 0.369503 -0.008001 0.617437 0.000600 -0.000044 5 C -0.022227 -0.013614 -0.000100 0.000600 5.023108 0.376817 6 H 0.000524 0.000309 0.000006 -0.000044 0.376817 0.570647 7 H 0.000449 -0.002514 -0.000006 0.000400 0.382182 -0.042358 8 C -0.013610 -0.022229 0.000600 -0.000100 0.570247 -0.038183 9 H 0.000309 0.000524 -0.000044 0.000006 -0.038183 -0.008124 10 H -0.002514 0.000449 0.000400 -0.000006 -0.034303 0.004827 11 C -0.043039 0.564512 0.006652 -0.059614 0.090651 -0.008632 12 H -0.013401 -0.029617 -0.000012 0.005452 -0.013438 -0.002768 13 H 0.005467 -0.026900 -0.000159 -0.007308 -0.004600 0.000387 14 C 0.564515 -0.043039 -0.059614 0.006652 -0.014201 0.000869 15 H -0.029618 -0.013401 0.005452 -0.000012 -0.006339 0.000433 16 H -0.026900 0.005467 -0.007308 -0.000159 0.000938 -0.000025 7 8 9 10 11 12 1 C 0.000449 -0.013610 0.000309 -0.002514 -0.043039 -0.013401 2 C -0.002514 -0.022229 0.000524 0.000449 0.564512 -0.029617 3 H -0.000006 0.000600 -0.000044 0.000400 0.006652 -0.000012 4 H 0.000400 -0.000100 0.000006 -0.000006 -0.059614 0.005452 5 C 0.382182 0.570247 -0.038183 -0.034303 0.090651 -0.013438 6 H -0.042358 -0.038183 -0.008124 0.004827 -0.008632 -0.002768 7 H 0.553315 -0.034303 0.004827 -0.007934 -0.007008 0.000918 8 C -0.034303 5.023109 0.376818 0.382182 -0.014203 -0.006340 9 H 0.004827 0.376818 0.570647 -0.042358 0.000869 0.000434 10 H -0.007934 0.382182 -0.042358 0.553312 0.000601 -0.000001 11 C -0.007008 -0.014203 0.000869 0.000601 5.097549 0.370660 12 H 0.000918 -0.006340 0.000434 -0.000001 0.370660 0.564562 13 H -0.000780 0.000938 -0.000025 -0.000024 0.362287 -0.043162 14 C 0.000601 0.090645 -0.008631 -0.007006 -0.030620 0.005839 15 H -0.000001 -0.013436 -0.002768 0.000918 0.005839 0.005142 16 H -0.000023 -0.004599 0.000387 -0.000780 0.000390 -0.000092 13 14 15 16 1 C 0.005467 0.564515 -0.029618 -0.026900 2 C -0.026900 -0.043039 -0.013401 0.005467 3 H -0.000159 -0.059614 0.005452 -0.007308 4 H -0.007308 0.006652 -0.000012 -0.000159 5 C -0.004600 -0.014201 -0.006339 0.000938 6 H 0.000387 0.000869 0.000433 -0.000025 7 H -0.000780 0.000601 -0.000001 -0.000023 8 C 0.000938 0.090645 -0.013436 -0.004599 9 H -0.000025 -0.008631 -0.002768 0.000387 10 H -0.000024 -0.007006 0.000918 -0.000780 11 C 0.362287 -0.030620 0.005839 0.000390 12 H -0.043162 0.005839 0.005142 -0.000092 13 H 0.573314 0.000390 -0.000092 -0.000007 14 C 0.000390 5.097547 0.370660 0.362288 15 H -0.000092 0.370660 0.564561 -0.043162 16 H -0.000007 0.362288 -0.043162 0.573312 Mulliken charges: 1 1 C -0.079701 2 C -0.079702 3 H 0.120486 4 H 0.120486 5 C -0.297537 6 H 0.145315 7 H 0.152236 8 C -0.297537 9 H 0.145313 10 H 0.152236 11 C -0.336893 12 H 0.155823 13 H 0.140273 14 C -0.336893 15 H 0.155821 16 H 0.140273 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040785 2 C 0.040784 5 C 0.000014 8 C 0.000013 11 C -0.040796 14 C -0.040798 Electronic spatial extent (au): = 615.1456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3944 Y= 0.0000 Z= -0.0065 Tot= 0.3945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6392 YY= -35.6273 ZZ= -36.6993 XY= 0.0003 XZ= 2.5890 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9840 YY= 2.0280 ZZ= 0.9560 XY= 0.0003 XZ= 2.5890 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6364 YYY= 0.0002 ZZZ= -0.1684 XYY= -1.1132 XXY= -0.0001 XXZ= 1.8804 XZZ= -1.1879 YZZ= 0.0000 YYZ= 1.1640 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1610 YYYY= -313.5582 ZZZZ= -102.6140 XXXY= 0.0016 XXXZ= 16.8048 YYYX= 0.0013 YYYZ= -0.0004 ZZZX= 2.7289 ZZZY= -0.0001 XXYY= -122.2784 XXZZ= -82.8102 YYZZ= -71.9617 XXYZ= -0.0003 YYXZ= 4.1409 ZZXY= -0.0001 N-N= 2.239838978330D+02 E-N=-9.900920677373D+02 KE= 2.321594128700D+02 1\1\GINC-CX1-15-34-2\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\11-Feb-2014 \0\\# opt=(calcfc,tight,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity int=ultrafine scf=conver=9\\Title Card Required\\0,1\C,-0.31055822 45,-0.0827370341,0.5407852376\C,-0.8170781401,1.2300050489,0.520448032 1\H,-0.940471013,-0.8658992911,0.9602508369\H,-1.8140618244,1.39819806 88,0.9251931492\C,1.5521455368,2.1544442631,1.9139411144\H,2.134099473 ,2.953790218,1.4640701861\H,0.8352154954,2.4714806035,2.6629103982\C,2 .0510773691,0.8614441375,1.9339828581\H,3.023716775,0.6482650069,1.499 7744765\H,1.725042476,0.1654067266,2.6986324863\C,-0.0087342655,2.3243 387811,0.2716275382\H,0.837522349,2.244730029,-0.401083255\H,-0.406913 9756,3.3304845354,0.3781130932\C,1.0258163353,-0.3569227583,0.31315641 95\H,1.6063394985,0.2522070487,-0.3702028155\H,1.4053885151,-1.3664637 241,0.4508774142\\Version=ES64L-G09RevD.01\State=1-A\HF=-234.5438856\R MSD=3.218e-10\RMSF=1.011e-06\Dipole=0.1262423,0.0498841,0.0752589\Quad rupole=0.3713729,1.3131305,-1.6845034,-0.470442,-2.0657626,-0.8465265\ PG=C01 [X(C6H10)]\\@ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 1 hours 39 minutes 21.4 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 16:44:40 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3105582245,-0.0827370341,0.5407852376 C,0,-0.8170781401,1.2300050489,0.5204480321 H,0,-0.940471013,-0.8658992911,0.9602508369 H,0,-1.8140618244,1.3981980688,0.9251931492 C,0,1.5521455368,2.1544442631,1.9139411144 H,0,2.134099473,2.953790218,1.4640701861 H,0,0.8352154954,2.4714806035,2.6629103982 C,0,2.0510773691,0.8614441375,1.9339828581 H,0,3.023716775,0.6482650069,1.4997744765 H,0,1.725042476,0.1654067266,2.6986324863 C,0,-0.0087342655,2.3243387811,0.2716275382 H,0,0.837522349,2.244730029,-0.401083255 H,0,-0.4069139756,3.3304845354,0.3781130932 C,0,1.0258163353,-0.3569227583,0.3131564195 H,0,1.6063394985,0.2522070487,-0.3702028155 H,0,1.4053885151,-1.3664637241,0.4508774142 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4072 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3831 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3831 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0863 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0842 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.3861 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.2721 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0863 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0842 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.2721 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.084 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0873 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.084 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0873 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.9179 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 122.0289 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 118.6655 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 117.9178 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 122.0284 calculate D2E/DX2 analytically ! ! A6 A(4,2,11) 118.6656 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 115.1616 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 119.973 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 90.783 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 120.0546 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 91.3291 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 109.1166 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 119.9731 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 120.0553 calculate D2E/DX2 analytically ! ! A15 A(5,8,14) 109.1155 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 115.1622 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 90.7824 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 91.3274 calculate D2E/DX2 analytically ! ! A19 A(2,11,5) 102.2575 calculate D2E/DX2 analytically ! ! A20 A(2,11,12) 120.6515 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 120.0348 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 84.6503 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 104.4765 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.4963 calculate D2E/DX2 analytically ! ! A25 A(1,14,8) 102.2565 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 120.6517 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 120.0351 calculate D2E/DX2 analytically ! ! A28 A(8,14,15) 84.6482 calculate D2E/DX2 analytically ! ! A29 A(8,14,16) 104.4771 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.4968 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0012 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,11) 166.3652 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,4) -166.3646 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) -0.0006 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,8) 57.9134 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,15) -33.1061 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,16) 172.8178 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,8) -108.3545 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) 160.6261 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) 6.55 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,5) -57.9141 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,12) 33.1084 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,13) -172.8183 calculate D2E/DX2 analytically ! ! D14 D(4,2,11,5) 108.3519 calculate D2E/DX2 analytically ! ! D15 D(4,2,11,12) -160.6255 calculate D2E/DX2 analytically ! ! D16 D(4,2,11,13) -6.5523 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) -0.0022 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 154.2597 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,14) -102.5097 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -154.2601 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) 0.0018 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,14) 103.2324 calculate D2E/DX2 analytically ! ! D23 D(11,5,8,9) 102.5066 calculate D2E/DX2 analytically ! ! D24 D(11,5,8,10) -103.2315 calculate D2E/DX2 analytically ! ! D25 D(11,5,8,14) -0.0008 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,2) 171.7277 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,12) 51.4862 calculate D2E/DX2 analytically ! ! D28 D(6,5,11,13) -62.463 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,2) -73.0809 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,12) 166.6776 calculate D2E/DX2 analytically ! ! D31 D(7,5,11,13) 52.7284 calculate D2E/DX2 analytically ! ! D32 D(8,5,11,2) 49.483 calculate D2E/DX2 analytically ! ! D33 D(8,5,11,12) -70.7585 calculate D2E/DX2 analytically ! ! D34 D(8,5,11,13) 175.2923 calculate D2E/DX2 analytically ! ! D35 D(5,8,14,1) -49.4813 calculate D2E/DX2 analytically ! ! D36 D(5,8,14,15) 70.7599 calculate D2E/DX2 analytically ! ! D37 D(5,8,14,16) -175.2908 calculate D2E/DX2 analytically ! ! D38 D(9,8,14,1) -171.7256 calculate D2E/DX2 analytically ! ! D39 D(9,8,14,15) -51.4844 calculate D2E/DX2 analytically ! ! D40 D(9,8,14,16) 62.4649 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,1) 73.0823 calculate D2E/DX2 analytically ! ! D42 D(10,8,14,15) -166.6764 calculate D2E/DX2 analytically ! ! D43 D(10,8,14,16) -52.7271 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310558 -0.082737 0.540785 2 6 0 -0.817078 1.230005 0.520448 3 1 0 -0.940471 -0.865899 0.960251 4 1 0 -1.814062 1.398198 0.925193 5 6 0 1.552146 2.154444 1.913941 6 1 0 2.134099 2.953790 1.464070 7 1 0 0.835215 2.471481 2.662910 8 6 0 2.051077 0.861444 1.933983 9 1 0 3.023717 0.648265 1.499774 10 1 0 1.725042 0.165407 2.698632 11 6 0 -0.008734 2.324339 0.271628 12 1 0 0.837522 2.244730 -0.401083 13 1 0 -0.406914 3.330485 0.378113 14 6 0 1.025816 -0.356923 0.313156 15 1 0 1.606339 0.252207 -0.370203 16 1 0 1.405389 -1.366464 0.450877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407220 0.000000 3 H 1.089075 2.145103 0.000000 4 H 2.145102 1.089075 2.427041 0.000000 5 C 3.218727 2.899936 4.030526 3.588995 0.000000 6 H 4.006158 3.545604 4.929183 4.277643 1.086282 7 H 3.512868 2.976824 4.146109 3.345186 1.084184 8 C 2.899966 3.218732 3.589043 4.030516 1.386068 9 H 3.545619 4.006146 4.277682 4.929163 2.146074 10 H 2.976836 3.512867 3.345224 4.146097 2.145205 11 C 2.440811 1.383075 3.394106 2.131688 2.272092 12 H 2.760853 2.148625 3.832820 3.083265 2.424495 13 H 3.418454 2.144879 4.270036 2.452161 2.753135 14 C 1.383073 2.440813 2.131683 3.394105 3.024318 15 H 2.148624 2.760851 3.083263 3.832818 2.973005 16 H 2.144880 3.418457 2.452159 4.270034 3.815611 6 7 8 9 10 6 H 0.000000 7 H 1.832195 0.000000 8 C 2.146071 2.145198 0.000000 9 H 2.471465 3.076774 1.086283 0.000000 10 H 3.076777 2.472053 1.084184 1.832203 0.000000 11 C 2.531771 2.540105 3.024287 3.676048 3.682027 12 H 2.379638 3.072373 2.973000 3.307780 3.836602 13 H 2.788898 2.738809 3.815575 4.496849 4.466292 14 C 3.676100 3.682056 2.272148 2.531812 2.540126 15 H 3.307815 3.836611 2.424507 2.379629 3.072357 16 H 4.496907 4.466319 2.753196 2.788961 2.738833 11 12 13 14 15 11 C 0.000000 12 H 1.083987 0.000000 13 H 1.087297 1.826097 0.000000 14 C 2.874227 2.704476 3.956502 0.000000 15 H 2.704467 2.135926 3.753526 1.083986 0.000000 16 H 3.956501 3.753536 5.034983 1.087297 1.826102 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 1.322737 0.703550 0.289970 2 6 0 1.322667 -0.703670 0.289965 3 1 0 1.870393 1.213431 1.081285 4 1 0 1.870256 -1.213610 1.081287 5 6 0 -1.576574 -0.692973 0.227365 6 1 0 -2.075565 -1.235656 -0.570452 7 1 0 -1.473925 -1.235963 1.160146 8 6 0 -1.576534 0.693095 0.227366 9 1 0 -2.075462 1.235810 -0.570469 10 1 0 -1.473825 1.236089 1.160138 11 6 0 0.446886 -1.437123 -0.489748 12 1 0 0.126303 -1.067957 -1.457204 13 1 0 0.393907 -2.517499 -0.379315 14 6 0 0.447043 1.437104 -0.489740 15 1 0 0.126400 1.067970 -1.457187 16 1 0 0.394166 2.517484 -0.379292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404550 3.4582144 2.2556075 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9838978330 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885630 A.U. after 1 cycles NFock= 1 Conv=0.21D-09 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.86D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.15D-08 4.91D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.43D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.93D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 260 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18529 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73932 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48500 -0.45842 -0.42155 Alpha occ. eigenvalues -- -0.40124 -0.39990 -0.36126 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22110 -0.21893 Alpha virt. eigenvalues -- -0.00859 0.01958 0.09611 0.10981 0.12511 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23972 0.25003 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36491 0.43183 0.46605 0.50500 0.52391 Alpha virt. eigenvalues -- 0.55562 0.57713 0.58425 0.61580 0.62704 Alpha virt. eigenvalues -- 0.64308 0.65791 0.67246 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74529 0.82102 0.85456 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89386 0.93855 0.95410 Alpha virt. eigenvalues -- 0.96127 0.98969 1.00755 1.05967 1.07045 Alpha virt. eigenvalues -- 1.11177 1.16085 1.23216 1.28855 1.38671 Alpha virt. eigenvalues -- 1.39794 1.49551 1.52973 1.60926 1.61228 Alpha virt. eigenvalues -- 1.73962 1.76502 1.82972 1.92179 1.93229 Alpha virt. eigenvalues -- 1.96101 1.97577 1.99285 2.03561 2.05344 Alpha virt. eigenvalues -- 2.09031 2.13053 2.19524 2.19776 2.25199 Alpha virt. eigenvalues -- 2.27785 2.27832 2.43191 2.52853 2.57658 Alpha virt. eigenvalues -- 2.60460 2.60923 2.67122 2.70070 2.87022 Alpha virt. eigenvalues -- 3.04998 4.12013 4.22897 4.27926 4.28740 Alpha virt. eigenvalues -- 4.43253 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789084 0.546452 0.369502 -0.045292 -0.022227 0.000524 2 C 0.546452 4.789093 -0.045292 0.369503 -0.013614 0.000309 3 H 0.369502 -0.045292 0.617438 -0.008001 -0.000100 0.000006 4 H -0.045292 0.369503 -0.008001 0.617437 0.000600 -0.000044 5 C -0.022227 -0.013614 -0.000100 0.000600 5.023108 0.376817 6 H 0.000524 0.000309 0.000006 -0.000044 0.376817 0.570647 7 H 0.000449 -0.002514 -0.000006 0.000400 0.382182 -0.042358 8 C -0.013610 -0.022229 0.000600 -0.000100 0.570247 -0.038183 9 H 0.000309 0.000524 -0.000044 0.000006 -0.038183 -0.008124 10 H -0.002514 0.000449 0.000400 -0.000006 -0.034303 0.004827 11 C -0.043039 0.564512 0.006652 -0.059614 0.090651 -0.008632 12 H -0.013401 -0.029617 -0.000012 0.005452 -0.013438 -0.002768 13 H 0.005467 -0.026900 -0.000159 -0.007308 -0.004600 0.000387 14 C 0.564515 -0.043039 -0.059614 0.006652 -0.014201 0.000869 15 H -0.029618 -0.013401 0.005452 -0.000012 -0.006339 0.000433 16 H -0.026900 0.005467 -0.007308 -0.000159 0.000938 -0.000025 7 8 9 10 11 12 1 C 0.000449 -0.013610 0.000309 -0.002514 -0.043039 -0.013401 2 C -0.002514 -0.022229 0.000524 0.000449 0.564512 -0.029617 3 H -0.000006 0.000600 -0.000044 0.000400 0.006652 -0.000012 4 H 0.000400 -0.000100 0.000006 -0.000006 -0.059614 0.005452 5 C 0.382182 0.570247 -0.038183 -0.034303 0.090651 -0.013438 6 H -0.042358 -0.038183 -0.008124 0.004827 -0.008632 -0.002768 7 H 0.553315 -0.034303 0.004827 -0.007934 -0.007008 0.000918 8 C -0.034303 5.023109 0.376818 0.382182 -0.014203 -0.006340 9 H 0.004827 0.376818 0.570647 -0.042358 0.000869 0.000434 10 H -0.007934 0.382182 -0.042358 0.553312 0.000601 -0.000001 11 C -0.007008 -0.014203 0.000869 0.000601 5.097549 0.370660 12 H 0.000918 -0.006340 0.000434 -0.000001 0.370660 0.564562 13 H -0.000780 0.000938 -0.000025 -0.000024 0.362287 -0.043162 14 C 0.000601 0.090645 -0.008631 -0.007006 -0.030620 0.005839 15 H -0.000001 -0.013436 -0.002768 0.000918 0.005839 0.005142 16 H -0.000023 -0.004599 0.000387 -0.000780 0.000390 -0.000092 13 14 15 16 1 C 0.005467 0.564515 -0.029618 -0.026900 2 C -0.026900 -0.043039 -0.013401 0.005467 3 H -0.000159 -0.059614 0.005452 -0.007308 4 H -0.007308 0.006652 -0.000012 -0.000159 5 C -0.004600 -0.014201 -0.006339 0.000938 6 H 0.000387 0.000869 0.000433 -0.000025 7 H -0.000780 0.000601 -0.000001 -0.000023 8 C 0.000938 0.090645 -0.013436 -0.004599 9 H -0.000025 -0.008631 -0.002768 0.000387 10 H -0.000024 -0.007006 0.000918 -0.000780 11 C 0.362287 -0.030620 0.005839 0.000390 12 H -0.043162 0.005839 0.005142 -0.000092 13 H 0.573314 0.000390 -0.000092 -0.000007 14 C 0.000390 5.097547 0.370660 0.362288 15 H -0.000092 0.370660 0.564561 -0.043162 16 H -0.000007 0.362288 -0.043162 0.573312 Mulliken charges: 1 1 C -0.079701 2 C -0.079702 3 H 0.120486 4 H 0.120486 5 C -0.297537 6 H 0.145315 7 H 0.152236 8 C -0.297537 9 H 0.145313 10 H 0.152236 11 C -0.336893 12 H 0.155823 13 H 0.140273 14 C -0.336893 15 H 0.155821 16 H 0.140273 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040785 2 C 0.040784 5 C 0.000014 8 C 0.000013 11 C -0.040796 14 C -0.040798 APT charges: 1 1 C -0.060628 2 C -0.060650 3 H 0.005110 4 H 0.005112 5 C -0.008304 6 H 0.004296 7 H -0.005160 8 C -0.008314 9 H 0.004296 10 H -0.005155 11 C 0.067061 12 H -0.004471 13 H 0.002115 14 C 0.067045 15 H -0.004467 16 H 0.002115 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055518 2 C -0.055538 5 C -0.009168 8 C -0.009174 11 C 0.064705 14 C 0.064693 Electronic spatial extent (au): = 615.1456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3944 Y= 0.0000 Z= -0.0065 Tot= 0.3945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6392 YY= -35.6273 ZZ= -36.6993 XY= 0.0003 XZ= 2.5890 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9840 YY= 2.0280 ZZ= 0.9560 XY= 0.0003 XZ= 2.5890 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6364 YYY= 0.0002 ZZZ= -0.1684 XYY= -1.1132 XXY= -0.0001 XXZ= 1.8804 XZZ= -1.1879 YZZ= 0.0000 YYZ= 1.1640 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1610 YYYY= -313.5582 ZZZZ= -102.6140 XXXY= 0.0016 XXXZ= 16.8048 YYYX= 0.0013 YYYZ= -0.0004 ZZZX= 2.7289 ZZZY= -0.0001 XXYY= -122.2784 XXZZ= -82.8102 YYZZ= -71.9617 XXYZ= -0.0003 YYXZ= 4.1409 ZZXY= -0.0001 N-N= 2.239838978330D+02 E-N=-9.900920677499D+02 KE= 2.321594128790D+02 Exact polarizability: 76.076 0.000 80.742 6.781 0.000 50.530 Approx polarizability: 130.590 0.000 137.833 12.363 -0.001 74.232 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 --- -526.6924 -9.8609 -1.5892 0.0001 0.0006 0.0006 Low frequencies --- 7.7585 136.1561 201.5128 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9329142 3.1357782 0.8393340 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 -- -526.6924 136.1553 201.5117 Red. masses -- 8.2213 2.2120 3.8189 Frc consts -- 1.3437 0.0242 0.0914 IR Inten -- 5.7973 0.7834 0.9357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.02 0.03 -0.02 0.04 -0.09 -0.05 0.06 2 6 -0.01 0.07 0.02 -0.03 -0.02 -0.04 0.09 -0.05 -0.06 3 1 0.09 0.01 -0.09 0.04 -0.09 0.08 -0.20 -0.04 0.13 4 1 0.09 -0.01 -0.09 -0.04 -0.09 -0.08 0.20 -0.04 -0.13 5 6 0.38 -0.10 -0.12 0.09 -0.05 0.16 -0.06 0.16 0.13 6 1 -0.09 0.05 0.06 0.06 -0.30 0.34 -0.04 0.01 0.22 7 1 -0.12 0.04 0.02 0.20 0.19 0.29 0.09 0.29 0.19 8 6 0.38 0.10 -0.12 -0.09 -0.05 -0.16 0.06 0.16 -0.13 9 1 -0.09 -0.05 0.06 -0.06 -0.30 -0.34 0.04 0.01 -0.22 10 1 -0.12 -0.04 0.02 -0.20 0.19 -0.29 -0.09 0.29 -0.19 11 6 -0.36 0.12 0.11 -0.10 0.07 -0.05 0.21 -0.11 -0.11 12 1 0.18 -0.04 -0.14 -0.10 0.13 -0.02 -0.01 -0.05 -0.01 13 1 -0.24 0.10 0.06 -0.11 0.06 -0.13 0.30 -0.12 -0.16 14 6 -0.36 -0.12 0.11 0.10 0.07 0.05 -0.21 -0.11 0.11 15 1 0.18 0.04 -0.14 0.10 0.13 0.02 0.01 -0.05 0.01 16 1 -0.24 -0.10 0.06 0.11 0.06 0.13 -0.30 -0.12 0.16 4 5 6 A A A Frequencies -- 283.8503 375.0217 405.1655 Red. masses -- 2.7345 2.5517 2.9194 Frc consts -- 0.1298 0.2114 0.2824 IR Inten -- 0.3239 0.1110 2.3188 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.09 0.10 0.00 0.05 0.02 -0.06 -0.05 2 6 0.16 0.00 -0.09 0.10 0.00 0.05 -0.02 -0.06 0.05 3 1 0.37 -0.03 -0.22 0.15 0.12 -0.06 0.14 -0.02 -0.16 4 1 0.37 0.03 -0.22 0.15 -0.12 -0.06 -0.14 -0.02 0.16 5 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 0.25 0.10 -0.07 6 1 0.01 0.00 -0.14 -0.04 -0.01 -0.01 0.31 0.04 -0.06 7 1 -0.27 0.00 -0.05 -0.10 -0.01 0.01 0.35 0.09 -0.09 8 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 -0.25 0.10 0.07 9 1 0.01 0.00 -0.14 -0.04 0.01 -0.01 -0.31 0.04 0.06 10 1 -0.27 0.00 -0.05 -0.10 0.01 0.01 -0.35 0.09 0.09 11 6 -0.05 -0.04 0.16 -0.02 0.22 -0.03 0.04 -0.04 -0.03 12 1 -0.14 -0.14 0.16 0.00 0.47 0.06 0.28 -0.09 -0.13 13 1 -0.04 -0.03 0.27 -0.06 0.20 -0.33 -0.12 -0.03 0.07 14 6 -0.05 0.04 0.16 -0.02 -0.22 -0.03 -0.04 -0.04 0.03 15 1 -0.14 0.14 0.16 0.00 -0.47 0.06 -0.28 -0.09 0.13 16 1 -0.04 0.03 0.27 -0.06 -0.20 -0.33 0.12 -0.03 -0.07 7 8 9 A A A Frequencies -- 491.0108 590.0411 626.7203 Red. masses -- 2.5058 1.9945 1.0930 Frc consts -- 0.3559 0.4091 0.2529 IR Inten -- 0.6435 0.0111 1.6366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.14 0.10 0.11 0.11 0.02 0.00 0.01 2 6 0.14 0.00 -0.14 -0.10 0.11 -0.11 0.02 0.00 0.01 3 1 -0.40 -0.04 0.34 0.21 0.01 0.10 0.04 0.01 0.00 4 1 0.40 -0.04 -0.34 -0.21 0.02 -0.10 0.04 -0.01 0.00 5 6 0.09 0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 6 1 0.08 0.06 -0.07 -0.03 -0.01 0.02 -0.45 -0.06 0.25 7 1 0.03 0.00 -0.06 0.03 0.00 0.00 0.47 0.06 -0.07 8 6 -0.09 0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 9 1 -0.08 0.06 0.07 0.03 -0.01 -0.02 -0.45 0.06 0.25 10 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 -0.06 -0.07 11 6 -0.08 -0.02 0.09 -0.03 -0.07 -0.06 0.00 0.00 0.02 12 1 -0.31 -0.09 0.14 -0.07 -0.48 -0.21 0.02 -0.03 0.00 13 1 0.06 -0.03 0.09 0.13 -0.04 0.33 -0.02 0.01 0.06 14 6 0.08 -0.02 -0.09 0.03 -0.07 0.06 0.00 0.00 0.02 15 1 0.31 -0.09 -0.14 0.07 -0.48 0.21 0.02 0.03 0.00 16 1 -0.06 -0.03 -0.09 -0.13 -0.04 -0.33 -0.02 -0.01 0.06 10 11 12 A A A Frequencies -- 695.9863 782.3051 814.9476 Red. masses -- 1.2105 1.5038 1.1189 Frc consts -- 0.3455 0.5422 0.4378 IR Inten -- 24.0373 0.4992 0.1781 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.04 -0.12 -0.03 0.06 0.02 -0.03 0.01 2 6 0.07 0.00 -0.04 0.12 -0.03 -0.06 0.02 0.03 0.01 3 1 -0.37 -0.05 0.29 0.12 0.02 -0.14 0.03 -0.02 0.00 4 1 -0.37 0.05 0.29 -0.12 0.02 0.14 0.03 0.02 0.00 5 6 -0.02 0.00 0.02 -0.04 -0.01 0.01 -0.02 -0.04 0.02 6 1 0.02 -0.01 0.00 -0.10 -0.01 0.05 -0.33 0.13 0.09 7 1 -0.02 0.00 0.01 -0.02 0.01 0.03 -0.34 -0.05 0.06 8 6 -0.02 0.00 0.02 0.04 -0.01 -0.01 -0.02 0.04 0.02 9 1 0.02 0.01 0.00 0.10 -0.01 -0.05 -0.33 -0.13 0.09 10 1 -0.02 0.00 0.01 0.02 0.01 -0.03 -0.34 0.05 0.06 11 6 0.00 0.04 -0.01 0.01 0.04 -0.02 0.00 -0.01 -0.03 12 1 0.19 -0.11 -0.14 0.30 -0.13 -0.18 0.31 -0.15 -0.19 13 1 -0.32 0.09 0.28 -0.43 0.10 0.31 0.28 -0.03 -0.06 14 6 0.00 -0.04 -0.01 -0.01 0.04 0.02 0.00 0.01 -0.03 15 1 0.19 0.11 -0.14 -0.30 -0.13 0.18 0.31 0.15 -0.19 16 1 -0.32 -0.09 0.28 0.43 0.10 -0.31 0.28 0.03 -0.06 13 14 15 A A A Frequencies -- 856.5847 911.2819 949.9863 Red. masses -- 1.0294 1.1525 1.3726 Frc consts -- 0.4450 0.5639 0.7298 IR Inten -- 0.2568 14.1509 17.3432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.06 -0.06 0.03 2 6 0.00 0.01 0.00 -0.02 0.00 0.01 -0.06 0.06 0.03 3 1 0.00 -0.01 0.00 -0.03 -0.03 0.05 0.23 0.10 -0.27 4 1 0.00 0.01 0.00 0.03 -0.03 -0.05 0.23 -0.10 -0.27 5 6 -0.01 -0.01 -0.03 -0.07 0.01 0.02 -0.02 0.01 0.01 6 1 0.13 -0.43 0.18 0.35 -0.11 -0.14 0.14 -0.04 -0.05 7 1 -0.08 0.43 0.24 0.35 -0.12 -0.11 0.10 -0.04 -0.03 8 6 -0.01 0.01 -0.03 0.07 0.01 -0.02 -0.02 -0.01 0.01 9 1 0.13 0.43 0.18 -0.35 -0.11 0.14 0.14 0.04 -0.05 10 1 -0.08 -0.43 0.24 -0.35 -0.12 0.11 0.10 0.04 -0.03 11 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 0.09 -0.03 12 1 0.07 -0.02 -0.04 -0.26 0.05 0.12 0.04 -0.28 -0.18 13 1 0.08 -0.01 -0.03 -0.27 0.04 0.16 0.07 0.13 0.42 14 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 -0.09 -0.03 15 1 0.07 0.02 -0.04 0.26 0.05 -0.12 0.04 0.28 -0.18 16 1 0.08 0.01 -0.03 0.27 0.04 -0.16 0.07 -0.13 0.42 16 17 18 A A A Frequencies -- 971.3364 984.0151 994.3611 Red. masses -- 1.2903 1.3082 1.1404 Frc consts -- 0.7173 0.7463 0.6643 IR Inten -- 0.1086 2.7784 1.9456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.06 0.04 0.01 -0.05 0.00 -0.01 -0.01 2 6 0.00 0.05 -0.06 -0.04 0.01 0.05 0.00 -0.01 0.01 3 1 -0.30 -0.07 0.16 -0.26 -0.04 0.19 -0.11 0.01 0.06 4 1 -0.30 0.07 0.16 0.26 -0.04 -0.19 0.11 0.01 -0.06 5 6 0.00 0.00 -0.01 0.05 -0.02 -0.04 -0.05 0.01 -0.04 6 1 0.06 -0.01 -0.03 -0.39 0.06 0.17 -0.27 -0.06 0.15 7 1 0.11 -0.04 -0.05 -0.04 0.07 0.03 0.54 -0.01 -0.12 8 6 0.00 0.00 -0.01 -0.05 -0.02 0.04 0.05 0.01 0.04 9 1 0.06 0.01 -0.03 0.39 0.06 -0.17 0.27 -0.06 -0.15 10 1 0.11 0.04 -0.05 0.04 0.07 -0.03 -0.54 -0.01 0.12 11 6 -0.01 0.07 0.05 0.06 0.00 -0.04 -0.04 0.01 0.02 12 1 -0.19 -0.07 0.07 -0.20 0.02 0.07 0.19 -0.05 -0.08 13 1 0.55 0.03 -0.01 -0.32 0.04 0.19 0.15 -0.01 -0.06 14 6 -0.01 -0.07 0.05 -0.06 0.00 0.04 0.04 0.01 -0.02 15 1 -0.19 0.07 0.07 0.20 0.02 -0.07 -0.19 -0.05 0.08 16 1 0.55 -0.03 -0.01 0.32 0.04 -0.19 -0.15 -0.01 0.06 19 20 21 A A A Frequencies -- 1012.2409 1016.8726 1110.0354 Red. masses -- 1.1872 1.1259 1.6472 Frc consts -- 0.7167 0.6860 1.1959 IR Inten -- 27.6019 5.1387 1.5839 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.04 -0.01 -0.04 0.08 0.10 0.07 2 6 0.01 -0.01 -0.01 -0.04 -0.01 0.04 0.08 -0.10 0.07 3 1 0.08 -0.06 -0.01 -0.39 -0.08 0.30 -0.16 0.55 -0.04 4 1 0.08 0.06 -0.01 0.39 -0.08 -0.30 -0.16 -0.55 -0.04 5 6 -0.05 0.00 0.02 -0.02 0.00 0.03 -0.01 -0.01 0.00 6 1 0.28 -0.09 -0.11 0.22 -0.02 -0.10 0.07 -0.03 -0.03 7 1 0.30 -0.13 -0.09 -0.13 -0.02 0.03 0.05 -0.03 -0.02 8 6 -0.05 0.00 0.02 0.02 0.00 -0.03 -0.01 0.01 0.00 9 1 0.28 0.09 -0.11 -0.22 -0.02 0.10 0.07 0.03 -0.03 10 1 0.30 0.13 -0.09 0.13 -0.02 -0.03 0.05 0.03 -0.02 11 6 -0.06 -0.02 0.03 -0.02 0.02 0.00 -0.07 -0.03 -0.05 12 1 0.45 0.01 -0.14 0.34 -0.11 -0.18 -0.19 -0.25 -0.10 13 1 0.08 -0.06 -0.19 0.00 0.03 0.08 0.15 -0.05 -0.02 14 6 -0.06 0.02 0.03 0.02 0.02 0.00 -0.07 0.03 -0.05 15 1 0.45 -0.01 -0.14 -0.34 -0.11 0.18 -0.19 0.25 -0.10 16 1 0.08 0.06 -0.19 0.00 0.03 -0.08 0.15 0.05 -0.01 22 23 24 A A A Frequencies -- 1114.4063 1255.9515 1260.3044 Red. masses -- 1.5289 1.4096 1.7983 Frc consts -- 1.1187 1.3101 1.6829 IR Inten -- 0.4879 0.0463 0.1206 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.05 -0.01 0.00 -0.02 -0.04 0.04 -0.04 2 6 -0.02 0.08 -0.05 0.01 0.00 0.02 -0.04 -0.04 -0.04 3 1 -0.13 0.32 -0.01 -0.06 0.10 -0.06 -0.09 0.26 -0.15 4 1 0.13 0.32 0.01 0.06 0.10 0.06 -0.09 -0.26 -0.15 5 6 0.00 0.00 0.00 0.04 0.00 0.12 0.02 0.17 0.00 6 1 0.01 -0.01 0.00 -0.14 0.45 -0.08 -0.07 0.36 -0.06 7 1 0.01 0.00 0.00 0.09 -0.44 -0.15 0.00 0.37 0.10 8 6 0.00 0.00 0.00 -0.04 0.00 -0.12 0.02 -0.17 0.00 9 1 -0.01 -0.01 0.00 0.14 0.45 0.08 -0.07 -0.36 -0.06 10 1 -0.01 0.00 0.00 -0.09 -0.44 0.15 0.00 -0.37 0.10 11 6 -0.03 -0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 0.05 12 1 0.23 0.21 0.03 -0.04 -0.07 -0.04 0.27 0.08 -0.01 13 1 -0.38 -0.13 -0.31 0.01 0.00 -0.01 0.07 0.02 0.02 14 6 0.03 -0.12 0.00 0.02 0.00 0.02 0.00 -0.02 0.05 15 1 -0.23 0.21 -0.03 0.04 -0.07 0.04 0.27 -0.08 -0.01 16 1 0.38 -0.13 0.31 -0.01 0.00 0.01 0.07 -0.02 0.02 25 26 27 A A A Frequencies -- 1280.9982 1326.6231 1454.2488 Red. masses -- 1.4688 1.5003 1.2165 Frc consts -- 1.4201 1.5557 1.5158 IR Inten -- 0.2662 1.5366 0.8158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.08 -0.05 0.01 -0.06 0.05 -0.06 0.05 2 6 0.05 -0.02 0.08 -0.05 -0.01 -0.06 -0.05 -0.06 -0.05 3 1 -0.23 0.42 -0.24 -0.21 0.41 -0.22 -0.11 0.34 -0.09 4 1 0.23 0.42 0.24 -0.21 -0.41 -0.22 0.11 0.34 0.09 5 6 -0.01 0.00 -0.03 0.01 -0.09 0.00 0.00 0.00 0.00 6 1 0.08 -0.13 0.00 -0.05 -0.20 0.09 -0.01 0.00 0.00 7 1 -0.02 0.10 0.03 -0.08 -0.21 -0.05 -0.01 -0.01 0.00 8 6 0.01 0.00 0.03 0.01 0.09 0.00 0.00 0.00 0.00 9 1 -0.08 -0.13 0.00 -0.05 0.20 0.09 0.01 0.00 0.00 10 1 0.02 0.10 -0.03 -0.08 0.21 -0.05 0.01 -0.01 0.00 11 6 -0.06 0.00 -0.09 0.06 0.00 0.06 -0.01 0.00 -0.02 12 1 -0.25 -0.27 -0.14 0.19 0.23 0.11 0.10 0.36 0.10 13 1 0.05 -0.01 -0.04 -0.03 0.02 0.08 0.20 0.05 0.40 14 6 0.06 0.00 0.09 0.06 0.00 0.06 0.01 0.00 0.02 15 1 0.25 -0.27 0.14 0.19 -0.23 0.11 -0.10 0.36 -0.10 16 1 -0.05 -0.01 0.04 -0.03 -0.02 0.08 -0.20 0.05 -0.40 28 29 30 A A A Frequencies -- 1492.8238 1513.9510 1567.6673 Red. masses -- 1.1082 1.6246 1.4396 Frc consts -- 1.4551 2.1939 2.0845 IR Inten -- 1.1846 6.8899 2.5898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.16 -0.01 -0.02 0.05 -0.02 2 6 0.00 0.00 0.00 -0.02 -0.16 -0.01 -0.02 -0.05 -0.02 3 1 0.00 0.01 0.00 0.15 -0.22 0.13 0.04 -0.06 0.01 4 1 0.00 0.01 0.00 0.15 0.22 0.13 0.04 0.06 0.01 5 6 -0.01 -0.07 0.00 0.02 0.01 0.00 0.02 0.10 -0.01 6 1 0.02 0.38 -0.31 -0.02 -0.10 0.09 -0.03 -0.27 0.27 7 1 0.19 0.40 0.24 -0.08 -0.10 -0.06 -0.18 -0.27 -0.20 8 6 0.01 -0.07 0.00 0.02 -0.01 0.00 0.02 -0.10 -0.01 9 1 -0.02 0.38 0.31 -0.02 0.10 0.09 -0.03 0.27 0.27 10 1 -0.19 0.40 -0.24 -0.08 0.10 -0.06 -0.18 0.27 -0.20 11 6 0.00 0.00 0.00 -0.03 0.01 -0.04 0.03 0.05 0.05 12 1 -0.01 0.00 0.00 0.08 0.30 0.05 -0.03 -0.32 -0.08 13 1 0.00 0.00 0.00 0.27 0.05 0.41 -0.09 0.02 -0.25 14 6 0.00 0.00 0.00 -0.03 -0.01 -0.04 0.03 -0.05 0.05 15 1 0.01 0.00 0.00 0.08 -0.30 0.05 -0.03 0.32 -0.08 16 1 0.00 0.00 0.00 0.27 -0.05 0.41 -0.09 -0.02 -0.25 31 32 33 A A A Frequencies -- 1612.9340 1616.7413 3152.3978 Red. masses -- 2.4755 2.3696 1.0816 Frc consts -- 3.7944 3.6492 6.3327 IR Inten -- 1.3013 0.6292 4.0078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.16 -0.04 -0.11 0.10 -0.11 -0.03 -0.03 -0.04 2 6 -0.06 -0.16 -0.04 0.11 0.10 0.11 0.03 -0.03 0.04 3 1 0.10 -0.14 0.05 0.09 -0.37 0.04 0.34 0.31 0.49 4 1 0.10 0.14 0.05 -0.09 -0.37 -0.04 -0.34 0.31 -0.49 5 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 0.22 -0.24 0.01 0.00 -0.01 0.02 0.02 0.03 7 1 0.12 0.22 0.21 0.01 0.00 0.00 0.00 0.01 -0.02 8 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 -0.22 -0.24 -0.01 0.00 0.01 -0.02 0.02 -0.03 10 1 0.12 -0.22 0.21 -0.01 0.00 0.00 0.00 0.01 0.02 11 6 0.06 0.08 0.06 -0.10 -0.10 -0.10 0.00 0.01 0.00 12 1 -0.06 -0.35 -0.07 0.06 0.38 0.03 -0.02 0.03 -0.06 13 1 -0.07 0.06 -0.21 0.16 -0.08 0.33 -0.01 -0.20 0.02 14 6 0.06 -0.08 0.06 0.10 -0.10 0.10 0.00 0.01 0.00 15 1 -0.06 0.35 -0.07 -0.06 0.38 -0.03 0.02 0.03 0.06 16 1 -0.07 -0.06 -0.21 -0.16 -0.08 -0.33 0.01 -0.20 -0.02 34 35 36 A A A Frequencies -- 3161.9165 3162.7936 3170.0638 Red. masses -- 1.0534 1.0647 1.0617 Frc consts -- 6.2048 6.2753 6.2862 IR Inten -- 3.0019 23.4086 26.8884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 2 6 0.01 0.00 0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.01 3 1 0.05 0.05 0.07 0.19 0.18 0.28 -0.08 -0.07 -0.12 4 1 -0.05 0.05 -0.07 0.19 -0.18 0.28 0.08 -0.07 0.12 5 6 0.02 0.04 0.01 0.00 0.01 0.00 0.01 0.01 0.00 6 1 -0.24 -0.26 -0.41 -0.03 -0.04 -0.06 -0.08 -0.09 -0.13 7 1 0.05 -0.19 0.34 0.01 -0.03 0.05 0.02 -0.07 0.12 8 6 -0.02 0.04 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 9 1 0.24 -0.26 0.41 -0.03 0.04 -0.06 0.08 -0.09 0.14 10 1 -0.05 -0.19 -0.34 0.01 0.03 0.05 -0.02 -0.07 -0.12 11 6 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 0.02 0.03 0.03 12 1 0.04 -0.05 0.13 0.10 -0.12 0.29 -0.12 0.15 -0.35 13 1 0.01 0.15 -0.02 0.02 0.48 -0.06 -0.02 -0.51 0.06 14 6 0.01 -0.01 0.01 -0.01 0.03 -0.02 -0.02 0.03 -0.03 15 1 -0.04 -0.05 -0.13 0.10 0.12 0.29 0.12 0.15 0.35 16 1 -0.01 0.15 0.02 0.02 -0.48 -0.06 0.02 -0.51 -0.06 37 38 39 A A A Frequencies -- 3174.0772 3177.0933 3238.6166 Red. masses -- 1.0664 1.0830 1.1144 Frc consts -- 6.3302 6.4408 6.8868 IR Inten -- 10.4241 7.5599 1.0475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 2 6 -0.01 0.01 -0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 3 1 0.09 0.09 0.14 0.28 0.26 0.40 0.01 0.01 0.02 4 1 0.09 -0.09 0.14 0.28 -0.26 0.40 -0.01 0.01 -0.02 5 6 -0.02 -0.05 0.00 0.00 0.01 0.00 -0.02 0.01 -0.06 6 1 0.24 0.26 0.40 -0.06 -0.07 -0.10 0.17 0.19 0.27 7 1 -0.05 0.20 -0.36 0.01 -0.05 0.10 0.06 -0.27 0.46 8 6 -0.02 0.05 0.00 0.00 -0.01 0.00 0.02 0.01 0.06 9 1 0.24 -0.26 0.40 -0.06 0.07 -0.10 -0.17 0.19 -0.27 10 1 -0.05 -0.20 -0.36 0.01 0.05 0.10 -0.06 -0.27 -0.46 11 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.02 0.02 12 1 -0.01 0.02 -0.04 -0.09 0.11 -0.26 -0.06 0.07 -0.17 13 1 0.00 0.01 0.00 -0.02 -0.28 0.03 0.01 0.16 -0.01 14 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 -0.02 -0.02 15 1 -0.01 -0.02 -0.04 -0.09 -0.11 -0.26 0.06 0.07 0.17 16 1 0.00 -0.01 0.00 -0.01 0.28 0.03 -0.01 0.16 0.01 40 41 42 A A A Frequencies -- 3244.4163 3246.7814 3262.9104 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9111 6.9191 7.0054 IR Inten -- 8.1462 15.9367 22.3075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 -0.04 -0.06 -0.03 -0.03 -0.05 0.00 0.00 -0.01 4 1 -0.04 0.04 -0.06 0.03 -0.03 0.05 0.00 0.00 -0.01 5 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.02 -0.01 0.07 6 1 0.02 0.02 0.02 0.07 0.08 0.12 -0.19 -0.22 -0.31 7 1 0.01 -0.04 0.07 0.02 -0.10 0.17 -0.06 0.28 -0.48 8 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.02 0.01 0.07 9 1 0.02 -0.02 0.02 -0.07 0.08 -0.12 -0.19 0.22 -0.31 10 1 0.01 0.04 0.07 -0.02 -0.10 -0.17 -0.06 -0.28 -0.48 11 6 0.01 -0.05 0.04 -0.01 0.05 -0.04 0.00 -0.01 0.01 12 1 -0.17 0.19 -0.49 0.16 -0.18 0.47 -0.02 0.02 -0.06 13 1 0.03 0.43 -0.04 -0.02 -0.38 0.03 0.00 0.05 0.00 14 6 0.01 0.05 0.04 0.01 0.05 0.04 0.00 0.01 0.01 15 1 -0.17 -0.19 -0.48 -0.17 -0.18 -0.47 -0.02 -0.02 -0.06 16 1 0.03 -0.42 -0.04 0.02 -0.38 -0.03 0.00 -0.05 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 415.79540 521.87083 800.11313 X 0.99977 0.00001 0.02153 Y -0.00001 1.00000 0.00000 Z -0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20831 0.16597 0.10825 Rotational constants (GHZ): 4.34045 3.45821 2.25561 1 imaginary frequencies ignored. Zero-point vibrational energy 369030.9 (Joules/Mol) 88.20050 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.90 289.93 408.40 539.57 582.94 (Kelvin) 706.45 848.94 901.71 1001.37 1125.56 1172.53 1232.43 1311.13 1366.82 1397.53 1415.78 1430.66 1456.39 1463.05 1597.09 1603.38 1807.03 1813.29 1843.07 1908.71 2092.34 2147.84 2178.24 2255.52 2320.65 2326.13 4535.59 4549.29 4550.55 4561.01 4566.78 4571.12 4659.64 4667.99 4671.39 4694.59 Zero-point correction= 0.140556 (Hartree/Particle) Thermal correction to Energy= 0.146978 Thermal correction to Enthalpy= 0.147922 Thermal correction to Gibbs Free Energy= 0.110983 Sum of electronic and zero-point Energies= -234.403329 Sum of electronic and thermal Energies= -234.396907 Sum of electronic and thermal Enthalpies= -234.395963 Sum of electronic and thermal Free Energies= -234.432902 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.230 24.806 77.745 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.453 18.844 11.962 Vibration 1 0.614 1.917 2.857 Vibration 2 0.638 1.838 2.119 Vibration 3 0.682 1.704 1.510 Vibration 4 0.746 1.523 1.059 Vibration 5 0.770 1.459 0.944 Vibration 6 0.847 1.270 0.681 Vibration 7 0.947 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.893946D-51 -51.048689 -117.543949 Total V=0 0.400543D+14 13.602649 31.321256 Vib (Bot) 0.205055D-63 -63.688129 -146.647337 Vib (Bot) 1 0.149494D+01 0.174623 0.402085 Vib (Bot) 2 0.988924D+00 -0.004837 -0.011138 Vib (Bot) 3 0.675952D+00 -0.170084 -0.391633 Vib (Bot) 4 0.483791D+00 -0.315342 -0.726101 Vib (Bot) 5 0.438241D+00 -0.358287 -0.824987 Vib (Bot) 6 0.337385D+00 -0.471874 -1.086531 Vib (Bot) 7 0.255655D+00 -0.592345 -1.363926 Vib (V=0) 0.918772D+01 0.963208 2.217868 Vib (V=0) 1 0.207634D+01 0.317298 0.730606 Vib (V=0) 2 0.160814D+01 0.206323 0.475077 Vib (V=0) 3 0.134078D+01 0.127358 0.293252 Vib (V=0) 4 0.119574D+01 0.077637 0.178765 Vib (V=0) 5 0.116487D+01 0.066278 0.152611 Vib (V=0) 6 0.110318D+01 0.042647 0.098199 Vib (V=0) 7 0.106157D+01 0.025948 0.059748 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149157D+06 5.173643 11.912754 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001901 -0.000001286 -0.000000728 2 6 0.000002441 0.000002407 0.000000235 3 1 -0.000000404 0.000000774 -0.000000132 4 1 -0.000000115 -0.000000624 -0.000000827 5 6 0.000000785 -0.000002262 0.000000405 6 1 0.000000233 0.000000198 -0.000000223 7 1 -0.000000451 -0.000000904 0.000000531 8 6 -0.000001225 0.000001537 -0.000002160 9 1 -0.000000146 -0.000000313 0.000000760 10 1 -0.000000236 0.000001084 0.000000627 11 6 -0.000002151 0.000000835 0.000000200 12 1 -0.000000811 -0.000000311 0.000000966 13 1 0.000000350 0.000000364 -0.000000466 14 6 -0.000000065 -0.000000798 0.000000992 15 1 -0.000000570 -0.000000726 0.000000663 16 1 0.000000463 0.000000027 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002441 RMS 0.000001011 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002040 RMS 0.000000663 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 --- -0.03372 0.00166 0.00690 0.01125 0.01502 Eigenvalues --- 0.01731 0.01976 0.02215 0.02530 0.02573 Eigenvalues --- 0.02961 0.02975 0.03369 0.04371 0.04905 Eigenvalues --- 0.04978 0.05162 0.05471 0.05596 0.05757 Eigenvalues --- 0.06091 0.06513 0.07463 0.09212 0.12102 Eigenvalues --- 0.12615 0.14102 0.16768 0.35287 0.35379 Eigenvalues --- 0.35939 0.35969 0.35998 0.36021 0.36191 Eigenvalues --- 0.36643 0.36675 0.36725 0.37554 0.46063 Eigenvalues --- 0.46278 0.50299 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 D12 1 -0.58160 -0.58158 -0.18738 0.18738 0.17757 D6 D15 D9 A22 A28 1 -0.17757 0.15020 -0.15020 0.11877 0.11877 Angle between quadratic step and forces= 66.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65926 0.00000 0.00000 0.00000 0.00000 2.65926 R2 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R3 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R4 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R5 2.61363 0.00000 0.00000 -0.00001 -0.00001 2.61363 R6 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R7 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R8 2.61929 0.00000 0.00000 0.00000 0.00000 2.61928 R9 4.29363 0.00000 0.00000 0.00005 0.00005 4.29368 R10 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R11 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R12 4.29374 0.00000 0.00000 -0.00006 -0.00006 4.29368 R13 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R14 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R15 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R16 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 A1 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 A2 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A3 2.07110 0.00000 0.00000 0.00001 0.00001 2.07111 A4 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 A5 2.12980 0.00000 0.00000 0.00001 0.00001 2.12981 A6 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 A7 2.00995 0.00000 0.00000 0.00001 0.00001 2.00996 A8 2.09392 0.00000 0.00000 0.00001 0.00001 2.09393 A9 1.58446 0.00000 0.00000 -0.00001 -0.00001 1.58446 A10 2.09535 0.00000 0.00000 -0.00001 -0.00001 2.09534 A11 1.59399 0.00000 0.00000 -0.00001 -0.00001 1.59398 A12 1.90444 0.00000 0.00000 0.00000 0.00000 1.90444 A13 2.09393 0.00000 0.00000 0.00001 0.00001 2.09393 A14 2.09536 0.00000 0.00000 -0.00002 -0.00002 2.09534 A15 1.90442 0.00000 0.00000 0.00002 0.00002 1.90444 A16 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 A17 1.58445 0.00000 0.00000 0.00000 0.00000 1.58446 A18 1.59396 0.00000 0.00000 0.00002 0.00002 1.59399 A19 1.78473 0.00000 0.00000 -0.00001 -0.00001 1.78472 A20 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10576 A21 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A22 1.47743 0.00000 0.00000 -0.00002 -0.00002 1.47740 A23 1.82346 0.00000 0.00000 0.00002 0.00002 1.82348 A24 1.99834 0.00000 0.00000 0.00000 0.00000 1.99834 A25 1.78471 0.00000 0.00000 0.00001 0.00001 1.78472 A26 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10576 A27 2.09501 0.00000 0.00000 0.00001 0.00001 2.09501 A28 1.47739 0.00000 0.00000 0.00001 0.00001 1.47740 A29 1.82347 0.00000 0.00000 0.00001 0.00001 1.82348 A30 1.99835 0.00000 0.00000 -0.00001 -0.00001 1.99834 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 2.90362 0.00000 0.00000 0.00000 0.00000 2.90362 D3 -2.90361 0.00000 0.00000 -0.00001 -0.00001 -2.90362 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 1.01078 0.00000 0.00000 0.00000 0.00000 1.01078 D6 -0.57781 0.00000 0.00000 -0.00002 -0.00002 -0.57783 D7 3.01624 0.00000 0.00000 0.00001 0.00001 3.01625 D8 -1.89114 0.00000 0.00000 0.00001 0.00001 -1.89114 D9 2.80345 0.00000 0.00000 -0.00001 -0.00001 2.80344 D10 0.11432 0.00000 0.00000 0.00002 0.00002 0.11434 D11 -1.01079 0.00000 0.00000 0.00002 0.00002 -1.01078 D12 0.57785 0.00000 0.00000 -0.00002 -0.00002 0.57783 D13 -3.01625 0.00000 0.00000 0.00000 0.00000 -3.01625 D14 1.89110 0.00000 0.00000 0.00004 0.00004 1.89114 D15 -2.80344 0.00000 0.00000 0.00000 0.00000 -2.80344 D16 -0.11436 0.00000 0.00000 0.00002 0.00002 -0.11434 D17 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D18 2.69234 0.00000 0.00000 -0.00001 -0.00001 2.69233 D19 -1.78913 0.00000 0.00000 0.00002 0.00002 -1.78911 D20 -2.69235 0.00000 0.00000 0.00002 0.00002 -2.69233 D21 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D22 1.80175 0.00000 0.00000 0.00000 0.00000 1.80174 D23 1.78908 0.00000 0.00000 0.00003 0.00003 1.78911 D24 -1.80173 0.00000 0.00000 -0.00001 -0.00001 -1.80174 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 2.99721 0.00000 0.00000 -0.00002 -0.00002 2.99719 D27 0.89860 0.00000 0.00000 -0.00001 -0.00001 0.89859 D28 -1.09019 0.00000 0.00000 -0.00001 -0.00001 -1.09019 D29 -1.27550 0.00000 0.00000 -0.00001 -0.00001 -1.27552 D30 2.90907 0.00000 0.00000 0.00000 0.00000 2.90907 D31 0.92028 0.00000 0.00000 0.00000 0.00000 0.92029 D32 0.86364 0.00000 0.00000 -0.00003 -0.00003 0.86361 D33 -1.23497 0.00000 0.00000 -0.00002 -0.00002 -1.23498 D34 3.05943 0.00000 0.00000 -0.00001 -0.00001 3.05942 D35 -0.86361 0.00000 0.00000 0.00000 0.00000 -0.86362 D36 1.23499 0.00000 0.00000 -0.00001 -0.00001 1.23498 D37 -3.05940 0.00000 0.00000 -0.00002 -0.00002 -3.05942 D38 -2.99718 0.00000 0.00000 -0.00002 -0.00002 -2.99719 D39 -0.89857 0.00000 0.00000 -0.00002 -0.00002 -0.89859 D40 1.09022 0.00000 0.00000 -0.00003 -0.00003 1.09019 D41 1.27553 0.00000 0.00000 -0.00001 -0.00001 1.27552 D42 -2.90905 0.00000 0.00000 -0.00002 -0.00002 -2.90907 D43 -0.92026 0.00000 0.00000 -0.00002 -0.00002 -0.92029 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000049 0.000060 YES RMS Displacement 0.000015 0.000040 YES Predicted change in Energy=-1.909918D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4072 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3831 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3831 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0863 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0842 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3861 -DE/DX = 0.0 ! ! R9 R(5,11) 2.2721 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0863 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0842 -DE/DX = 0.0 ! ! R12 R(8,14) 2.2721 -DE/DX = 0.0 ! ! R13 R(11,12) 1.084 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0873 -DE/DX = 0.0 ! ! R15 R(14,15) 1.084 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9179 -DE/DX = 0.0 ! ! A2 A(2,1,14) 122.0289 -DE/DX = 0.0 ! ! A3 A(3,1,14) 118.6655 -DE/DX = 0.0 ! ! A4 A(1,2,4) 117.9178 -DE/DX = 0.0 ! ! A5 A(1,2,11) 122.0284 -DE/DX = 0.0 ! ! A6 A(4,2,11) 118.6656 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.1616 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.973 -DE/DX = 0.0 ! ! A9 A(6,5,11) 90.783 -DE/DX = 0.0 ! ! A10 A(7,5,8) 120.0546 -DE/DX = 0.0 ! ! A11 A(7,5,11) 91.3291 -DE/DX = 0.0 ! ! A12 A(8,5,11) 109.1166 -DE/DX = 0.0 ! ! A13 A(5,8,9) 119.9731 -DE/DX = 0.0 ! ! A14 A(5,8,10) 120.0553 -DE/DX = 0.0 ! ! A15 A(5,8,14) 109.1155 -DE/DX = 0.0 ! ! A16 A(9,8,10) 115.1622 -DE/DX = 0.0 ! ! A17 A(9,8,14) 90.7824 -DE/DX = 0.0 ! ! A18 A(10,8,14) 91.3274 -DE/DX = 0.0 ! ! A19 A(2,11,5) 102.2575 -DE/DX = 0.0 ! ! A20 A(2,11,12) 120.6515 -DE/DX = 0.0 ! ! A21 A(2,11,13) 120.0348 -DE/DX = 0.0 ! ! A22 A(5,11,12) 84.6503 -DE/DX = 0.0 ! ! A23 A(5,11,13) 104.4765 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.4963 -DE/DX = 0.0 ! ! A25 A(1,14,8) 102.2565 -DE/DX = 0.0 ! ! A26 A(1,14,15) 120.6517 -DE/DX = 0.0 ! ! A27 A(1,14,16) 120.0351 -DE/DX = 0.0 ! ! A28 A(8,14,15) 84.6482 -DE/DX = 0.0 ! ! A29 A(8,14,16) 104.4771 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.4968 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0012 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) 166.3652 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) -166.3646 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) -0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,14,8) 57.9134 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) -33.1061 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) 172.8178 -DE/DX = 0.0 ! ! D8 D(3,1,14,8) -108.3545 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) 160.6261 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 6.55 -DE/DX = 0.0 ! ! D11 D(1,2,11,5) -57.9141 -DE/DX = 0.0 ! ! D12 D(1,2,11,12) 33.1084 -DE/DX = 0.0 ! ! D13 D(1,2,11,13) -172.8183 -DE/DX = 0.0 ! ! D14 D(4,2,11,5) 108.3519 -DE/DX = 0.0 ! ! D15 D(4,2,11,12) -160.6255 -DE/DX = 0.0 ! ! D16 D(4,2,11,13) -6.5523 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) -0.0022 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 154.2597 -DE/DX = 0.0 ! ! D19 D(6,5,8,14) -102.5097 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -154.2601 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) 0.0018 -DE/DX = 0.0 ! ! D22 D(7,5,8,14) 103.2324 -DE/DX = 0.0 ! ! D23 D(11,5,8,9) 102.5066 -DE/DX = 0.0 ! ! D24 D(11,5,8,10) -103.2315 -DE/DX = 0.0 ! ! D25 D(11,5,8,14) -0.0008 -DE/DX = 0.0 ! ! D26 D(6,5,11,2) 171.7277 -DE/DX = 0.0 ! ! D27 D(6,5,11,12) 51.4862 -DE/DX = 0.0 ! ! D28 D(6,5,11,13) -62.463 -DE/DX = 0.0 ! ! D29 D(7,5,11,2) -73.0809 -DE/DX = 0.0 ! ! D30 D(7,5,11,12) 166.6776 -DE/DX = 0.0 ! ! D31 D(7,5,11,13) 52.7284 -DE/DX = 0.0 ! ! D32 D(8,5,11,2) 49.483 -DE/DX = 0.0 ! ! D33 D(8,5,11,12) -70.7585 -DE/DX = 0.0 ! ! D34 D(8,5,11,13) 175.2923 -DE/DX = 0.0 ! ! D35 D(5,8,14,1) -49.4813 -DE/DX = 0.0 ! ! D36 D(5,8,14,15) 70.7599 -DE/DX = 0.0 ! ! D37 D(5,8,14,16) -175.2908 -DE/DX = 0.0 ! ! D38 D(9,8,14,1) -171.7256 -DE/DX = 0.0 ! ! D39 D(9,8,14,15) -51.4844 -DE/DX = 0.0 ! ! D40 D(9,8,14,16) 62.4649 -DE/DX = 0.0 ! ! D41 D(10,8,14,1) 73.0823 -DE/DX = 0.0 ! ! D42 D(10,8,14,15) -166.6764 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 16:46:21 2014.