Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87440/Gau-11256.inp" -scrdir="/home/scan-user-1/run/87440/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11257. 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 5-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6459942.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,tight,ts,noeigen) freq hf/6-31g(d) geom=connectivity int =ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=2,75=-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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1,75=-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=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -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-07 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 1 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= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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=19588471. 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(RHF) = -232.650244488 A.U. after 19 cycles NFock= 19 Conv=0.77D-09 -V/T= 2.0061 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=19556281. 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= 5.24D-02 9.25D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.03D-03 1.99D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.09D-05 1.76D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.69D-07 1.39D-04. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.93D-09 9.43D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-11 5.49D-07. 38 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.05D-14 3.36D-08. 2 vectors produced by pass 7 Test12= 3.92D-15 1.96D-09 XBig12= 3.17D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 310 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 -- -11.27151 -11.27010 -11.26127 -11.25927 -11.25213 Alpha occ. eigenvalues -- -11.25082 -1.05163 -0.99244 -0.93426 -0.84626 Alpha occ. eigenvalues -- -0.78617 -0.70479 -0.63958 -0.60525 -0.54905 Alpha occ. eigenvalues -- -0.53828 -0.52882 -0.49072 -0.48874 -0.45793 Alpha occ. eigenvalues -- -0.43270 -0.30564 -0.29368 Alpha virt. eigenvalues -- 0.04892 0.08569 0.20845 0.23665 0.25910 Alpha virt. eigenvalues -- 0.26736 0.27186 0.30229 0.32355 0.34593 Alpha virt. eigenvalues -- 0.35506 0.37858 0.38831 0.40680 0.43174 Alpha virt. eigenvalues -- 0.47079 0.51391 0.66843 0.68161 0.77092 Alpha virt. eigenvalues -- 0.77234 0.78279 0.82037 0.85653 0.86883 Alpha virt. eigenvalues -- 0.87863 0.89550 0.90683 0.91647 0.93065 Alpha virt. eigenvalues -- 0.98668 0.99081 1.03204 1.06617 1.08554 Alpha virt. eigenvalues -- 1.10570 1.12303 1.14585 1.15512 1.17076 Alpha virt. eigenvalues -- 1.18235 1.18629 1.20436 1.22271 1.26226 Alpha virt. eigenvalues -- 1.27116 1.29840 1.37993 1.47107 1.57156 Alpha virt. eigenvalues -- 1.69331 1.70442 1.76855 1.78895 1.92331 Alpha virt. eigenvalues -- 1.95473 1.96393 2.09462 2.10845 2.11784 Alpha virt. eigenvalues -- 2.24794 2.27288 2.27832 2.31795 2.35529 Alpha virt. eigenvalues -- 2.38806 2.39422 2.42389 2.42728 2.48205 Alpha virt. eigenvalues -- 2.51080 2.57794 2.62517 2.71494 2.72013 Alpha virt. eigenvalues -- 2.72733 2.75876 2.90237 2.94416 2.96419 Alpha virt. eigenvalues -- 3.11659 4.45610 4.51914 4.64684 4.73134 Alpha virt. eigenvalues -- 4.79957 4.98382 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.115036 0.426779 0.385629 -0.049320 -0.010347 0.000088 2 C 0.426779 5.109925 -0.049514 0.385357 -0.002353 -0.000060 3 H 0.385629 -0.049514 0.527560 -0.003387 -0.000149 0.000002 4 H -0.049320 0.385357 -0.003387 0.526947 0.001126 -0.000013 5 C -0.010347 -0.002353 -0.000149 0.001126 5.140702 0.378416 6 H 0.000088 -0.000060 0.000002 -0.000013 0.378416 0.531642 7 H 0.000218 -0.000682 0.000020 0.000026 0.382582 -0.040187 8 C -0.000506 -0.009038 0.000960 -0.000154 0.422951 -0.041402 9 H -0.000032 0.000062 -0.000006 0.000001 -0.041542 -0.005172 10 H -0.000384 0.000171 0.000006 0.000014 -0.041745 0.004283 11 C -0.067995 0.491690 0.003830 -0.045850 0.144623 -0.004478 12 H -0.003622 -0.044389 0.000012 0.003833 -0.004506 -0.000013 13 H 0.005876 -0.040050 -0.000122 -0.004040 -0.012985 0.000312 14 C 0.497723 -0.068613 -0.045779 0.003792 -0.012838 0.000703 15 H -0.045048 -0.003725 0.003854 0.000007 -0.000631 -0.000003 16 H -0.040571 0.005709 -0.004023 -0.000123 0.000241 -0.000009 7 8 9 10 11 12 1 C 0.000218 -0.000506 -0.000032 -0.000384 -0.067995 -0.003622 2 C -0.000682 -0.009038 0.000062 0.000171 0.491690 -0.044389 3 H 0.000020 0.000960 -0.000006 0.000006 0.003830 0.000012 4 H 0.000026 -0.000154 0.000001 0.000014 -0.045850 0.003833 5 C 0.382582 0.422951 -0.041542 -0.041745 0.144623 -0.004506 6 H -0.040187 -0.041402 -0.005172 0.004283 -0.004478 -0.000013 7 H 0.531725 -0.041762 0.004323 -0.006122 -0.006375 0.000091 8 C -0.041762 5.152696 0.378366 0.382081 -0.014299 -0.000539 9 H 0.004323 0.378366 0.531896 -0.041381 0.000611 0.000002 10 H -0.006122 0.382081 -0.041381 0.532203 0.000817 0.000005 11 C -0.006375 -0.014299 0.000611 0.000817 5.143259 0.387320 12 H 0.000091 -0.000539 0.000002 0.000005 0.387320 0.532094 13 H 0.000258 0.000296 -0.000010 -0.000016 0.374682 -0.035886 14 C 0.000901 0.132860 -0.002082 -0.004012 -0.065782 -0.008320 15 H 0.000008 -0.002981 0.000014 0.000043 -0.008103 -0.005554 16 H -0.000015 -0.009708 0.000149 0.000167 0.002064 0.000087 13 14 15 16 1 C 0.005876 0.497723 -0.045048 -0.040571 2 C -0.040050 -0.068613 -0.003725 0.005709 3 H -0.000122 -0.045779 0.003854 -0.004023 4 H -0.004040 0.003792 0.000007 -0.000123 5 C -0.012985 -0.012838 -0.000631 0.000241 6 H 0.000312 0.000703 -0.000003 -0.000009 7 H 0.000258 0.000901 0.000008 -0.000015 8 C 0.000296 0.132860 -0.002981 -0.009708 9 H -0.000010 -0.002082 0.000014 0.000149 10 H -0.000016 -0.004012 0.000043 0.000167 11 C 0.374682 -0.065782 -0.008103 0.002064 12 H -0.035886 -0.008320 -0.005554 0.000087 13 H 0.534077 0.002189 0.000098 -0.000027 14 C 0.002189 5.134708 0.386628 0.375529 15 H 0.000098 0.386628 0.533779 -0.036393 16 H -0.000027 0.375529 -0.036393 0.530320 Mulliken charges: 1 1 C -0.213523 2 C -0.201267 3 H 0.181108 4 H 0.181783 5 C -0.343546 6 H 0.175890 7 H 0.174991 8 C -0.349821 9 H 0.174801 10 H 0.173867 11 C -0.336016 12 H 0.179385 13 H 0.175348 14 C -0.327608 15 H 0.178006 16 H 0.176603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032415 2 C -0.019485 5 C 0.007336 8 C -0.001153 11 C 0.018716 14 C 0.027001 APT charges: 1 1 C -0.166669 2 C -0.169638 3 H 0.329007 4 H 0.328523 5 C -1.119640 6 H 0.613942 7 H 0.542071 8 C -1.127650 9 H 0.627058 10 H 0.551000 11 C -1.137639 12 H 0.410952 13 H 0.529186 14 C -1.165821 15 H 0.410225 16 H 0.545091 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.162338 2 C 0.158886 5 C 0.036374 8 C 0.050409 11 C -0.197502 14 C -0.210505 Electronic spatial extent (au): = 717.0264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6902 Y= -0.1370 Z= 0.3258 Tot= 1.7268 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2003 YY= -40.3764 ZZ= -36.8503 XY= 0.2525 XZ= 0.2907 YZ= -0.0686 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3913 YY= -1.5674 ZZ= 1.9587 XY= 0.2525 XZ= 0.2907 YZ= -0.0686 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.9264 YYY= -0.2912 ZZZ= 1.7275 XYY= -3.2718 XXY= -0.0586 XXZ= 2.3818 XZZ= -0.5778 YZZ= -0.0845 YYZ= 0.7718 XYZ= -0.2142 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -585.1955 YYYY= -313.1582 ZZZZ= -110.0232 XXXY= -1.4646 XXXZ= 6.0287 YYYX= 2.5020 YYYZ= -0.2661 ZZZX= -2.1557 ZZZY= -0.1887 XXYY= -154.4053 XXZZ= -109.9318 YYZZ= -70.9339 XXYZ= 0.3410 YYXZ= 0.0318 ZZXY= 0.2191 N-N= 2.093768682126D+02 E-N=-9.588812124930D+02 KE= 2.312490433892D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 126.848 -3.964 82.778 5.399 -0.230 54.123 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 0.075590129 0.094407660 0.080228857 2 6 0.116986178 -0.026730684 0.080500756 3 1 -0.009971788 -0.007145398 -0.039350151 4 1 -0.012517849 -0.000713176 -0.039509247 5 6 0.042810811 -0.058985515 0.028230495 6 1 -0.029230280 -0.012320050 -0.020622345 7 1 -0.009831057 -0.004610360 -0.036266407 8 6 -0.018626705 0.079629232 0.024950254 9 1 -0.028093855 -0.015727694 -0.022174371 10 1 -0.009486258 -0.007357402 -0.036391986 11 6 -0.092208081 -0.006798466 -0.026729025 12 1 0.019727873 0.004670864 0.009389422 13 1 0.005597167 0.012232160 0.009899996 14 6 -0.082359084 -0.054964523 -0.034299760 15 1 0.018482278 0.009611054 0.009924911 16 1 0.013130522 -0.005197701 0.012218601 ------------------------------------------------------------------- Cartesian Forces: Max 0.116986178 RMS 0.042461940 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082027584 RMS 0.022804403 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 --- -0.13540 -0.01201 0.00206 0.00692 0.01274 Eigenvalues --- 0.01312 0.01446 0.02375 0.02415 0.03029 Eigenvalues --- 0.03611 0.03778 0.03969 0.04227 0.04395 Eigenvalues --- 0.04652 0.05138 0.05596 0.05762 0.06447 Eigenvalues --- 0.07105 0.07864 0.08491 0.08841 0.10095 Eigenvalues --- 0.11272 0.15460 0.16938 0.19301 0.20577 Eigenvalues --- 0.26399 0.30253 0.30703 0.30931 0.31053 Eigenvalues --- 0.31159 0.31396 0.37067 0.40858 0.41290 Eigenvalues --- 0.41369 0.43528 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R5 1 -0.60596 -0.56095 -0.26090 0.24749 0.22919 R3 D18 A23 A29 D20 1 0.22185 -0.08001 0.07916 0.07607 0.07602 RFO step: Lambda0=2.424598714D-07 Lambda=-1.65120298D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.05374550 RMS(Int)= 0.00128499 Iteration 2 RMS(Cart)= 0.00130610 RMS(Int)= 0.00065037 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00065037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87795 -0.04720 0.00000 -0.04169 -0.04129 2.83666 R2 2.11615 -0.02490 0.00000 -0.01665 -0.01665 2.09950 R3 2.91018 -0.08203 0.00000 -0.06931 -0.06978 2.84040 R4 2.11615 -0.02488 0.00000 -0.01717 -0.01717 2.09898 R5 2.91018 -0.07844 0.00000 -0.09822 -0.09745 2.81273 R6 2.11617 -0.02657 0.00000 -0.01822 -0.01822 2.09794 R7 2.11615 -0.02746 0.00000 -0.01833 -0.01833 2.09782 R8 2.87796 -0.05501 0.00000 -0.05877 -0.05914 2.81881 R9 4.53534 -0.03914 0.00000 0.08494 0.08495 4.62029 R10 2.11616 -0.02662 0.00000 -0.01849 -0.01849 2.09767 R11 2.11615 -0.02744 0.00000 -0.01920 -0.01920 2.09695 R12 4.81311 -0.03488 0.00000 -0.19512 -0.19532 4.61779 R13 2.02201 0.00266 0.00000 0.00249 0.00249 2.02450 R14 2.02201 0.00950 0.00000 0.00329 0.00329 2.02530 R15 2.02201 0.00261 0.00000 0.00234 0.00234 2.02435 R16 2.02201 0.00925 0.00000 0.00514 0.00514 2.02715 A1 1.92432 -0.00556 0.00000 0.00115 0.00088 1.92520 A2 1.91767 0.02801 0.00000 0.03157 0.03155 1.94922 A3 1.91068 0.01217 0.00000 0.00966 0.00924 1.91992 A4 1.92433 -0.00480 0.00000 0.00399 0.00272 1.92704 A5 1.91766 0.02887 0.00000 0.02616 0.02746 1.94511 A6 1.91065 0.01098 0.00000 0.02481 0.02387 1.93452 A7 1.87565 0.01052 0.00000 0.01504 0.01447 1.89012 A8 1.92434 0.01260 0.00000 0.02275 0.02243 1.94677 A9 1.94199 -0.01909 0.00000 -0.01409 -0.01326 1.92872 A10 1.92436 0.00043 0.00000 0.01177 0.01169 1.93604 A11 1.95349 -0.01586 0.00000 -0.02279 -0.02331 1.93018 A12 1.84474 0.01151 0.00000 -0.01223 -0.01247 1.83227 A13 1.92436 0.00944 0.00000 0.01186 0.01320 1.93756 A14 1.92433 -0.00160 0.00000 0.00831 0.00861 1.93294 A15 1.72382 0.01560 0.00000 0.04326 0.04324 1.76706 A16 1.87561 0.01290 0.00000 0.02128 0.01973 1.89534 A17 2.02904 -0.01788 0.00000 -0.04494 -0.04626 1.98278 A18 1.98213 -0.01756 0.00000 -0.03584 -0.03587 1.94626 A19 2.09440 -0.05395 0.00000 -0.08041 -0.08022 2.01417 A20 1.91063 0.02683 0.00000 0.03390 0.03174 1.94237 A21 1.91063 0.02556 0.00000 0.04182 0.04118 1.95181 A22 1.85731 -0.00516 0.00000 -0.01510 -0.01518 1.84213 A23 1.77127 0.01041 0.00000 0.01179 0.01268 1.78395 A24 1.91063 -0.00354 0.00000 0.01062 0.00965 1.92029 A25 2.08981 -0.05647 0.00000 -0.03658 -0.03600 2.05381 A26 1.91063 0.02719 0.00000 0.03109 0.03011 1.94074 A27 1.91063 0.02787 0.00000 0.01977 0.01976 1.93040 A28 1.82390 -0.00582 0.00000 -0.01565 -0.01531 1.80859 A29 1.81061 0.01016 0.00000 0.00288 0.00271 1.81332 A30 1.91063 -0.00307 0.00000 -0.00295 -0.00331 1.90732 D1 0.00095 -0.00037 0.00000 0.01202 0.01201 0.01297 D2 2.10836 0.02881 0.00000 0.06227 0.06258 2.17094 D3 -2.10649 -0.02999 0.00000 -0.02108 -0.02133 -2.12782 D4 0.00091 -0.00082 0.00000 0.02917 0.02924 0.03015 D5 1.05770 -0.00331 0.00000 0.01176 0.01228 1.06997 D6 -1.04579 0.02318 0.00000 0.03348 0.03440 -1.01139 D7 -3.14018 -0.00678 0.00000 0.00594 0.00627 -3.13391 D8 -1.05795 -0.02191 0.00000 -0.01579 -0.01588 -1.07383 D9 3.12175 0.00458 0.00000 0.00592 0.00624 3.12799 D10 1.02735 -0.02537 0.00000 -0.02161 -0.02189 1.00546 D11 -1.10998 0.00256 0.00000 0.01877 0.01796 -1.09201 D12 1.04348 -0.02327 0.00000 -0.03578 -0.03705 1.00643 D13 3.13788 0.00449 0.00000 0.02359 0.02409 -3.12122 D14 1.00566 0.02187 0.00000 0.05606 0.05606 1.06171 D15 -3.12407 -0.00396 0.00000 0.00150 0.00104 -3.12303 D16 -1.02968 0.02380 0.00000 0.06088 0.06218 -0.96749 D17 0.00085 -0.00037 0.00000 -0.00286 -0.00256 -0.00171 D18 2.06910 0.02039 0.00000 0.03590 0.03613 2.10523 D19 -2.13332 0.00783 0.00000 0.02052 0.02129 -2.11203 D20 -2.06745 -0.02143 0.00000 -0.04283 -0.04289 -2.11035 D21 0.00080 -0.00066 0.00000 -0.00407 -0.00421 -0.00341 D22 2.08156 -0.01323 0.00000 -0.01945 -0.01905 2.06251 D23 2.10140 -0.00956 0.00000 -0.01462 -0.01387 2.08753 D24 -2.11354 0.01121 0.00000 0.02414 0.02482 -2.08872 D25 -0.03278 -0.00135 0.00000 0.00876 0.00998 -0.02280 D26 -3.12979 -0.00329 0.00000 -0.02326 -0.02245 3.13095 D27 0.97445 0.00534 0.00000 0.00477 0.00414 0.97859 D28 -1.02371 0.00675 0.00000 -0.00644 -0.00621 -1.02992 D29 -1.03090 -0.01395 0.00000 -0.02943 -0.02860 -1.05950 D30 3.07333 -0.00532 0.00000 -0.00140 -0.00201 3.07132 D31 1.07518 -0.00391 0.00000 -0.01261 -0.01236 1.06282 D32 1.06443 -0.01505 0.00000 -0.03553 -0.03471 1.02972 D33 -1.11452 -0.00642 0.00000 -0.00750 -0.00812 -1.12264 D34 -3.11267 -0.00501 0.00000 -0.01870 -0.01847 -3.13114 D35 -0.97170 0.01364 0.00000 -0.00421 -0.00377 -0.97547 D36 1.17462 0.00670 0.00000 -0.00076 -0.00027 1.17435 D37 -3.10686 0.00509 0.00000 -0.00894 -0.00875 -3.11561 D38 -3.02807 0.00015 0.00000 -0.02653 -0.02557 -3.05364 D39 -0.88175 -0.00678 0.00000 -0.02307 -0.02207 -0.90382 D40 1.11995 -0.00840 0.00000 -0.03126 -0.03055 1.08940 D41 1.06527 0.01372 0.00000 0.01585 0.01554 1.08081 D42 -3.07160 0.00679 0.00000 0.01931 0.01904 -3.05256 D43 -1.06990 0.00517 0.00000 0.01112 0.01056 -1.05933 Item Value Threshold Converged? Maximum Force 0.082028 0.000015 NO RMS Force 0.022804 0.000010 NO Maximum Displacement 0.149611 0.000060 NO RMS Displacement 0.053719 0.000040 NO Predicted change in Energy=-4.984048D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543987 -0.214683 0.221600 2 6 0 -1.078544 1.187904 0.204620 3 1 0 -0.917832 -0.758983 1.115085 4 1 0 -1.716387 1.370176 1.095498 5 6 0 1.566780 2.197432 2.020850 6 1 0 2.356978 2.963330 1.874239 7 1 0 1.027989 2.428621 2.963513 8 6 0 2.138928 0.820377 2.058161 9 1 0 3.241237 0.843705 1.929477 10 1 0 1.905711 0.323762 3.022696 11 6 0 0.020744 2.188373 0.126781 12 1 0 0.629826 2.030367 -0.740269 13 1 0 -0.353170 3.192742 0.134526 14 6 0 0.958738 -0.236566 0.197692 15 1 0 1.339843 0.272219 -0.664544 16 1 0 1.321693 -1.246005 0.202553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501096 0.000000 3 H 1.111008 2.155259 0.000000 4 H 2.156385 1.110734 2.274070 0.000000 5 C 3.675722 3.363863 3.966622 3.509959 0.000000 6 H 4.609402 4.212194 5.015607 4.442621 1.110184 7 H 4.120225 3.686238 4.166981 3.484449 1.110117 8 C 3.412087 3.731329 3.567569 4.011540 1.491652 9 H 4.285435 4.664130 4.530971 5.054773 2.155164 10 H 3.759932 4.194529 3.575432 4.234226 2.151560 11 C 2.470342 1.488433 3.247242 2.150694 2.444955 12 H 2.709849 2.126286 3.690265 3.051329 2.920543 13 H 3.413875 2.133181 4.110532 2.470542 2.869680 14 C 1.503074 2.485896 2.153147 3.247148 3.101284 15 H 2.138023 2.728099 3.054105 3.693752 3.311991 16 H 2.131842 3.418341 2.466856 4.107516 3.901735 6 7 8 9 10 6 H 0.000000 7 H 1.799624 0.000000 8 C 2.161856 2.154135 0.000000 9 H 2.297341 2.911985 1.110040 0.000000 10 H 2.913746 2.281300 1.109659 1.802525 0.000000 11 C 3.018635 3.019820 3.176215 3.928030 3.926347 12 H 3.269423 3.746351 3.401864 3.918568 4.324383 13 H 3.228643 3.239545 3.941959 4.653986 4.655654 14 C 3.873657 3.841587 2.443629 3.062004 3.031728 15 H 3.836934 4.232036 2.890006 3.266625 3.730765 16 H 4.645951 4.605654 2.895012 3.321717 3.280009 11 12 13 14 15 11 C 0.000000 12 H 1.071318 0.000000 13 H 1.071741 1.755752 0.000000 14 C 2.600998 2.475266 3.672226 0.000000 15 H 2.457207 1.897615 3.469043 1.071240 0.000000 16 H 3.673304 3.478823 4.744710 1.072720 1.748483 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 1.586450 0.779556 0.339374 2 6 0 1.617045 -0.721205 0.347738 3 1 0 1.501663 1.169249 1.376336 4 1 0 1.534633 -1.104557 1.386958 5 6 0 -1.741916 -0.771355 0.173280 6 1 0 -2.471895 -1.226142 -0.528723 7 1 0 -1.943719 -1.167113 1.190635 8 6 0 -1.820143 0.718142 0.155820 9 1 0 -2.593763 1.067760 -0.559350 10 1 0 -2.066975 1.110699 1.163945 11 6 0 0.545980 -1.292188 -0.513790 12 1 0 0.629768 -0.941292 -1.522539 13 1 0 0.549506 -2.363784 -0.496508 14 6 0 0.458318 1.307306 -0.502072 15 1 0 0.529158 0.953617 -1.510755 16 1 0 0.457218 2.380025 -0.502104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5735282 2.6237870 1.9512383 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 212.4323936076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.64D-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= 0.999874 0.005494 0.002806 -0.014605 Ang= 1.82 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19589128. 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(RHF) = -232.699809712 A.U. after 18 cycles NFock= 18 Conv=0.49D-09 -V/T= 2.0050 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 0.065896046 0.082595898 0.072202501 2 6 0.103873144 -0.020019939 0.071097945 3 1 -0.010490002 -0.009843195 -0.034864226 4 1 -0.014831499 -0.000152117 -0.035070899 5 6 0.038398477 -0.052761067 0.026033964 6 1 -0.025046392 -0.008543419 -0.020301919 7 1 -0.011420890 -0.002070976 -0.031595730 8 6 -0.015954101 0.070079206 0.021240150 9 1 -0.023362615 -0.014112142 -0.021131198 10 1 -0.008944521 -0.008347075 -0.031362807 11 6 -0.081087170 -0.006822280 -0.026654176 12 1 0.018383852 0.004055453 0.009400267 13 1 0.005842579 0.009850304 0.010607806 14 6 -0.068872435 -0.050169717 -0.032113769 15 1 0.016158913 0.009623930 0.010037153 16 1 0.011456611 -0.003362866 0.012474936 ------------------------------------------------------------------- Cartesian Forces: Max 0.103873144 RMS 0.037550323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068537459 RMS 0.019581454 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 --- -0.13531 -0.01257 0.00207 0.00692 0.01273 Eigenvalues --- 0.01313 0.01445 0.02374 0.02415 0.03018 Eigenvalues --- 0.03609 0.03786 0.03967 0.04208 0.04397 Eigenvalues --- 0.04649 0.05139 0.05587 0.05804 0.06438 Eigenvalues --- 0.07101 0.07881 0.08488 0.08882 0.10098 Eigenvalues --- 0.11260 0.15416 0.17549 0.19295 0.20597 Eigenvalues --- 0.26405 0.30253 0.30703 0.30931 0.31068 Eigenvalues --- 0.31159 0.31404 0.37135 0.40857 0.41290 Eigenvalues --- 0.41367 0.43525 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R5 1 0.59784 0.57392 0.26282 -0.24592 -0.22544 R3 D18 A23 A29 D20 1 -0.21864 0.07935 -0.07862 -0.07636 -0.07516 RFO step: Lambda0=6.800898986D-05 Lambda=-1.37272122D-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)= 0.05245313 RMS(Int)= 0.00133884 Iteration 2 RMS(Cart)= 0.00130774 RMS(Int)= 0.00071407 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00071406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83666 -0.03758 0.00000 -0.03425 -0.03385 2.80281 R2 2.09950 -0.01969 0.00000 -0.01449 -0.01449 2.08501 R3 2.84040 -0.06854 0.00000 -0.06362 -0.06405 2.77635 R4 2.09898 -0.01964 0.00000 -0.01496 -0.01496 2.08403 R5 2.81273 -0.06315 0.00000 -0.08315 -0.08239 2.73034 R6 2.09794 -0.02104 0.00000 -0.01599 -0.01599 2.08196 R7 2.09782 -0.02172 0.00000 -0.01606 -0.01606 2.08176 R8 2.81881 -0.04617 0.00000 -0.05766 -0.05807 2.76075 R9 4.62029 -0.03364 0.00000 0.10264 0.10264 4.72293 R10 2.09767 -0.02105 0.00000 -0.01599 -0.01599 2.08169 R11 2.09695 -0.02165 0.00000 -0.01664 -0.01664 2.08032 R12 4.61779 -0.03280 0.00000 -0.19356 -0.19376 4.42403 R13 2.02450 0.00225 0.00000 0.00209 0.00209 2.02658 R14 2.02530 0.00727 0.00000 0.00230 0.00230 2.02759 R15 2.02435 0.00224 0.00000 0.00202 0.00202 2.02637 R16 2.02715 0.00710 0.00000 0.00430 0.00430 2.03145 A1 1.92520 -0.00399 0.00000 0.00361 0.00317 1.92837 A2 1.94922 0.02399 0.00000 0.02983 0.02983 1.97904 A3 1.91992 0.01076 0.00000 0.01132 0.01083 1.93075 A4 1.92704 -0.00399 0.00000 0.00532 0.00393 1.93097 A5 1.94511 0.02550 0.00000 0.02742 0.02857 1.97368 A6 1.93452 0.00943 0.00000 0.02416 0.02304 1.95757 A7 1.89012 0.00902 0.00000 0.01687 0.01602 1.90614 A8 1.94677 0.01168 0.00000 0.02492 0.02448 1.97125 A9 1.92872 -0.01712 0.00000 -0.01626 -0.01538 1.91334 A10 1.93604 0.00194 0.00000 0.01602 0.01578 1.95182 A11 1.93018 -0.01571 0.00000 -0.02802 -0.02843 1.90175 A12 1.83227 0.00939 0.00000 -0.01521 -0.01553 1.81674 A13 1.93756 0.00989 0.00000 0.01605 0.01742 1.95498 A14 1.93294 0.00027 0.00000 0.01328 0.01372 1.94666 A15 1.76706 0.01399 0.00000 0.04552 0.04545 1.81251 A16 1.89534 0.01065 0.00000 0.02067 0.01851 1.91386 A17 1.98278 -0.01802 0.00000 -0.05259 -0.05395 1.92884 A18 1.94626 -0.01680 0.00000 -0.04150 -0.04170 1.90456 A19 2.01417 -0.04621 0.00000 -0.07984 -0.07957 1.93460 A20 1.94237 0.02151 0.00000 0.03148 0.02899 1.97136 A21 1.95181 0.02201 0.00000 0.04056 0.03973 1.99154 A22 1.84213 -0.00577 0.00000 -0.02071 -0.02071 1.82142 A23 1.78395 0.00917 0.00000 0.01296 0.01381 1.79776 A24 1.92029 -0.00298 0.00000 0.01242 0.01144 1.93172 A25 2.05381 -0.04741 0.00000 -0.03159 -0.03096 2.02285 A26 1.94074 0.02231 0.00000 0.02978 0.02878 1.96952 A27 1.93040 0.02408 0.00000 0.02018 0.02006 1.95045 A28 1.80859 -0.00590 0.00000 -0.01904 -0.01877 1.78982 A29 1.81332 0.00788 0.00000 -0.00184 -0.00201 1.81131 A30 1.90732 -0.00220 0.00000 -0.00041 -0.00085 1.90647 D1 0.01297 -0.00018 0.00000 0.01355 0.01355 0.02651 D2 2.17094 0.02715 0.00000 0.06791 0.06818 2.23912 D3 -2.12782 -0.02779 0.00000 -0.02423 -0.02455 -2.15237 D4 0.03015 -0.00046 0.00000 0.03013 0.03009 0.06024 D5 1.06997 -0.00153 0.00000 0.01429 0.01474 1.08472 D6 -1.01139 0.02318 0.00000 0.03893 0.03978 -0.97161 D7 -3.13391 -0.00573 0.00000 0.00534 0.00560 -3.12831 D8 -1.07383 -0.02060 0.00000 -0.01892 -0.01905 -1.09288 D9 3.12799 0.00411 0.00000 0.00571 0.00598 3.13397 D10 1.00546 -0.02480 0.00000 -0.02787 -0.02819 0.97727 D11 -1.09201 0.00103 0.00000 0.01893 0.01811 -1.07390 D12 1.00643 -0.02354 0.00000 -0.04216 -0.04342 0.96300 D13 -3.12122 0.00457 0.00000 0.02696 0.02741 -3.09380 D14 1.06171 0.02091 0.00000 0.06284 0.06284 1.12455 D15 -3.12303 -0.00366 0.00000 0.00175 0.00131 -3.12173 D16 -0.96749 0.02446 0.00000 0.07088 0.07215 -0.89535 D17 -0.00171 -0.00015 0.00000 -0.00152 -0.00115 -0.00286 D18 2.10523 0.02009 0.00000 0.04425 0.04457 2.14980 D19 -2.11203 0.00837 0.00000 0.02662 0.02746 -2.08457 D20 -2.11035 -0.02092 0.00000 -0.05097 -0.05115 -2.16150 D21 -0.00341 -0.00068 0.00000 -0.00520 -0.00543 -0.00883 D22 2.06251 -0.01240 0.00000 -0.02283 -0.02254 2.03997 D23 2.08753 -0.00876 0.00000 -0.01698 -0.01628 2.07124 D24 -2.08872 0.01148 0.00000 0.02879 0.02944 -2.05928 D25 -0.02280 -0.00025 0.00000 0.01116 0.01233 -0.01047 D26 3.13095 -0.00217 0.00000 -0.02303 -0.02215 3.10879 D27 0.97859 0.00442 0.00000 0.00370 0.00297 0.98155 D28 -1.02992 0.00609 0.00000 -0.00763 -0.00742 -1.03734 D29 -1.05950 -0.01217 0.00000 -0.03065 -0.02974 -1.08924 D30 3.07132 -0.00558 0.00000 -0.00392 -0.00462 3.06670 D31 1.06282 -0.00391 0.00000 -0.01525 -0.01501 1.04781 D32 1.02972 -0.01257 0.00000 -0.03514 -0.03417 0.99555 D33 -1.12264 -0.00598 0.00000 -0.00840 -0.00906 -1.13169 D34 -3.13114 -0.00431 0.00000 -0.01973 -0.01944 3.13260 D35 -0.97547 0.01172 0.00000 -0.00612 -0.00575 -0.98122 D36 1.17435 0.00597 0.00000 -0.00250 -0.00210 1.17224 D37 -3.11561 0.00428 0.00000 -0.01088 -0.01076 -3.12637 D38 -3.05364 -0.00010 0.00000 -0.02824 -0.02707 -3.08071 D39 -0.90382 -0.00585 0.00000 -0.02462 -0.02343 -0.92725 D40 1.08940 -0.00754 0.00000 -0.03300 -0.03208 1.05732 D41 1.08081 0.01247 0.00000 0.01638 0.01585 1.09666 D42 -3.05256 0.00672 0.00000 0.02000 0.01949 -3.03306 D43 -1.05933 0.00502 0.00000 0.01161 0.01084 -1.04849 Item Value Threshold Converged? Maximum Force 0.068537 0.000015 NO RMS Force 0.019581 0.000010 NO Maximum Displacement 0.141625 0.000060 NO RMS Displacement 0.052568 0.000040 NO Predicted change in Energy=-4.285389D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481518 -0.181365 0.275290 2 6 0 -1.035256 1.194070 0.238044 3 1 0 -0.859901 -0.726250 1.156931 4 1 0 -1.680705 1.377045 1.113330 5 6 0 1.567202 2.172377 2.019576 6 1 0 2.351831 2.930951 1.868854 7 1 0 1.012496 2.403069 2.942964 8 6 0 2.088179 0.807516 2.025384 9 1 0 3.179012 0.781313 1.874135 10 1 0 1.830767 0.280684 2.957087 11 6 0 -0.018908 2.210049 0.088467 12 1 0 0.604146 2.054996 -0.770516 13 1 0 -0.396951 3.214044 0.106084 14 6 0 0.986553 -0.220421 0.233602 15 1 0 1.392750 0.293474 -0.615377 16 1 0 1.358850 -1.228779 0.248623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483184 0.000000 3 H 1.103342 2.136055 0.000000 4 H 2.137522 1.102819 2.258200 0.000000 5 C 3.574897 3.302079 3.877760 3.464496 0.000000 6 H 4.500425 4.141093 4.919063 4.387116 1.101723 7 H 4.003481 3.601605 4.060593 3.413739 1.101618 8 C 3.262523 3.619372 3.434796 3.919272 1.460924 9 H 4.108837 4.539518 4.370349 4.954854 2.134044 10 H 3.571020 4.054818 3.390306 4.114836 2.127650 11 C 2.442902 1.444835 3.235851 2.122689 2.499270 12 H 2.696977 2.108560 3.686979 3.037933 2.953959 13 H 3.400674 2.122532 4.104207 2.457058 2.933329 14 C 1.469182 2.467492 2.125510 3.231112 3.041766 15 H 2.128766 2.726649 3.042261 3.688995 3.240939 16 H 2.117721 3.406179 2.449575 4.095965 3.840254 6 7 8 9 10 6 H 0.000000 7 H 1.796160 0.000000 8 C 2.145458 2.131862 0.000000 9 H 2.303302 2.909687 1.101581 0.000000 10 H 2.911988 2.274705 1.100856 1.800328 0.000000 11 C 3.051210 3.041251 3.187250 3.931487 3.920807 12 H 3.284506 3.752045 3.402297 3.904662 4.306716 13 H 3.277697 3.269879 3.956130 4.672440 4.657847 14 C 3.803838 3.771474 2.341094 2.915768 2.895026 15 H 3.748003 4.154128 2.778755 3.102642 3.599239 16 H 4.573239 4.535389 2.799160 3.161606 3.136393 11 12 13 14 15 11 C 0.000000 12 H 1.072422 0.000000 13 H 1.072956 1.764657 0.000000 14 C 2.634236 2.516349 3.704848 0.000000 15 H 2.482223 1.936214 3.500467 1.072311 0.000000 16 H 3.708019 3.520142 4.779313 1.074996 1.750686 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 1.473067 0.835043 0.337212 2 6 0 1.596242 -0.642791 0.363083 3 1 0 1.379277 1.232739 1.362104 4 1 0 1.539699 -1.019469 1.398035 5 6 0 -1.696389 -0.810947 0.178614 6 1 0 -2.396445 -1.297328 -0.519346 7 1 0 -1.862768 -1.206331 1.193283 8 6 0 -1.778286 0.647259 0.143566 9 1 0 -2.528316 1.001359 -0.581381 10 1 0 -1.999407 1.063602 1.138376 11 6 0 0.654741 -1.305081 -0.510128 12 1 0 0.712428 -0.961916 -1.524523 13 1 0 0.698138 -2.376388 -0.469498 14 6 0 0.369711 1.313687 -0.506590 15 1 0 0.430198 0.953593 -1.514818 16 1 0 0.312678 2.387121 -0.516775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5659269 2.7588425 2.0244879 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 215.2916590945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.44D-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= 0.999764 0.005690 0.002593 -0.020782 Ang= 2.49 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19589694. 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(RHF) = -232.741911236 A.U. after 17 cycles NFock= 17 Conv=0.93D-09 -V/T= 2.0040 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 0.053821377 0.070519763 0.064315229 2 6 0.087611797 -0.015830229 0.063066853 3 1 -0.010578458 -0.011790230 -0.030547311 4 1 -0.016346765 0.000041787 -0.030740948 5 6 0.033555910 -0.044060369 0.024332833 6 1 -0.021093802 -0.005328608 -0.019615819 7 1 -0.012412726 0.000001635 -0.027155634 8 6 -0.011508338 0.058450196 0.018838846 9 1 -0.019086212 -0.012191162 -0.019660675 10 1 -0.008453511 -0.008670048 -0.026517166 11 6 -0.067267591 -0.004499185 -0.027375751 12 1 0.016864436 0.003751499 0.009260820 13 1 0.005768029 0.007761597 0.010854477 14 6 -0.054375134 -0.045651441 -0.031439144 15 1 0.013629949 0.009300476 0.009758775 16 1 0.009871039 -0.001805681 0.012624615 ------------------------------------------------------------------- Cartesian Forces: Max 0.087611797 RMS 0.032247510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053325632 RMS 0.016171627 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 --- -0.13448 -0.01222 0.00210 0.00693 0.01271 Eigenvalues --- 0.01312 0.01444 0.02368 0.02414 0.02982 Eigenvalues --- 0.03601 0.03788 0.03973 0.04171 0.04397 Eigenvalues --- 0.04639 0.05146 0.05567 0.05883 0.06411 Eigenvalues --- 0.07087 0.07887 0.08474 0.08927 0.10093 Eigenvalues --- 0.11221 0.15358 0.18762 0.19295 0.20757 Eigenvalues --- 0.26419 0.30253 0.30703 0.30931 0.31091 Eigenvalues --- 0.31160 0.31423 0.37381 0.40857 0.41289 Eigenvalues --- 0.41369 0.43523 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R8 R5 1 -0.59684 -0.58462 -0.26543 0.24092 0.21619 R3 A23 D18 A29 D20 1 0.21202 0.07838 -0.07737 0.07682 0.07278 RFO step: Lambda0=3.910574127D-04 Lambda=-1.07646601D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.335 Iteration 1 RMS(Cart)= 0.05017730 RMS(Int)= 0.00131380 Iteration 2 RMS(Cart)= 0.00123650 RMS(Int)= 0.00068707 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00068707 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80281 -0.02833 0.00000 -0.02639 -0.02597 2.77684 R2 2.08501 -0.01496 0.00000 -0.01280 -0.01280 2.07221 R3 2.77635 -0.05333 0.00000 -0.09605 -0.09531 2.68104 R4 2.08403 -0.01482 0.00000 -0.01228 -0.01228 2.07175 R5 2.73034 -0.04540 0.00000 -0.05467 -0.05508 2.67526 R6 2.08196 -0.01601 0.00000 -0.01319 -0.01319 2.06876 R7 2.08176 -0.01651 0.00000 -0.01390 -0.01390 2.06786 R8 2.76075 -0.03556 0.00000 -0.05633 -0.05675 2.70399 R9 4.72293 -0.02798 0.00000 -0.18944 -0.18954 4.53340 R10 2.08169 -0.01591 0.00000 -0.01328 -0.01328 2.06841 R11 2.08032 -0.01632 0.00000 -0.01323 -0.01323 2.06708 R12 4.42403 -0.02854 0.00000 0.12181 0.12171 4.54573 R13 2.02658 0.00184 0.00000 0.00150 0.00150 2.02808 R14 2.02759 0.00541 0.00000 0.00370 0.00370 2.03129 R15 2.02637 0.00189 0.00000 0.00170 0.00170 2.02808 R16 2.03145 0.00529 0.00000 0.00123 0.00123 2.03268 A1 1.92837 -0.00278 0.00000 0.00714 0.00560 1.93397 A2 1.97904 0.01969 0.00000 0.02333 0.02451 2.00355 A3 1.93075 0.00956 0.00000 0.02646 0.02533 1.95608 A4 1.93097 -0.00308 0.00000 0.00489 0.00451 1.93549 A5 1.97368 0.02165 0.00000 0.02637 0.02642 2.00010 A6 1.95757 0.00776 0.00000 0.00910 0.00852 1.96609 A7 1.90614 0.00739 0.00000 0.01371 0.01180 1.91794 A8 1.97125 0.01057 0.00000 0.01633 0.01736 1.98860 A9 1.91334 -0.01517 0.00000 -0.04896 -0.04999 1.86336 A10 1.95182 0.00303 0.00000 0.01595 0.01616 1.96798 A11 1.90175 -0.01497 0.00000 -0.03870 -0.03862 1.86313 A12 1.81674 0.00729 0.00000 0.03773 0.03749 1.85422 A13 1.95498 0.00970 0.00000 0.02337 0.02298 1.97796 A14 1.94666 0.00189 0.00000 0.01711 0.01705 1.96371 A15 1.81251 0.01226 0.00000 -0.01002 -0.01051 1.80199 A16 1.91386 0.00815 0.00000 0.01410 0.01313 1.92698 A17 1.92884 -0.01742 0.00000 -0.01686 -0.01597 1.91287 A18 1.90456 -0.01587 0.00000 -0.03114 -0.03151 1.87305 A19 1.93460 -0.03828 0.00000 -0.02279 -0.02221 1.91239 A20 1.97136 0.01658 0.00000 0.02498 0.02408 1.99544 A21 1.99154 0.01808 0.00000 0.01571 0.01567 2.00721 A22 1.82142 -0.00620 0.00000 -0.02121 -0.02093 1.80048 A23 1.79776 0.00782 0.00000 -0.00279 -0.00306 1.79471 A24 1.93172 -0.00240 0.00000 -0.00079 -0.00116 1.93056 A25 2.02285 -0.03855 0.00000 -0.07748 -0.07725 1.94560 A26 1.96952 0.01767 0.00000 0.02933 0.02689 1.99641 A27 1.95045 0.02019 0.00000 0.04209 0.04102 1.99147 A28 1.78982 -0.00585 0.00000 -0.02148 -0.02153 1.76829 A29 1.81131 0.00561 0.00000 0.00850 0.00940 1.82071 A30 1.90647 -0.00138 0.00000 0.01518 0.01414 1.92061 D1 0.02651 -0.00002 0.00000 -0.01380 -0.01386 0.01265 D2 2.23912 0.02497 0.00000 0.02319 0.02342 2.26254 D3 -2.15237 -0.02540 0.00000 -0.07216 -0.07251 -2.22488 D4 0.06024 -0.00041 0.00000 -0.03516 -0.03523 0.02501 D5 1.08472 -0.00028 0.00000 -0.01729 -0.01662 1.06809 D6 -0.97161 0.02212 0.00000 0.04544 0.04662 -0.92499 D7 -3.12831 -0.00501 0.00000 -0.02933 -0.02991 3.12496 D8 -1.09288 -0.01905 0.00000 -0.06531 -0.06540 -1.15828 D9 3.13397 0.00335 0.00000 -0.00257 -0.00215 3.13183 D10 0.97727 -0.02378 0.00000 -0.07735 -0.07868 0.89859 D11 -1.07390 -0.00024 0.00000 -0.01689 -0.01740 -1.09130 D12 0.96300 -0.02293 0.00000 -0.04281 -0.04350 0.91950 D13 -3.09380 0.00434 0.00000 -0.00788 -0.00820 -3.10200 D14 1.12455 0.01955 0.00000 0.01865 0.01865 1.14320 D15 -3.12173 -0.00315 0.00000 -0.00727 -0.00746 -3.12918 D16 -0.89535 0.02412 0.00000 0.02766 0.02785 -0.86750 D17 -0.00286 0.00019 0.00000 -0.00078 -0.00108 -0.00394 D18 2.14980 0.01942 0.00000 0.04763 0.04789 2.19769 D19 -2.08457 0.00865 0.00000 0.01346 0.01282 -2.07176 D20 -2.16150 -0.02005 0.00000 -0.04381 -0.04415 -2.20565 D21 -0.00883 -0.00082 0.00000 0.00460 0.00481 -0.00402 D22 2.03997 -0.01159 0.00000 -0.02957 -0.03026 2.00972 D23 2.07124 -0.00806 0.00000 -0.02779 -0.02868 2.04256 D24 -2.05928 0.01117 0.00000 0.02062 0.02029 -2.03899 D25 -0.01047 0.00040 0.00000 -0.01355 -0.01478 -0.02525 D26 3.10879 -0.00115 0.00000 0.02467 0.02364 3.13243 D27 0.98155 0.00337 0.00000 0.01990 0.01891 1.00046 D28 -1.03734 0.00527 0.00000 0.02991 0.02908 -1.00826 D29 -1.08924 -0.01023 0.00000 -0.01120 -0.01080 -1.10004 D30 3.06670 -0.00572 0.00000 -0.01597 -0.01553 3.05117 D31 1.04781 -0.00382 0.00000 -0.00596 -0.00536 1.04246 D32 0.99555 -0.01002 0.00000 0.00890 0.00854 1.00409 D33 -1.13169 -0.00550 0.00000 0.00413 0.00381 -1.12788 D34 3.13260 -0.00360 0.00000 0.01414 0.01399 -3.13660 D35 -0.98122 0.00963 0.00000 0.03291 0.03191 -0.94931 D36 1.17224 0.00497 0.00000 0.00869 0.00926 1.18150 D37 -3.12637 0.00330 0.00000 0.02033 0.01991 -3.10646 D38 -3.08071 -0.00012 0.00000 0.01960 0.01882 -3.06190 D39 -0.92725 -0.00478 0.00000 -0.00463 -0.00384 -0.93108 D40 1.05732 -0.00646 0.00000 0.00702 0.00682 1.06414 D41 1.09666 0.01084 0.00000 0.03263 0.03168 1.12834 D42 -3.03306 0.00618 0.00000 0.00841 0.00903 -3.02403 D43 -1.04849 0.00450 0.00000 0.02005 0.01968 -1.02881 Item Value Threshold Converged? Maximum Force 0.053326 0.000015 NO RMS Force 0.016172 0.000010 NO Maximum Displacement 0.154502 0.000060 NO RMS Displacement 0.050395 0.000040 NO Predicted change in Energy=-3.416991D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446773 -0.163925 0.303916 2 6 0 -0.969892 1.209131 0.286240 3 1 0 -0.832503 -0.716637 1.168891 4 1 0 -1.622903 1.389898 1.148111 5 6 0 1.525896 2.155850 1.991931 6 1 0 2.270072 2.939992 1.819360 7 1 0 0.936388 2.391699 2.883149 8 6 0 2.072244 0.833749 2.023585 9 1 0 3.155066 0.808323 1.865795 10 1 0 1.807012 0.292722 2.936524 11 6 0 0.015631 2.213203 0.128903 12 1 0 0.662935 2.069057 -0.714905 13 1 0 -0.355342 3.221774 0.153344 14 6 0 0.964025 -0.264607 0.192769 15 1 0 1.380516 0.255911 -0.648290 16 1 0 1.336173 -1.273368 0.223153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469439 0.000000 3 H 1.096567 2.122859 0.000000 4 H 2.123750 1.096321 2.250034 0.000000 5 C 3.481691 3.167746 3.806655 3.348679 0.000000 6 H 4.394556 3.980415 4.839424 4.243657 1.094741 7 H 3.885459 3.431662 3.966032 3.250220 1.094264 8 C 3.209059 3.523333 3.401729 3.837951 1.430891 9 H 4.044500 4.435191 4.325724 4.866445 2.118003 10 H 3.495525 3.946518 3.333223 4.020763 2.107731 11 C 2.428000 1.415688 3.222557 2.097954 2.398971 12 H 2.693633 2.099498 3.680369 3.026077 2.842393 13 H 3.390279 2.108570 4.095132 2.439681 2.838248 14 C 1.418746 2.433244 2.093957 3.215938 3.067783 15 H 2.102841 2.703034 3.024144 3.678791 3.256020 16 H 2.101495 3.388911 2.430540 4.087134 3.863173 6 7 8 9 10 6 H 0.000000 7 H 1.791923 0.000000 8 C 2.125348 2.110978 0.000000 9 H 2.308546 2.909403 1.094554 0.000000 10 H 2.910417 2.273003 1.093854 1.797097 0.000000 11 C 2.910046 2.909557 3.118072 3.853120 3.844480 12 H 3.124727 3.622826 3.318353 3.802655 4.218675 13 H 3.122148 3.132001 3.885054 4.591318 4.582709 14 C 3.823744 3.780856 2.405499 2.958185 2.923942 15 H 3.752985 4.150891 2.819805 3.126469 3.610283 16 H 4.601353 4.546221 2.867629 3.215600 3.168077 11 12 13 14 15 11 C 0.000000 12 H 1.073216 0.000000 13 H 1.074912 1.766212 0.000000 14 C 2.653879 2.522006 3.727887 0.000000 15 H 2.509568 1.951117 3.528762 1.073212 0.000000 16 H 3.729462 3.536242 4.803374 1.075647 1.760702 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 1.467926 0.756219 0.352019 2 6 0 1.489285 -0.713050 0.358623 3 1 0 1.406256 1.149504 1.373774 4 1 0 1.426071 -1.100427 1.382275 5 6 0 -1.672523 -0.735481 0.166060 6 1 0 -2.355182 -1.218494 -0.540434 7 1 0 -1.816616 -1.152648 1.167371 8 6 0 -1.734027 0.693972 0.147860 9 1 0 -2.454744 1.087634 -0.575774 10 1 0 -1.918552 1.117893 1.139201 11 6 0 0.552964 -1.319905 -0.512699 12 1 0 0.599587 -0.968759 -1.525771 13 1 0 0.536553 -2.394334 -0.484971 14 6 0 0.492283 1.333254 -0.501204 15 1 0 0.525597 0.980922 -1.514385 16 1 0 0.475579 2.408653 -0.485233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5565952 2.8959985 2.0944206 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 218.0649386075 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.20D-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= 0.999698 -0.006064 0.002355 0.023686 Ang= -2.81 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19590274. 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(RHF) = -232.775083993 A.U. after 15 cycles NFock= 15 Conv=0.87D-09 -V/T= 2.0028 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 0.038869091 0.057218508 0.058113713 2 6 0.068134585 -0.016218648 0.056815126 3 1 -0.011658056 -0.012569168 -0.026708093 4 1 -0.017103271 0.001199079 -0.026745886 5 6 0.030672356 -0.032824730 0.023911628 6 1 -0.017261356 -0.003838457 -0.018965099 7 1 -0.012994302 0.000142546 -0.023188288 8 6 -0.005740402 0.049397053 0.020504741 9 1 -0.014659226 -0.011842654 -0.019238211 10 1 -0.008355055 -0.010591172 -0.022826890 11 6 -0.054732208 0.004899619 -0.030282511 12 1 0.015241502 0.002916103 0.009391670 13 1 0.005661539 0.005983680 0.011220458 14 6 -0.038021164 -0.041847121 -0.034756594 15 1 0.012997399 0.008355949 0.009819385 16 1 0.008948570 -0.000380588 0.012934850 ------------------------------------------------------------------- Cartesian Forces: Max 0.068134585 RMS 0.027404935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031805972 RMS 0.012825163 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.13399 -0.00850 0.00209 0.00666 0.01208 Eigenvalues --- 0.01295 0.01420 0.02026 0.02410 0.02474 Eigenvalues --- 0.03439 0.03603 0.03882 0.04057 0.04369 Eigenvalues --- 0.04555 0.05170 0.05577 0.05816 0.06379 Eigenvalues --- 0.07071 0.07901 0.08468 0.08823 0.10089 Eigenvalues --- 0.11171 0.15121 0.19231 0.20641 0.21643 Eigenvalues --- 0.26754 0.30253 0.30703 0.30932 0.31138 Eigenvalues --- 0.31160 0.31431 0.38600 0.40857 0.41290 Eigenvalues --- 0.41388 0.43712 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R5 1 0.60018 0.59003 0.26828 -0.23620 -0.20891 R3 A23 A29 D18 D20 1 -0.20227 -0.07880 -0.07637 0.07502 -0.07032 RFO step: Lambda0=6.379445092D-04 Lambda=-8.78965106D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.361 Iteration 1 RMS(Cart)= 0.04997167 RMS(Int)= 0.00167845 Iteration 2 RMS(Cart)= 0.00140474 RMS(Int)= 0.00105141 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00105141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77684 -0.01754 0.00000 -0.02075 -0.02030 2.75654 R2 2.07221 -0.01063 0.00000 -0.01061 -0.01061 2.06160 R3 2.68104 -0.02949 0.00000 -0.02122 -0.02158 2.65946 R4 2.07175 -0.01064 0.00000 -0.01089 -0.01089 2.06086 R5 2.67526 -0.02814 0.00000 -0.03731 -0.03654 2.63872 R6 2.06876 -0.01149 0.00000 -0.01175 -0.01175 2.05702 R7 2.06786 -0.01185 0.00000 -0.01192 -0.01192 2.05594 R8 2.70399 -0.02409 0.00000 -0.04731 -0.04778 2.65621 R9 4.53340 -0.02163 0.00000 0.13925 0.13938 4.67278 R10 2.06841 -0.01145 0.00000 -0.01123 -0.01123 2.05718 R11 2.06708 -0.01179 0.00000 -0.01193 -0.01193 2.05515 R12 4.54573 -0.02097 0.00000 -0.17092 -0.17131 4.37443 R13 2.02808 0.00142 0.00000 0.00095 0.00095 2.02904 R14 2.03129 0.00392 0.00000 0.00034 0.00034 2.03162 R15 2.02808 0.00140 0.00000 0.00066 0.00066 2.02873 R16 2.03268 0.00382 0.00000 0.00222 0.00222 2.03490 A1 1.93397 -0.00241 0.00000 0.01194 0.01085 1.94482 A2 2.00355 0.01629 0.00000 0.02587 0.02576 2.02931 A3 1.95608 0.00821 0.00000 0.01761 0.01679 1.97286 A4 1.93549 -0.00227 0.00000 0.01368 0.01175 1.94724 A5 2.00010 0.01747 0.00000 0.02921 0.03001 2.03011 A6 1.96609 0.00683 0.00000 0.02515 0.02323 1.98932 A7 1.91794 0.00582 0.00000 0.02255 0.02022 1.93816 A8 1.98860 0.00974 0.00000 0.03308 0.03199 2.02059 A9 1.86336 -0.01481 0.00000 -0.03104 -0.03006 1.83330 A10 1.96798 0.00371 0.00000 0.02851 0.02751 1.99549 A11 1.86313 -0.01446 0.00000 -0.04796 -0.04808 1.81505 A12 1.85422 0.00698 0.00000 -0.01665 -0.01675 1.83747 A13 1.97796 0.00900 0.00000 0.02714 0.02846 2.00642 A14 1.96371 0.00289 0.00000 0.02677 0.02738 1.99109 A15 1.80199 0.01019 0.00000 0.04897 0.04871 1.85070 A16 1.92698 0.00671 0.00000 0.02113 0.01653 1.94351 A17 1.91287 -0.01582 0.00000 -0.07327 -0.07458 1.83829 A18 1.87305 -0.01534 0.00000 -0.05957 -0.06007 1.81298 A19 1.91239 -0.03047 0.00000 -0.07621 -0.07576 1.83663 A20 1.99544 0.01332 0.00000 0.02882 0.02528 2.02072 A21 2.00721 0.01497 0.00000 0.03788 0.03658 2.04379 A22 1.80048 -0.00687 0.00000 -0.03808 -0.03798 1.76251 A23 1.79471 0.00564 0.00000 0.01217 0.01290 1.80761 A24 1.93056 -0.00151 0.00000 0.02010 0.01896 1.94952 A25 1.94560 -0.03181 0.00000 -0.02498 -0.02441 1.92119 A26 1.99641 0.01385 0.00000 0.02850 0.02719 2.02360 A27 1.99147 0.01670 0.00000 0.02249 0.02207 2.01354 A28 1.76829 -0.00677 0.00000 -0.03471 -0.03454 1.73375 A29 1.82071 0.00460 0.00000 -0.01092 -0.01089 1.80982 A30 1.92061 -0.00109 0.00000 0.00861 0.00768 1.92828 D1 0.01265 -0.00008 0.00000 0.01573 0.01560 0.02826 D2 2.26254 0.02246 0.00000 0.08822 0.08845 2.35099 D3 -2.22488 -0.02315 0.00000 -0.04124 -0.04187 -2.26674 D4 0.02501 -0.00061 0.00000 0.03125 0.03098 0.05598 D5 1.06809 -0.00009 0.00000 0.01501 0.01523 1.08332 D6 -0.92499 0.02113 0.00000 0.05777 0.05861 -0.86637 D7 3.12496 -0.00549 0.00000 -0.00159 -0.00155 3.12341 D8 -1.15828 -0.01817 0.00000 -0.03990 -0.04027 -1.19855 D9 3.13183 0.00304 0.00000 0.00286 0.00312 3.13494 D10 0.89859 -0.02357 0.00000 -0.05650 -0.05705 0.84154 D11 -1.09130 -0.00030 0.00000 0.01986 0.01896 -1.07234 D12 0.91950 -0.02117 0.00000 -0.06127 -0.06262 0.85688 D13 -3.10200 0.00421 0.00000 0.03334 0.03371 -3.06830 D14 1.14320 0.01820 0.00000 0.08794 0.08792 1.23113 D15 -3.12918 -0.00267 0.00000 0.00682 0.00634 -3.12284 D16 -0.86750 0.02271 0.00000 0.10142 0.10267 -0.76483 D17 -0.00394 -0.00010 0.00000 0.00234 0.00279 -0.00114 D18 2.19769 0.01894 0.00000 0.07612 0.07687 2.27456 D19 -2.07176 0.00805 0.00000 0.04630 0.04740 -2.02435 D20 -2.20565 -0.01955 0.00000 -0.08114 -0.08185 -2.28750 D21 -0.00402 -0.00050 0.00000 -0.00736 -0.00777 -0.01180 D22 2.00972 -0.01140 0.00000 -0.03718 -0.03724 1.97247 D23 2.04256 -0.00833 0.00000 -0.02817 -0.02775 2.01481 D24 -2.03899 0.01071 0.00000 0.04562 0.04633 -1.99267 D25 -0.02525 -0.00018 0.00000 0.01579 0.01686 -0.00840 D26 3.13243 -0.00105 0.00000 -0.02531 -0.02429 3.10814 D27 1.00046 0.00245 0.00000 0.00056 -0.00061 0.99985 D28 -1.00826 0.00451 0.00000 -0.01202 -0.01194 -1.02020 D29 -1.10004 -0.00884 0.00000 -0.03844 -0.03717 -1.13721 D30 3.05117 -0.00534 0.00000 -0.01257 -0.01349 3.03768 D31 1.04246 -0.00328 0.00000 -0.02515 -0.02482 1.01764 D32 1.00409 -0.00834 0.00000 -0.03865 -0.03730 0.96679 D33 -1.12788 -0.00484 0.00000 -0.01279 -0.01362 -1.14150 D34 -3.13660 -0.00278 0.00000 -0.02536 -0.02495 3.12164 D35 -0.94931 0.00783 0.00000 -0.00864 -0.00845 -0.95776 D36 1.18150 0.00479 0.00000 -0.00761 -0.00735 1.17416 D37 -3.10646 0.00264 0.00000 -0.01479 -0.01473 -3.12119 D38 -3.06190 -0.00063 0.00000 -0.03182 -0.03002 -3.09192 D39 -0.93108 -0.00366 0.00000 -0.03078 -0.02891 -0.96000 D40 1.06414 -0.00581 0.00000 -0.03796 -0.03629 1.02784 D41 1.12834 0.00929 0.00000 0.01931 0.01794 1.14628 D42 -3.02403 0.00626 0.00000 0.02035 0.01904 -3.00499 D43 -1.02881 0.00411 0.00000 0.01317 0.01166 -1.01715 Item Value Threshold Converged? Maximum Force 0.031806 0.000015 NO RMS Force 0.012825 0.000010 NO Maximum Displacement 0.144539 0.000060 NO RMS Displacement 0.050314 0.000040 NO Predicted change in Energy=-3.159382D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400443 -0.139562 0.353627 2 6 0 -0.944484 1.213334 0.314988 3 1 0 -0.803342 -0.707358 1.193543 4 1 0 -1.623068 1.396529 1.148827 5 6 0 1.543247 2.137437 1.998908 6 1 0 2.276164 2.918414 1.804496 7 1 0 0.927731 2.385089 2.861148 8 6 0 2.037683 0.821660 1.998993 9 1 0 3.104587 0.731836 1.802205 10 1 0 1.744787 0.237607 2.868381 11 6 0 -0.027943 2.243006 0.092443 12 1 0 0.642933 2.100532 -0.733692 13 1 0 -0.403452 3.249664 0.130522 14 6 0 0.997066 -0.252660 0.232226 15 1 0 1.442491 0.283435 -0.584307 16 1 0 1.384590 -1.256191 0.280169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458698 0.000000 3 H 1.090954 2.116799 0.000000 4 H 2.118190 1.090561 2.258382 0.000000 5 C 3.416080 3.142986 3.774646 3.361120 0.000000 6 H 4.315143 3.936814 4.796128 4.236749 1.088526 7 H 3.798101 3.370628 3.916727 3.227363 1.087957 8 C 3.094452 3.447115 3.325368 3.801888 1.405608 9 H 3.891394 4.340349 4.208760 4.818655 2.110021 10 H 3.326899 3.834584 3.192335 3.955049 2.099036 11 C 2.425614 1.396352 3.243195 2.092102 2.472729 12 H 2.699799 2.099225 3.700027 3.028904 2.877331 13 H 3.396563 2.115038 4.116789 2.441008 2.918485 14 C 1.407324 2.434256 2.091016 3.228789 3.021927 15 H 2.110699 2.714976 3.030872 3.693288 3.181270 16 H 2.106798 3.394754 2.433622 4.103352 3.807354 6 7 8 9 10 6 H 0.000000 7 H 1.794219 0.000000 8 C 2.119217 2.102288 0.000000 9 H 2.338250 2.931434 1.088613 0.000000 10 H 2.932735 2.297675 1.087539 1.797233 0.000000 11 C 2.948933 2.932444 3.149915 3.875521 3.856167 12 H 3.127103 3.617314 3.323915 3.789966 4.202321 13 H 3.176831 3.158458 3.917337 4.630369 4.602531 14 C 3.763487 3.724749 2.314846 2.806370 2.783659 15 H 3.653014 4.068549 2.705065 2.942629 3.466199 16 H 4.532748 4.486546 2.774591 3.037637 3.009986 11 12 13 14 15 11 C 0.000000 12 H 1.073720 0.000000 13 H 1.075090 1.778284 0.000000 14 C 2.701580 2.568253 3.773337 0.000000 15 H 2.541670 1.990842 3.566091 1.073559 0.000000 16 H 3.778210 3.584070 4.849971 1.076823 1.766668 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 1.361171 0.835551 0.345776 2 6 0 1.499666 -0.616369 0.369175 3 1 0 1.310987 1.247479 1.354725 4 1 0 1.496887 -1.002979 1.388904 5 6 0 -1.631965 -0.802274 0.177653 6 1 0 -2.265270 -1.332370 -0.531440 7 1 0 -1.715076 -1.232606 1.173422 8 6 0 -1.717712 0.600309 0.143846 9 1 0 -2.411596 1.000476 -0.593357 10 1 0 -1.867025 1.059378 1.118373 11 6 0 0.683590 -1.330328 -0.510644 12 1 0 0.678599 -0.985036 -1.527316 13 1 0 0.724676 -2.403212 -0.455427 14 6 0 0.371286 1.353140 -0.510254 15 1 0 0.381891 0.983551 -1.518133 16 1 0 0.269713 2.425138 -0.503066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5082378 2.9975106 2.1381505 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 219.6167157529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.20D-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= 0.999545 0.006023 -0.000032 -0.029546 Ang= 3.46 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19590472. 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(RHF) = -232.805278270 A.U. after 15 cycles NFock= 15 Conv=0.56D-09 -V/T= 2.0022 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 0.033792742 0.046371585 0.048432362 2 6 0.057680744 -0.008878274 0.048269510 3 1 -0.010132394 -0.012504919 -0.022808508 4 1 -0.016312927 0.000830340 -0.022787535 5 6 0.025579888 -0.022716149 0.022399747 6 1 -0.013746007 -0.002184316 -0.017295951 7 1 -0.012331550 0.000844339 -0.019158632 8 6 0.000207077 0.036500675 0.019821448 9 1 -0.011632052 -0.008784917 -0.016882814 10 1 -0.007896323 -0.008744016 -0.018391769 11 6 -0.046052232 0.000317882 -0.028575082 12 1 0.012930695 0.002889696 0.008722374 13 1 0.004773063 0.004188301 0.010321357 14 6 -0.033400691 -0.035901397 -0.032936862 15 1 0.009766347 0.007249379 0.008780579 16 1 0.006773617 0.000521792 0.012089775 ------------------------------------------------------------------- Cartesian Forces: Max 0.057680744 RMS 0.023078849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025147259 RMS 0.010183953 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 --- -0.13409 -0.00553 0.00219 0.00709 0.01246 Eigenvalues --- 0.01306 0.01448 0.02311 0.02413 0.02697 Eigenvalues --- 0.03581 0.03752 0.03977 0.04119 0.04380 Eigenvalues --- 0.04618 0.05270 0.05540 0.05802 0.06319 Eigenvalues --- 0.07035 0.07820 0.08433 0.08698 0.10006 Eigenvalues --- 0.11041 0.15112 0.19151 0.20625 0.21399 Eigenvalues --- 0.26944 0.30252 0.30703 0.30933 0.31128 Eigenvalues --- 0.31160 0.31492 0.38509 0.40856 0.41288 Eigenvalues --- 0.41383 0.43657 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R5 1 0.60146 0.58477 0.26772 -0.23923 -0.21077 R3 D18 D20 A29 A23 1 -0.20115 0.08206 -0.07782 -0.07776 -0.07737 RFO step: Lambda0=6.755790011D-05 Lambda=-6.55643119D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.324 Iteration 1 RMS(Cart)= 0.05015310 RMS(Int)= 0.00141447 Iteration 2 RMS(Cart)= 0.00122823 RMS(Int)= 0.00081020 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00081020 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75654 -0.01237 0.00000 -0.02329 -0.02290 2.73364 R2 2.06160 -0.00731 0.00000 -0.00783 -0.00783 2.05378 R3 2.65946 -0.02515 0.00000 -0.02716 -0.02646 2.63299 R4 2.06086 -0.00713 0.00000 -0.00698 -0.00698 2.05388 R5 2.63872 -0.02156 0.00000 -0.01198 -0.01232 2.62641 R6 2.05702 -0.00773 0.00000 -0.00702 -0.00702 2.05000 R7 2.05594 -0.00802 0.00000 -0.00783 -0.00783 2.04811 R8 2.65621 -0.01522 0.00000 -0.02648 -0.02689 2.62932 R9 4.67278 -0.01586 0.00000 -0.19283 -0.19321 4.47957 R10 2.05718 -0.00762 0.00000 -0.00799 -0.00799 2.04919 R11 2.05515 -0.00788 0.00000 -0.00821 -0.00821 2.04695 R12 4.37443 -0.01416 0.00000 0.15385 0.15403 4.52845 R13 2.02904 0.00098 0.00000 -0.00050 -0.00050 2.02854 R14 2.03162 0.00262 0.00000 0.00142 0.00142 2.03305 R15 2.02873 0.00099 0.00000 0.00036 0.00036 2.02909 R16 2.03490 0.00249 0.00000 -0.00101 -0.00101 2.03389 A1 1.94482 -0.00143 0.00000 0.01722 0.01525 1.96007 A2 2.02931 0.01217 0.00000 0.02376 0.02459 2.05389 A3 1.97286 0.00644 0.00000 0.02390 0.02188 1.99475 A4 1.94724 -0.00134 0.00000 0.01501 0.01407 1.96131 A5 2.03011 0.01360 0.00000 0.01916 0.01935 2.04945 A6 1.98932 0.00471 0.00000 0.00994 0.00920 1.99851 A7 1.93816 0.00400 0.00000 0.01405 0.01123 1.94939 A8 2.02059 0.00810 0.00000 0.01911 0.01983 2.04042 A9 1.83330 -0.01218 0.00000 -0.06072 -0.06123 1.77206 A10 1.99549 0.00356 0.00000 0.02037 0.02067 2.01617 A11 1.81505 -0.01237 0.00000 -0.04571 -0.04551 1.76955 A12 1.83747 0.00459 0.00000 0.03748 0.03680 1.87427 A13 2.00642 0.00789 0.00000 0.03034 0.02922 2.03564 A14 1.99109 0.00328 0.00000 0.02817 0.02731 2.01840 A15 1.85070 0.00728 0.00000 -0.01251 -0.01259 1.83811 A16 1.94351 0.00404 0.00000 0.01671 0.01436 1.95787 A17 1.83829 -0.01353 0.00000 -0.03062 -0.02974 1.80855 A18 1.81298 -0.01288 0.00000 -0.04946 -0.04952 1.76347 A19 1.83663 -0.02222 0.00000 -0.00009 0.00033 1.83695 A20 2.02072 0.00891 0.00000 0.01951 0.01899 2.03971 A21 2.04379 0.01067 0.00000 0.00961 0.00950 2.05330 A22 1.76251 -0.00670 0.00000 -0.03935 -0.03944 1.72307 A23 1.80761 0.00414 0.00000 -0.00973 -0.00981 1.79779 A24 1.94952 -0.00092 0.00000 0.00625 0.00560 1.95512 A25 1.92119 -0.02306 0.00000 -0.06950 -0.06918 1.85202 A26 2.02360 0.00934 0.00000 0.01802 0.01523 2.03884 A27 2.01354 0.01239 0.00000 0.03238 0.03143 2.04497 A28 1.73375 -0.00616 0.00000 -0.03296 -0.03322 1.70053 A29 1.80982 0.00278 0.00000 0.01594 0.01647 1.82628 A30 1.92828 -0.00035 0.00000 0.02084 0.02016 1.94844 D1 0.02826 -0.00018 0.00000 -0.01752 -0.01739 0.01087 D2 2.35099 0.01914 0.00000 0.03235 0.03300 2.38399 D3 -2.26674 -0.01991 0.00000 -0.09285 -0.09306 -2.35980 D4 0.05598 -0.00059 0.00000 -0.04299 -0.04266 0.01332 D5 1.08332 0.00052 0.00000 -0.02379 -0.02302 1.06030 D6 -0.86637 0.01821 0.00000 0.05359 0.05441 -0.81196 D7 3.12341 -0.00438 0.00000 -0.03210 -0.03233 3.09108 D8 -1.19855 -0.01591 0.00000 -0.09720 -0.09710 -1.29565 D9 3.13494 0.00177 0.00000 -0.01982 -0.01966 3.11528 D10 0.84154 -0.02082 0.00000 -0.10551 -0.10641 0.73513 D11 -1.07234 -0.00131 0.00000 -0.01523 -0.01522 -1.08756 D12 0.85688 -0.01892 0.00000 -0.05356 -0.05386 0.80302 D13 -3.06830 0.00311 0.00000 -0.00818 -0.00827 -3.07657 D14 1.23113 0.01586 0.00000 0.03828 0.03859 1.26972 D15 -3.12284 -0.00176 0.00000 -0.00005 -0.00005 -3.12289 D16 -0.76483 0.02028 0.00000 0.04533 0.04554 -0.71929 D17 -0.00114 0.00027 0.00000 -0.00959 -0.00994 -0.01109 D18 2.27456 0.01725 0.00000 0.07284 0.07352 2.34808 D19 -2.02435 0.00783 0.00000 0.01976 0.01945 -2.00491 D20 -2.28750 -0.01768 0.00000 -0.07128 -0.07194 -2.35945 D21 -0.01180 -0.00070 0.00000 0.01114 0.01152 -0.00028 D22 1.97247 -0.01012 0.00000 -0.04193 -0.04256 1.92992 D23 2.01481 -0.00736 0.00000 -0.04926 -0.05031 1.96451 D24 -1.99267 0.00962 0.00000 0.03316 0.03315 -1.95951 D25 -0.00840 0.00020 0.00000 -0.01991 -0.02092 -0.02931 D26 3.10814 -0.00059 0.00000 0.02444 0.02328 3.13142 D27 0.99985 0.00109 0.00000 0.01990 0.01892 1.01877 D28 -1.02020 0.00313 0.00000 0.03061 0.02947 -0.99072 D29 -1.13721 -0.00645 0.00000 -0.00456 -0.00380 -1.14101 D30 3.03768 -0.00478 0.00000 -0.00910 -0.00817 3.02952 D31 1.01764 -0.00273 0.00000 0.00160 0.00239 1.02003 D32 0.96679 -0.00610 0.00000 0.01413 0.01401 0.98080 D33 -1.14150 -0.00443 0.00000 0.00960 0.00965 -1.13186 D34 3.12164 -0.00239 0.00000 0.02030 0.02020 -3.14135 D35 -0.95776 0.00604 0.00000 0.04325 0.04186 -0.91590 D36 1.17416 0.00368 0.00000 0.01680 0.01738 1.19154 D37 -3.12119 0.00201 0.00000 0.03248 0.03203 -3.08916 D38 -3.09192 0.00017 0.00000 0.03019 0.02930 -3.06262 D39 -0.96000 -0.00219 0.00000 0.00375 0.00482 -0.95518 D40 1.02784 -0.00386 0.00000 0.01942 0.01947 1.04731 D41 1.14628 0.00691 0.00000 0.04583 0.04454 1.19082 D42 -3.00499 0.00455 0.00000 0.01938 0.02006 -2.98493 D43 -1.01715 0.00289 0.00000 0.03505 0.03471 -0.98244 Item Value Threshold Converged? Maximum Force 0.025147 0.000015 NO RMS Force 0.010184 0.000010 NO Maximum Displacement 0.155202 0.000060 NO RMS Displacement 0.050462 0.000040 NO Predicted change in Energy=-2.280071D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388729 -0.130473 0.375308 2 6 0 -0.900462 1.222434 0.356175 3 1 0 -0.813672 -0.720812 1.182825 4 1 0 -1.609261 1.408064 1.158933 5 6 0 1.510497 2.140282 1.977532 6 1 0 2.194035 2.950598 1.747359 7 1 0 0.855821 2.391021 2.804078 8 6 0 2.043302 0.855221 2.003420 9 1 0 3.100494 0.762735 1.780533 10 1 0 1.747934 0.242131 2.846149 11 6 0 0.012044 2.249048 0.143953 12 1 0 0.718938 2.112863 -0.652329 13 1 0 -0.353948 3.259677 0.189983 14 6 0 0.981765 -0.306663 0.196303 15 1 0 1.439389 0.238802 -0.607428 16 1 0 1.360400 -1.312158 0.259682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446580 0.000000 3 H 1.086812 2.113548 0.000000 4 H 2.114442 1.086865 2.272806 0.000000 5 C 3.366082 3.046960 3.770833 3.307436 0.000000 6 H 4.248081 3.807604 4.779566 4.146168 1.084811 7 H 3.715610 3.231462 3.885765 3.122392 1.083812 8 C 3.088222 3.393229 3.364455 3.789460 1.391378 9 H 3.866155 4.271740 4.228341 4.794229 2.112945 10 H 3.287738 3.764965 3.202457 3.934064 2.100917 11 C 2.424101 1.389835 3.252865 2.089514 2.370486 12 H 2.704722 2.105326 3.707613 3.032807 2.746540 13 H 3.395390 2.115811 4.128120 2.437857 2.815054 14 C 1.393320 2.430324 2.090058 3.252747 3.072438 15 H 2.108115 2.714952 3.033505 3.712341 3.209782 16 H 2.114049 3.397788 2.434846 4.126397 3.859130 6 7 8 9 10 6 H 0.000000 7 H 1.794602 0.000000 8 C 2.116340 2.099964 0.000000 9 H 2.368442 2.955929 1.084383 0.000000 10 H 2.956712 2.327094 1.083197 1.798885 0.000000 11 C 2.797171 2.794347 3.086483 3.798163 3.787202 12 H 2.938743 3.470281 3.223135 3.662441 4.098514 13 H 3.002193 3.008587 3.849255 4.549476 4.536376 14 C 3.805933 3.754178 2.396353 2.853491 2.812450 15 H 3.669925 4.075656 2.749766 2.955695 3.467334 16 H 4.591212 4.521292 2.864351 3.105816 3.042336 11 12 13 14 15 11 C 0.000000 12 H 1.073457 0.000000 13 H 1.075843 1.782065 0.000000 14 C 2.734001 2.577472 3.808274 0.000000 15 H 2.577398 2.008275 3.602444 1.073749 0.000000 16 H 3.809678 3.601945 4.883188 1.076291 1.778650 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 1.405245 0.722560 0.355718 2 6 0 1.401365 -0.724013 0.353504 3 1 0 1.434149 1.133411 1.361465 4 1 0 1.417121 -1.139327 1.357765 5 6 0 -1.640285 -0.699666 0.175353 6 1 0 -2.265859 -1.215972 -0.544995 7 1 0 -1.698738 -1.156177 1.156592 8 6 0 -1.676494 0.691136 0.158200 9 1 0 -2.320676 1.151535 -0.582712 10 1 0 -1.759452 1.169927 1.126286 11 6 0 0.527464 -1.360476 -0.519912 12 1 0 0.494671 -0.991942 -1.527591 13 1 0 0.477208 -2.434453 -0.481354 14 6 0 0.523087 1.373476 -0.504191 15 1 0 0.480578 1.016249 -1.515882 16 1 0 0.498708 2.448648 -0.461603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4604250 3.0900481 2.1720301 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 220.7955923502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.13D-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= 0.999275 -0.007729 -0.002097 0.037211 Ang= -4.36 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19590567. 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(RHF) = -232.827218338 A.U. after 16 cycles NFock= 16 Conv=0.43D-09 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033689417 0.033668616 0.041695777 2 6 0.046748088 -0.004160300 0.041113737 3 1 -0.009731752 -0.011130091 -0.019744606 4 1 -0.014723541 0.001342579 -0.020001594 5 6 0.022799017 -0.016129441 0.020933640 6 1 -0.010565741 -0.002477789 -0.015154900 7 1 -0.010690365 -0.000183952 -0.015651836 8 6 0.002221390 0.029442962 0.018289860 9 1 -0.009055201 -0.007260960 -0.015209522 10 1 -0.007296673 -0.007962998 -0.015212746 11 6 -0.040199145 0.000584365 -0.027602196 12 1 0.010462711 0.002168450 0.007864164 13 1 0.004080021 0.003014031 0.009637239 14 6 -0.032295835 -0.027524691 -0.029997459 15 1 0.009109802 0.005743851 0.008186618 16 1 0.005447806 0.000865368 0.010853824 ------------------------------------------------------------------- Cartesian Forces: Max 0.046748088 RMS 0.019725785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021017330 RMS 0.008278862 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 --- -0.13373 0.00024 0.00349 0.00699 0.01230 Eigenvalues --- 0.01303 0.01435 0.02318 0.02412 0.02680 Eigenvalues --- 0.03562 0.03769 0.03917 0.04218 0.04328 Eigenvalues --- 0.04682 0.05375 0.05587 0.05720 0.06274 Eigenvalues --- 0.07000 0.07753 0.08421 0.08557 0.09939 Eigenvalues --- 0.10922 0.15238 0.19073 0.20572 0.21159 Eigenvalues --- 0.26915 0.30252 0.30703 0.30932 0.31125 Eigenvalues --- 0.31159 0.31509 0.38541 0.40855 0.41288 Eigenvalues --- 0.41381 0.43660 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R8 R5 1 0.59787 0.58077 0.26298 -0.24273 -0.20750 R3 D18 D20 A23 A29 1 -0.20216 0.09684 -0.09211 -0.07918 -0.07503 RFO step: Lambda0=1.504307568D-04 Lambda=-5.12994455D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.757 Iteration 1 RMS(Cart)= 0.05983806 RMS(Int)= 0.00291590 Iteration 2 RMS(Cart)= 0.00249657 RMS(Int)= 0.00201194 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00201193 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00201193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73364 -0.00613 0.00000 -0.03818 -0.03708 2.69656 R2 2.05378 -0.00482 0.00000 -0.01073 -0.01073 2.04304 R3 2.63299 -0.02102 0.00000 -0.05450 -0.05402 2.57897 R4 2.05388 -0.00494 0.00000 -0.01135 -0.01135 2.04252 R5 2.62641 -0.01827 0.00000 -0.03766 -0.03705 2.58936 R6 2.05000 -0.00529 0.00000 -0.01062 -0.01062 2.03938 R7 2.04811 -0.00552 0.00000 -0.01153 -0.01153 2.03658 R8 2.62932 -0.01155 0.00000 -0.01602 -0.01712 2.61220 R9 4.47957 -0.01048 0.00000 -0.07560 -0.07582 4.40375 R10 2.04919 -0.00508 0.00000 -0.00968 -0.00968 2.03951 R11 2.04695 -0.00534 0.00000 -0.01072 -0.01072 2.03623 R12 4.52845 -0.01031 0.00000 -0.10148 -0.10193 4.42652 R13 2.02854 0.00078 0.00000 -0.00022 -0.00022 2.02832 R14 2.03305 0.00186 0.00000 0.00035 0.00035 2.03340 R15 2.02909 0.00067 0.00000 -0.00129 -0.00129 2.02780 R16 2.03389 0.00175 0.00000 -0.00035 -0.00035 2.03354 A1 1.96007 -0.00106 0.00000 0.02977 0.02496 1.98504 A2 2.05389 0.00968 0.00000 0.03916 0.03808 2.09197 A3 1.99475 0.00449 0.00000 0.03567 0.03102 2.02577 A4 1.96131 -0.00090 0.00000 0.02878 0.02400 1.98531 A5 2.04945 0.00998 0.00000 0.04109 0.04013 2.08959 A6 1.99851 0.00402 0.00000 0.03453 0.02973 2.02824 A7 1.94939 0.00262 0.00000 0.02970 0.02356 1.97295 A8 2.04042 0.00664 0.00000 0.03766 0.03622 2.07664 A9 1.77206 -0.01039 0.00000 -0.07410 -0.07340 1.69866 A10 2.01617 0.00303 0.00000 0.03300 0.03141 2.04757 A11 1.76955 -0.01008 0.00000 -0.07338 -0.07282 1.69672 A12 1.87427 0.00338 0.00000 0.00998 0.00975 1.88402 A13 2.03564 0.00622 0.00000 0.03702 0.03639 2.07202 A14 2.01840 0.00269 0.00000 0.03142 0.03057 2.04897 A15 1.83811 0.00561 0.00000 0.02973 0.02929 1.86740 A16 1.95787 0.00286 0.00000 0.03027 0.02291 1.98078 A17 1.80855 -0.01108 0.00000 -0.08534 -0.08501 1.72354 A18 1.76347 -0.01104 0.00000 -0.08120 -0.08092 1.68254 A19 1.83695 -0.01658 0.00000 -0.06283 -0.06116 1.77579 A20 2.03971 0.00635 0.00000 0.03386 0.02834 2.06805 A21 2.05330 0.00831 0.00000 0.03471 0.03302 2.08631 A22 1.72307 -0.00629 0.00000 -0.07361 -0.07301 1.65006 A23 1.79779 0.00279 0.00000 0.01053 0.01057 1.80836 A24 1.95512 -0.00048 0.00000 0.01924 0.01738 1.97250 A25 1.85202 -0.01700 0.00000 -0.06139 -0.05963 1.79238 A26 2.03884 0.00679 0.00000 0.04063 0.03491 2.07375 A27 2.04497 0.00887 0.00000 0.03645 0.03416 2.07913 A28 1.70053 -0.00643 0.00000 -0.07648 -0.07563 1.62490 A29 1.82628 0.00205 0.00000 -0.00088 -0.00069 1.82560 A30 1.94844 -0.00016 0.00000 0.02234 0.01962 1.96806 D1 0.01087 -0.00020 0.00000 -0.00171 -0.00177 0.00910 D2 2.38399 0.01644 0.00000 0.13351 0.13471 2.51870 D3 -2.35980 -0.01703 0.00000 -0.13783 -0.13918 -2.49898 D4 0.01332 -0.00040 0.00000 -0.00261 -0.00270 0.01062 D5 1.06030 0.00084 0.00000 -0.00040 0.00079 1.06109 D6 -0.81196 0.01603 0.00000 0.11157 0.11393 -0.69803 D7 3.09108 -0.00362 0.00000 -0.02444 -0.02432 3.06675 D8 -1.29565 -0.01403 0.00000 -0.13670 -0.13725 -1.43290 D9 3.11528 0.00115 0.00000 -0.02473 -0.02411 3.09117 D10 0.73513 -0.01850 0.00000 -0.16074 -0.16236 0.57277 D11 -1.08756 -0.00088 0.00000 0.00598 0.00449 -1.08307 D12 0.80302 -0.01594 0.00000 -0.10687 -0.10897 0.69405 D13 -3.07657 0.00274 0.00000 0.01803 0.01763 -3.05894 D14 1.26972 0.01409 0.00000 0.14166 0.14194 1.41166 D15 -3.12289 -0.00097 0.00000 0.02882 0.02848 -3.09440 D16 -0.71929 0.01771 0.00000 0.15371 0.15508 -0.56421 D17 -0.01109 -0.00002 0.00000 -0.00193 -0.00179 -0.01288 D18 2.34808 0.01522 0.00000 0.12883 0.13032 2.47840 D19 -2.00491 0.00663 0.00000 0.06408 0.06488 -1.94003 D20 -2.35945 -0.01562 0.00000 -0.13310 -0.13455 -2.49400 D21 -0.00028 -0.00038 0.00000 -0.00234 -0.00244 -0.00272 D22 1.92992 -0.00897 0.00000 -0.06709 -0.06788 1.86204 D23 1.96451 -0.00701 0.00000 -0.06688 -0.06749 1.89701 D24 -1.95951 0.00823 0.00000 0.06388 0.06462 -1.89489 D25 -0.02931 -0.00036 0.00000 -0.00087 -0.00082 -0.03014 D26 3.13142 -0.00119 0.00000 -0.01775 -0.01764 3.11378 D27 1.01877 0.00015 0.00000 -0.00293 -0.00547 1.01330 D28 -0.99072 0.00194 0.00000 -0.00223 -0.00330 -0.99402 D29 -1.14101 -0.00493 0.00000 -0.03311 -0.03069 -1.17171 D30 3.02952 -0.00359 0.00000 -0.01830 -0.01853 3.01099 D31 1.02003 -0.00179 0.00000 -0.01760 -0.01635 1.00367 D32 0.98080 -0.00500 0.00000 -0.02752 -0.02636 0.95443 D33 -1.13186 -0.00366 0.00000 -0.01270 -0.01420 -1.14605 D34 -3.14135 -0.00186 0.00000 -0.01200 -0.01202 3.12982 D35 -0.91590 0.00433 0.00000 0.01966 0.01870 -0.89720 D36 1.19154 0.00357 0.00000 0.01243 0.01378 1.20532 D37 -3.08916 0.00171 0.00000 0.00944 0.00948 -3.07968 D38 -3.06262 0.00000 0.00000 0.00498 0.00577 -3.05685 D39 -0.95518 -0.00076 0.00000 -0.00224 0.00085 -0.95433 D40 1.04731 -0.00262 0.00000 -0.00524 -0.00346 1.04385 D41 1.19082 0.00470 0.00000 0.03077 0.02786 1.21868 D42 -2.98493 0.00394 0.00000 0.02355 0.02294 -2.96199 D43 -0.98244 0.00207 0.00000 0.02055 0.01863 -0.96380 Item Value Threshold Converged? Maximum Force 0.021017 0.000015 NO RMS Force 0.008279 0.000010 NO Maximum Displacement 0.177839 0.000060 NO RMS Displacement 0.060093 0.000040 NO Predicted change in Energy=-3.175154D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330424 -0.099847 0.441629 2 6 0 -0.837899 1.233647 0.419856 3 1 0 -0.803882 -0.733644 1.178505 4 1 0 -1.614486 1.415837 1.149219 5 6 0 1.496091 2.132054 1.953964 6 1 0 2.135836 2.953292 1.669450 7 1 0 0.797167 2.391787 2.732105 8 6 0 2.017112 0.851795 1.970686 9 1 0 3.048259 0.707796 1.686425 10 1 0 1.693920 0.195235 2.761595 11 6 0 0.010170 2.279244 0.164838 12 1 0 0.767489 2.153016 -0.585224 13 1 0 -0.358843 3.288260 0.224493 14 6 0 0.997352 -0.325276 0.220972 15 1 0 1.500501 0.246720 -0.534757 16 1 0 1.380184 -1.327144 0.308721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426959 0.000000 3 H 1.081132 2.108776 0.000000 4 H 2.108743 1.080856 2.297434 0.000000 5 C 3.256485 2.933961 3.755454 3.291849 0.000000 6 H 4.112377 3.655375 4.740935 4.086481 1.079192 7 H 3.567349 3.059612 3.839967 3.045337 1.077710 8 C 2.958811 3.271387 3.331543 3.765828 1.382319 9 H 3.690163 4.121036 4.144240 4.746694 2.123515 10 H 3.093103 3.601687 3.099679 3.877522 2.107765 11 C 2.419234 1.370230 3.281417 2.086621 2.330364 12 H 2.708363 2.105397 3.729980 3.037356 2.641737 13 H 3.395176 2.118749 4.157392 2.436745 2.787231 14 C 1.364733 2.416183 2.080403 3.273349 3.048027 15 H 2.103741 2.711720 3.034232 3.729042 3.122217 16 H 2.109527 3.389675 2.424647 4.147099 3.832273 6 7 8 9 10 6 H 0.000000 7 H 1.799044 0.000000 8 C 2.126295 2.107035 0.000000 9 H 2.423852 2.999448 1.079261 0.000000 10 H 2.999158 2.372736 1.077525 1.803592 0.000000 11 C 2.690103 2.687544 3.053934 3.743616 3.731120 12 H 2.756152 3.326044 3.128484 3.528592 3.986525 13 H 2.902331 2.903126 3.825011 4.517121 4.496390 14 C 3.760751 3.705171 2.342415 2.724153 2.685312 15 H 3.547917 3.970942 2.628736 2.746233 3.302424 16 H 4.554639 4.476958 2.813465 2.970105 2.903905 11 12 13 14 15 11 C 0.000000 12 H 1.073339 0.000000 13 H 1.076031 1.792496 0.000000 14 C 2.785894 2.616242 3.859653 0.000000 15 H 2.615659 2.042993 3.644802 1.073064 0.000000 16 H 3.860528 3.645003 4.932876 1.076104 1.789687 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 1.339460 0.710857 0.342872 2 6 0 1.333391 -0.716089 0.342610 3 1 0 1.478337 1.145239 1.323113 4 1 0 1.459596 -1.152118 1.323529 5 6 0 -1.596534 -0.689708 0.191047 6 1 0 -2.176029 -1.231387 -0.540679 7 1 0 -1.581081 -1.169363 1.156009 8 6 0 -1.614228 0.692335 0.169814 9 1 0 -2.198983 1.191907 -0.587348 10 1 0 -1.614059 1.202851 1.118726 11 6 0 0.509193 -1.391832 -0.518551 12 1 0 0.392381 -1.015305 -1.516870 13 1 0 0.450035 -2.464849 -0.463997 14 6 0 0.516404 1.394018 -0.504692 15 1 0 0.384326 1.027635 -1.504585 16 1 0 0.479356 2.467908 -0.446491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4046773 3.3140818 2.2573196 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 223.7038066415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.85D-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= 0.999982 0.000931 -0.005520 0.002035 Ang= 0.68 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19590859. 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(RHF) = -232.857953270 A.U. after 16 cycles NFock= 16 Conv=0.44D-09 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011893338 0.018145508 0.030791812 2 6 0.024043178 -0.000138235 0.028765268 3 1 -0.007555375 -0.008899180 -0.014440346 4 1 -0.011607193 0.001443804 -0.014508217 5 6 0.019702893 -0.014236040 0.016728479 6 1 -0.005627996 -0.001844385 -0.010854019 7 1 -0.007483574 -0.000230136 -0.009551048 8 6 0.002839915 0.024776440 0.015317617 9 1 -0.005505837 -0.003648162 -0.010599654 10 1 -0.005072120 -0.005164291 -0.009329071 11 6 -0.023293723 0.001627222 -0.023178075 12 1 0.006423648 0.001996738 0.005528855 13 1 0.002430281 0.001222845 0.007583643 14 6 -0.010195875 -0.019228341 -0.025906265 15 1 0.005730820 0.003196270 0.005373080 16 1 0.003277620 0.000979943 0.008277941 ------------------------------------------------------------------- Cartesian Forces: Max 0.030791812 RMS 0.013196832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013057047 RMS 0.004770878 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.13197 0.00016 0.00349 0.00678 0.01206 Eigenvalues --- 0.01292 0.01415 0.02272 0.02402 0.02544 Eigenvalues --- 0.03509 0.03651 0.03880 0.04199 0.04342 Eigenvalues --- 0.04733 0.05325 0.05408 0.05622 0.06092 Eigenvalues --- 0.06904 0.07569 0.08365 0.08483 0.09730 Eigenvalues --- 0.10614 0.15087 0.18867 0.20454 0.21157 Eigenvalues --- 0.27387 0.30252 0.30703 0.30931 0.31155 Eigenvalues --- 0.31164 0.31479 0.38481 0.40853 0.41284 Eigenvalues --- 0.41376 0.43594 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R8 R5 1 0.58544 0.57441 0.25998 -0.24167 -0.20939 R3 D18 D20 A23 A29 1 -0.20887 0.11649 -0.11249 -0.07801 -0.07676 RFO step: Lambda0=7.960241728D-04 Lambda=-2.73028826D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.06496009 RMS(Int)= 0.00362372 Iteration 2 RMS(Cart)= 0.00308537 RMS(Int)= 0.00172244 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00172243 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00172243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69656 0.00101 0.00000 -0.04898 -0.04852 2.64804 R2 2.04304 -0.00132 0.00000 -0.00630 -0.00630 2.03675 R3 2.57897 0.00022 0.00000 0.06329 0.06358 2.64255 R4 2.04252 -0.00121 0.00000 -0.00528 -0.00528 2.03724 R5 2.58936 -0.00531 0.00000 0.01104 0.01122 2.60058 R6 2.03938 -0.00188 0.00000 -0.00506 -0.00506 2.03432 R7 2.03658 -0.00210 0.00000 -0.00662 -0.00662 2.02996 R8 2.61220 -0.01214 0.00000 -0.02481 -0.02527 2.58694 R9 4.40375 -0.00177 0.00000 -0.11424 -0.11456 4.28919 R10 2.03951 -0.00198 0.00000 -0.00612 -0.00612 2.03338 R11 2.03623 -0.00218 0.00000 -0.00756 -0.00756 2.02867 R12 4.42652 -0.00191 0.00000 -0.11932 -0.11929 4.30723 R13 2.02832 0.00043 0.00000 -0.00227 -0.00227 2.02605 R14 2.03340 0.00073 0.00000 -0.00018 -0.00018 2.03322 R15 2.02780 0.00061 0.00000 -0.00089 -0.00089 2.02691 R16 2.03354 0.00093 0.00000 0.00003 0.00003 2.03357 A1 1.98504 0.00029 0.00000 0.04517 0.04000 2.02504 A2 2.09197 0.00299 0.00000 0.02474 0.02322 2.11519 A3 2.02577 0.00307 0.00000 0.02318 0.01744 2.04321 A4 1.98531 0.00043 0.00000 0.04566 0.04032 2.02563 A5 2.08959 0.00351 0.00000 0.02120 0.01953 2.10911 A6 2.02824 0.00240 0.00000 0.02682 0.02130 2.04954 A7 1.97295 0.00137 0.00000 0.02281 0.01824 1.99120 A8 2.07664 0.00267 0.00000 0.02308 0.02139 2.09802 A9 1.69866 -0.00644 0.00000 -0.06901 -0.06848 1.63018 A10 2.04757 0.00229 0.00000 0.02665 0.02573 2.07331 A11 1.69672 -0.00696 0.00000 -0.06048 -0.05996 1.63676 A12 1.88402 0.00277 0.00000 0.01050 0.01039 1.89441 A13 2.07202 0.00303 0.00000 0.02821 0.02702 2.09904 A14 2.04897 0.00197 0.00000 0.02851 0.02804 2.07702 A15 1.86740 0.00348 0.00000 0.03376 0.03402 1.90143 A16 1.98078 0.00116 0.00000 0.01931 0.01275 1.99353 A17 1.72354 -0.00735 0.00000 -0.09211 -0.09174 1.63180 A18 1.68254 -0.00662 0.00000 -0.06948 -0.06942 1.61312 A19 1.77579 -0.00604 0.00000 -0.01433 -0.01318 1.76261 A20 2.06805 0.00340 0.00000 0.02720 0.02465 2.09270 A21 2.08631 0.00289 0.00000 0.01167 0.01038 2.09669 A22 1.65006 -0.00639 0.00000 -0.09644 -0.09637 1.55369 A23 1.80836 0.00109 0.00000 0.01401 0.01397 1.82233 A24 1.97250 0.00026 0.00000 0.01560 0.01441 1.98691 A25 1.79238 -0.00742 0.00000 -0.03528 -0.03412 1.75827 A26 2.07375 0.00306 0.00000 0.01799 0.01500 2.08875 A27 2.07913 0.00395 0.00000 0.01303 0.01201 2.09114 A28 1.62490 -0.00567 0.00000 -0.07723 -0.07728 1.54763 A29 1.82560 0.00081 0.00000 0.02450 0.02428 1.84987 A30 1.96806 0.00023 0.00000 0.02028 0.01991 1.98797 D1 0.00910 -0.00006 0.00000 -0.00850 -0.00830 0.00080 D2 2.51870 0.01054 0.00000 0.14663 0.14867 2.66737 D3 -2.49898 -0.01094 0.00000 -0.16138 -0.16308 -2.66206 D4 0.01062 -0.00034 0.00000 -0.00625 -0.00611 0.00451 D5 1.06109 -0.00058 0.00000 -0.02262 -0.02236 1.03873 D6 -0.69803 0.00962 0.00000 0.08450 0.08492 -0.61311 D7 3.06675 -0.00289 0.00000 -0.01070 -0.01068 3.05607 D8 -1.43290 -0.01074 0.00000 -0.18651 -0.18650 -1.61939 D9 3.09117 -0.00054 0.00000 -0.07939 -0.07922 3.01195 D10 0.57277 -0.01306 0.00000 -0.17459 -0.17482 0.39795 D11 -1.08307 0.00068 0.00000 0.02124 0.02141 -1.06166 D12 0.69405 -0.00938 0.00000 -0.09261 -0.09321 0.60085 D13 -3.05894 0.00223 0.00000 0.00848 0.00856 -3.05038 D14 1.41166 0.01086 0.00000 0.18646 0.18701 1.59867 D15 -3.09440 0.00080 0.00000 0.07261 0.07239 -3.02201 D16 -0.56421 0.01241 0.00000 0.17371 0.17416 -0.39005 D17 -0.01288 0.00002 0.00000 -0.00265 -0.00254 -0.01542 D18 2.47840 0.01018 0.00000 0.12462 0.12541 2.60381 D19 -1.94003 0.00522 0.00000 0.07463 0.07530 -1.86473 D20 -2.49400 -0.01036 0.00000 -0.12436 -0.12519 -2.61919 D21 -0.00272 -0.00020 0.00000 0.00291 0.00276 0.00004 D22 1.86204 -0.00516 0.00000 -0.04707 -0.04735 1.81469 D23 1.89701 -0.00474 0.00000 -0.07006 -0.07062 1.82639 D24 -1.89489 0.00542 0.00000 0.05720 0.05733 -1.83756 D25 -0.03014 0.00047 0.00000 0.00722 0.00722 -0.02292 D26 3.11378 -0.00054 0.00000 -0.02665 -0.02651 3.08727 D27 1.01330 -0.00096 0.00000 -0.02425 -0.02574 0.98756 D28 -0.99402 0.00049 0.00000 -0.01407 -0.01497 -1.00899 D29 -1.17171 -0.00179 0.00000 -0.02887 -0.02694 -1.19865 D30 3.01099 -0.00221 0.00000 -0.02646 -0.02616 2.98483 D31 1.00367 -0.00077 0.00000 -0.01629 -0.01540 0.98828 D32 0.95443 -0.00148 0.00000 -0.02348 -0.02220 0.93223 D33 -1.14605 -0.00190 0.00000 -0.02107 -0.02142 -1.16747 D34 3.12982 -0.00046 0.00000 -0.01090 -0.01066 3.11916 D35 -0.89720 0.00177 0.00000 0.02509 0.02358 -0.87362 D36 1.20532 0.00185 0.00000 0.01432 0.01508 1.22040 D37 -3.07968 0.00047 0.00000 0.01595 0.01559 -3.06410 D38 -3.05685 0.00049 0.00000 0.02380 0.02427 -3.03258 D39 -0.95433 0.00057 0.00000 0.01302 0.01576 -0.93856 D40 1.04385 -0.00080 0.00000 0.01465 0.01627 1.06013 D41 1.21868 0.00221 0.00000 0.03737 0.03431 1.25299 D42 -2.96199 0.00229 0.00000 0.02660 0.02581 -2.93618 D43 -0.96380 0.00091 0.00000 0.02822 0.02632 -0.93748 Item Value Threshold Converged? Maximum Force 0.013057 0.000015 NO RMS Force 0.004771 0.000010 NO Maximum Displacement 0.205565 0.000060 NO RMS Displacement 0.065058 0.000040 NO Predicted change in Energy=-1.777285D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317193 -0.075116 0.501965 2 6 0 -0.813771 1.235030 0.479060 3 1 0 -0.851108 -0.772377 1.126799 4 1 0 -1.682619 1.422927 1.088990 5 6 0 1.497548 2.130957 1.925302 6 1 0 2.096721 2.952885 1.572731 7 1 0 0.774615 2.403847 2.671509 8 6 0 2.008266 0.860885 1.935428 9 1 0 3.005958 0.674673 1.578000 10 1 0 1.673936 0.171391 2.687276 11 6 0 0.016673 2.299777 0.213508 12 1 0 0.829215 2.184784 -0.476444 13 1 0 -0.357248 3.306372 0.281194 14 6 0 1.034398 -0.341619 0.261893 15 1 0 1.575360 0.254214 -0.447192 16 1 0 1.407796 -1.345859 0.362457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401284 0.000000 3 H 1.077801 2.109654 0.000000 4 H 2.110242 1.078062 2.347807 0.000000 5 C 3.191540 2.869930 3.818787 3.363657 0.000000 6 H 4.017750 3.552197 4.771386 4.105873 1.076513 7 H 3.470479 2.948888 3.888124 3.082949 1.074209 8 C 2.887676 3.197638 3.390788 3.828183 1.368947 9 H 3.572586 4.013976 4.144212 4.773026 2.125249 10 H 2.966638 3.492311 3.114744 3.922668 2.109885 11 C 2.415531 1.376169 3.320432 2.103077 2.269742 12 H 2.716374 2.124718 3.760143 3.056194 2.493582 13 H 3.388924 2.130264 4.194656 2.440596 2.743166 14 C 1.398376 2.438998 2.118666 3.343635 3.015803 15 H 2.142689 2.743700 3.069052 3.786842 3.026045 16 H 2.147053 3.407337 2.452702 4.212445 3.812976 6 7 8 9 10 6 H 0.000000 7 H 1.804638 0.000000 8 C 2.125050 2.108184 0.000000 9 H 2.452956 3.027325 1.076020 0.000000 10 H 3.026164 2.406842 1.073525 1.805012 0.000000 11 C 2.569170 2.574310 3.000309 3.665873 3.660065 12 H 2.528966 3.156038 2.993325 3.352520 3.844012 13 H 2.795529 2.794507 3.783193 4.463037 4.443315 14 C 3.701430 3.662147 2.279288 2.579154 2.560209 15 H 3.410973 3.871487 2.496465 2.514916 3.137112 16 H 4.518692 4.448925 2.775702 2.848546 2.788845 11 12 13 14 15 11 C 0.000000 12 H 1.072139 0.000000 13 H 1.075934 1.799908 0.000000 14 C 2.831090 2.640067 3.904470 0.000000 15 H 2.655251 2.069950 3.685267 1.072594 0.000000 16 H 3.904877 3.674772 4.976468 1.076122 1.801067 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 1.321678 0.685553 0.323425 2 6 0 1.308027 -0.715612 0.311223 3 1 0 1.630331 1.147463 1.247019 4 1 0 1.606710 -1.200138 1.226778 5 6 0 -1.560213 -0.681807 0.218751 6 1 0 -2.104363 -1.231940 -0.529671 7 1 0 -1.475528 -1.190016 1.161342 8 6 0 -1.563598 0.687074 0.205718 9 1 0 -2.098185 1.220814 -0.560544 10 1 0 -1.481661 1.216684 1.135909 11 6 0 0.458917 -1.405681 -0.523438 12 1 0 0.223840 -1.010744 -1.492068 13 1 0 0.397140 -2.478214 -0.464368 14 6 0 0.472254 1.425320 -0.505236 15 1 0 0.235029 1.059164 -1.485089 16 1 0 0.444292 2.497850 -0.421966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3752446 3.4788635 2.3104908 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 225.3082316897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-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= 0.999874 -0.003234 -0.015418 0.002067 Ang= -1.82 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19590991. 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(RHF) = -232.873301825 A.U. after 16 cycles NFock= 16 Conv=0.84D-09 -V/T= 2.0008 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 0.036304097 -0.005295786 0.011007222 2 6 0.013868353 0.011622050 0.014344172 3 1 -0.003959588 -0.005434870 -0.009158837 4 1 -0.006517757 0.000720094 -0.009421701 5 6 0.006955759 0.001789858 0.008565411 6 1 -0.001858611 -0.001385072 -0.005060636 7 1 -0.002974401 -0.000002912 -0.003529209 8 6 0.005385313 0.002479153 0.008014595 9 1 -0.001891815 -0.000379305 -0.004731542 10 1 -0.001873146 -0.001882847 -0.002809081 11 6 -0.014070397 -0.004793625 -0.011450066 12 1 0.001431116 0.001169734 0.001407635 13 1 0.000973611 0.000343620 0.004615717 14 6 -0.034239492 0.000138902 -0.008738386 15 1 0.001579156 0.000045891 0.001602616 16 1 0.000887803 0.000865114 0.005342091 ------------------------------------------------------------------- Cartesian Forces: Max 0.036304097 RMS 0.009401442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028511858 RMS 0.003927574 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 --- -0.12753 -0.00003 0.00326 0.00562 0.00956 Eigenvalues --- 0.01280 0.01406 0.01896 0.02399 0.02519 Eigenvalues --- 0.03448 0.03671 0.03754 0.04153 0.04277 Eigenvalues --- 0.04852 0.05147 0.05488 0.05705 0.06059 Eigenvalues --- 0.06798 0.07502 0.08209 0.08326 0.09495 Eigenvalues --- 0.10262 0.15312 0.18657 0.20462 0.21436 Eigenvalues --- 0.28471 0.30252 0.30703 0.30934 0.31155 Eigenvalues --- 0.31176 0.31474 0.38405 0.40852 0.41282 Eigenvalues --- 0.41374 0.43537 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R8 R5 1 -0.56598 -0.55662 -0.24904 0.24854 0.20481 R3 D18 D20 A22 D16 1 0.18451 -0.14830 0.14368 0.09812 -0.09523 RFO step: Lambda0=2.120675336D-03 Lambda=-1.60544667D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.05879749 RMS(Int)= 0.00312502 Iteration 2 RMS(Cart)= 0.00288980 RMS(Int)= 0.00096496 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00096496 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64804 0.00807 0.00000 -0.00676 -0.00655 2.64149 R2 2.03675 0.00017 0.00000 -0.00132 -0.00132 2.03543 R3 2.64255 -0.02851 0.00000 -0.11774 -0.11739 2.52516 R4 2.03724 0.00005 0.00000 -0.00252 -0.00252 2.03472 R5 2.60058 -0.00919 0.00000 0.01894 0.01882 2.61940 R6 2.03432 -0.00043 0.00000 -0.00119 -0.00119 2.03313 R7 2.02996 -0.00045 0.00000 -0.00160 -0.00160 2.02836 R8 2.58694 0.00152 0.00000 0.06410 0.06388 2.65081 R9 4.28919 0.00139 0.00000 -0.15671 -0.15708 4.13211 R10 2.03338 -0.00012 0.00000 0.00221 0.00221 2.03559 R11 2.02867 -0.00017 0.00000 0.00171 0.00171 2.03038 R12 4.30723 0.00212 0.00000 -0.15071 -0.15047 4.15676 R13 2.02605 0.00005 0.00000 0.00135 0.00135 2.02740 R14 2.03322 0.00027 0.00000 0.00094 0.00094 2.03416 R15 2.02691 -0.00024 0.00000 -0.00388 -0.00388 2.02303 R16 2.03357 0.00000 0.00000 -0.00145 -0.00145 2.03213 A1 2.02504 0.00065 0.00000 0.02939 0.02567 2.05071 A2 2.11519 0.00159 0.00000 -0.01022 -0.01071 2.10448 A3 2.04321 0.00039 0.00000 0.03689 0.03338 2.07659 A4 2.02563 0.00082 0.00000 0.03383 0.03033 2.05595 A5 2.10911 0.00063 0.00000 0.01411 0.01284 2.12195 A6 2.04954 0.00112 0.00000 0.00980 0.00596 2.05550 A7 1.99120 0.00039 0.00000 0.01949 0.01894 2.01014 A8 2.09802 0.00163 0.00000 -0.00624 -0.00643 2.09159 A9 1.63018 -0.00260 0.00000 -0.04205 -0.04185 1.58833 A10 2.07331 0.00027 0.00000 0.00414 0.00441 2.07772 A11 1.63676 -0.00065 0.00000 -0.01131 -0.01124 1.62552 A12 1.89441 -0.00124 0.00000 0.01970 0.01930 1.91371 A13 2.09904 0.00038 0.00000 -0.02407 -0.02460 2.07444 A14 2.07702 0.00120 0.00000 -0.01252 -0.01196 2.06505 A15 1.90143 -0.00103 0.00000 -0.02355 -0.02360 1.87782 A16 1.99353 0.00035 0.00000 0.03444 0.03426 2.02779 A17 1.63180 -0.00085 0.00000 0.00251 0.00184 1.63365 A18 1.61312 -0.00204 0.00000 0.03389 0.03377 1.64689 A19 1.76261 -0.00124 0.00000 0.00614 0.00595 1.76856 A20 2.09270 -0.00007 0.00000 0.00862 0.00887 2.10156 A21 2.09669 0.00167 0.00000 -0.00916 -0.00958 2.08711 A22 1.55369 -0.00221 0.00000 -0.03289 -0.03279 1.52090 A23 1.82233 -0.00059 0.00000 0.02323 0.02344 1.84577 A24 1.98691 0.00026 0.00000 0.00204 0.00225 1.98917 A25 1.75827 0.00190 0.00000 0.04737 0.04882 1.80708 A26 2.08875 0.00113 0.00000 0.03452 0.03532 2.12407 A27 2.09114 -0.00014 0.00000 0.00214 0.00172 2.09286 A28 1.54763 -0.00323 0.00000 -0.06909 -0.07013 1.47750 A29 1.84987 -0.00215 0.00000 -0.04657 -0.04710 1.80278 A30 1.98797 0.00070 0.00000 -0.00397 -0.00700 1.98097 D1 0.00080 -0.00020 0.00000 0.00484 0.00418 0.00498 D2 2.66737 0.00588 0.00000 0.13730 0.13796 2.80533 D3 -2.66206 -0.00618 0.00000 -0.13144 -0.13222 -2.79428 D4 0.00451 -0.00011 0.00000 0.00102 0.00156 0.00607 D5 1.03873 0.00072 0.00000 -0.00978 -0.00947 1.02926 D6 -0.61311 0.00313 0.00000 0.03542 0.03549 -0.57762 D7 3.05607 -0.00066 0.00000 -0.03258 -0.03209 3.02399 D8 -1.61939 -0.00540 0.00000 -0.14528 -0.14562 -1.76501 D9 3.01195 -0.00299 0.00000 -0.10008 -0.10066 2.91129 D10 0.39795 -0.00678 0.00000 -0.16808 -0.16824 0.22972 D11 -1.06166 -0.00039 0.00000 0.03043 0.03066 -1.03100 D12 0.60085 -0.00375 0.00000 -0.00258 -0.00239 0.59846 D13 -3.05038 0.00046 0.00000 0.00131 0.00167 -3.04871 D14 1.59867 0.00569 0.00000 0.17092 0.17077 1.76943 D15 -3.02201 0.00233 0.00000 0.13790 0.13772 -2.88429 D16 -0.39005 0.00653 0.00000 0.14180 0.14178 -0.24827 D17 -0.01542 0.00016 0.00000 0.01140 0.01162 -0.00380 D18 2.60381 0.00439 0.00000 0.01687 0.01685 2.62067 D19 -1.86473 0.00177 0.00000 0.03742 0.03751 -1.82721 D20 -2.61919 -0.00466 0.00000 -0.03021 -0.03008 -2.64926 D21 0.00004 -0.00043 0.00000 -0.02473 -0.02484 -0.02480 D22 1.81469 -0.00305 0.00000 -0.00418 -0.00418 1.81050 D23 1.82639 -0.00317 0.00000 -0.03122 -0.03116 1.79524 D24 -1.83756 0.00106 0.00000 -0.02575 -0.02592 -1.86349 D25 -0.02292 -0.00156 0.00000 -0.00519 -0.00526 -0.02818 D26 3.08727 -0.00171 0.00000 -0.05779 -0.05771 3.02955 D27 0.98756 -0.00105 0.00000 -0.06011 -0.06038 0.92718 D28 -1.00899 -0.00066 0.00000 -0.05547 -0.05551 -1.06450 D29 -1.19865 -0.00164 0.00000 -0.04343 -0.04301 -1.24166 D30 2.98483 -0.00098 0.00000 -0.04575 -0.04567 2.93916 D31 0.98828 -0.00058 0.00000 -0.04111 -0.04080 0.94748 D32 0.93223 -0.00198 0.00000 -0.03817 -0.03760 0.89464 D33 -1.16747 -0.00132 0.00000 -0.04049 -0.04026 -1.20774 D34 3.11916 -0.00093 0.00000 -0.03585 -0.03539 3.08377 D35 -0.87362 -0.00012 0.00000 -0.00467 -0.00516 -0.87878 D36 1.22040 0.00054 0.00000 0.02029 0.01885 1.23924 D37 -3.06410 0.00006 0.00000 -0.00979 -0.00904 -3.07313 D38 -3.03258 0.00016 0.00000 0.02778 0.02764 -3.00494 D39 -0.93856 0.00081 0.00000 0.05274 0.05165 -0.88692 D40 1.06013 0.00034 0.00000 0.02266 0.02377 1.08389 D41 1.25299 0.00004 0.00000 -0.00992 -0.01030 1.24269 D42 -2.93618 0.00070 0.00000 0.01503 0.01371 -2.92247 D43 -0.93748 0.00022 0.00000 -0.01505 -0.01417 -0.95166 Item Value Threshold Converged? Maximum Force 0.028512 0.000015 NO RMS Force 0.003928 0.000010 NO Maximum Displacement 0.190390 0.000060 NO RMS Displacement 0.058866 0.000040 NO Predicted change in Energy=-8.739930D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289728 -0.080064 0.532875 2 6 0 -0.787785 1.225869 0.513620 3 1 0 -0.880356 -0.830258 1.031389 4 1 0 -1.729876 1.411218 1.000911 5 6 0 1.493096 2.128893 1.883223 6 1 0 2.079493 2.931728 1.471981 7 1 0 0.783712 2.419955 2.634333 8 6 0 2.011841 0.825766 1.904918 9 1 0 2.995594 0.651055 1.502371 10 1 0 1.697257 0.164982 2.691555 11 6 0 0.035153 2.312984 0.264020 12 1 0 0.859951 2.224845 -0.416388 13 1 0 -0.363290 3.309958 0.341440 14 6 0 1.007446 -0.316140 0.315655 15 1 0 1.586282 0.291683 -0.348847 16 1 0 1.399757 -1.309701 0.439422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397817 0.000000 3 H 1.077102 2.122337 0.000000 4 H 2.125325 1.076727 2.397254 0.000000 5 C 3.143468 2.809570 3.887862 3.417759 0.000000 6 H 3.945380 3.471267 4.807013 4.128577 1.075884 7 H 3.437805 2.897045 3.987786 3.162869 1.073364 8 C 2.828471 3.151777 3.445326 3.893639 1.402750 9 H 3.502542 3.952468 4.176016 4.812419 2.141624 10 H 2.944156 3.470492 3.223467 4.019530 2.133549 11 C 2.429920 1.386127 3.362586 2.114596 2.186619 12 H 2.745080 2.139603 3.802418 3.062340 2.387109 13 H 3.396220 2.133839 4.229040 2.430570 2.686666 14 C 1.336255 2.374835 2.083360 3.308515 2.944709 15 H 2.105954 2.693092 3.041069 3.751280 2.892431 16 H 2.091674 3.349621 2.403998 4.184886 3.730577 6 7 8 9 10 6 H 0.000000 7 H 1.814393 0.000000 8 C 2.151067 2.140512 0.000000 9 H 2.457974 3.050044 1.077190 0.000000 10 H 3.047680 2.433669 1.074429 1.826501 0.000000 11 C 2.453841 2.488005 2.968444 3.613825 3.642723 12 H 2.356460 3.057905 2.944950 3.274053 3.821443 13 H 2.718155 2.713867 3.775834 4.438426 4.433933 14 C 3.610405 3.593403 2.199662 2.509282 2.520361 15 H 3.244767 3.751403 2.354952 2.354213 3.045063 16 H 4.417912 4.371211 2.661305 2.742467 2.708376 11 12 13 14 15 11 C 0.000000 12 H 1.072854 0.000000 13 H 1.076433 1.802246 0.000000 14 C 2.803626 2.648442 3.876619 0.000000 15 H 2.620547 2.066212 3.658867 1.070542 0.000000 16 H 3.875146 3.676522 4.945623 1.075355 1.794600 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 1.302812 0.703707 0.278918 2 6 0 1.291426 -0.693988 0.293483 3 1 0 1.765469 1.205962 1.111886 4 1 0 1.740356 -1.191034 1.136542 5 6 0 -1.517550 -0.683796 0.236633 6 1 0 -2.037818 -1.234355 -0.527391 7 1 0 -1.422231 -1.189144 1.178783 8 6 0 -1.524870 0.718749 0.213797 9 1 0 -2.053384 1.223052 -0.577840 10 1 0 -1.457563 1.244081 1.148619 11 6 0 0.408635 -1.420895 -0.489865 12 1 0 0.119902 -1.061750 -1.458711 13 1 0 0.368020 -2.491965 -0.390528 14 6 0 0.449411 1.382432 -0.493492 15 1 0 0.125806 1.004381 -1.441341 16 1 0 0.392253 2.453528 -0.416858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4527722 3.6396152 2.3666024 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 227.7177438582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.16D-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= 0.999907 0.007776 -0.011176 0.000704 Ang= 1.56 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591375. 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(RHF) = -232.875941578 A.U. after 16 cycles NFock= 16 Conv=0.90D-09 -V/T= 2.0004 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 -0.038096206 0.014935644 0.014068806 2 6 0.005358384 0.008652669 0.002924783 3 1 -0.001976423 -0.001850631 -0.004319508 4 1 -0.002934805 -0.000021050 -0.004253326 5 6 0.007343230 -0.016213455 0.001784069 6 1 0.000463941 -0.001016789 0.000713536 7 1 0.001186254 0.000507073 0.000018437 8 6 -0.007132447 0.022332905 0.002202882 9 1 -0.001916499 -0.001222652 0.000517497 10 1 0.001393998 -0.001011704 -0.002149109 11 6 -0.006312598 -0.010845833 -0.001784050 12 1 -0.001593427 0.000508982 -0.001297444 13 1 0.000707980 -0.000071375 0.002769125 14 6 0.043796744 -0.012993496 -0.009122491 15 1 -0.001367570 -0.000858809 -0.003145206 16 1 0.001079442 -0.000831478 0.001072001 ------------------------------------------------------------------- Cartesian Forces: Max 0.043796744 RMS 0.010495133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041269492 RMS 0.005218641 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 --- -0.13107 -0.00737 0.00036 0.00353 0.00857 Eigenvalues --- 0.01275 0.01407 0.01736 0.02415 0.02562 Eigenvalues --- 0.03431 0.03643 0.03889 0.04136 0.04312 Eigenvalues --- 0.05001 0.05274 0.05510 0.05596 0.06221 Eigenvalues --- 0.06835 0.07332 0.08306 0.08322 0.09298 Eigenvalues --- 0.10110 0.15226 0.18577 0.20498 0.23269 Eigenvalues --- 0.30250 0.30702 0.30849 0.31015 0.31156 Eigenvalues --- 0.31432 0.35188 0.38507 0.40852 0.41289 Eigenvalues --- 0.41412 0.43512 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R8 R3 1 0.57409 0.56160 0.25151 -0.23923 -0.21220 R5 D18 D20 A22 A28 1 -0.19474 0.14559 -0.14028 -0.09220 -0.08825 RFO step: Lambda0=9.556018761D-07 Lambda=-2.00842013D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.07964888 RMS(Int)= 0.01219258 Iteration 2 RMS(Cart)= 0.00991580 RMS(Int)= 0.00176779 Iteration 3 RMS(Cart)= 0.00015187 RMS(Int)= 0.00175936 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00175936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64149 -0.00170 0.00000 -0.02713 -0.02649 2.61500 R2 2.03543 0.00037 0.00000 -0.00479 -0.00479 2.03063 R3 2.52516 0.04127 0.00000 0.18207 0.18224 2.70740 R4 2.03472 0.00064 0.00000 -0.00115 -0.00115 2.03357 R5 2.61940 -0.00868 0.00000 -0.10448 -0.10400 2.51540 R6 2.03313 -0.00078 0.00000 -0.00072 -0.00072 2.03240 R7 2.02836 -0.00063 0.00000 -0.00114 -0.00114 2.02723 R8 2.65081 -0.01705 0.00000 -0.05436 -0.05500 2.59582 R9 4.13211 0.00417 0.00000 0.00864 0.00871 4.14082 R10 2.03559 -0.00175 0.00000 -0.00529 -0.00529 2.03030 R11 2.03038 -0.00136 0.00000 -0.00376 -0.00376 2.02662 R12 4.15676 0.00145 0.00000 -0.05355 -0.05404 4.10272 R13 2.02740 -0.00044 0.00000 -0.00063 -0.00063 2.02677 R14 2.03416 -0.00013 0.00000 0.00089 0.00089 2.03505 R15 2.02303 0.00073 0.00000 0.00613 0.00613 2.02916 R16 2.03213 0.00129 0.00000 0.00395 0.00395 2.03608 A1 2.05071 0.00056 0.00000 0.06033 0.05459 2.10530 A2 2.10448 -0.00211 0.00000 0.00468 0.00282 2.10730 A3 2.07659 0.00188 0.00000 -0.01082 -0.01749 2.05909 A4 2.05595 -0.00008 0.00000 0.04240 0.03513 2.09108 A5 2.12195 -0.00075 0.00000 -0.01282 -0.01528 2.10666 A6 2.05550 0.00100 0.00000 0.02885 0.02158 2.07707 A7 2.01014 0.00016 0.00000 0.01222 0.01223 2.02237 A8 2.09159 -0.00282 0.00000 -0.03221 -0.03257 2.05902 A9 1.58833 0.00187 0.00000 0.00631 0.00530 1.59363 A10 2.07772 0.00199 0.00000 0.02529 0.02565 2.10337 A11 1.62552 -0.00309 0.00000 0.00722 0.00779 1.63331 A12 1.91371 0.00249 0.00000 -0.02189 -0.02208 1.89163 A13 2.07444 0.00108 0.00000 -0.01420 -0.01400 2.06044 A14 2.06505 -0.00007 0.00000 0.01462 0.01417 2.07922 A15 1.87782 0.00352 0.00000 0.03768 0.03666 1.91449 A16 2.02779 -0.00083 0.00000 0.00416 0.00433 2.03212 A17 1.63365 -0.00431 0.00000 -0.06994 -0.06912 1.56453 A18 1.64689 0.00012 0.00000 0.02161 0.02051 1.66739 A19 1.76856 0.00331 0.00000 0.08450 0.08703 1.85559 A20 2.10156 0.00187 0.00000 0.05071 0.05161 2.15317 A21 2.08711 -0.00247 0.00000 -0.02847 -0.02795 2.05917 A22 1.52090 -0.00142 0.00000 -0.05257 -0.05585 1.46504 A23 1.84577 -0.00128 0.00000 -0.05816 -0.05871 1.78705 A24 1.98917 0.00041 0.00000 -0.00968 -0.01189 1.97728 A25 1.80708 -0.00642 0.00000 0.00750 0.00711 1.81419 A26 2.12407 -0.00219 0.00000 -0.00729 -0.00690 2.11716 A27 2.09286 0.00275 0.00000 -0.01668 -0.01720 2.07567 A28 1.47750 0.00290 0.00000 0.00641 0.00691 1.48440 A29 1.80278 0.00308 0.00000 0.01580 0.01582 1.81860 A30 1.98097 -0.00032 0.00000 0.01205 0.01178 1.99276 D1 0.00498 0.00001 0.00000 -0.02715 -0.02523 -0.02024 D2 2.80533 0.00080 0.00000 0.17249 0.17601 2.98134 D3 -2.79428 -0.00145 0.00000 -0.19956 -0.20195 -2.99623 D4 0.00607 -0.00066 0.00000 0.00009 -0.00071 0.00536 D5 1.02926 -0.00202 0.00000 -0.04962 -0.05037 0.97889 D6 -0.57762 -0.00091 0.00000 -0.06012 -0.06125 -0.63887 D7 3.02399 -0.00144 0.00000 -0.03279 -0.03425 2.98974 D8 -1.76501 -0.00324 0.00000 -0.23829 -0.23636 -2.00137 D9 2.91129 -0.00213 0.00000 -0.24878 -0.24724 2.66405 D10 0.22972 -0.00265 0.00000 -0.22145 -0.22024 0.00948 D11 -1.03100 0.00162 0.00000 0.04266 0.04188 -0.98913 D12 0.59846 0.00237 0.00000 0.04307 0.04435 0.64281 D13 -3.04871 0.00204 0.00000 0.06821 0.06774 -2.98097 D14 1.76943 0.00220 0.00000 0.24479 0.24413 2.01357 D15 -2.88429 0.00295 0.00000 0.24520 0.24661 -2.63768 D16 -0.24827 0.00263 0.00000 0.27034 0.26999 0.02172 D17 -0.00380 -0.00055 0.00000 0.01179 0.01157 0.00778 D18 2.62067 -0.00041 0.00000 0.02248 0.02219 2.64286 D19 -1.82721 0.00197 0.00000 0.08029 0.07996 -1.74726 D20 -2.64926 0.00089 0.00000 -0.00355 -0.00362 -2.65289 D21 -0.02480 0.00103 0.00000 0.00714 0.00700 -0.01780 D22 1.81050 0.00341 0.00000 0.06495 0.06476 1.87527 D23 1.79524 0.00206 0.00000 -0.01109 -0.01149 1.78374 D24 -1.86349 0.00220 0.00000 -0.00040 -0.00087 -1.86436 D25 -0.02818 0.00458 0.00000 0.05741 0.05689 0.02871 D26 3.02955 0.00190 0.00000 -0.07210 -0.07206 2.95750 D27 0.92718 0.00008 0.00000 -0.11828 -0.11715 0.81002 D28 -1.06450 0.00016 0.00000 -0.08896 -0.09013 -1.15464 D29 -1.24166 0.00205 0.00000 -0.05908 -0.05900 -1.30066 D30 2.93916 0.00023 0.00000 -0.10527 -0.10410 2.83506 D31 0.94748 0.00030 0.00000 -0.07595 -0.07708 0.87040 D32 0.89464 0.00355 0.00000 -0.03432 -0.03384 0.86080 D33 -1.20774 0.00173 0.00000 -0.08051 -0.07894 -1.28667 D34 3.08377 0.00180 0.00000 -0.05119 -0.05192 3.03185 D35 -0.87878 0.00165 0.00000 0.02259 0.02122 -0.85756 D36 1.23924 -0.00019 0.00000 0.01681 0.01601 1.25525 D37 -3.07313 0.00010 0.00000 0.03056 0.02982 -3.04331 D38 -3.00494 0.00130 0.00000 0.05661 0.05611 -2.94884 D39 -0.88692 -0.00054 0.00000 0.05082 0.05089 -0.83602 D40 1.08389 -0.00025 0.00000 0.06457 0.06471 1.14861 D41 1.24269 0.00263 0.00000 0.05824 0.05787 1.30057 D42 -2.92247 0.00078 0.00000 0.05245 0.05266 -2.86980 D43 -0.95166 0.00108 0.00000 0.06620 0.06648 -0.88518 Item Value Threshold Converged? Maximum Force 0.041269 0.000015 NO RMS Force 0.005219 0.000010 NO Maximum Displacement 0.354659 0.000060 NO RMS Displacement 0.086095 0.000040 NO Predicted change in Energy=-1.580435D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340316 -0.058231 0.554043 2 6 0 -0.823405 1.238363 0.534861 3 1 0 -0.970037 -0.872509 0.862414 4 1 0 -1.844512 1.432980 0.813233 5 6 0 1.540599 2.139631 1.880763 6 1 0 2.129082 2.895160 1.391306 7 1 0 0.885324 2.486043 2.656283 8 6 0 2.028860 0.855863 1.901951 9 1 0 2.978324 0.668599 1.435299 10 1 0 1.759722 0.208271 2.713318 11 6 0 -0.002900 2.266397 0.330597 12 1 0 0.831146 2.230726 -0.342748 13 1 0 -0.392690 3.260084 0.473335 14 6 0 1.054418 -0.322977 0.361062 15 1 0 1.642834 0.257370 -0.324487 16 1 0 1.422099 -1.322998 0.521248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383799 0.000000 3 H 1.074565 2.141162 0.000000 4 H 2.133892 1.076116 2.466253 0.000000 5 C 3.182550 2.865702 4.051335 3.619109 0.000000 6 H 3.939727 3.492227 4.907096 4.273357 1.075502 7 H 3.520645 2.996147 4.235588 3.458002 1.072762 8 C 2.874964 3.186010 3.614041 4.064650 1.373648 9 H 3.509739 3.948236 4.277005 4.922499 2.104621 10 H 3.023847 3.532607 3.470665 4.254496 2.114548 11 C 2.359592 1.331092 3.327299 2.078234 2.191226 12 H 2.723211 2.119556 3.785068 3.021893 2.335728 13 H 3.319710 2.068007 4.190828 2.358310 2.640810 14 C 1.432695 2.448308 2.156794 3.419304 2.934331 15 H 2.191872 2.789832 3.084228 3.852019 2.901118 16 H 2.169520 3.406324 2.457977 4.283855 3.721843 6 7 8 9 10 6 H 0.000000 7 H 1.820571 0.000000 8 C 2.104646 2.129362 0.000000 9 H 2.383427 3.028953 1.074390 0.000000 10 H 3.017203 2.440507 1.072440 1.824891 0.000000 11 C 2.462883 2.499201 2.930326 3.558234 3.608335 12 H 2.265625 3.010368 2.891961 3.195633 3.780492 13 H 2.708353 2.645321 3.699342 4.359462 4.354763 14 C 3.545801 3.631422 2.171068 2.416324 2.512525 15 H 3.184072 3.798131 2.337570 2.247107 3.040449 16 H 4.364593 4.399465 2.649892 2.687709 2.695170 11 12 13 14 15 11 C 0.000000 12 H 1.072520 0.000000 13 H 1.076905 1.795368 0.000000 14 C 2.797090 2.658307 3.865883 0.000000 15 H 2.678389 2.133847 3.714320 1.073785 0.000000 16 H 3.866617 3.704681 4.929543 1.077446 1.805978 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 1.300176 0.738803 0.283447 2 6 0 1.361458 -0.643396 0.257530 3 1 0 1.897984 1.300323 0.977717 4 1 0 2.027109 -1.161991 0.925357 5 6 0 -1.501212 -0.770174 0.221530 6 1 0 -1.961763 -1.284985 -0.602828 7 1 0 -1.420592 -1.326945 1.134944 8 6 0 -1.571244 0.601493 0.244657 9 1 0 -2.088712 1.094625 -0.557442 10 1 0 -1.560927 1.108914 1.189403 11 6 0 0.496612 -1.348560 -0.468137 12 1 0 0.133648 -1.031066 -1.426131 13 1 0 0.484306 -2.417884 -0.341180 14 6 0 0.300763 1.441663 -0.464735 15 1 0 -0.018158 1.097370 -1.430533 16 1 0 0.187789 2.502664 -0.315056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5539496 3.5626514 2.3264465 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 227.3821960593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.95D-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= 0.999431 -0.011402 -0.008902 -0.030468 Ang= -3.87 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591091. 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(RHF) = -232.872214710 A.U. after 17 cycles NFock= 17 Conv=0.29D-09 -V/T= 2.0003 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 0.043301140 -0.015232925 -0.013315890 2 6 -0.029020005 -0.043471222 0.002775200 3 1 -0.000538291 0.000347331 0.003883066 4 1 0.000241496 -0.001883481 0.005652519 5 6 -0.006806757 0.011208071 -0.004935601 6 1 -0.001427017 0.002212053 0.002443921 7 1 0.001014578 0.000225456 0.000726752 8 6 0.000111835 -0.013122828 -0.002455474 9 1 0.001824752 -0.001811096 0.004115132 10 1 0.001658106 -0.002057365 -0.000408308 11 6 0.033921024 0.055405304 -0.004577236 12 1 -0.001974730 -0.003133721 -0.000645870 13 1 0.000854331 0.001971180 -0.003232350 14 6 -0.037320808 0.010495848 0.012932894 15 1 -0.004173923 -0.001154946 -0.001274155 16 1 -0.001665732 0.000002342 -0.001684602 ------------------------------------------------------------------- Cartesian Forces: Max 0.055405304 RMS 0.015452587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054602351 RMS 0.008105446 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 --- -0.13107 -0.00560 0.00150 0.00380 0.00878 Eigenvalues --- 0.01272 0.01401 0.01727 0.02409 0.02646 Eigenvalues --- 0.03375 0.03625 0.03860 0.04121 0.04315 Eigenvalues --- 0.04735 0.05131 0.05512 0.05872 0.06221 Eigenvalues --- 0.06747 0.07092 0.08310 0.08324 0.08956 Eigenvalues --- 0.09892 0.15347 0.18492 0.20951 0.26345 Eigenvalues --- 0.30250 0.30703 0.30863 0.31090 0.31156 Eigenvalues --- 0.31459 0.38494 0.40017 0.40864 0.41359 Eigenvalues --- 0.41596 0.43869 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R8 R3 1 -0.57735 -0.56037 -0.25297 0.23677 0.21827 R5 D18 D20 A28 D22 1 0.19114 -0.14331 0.14051 0.08924 0.08910 RFO step: Lambda0=4.522976192D-04 Lambda=-2.00574074D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.06745544 RMS(Int)= 0.00248625 Iteration 2 RMS(Cart)= 0.00263696 RMS(Int)= 0.00074535 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00074535 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61500 0.00555 0.00000 -0.01737 -0.01761 2.59740 R2 2.03063 0.00117 0.00000 0.00237 0.00237 2.03301 R3 2.70740 -0.04053 0.00000 -0.09206 -0.09234 2.61506 R4 2.03357 0.00089 0.00000 -0.00138 -0.00138 2.03218 R5 2.51540 0.05460 0.00000 0.18995 0.18998 2.70537 R6 2.03240 -0.00034 0.00000 -0.00207 -0.00207 2.03033 R7 2.02723 -0.00002 0.00000 -0.00084 -0.00084 2.02639 R8 2.59582 0.01666 0.00000 -0.01016 -0.00994 2.58588 R9 4.14082 -0.00401 0.00000 0.13686 0.13696 4.27778 R10 2.03030 0.00014 0.00000 -0.00185 -0.00185 2.02846 R11 2.02662 0.00052 0.00000 -0.00128 -0.00128 2.02534 R12 4.10272 0.00079 0.00000 0.00092 0.00098 4.10370 R13 2.02677 -0.00103 0.00000 0.00265 0.00265 2.02942 R14 2.03505 0.00108 0.00000 -0.00055 -0.00055 2.03451 R15 2.02916 -0.00210 0.00000 0.00285 0.00285 2.03201 R16 2.03608 -0.00082 0.00000 0.00149 0.00149 2.03756 A1 2.10530 -0.00399 0.00000 0.00822 0.00535 2.11065 A2 2.10730 0.00611 0.00000 0.02199 0.02051 2.12780 A3 2.05909 -0.00236 0.00000 -0.01200 -0.01488 2.04421 A4 2.09108 -0.00258 0.00000 0.01056 0.00920 2.10028 A5 2.10666 0.00055 0.00000 0.01007 0.01051 2.11718 A6 2.07707 0.00181 0.00000 -0.01183 -0.01326 2.06382 A7 2.02237 -0.00119 0.00000 0.00164 0.00153 2.02389 A8 2.05902 0.00425 0.00000 -0.01826 -0.01885 2.04017 A9 1.59363 -0.00336 0.00000 0.01127 0.01106 1.60469 A10 2.10337 -0.00332 0.00000 0.01489 0.01555 2.11892 A11 1.63331 0.00445 0.00000 0.01923 0.01872 1.65203 A12 1.89163 -0.00068 0.00000 -0.02564 -0.02511 1.86652 A13 2.06044 -0.00183 0.00000 0.00646 0.00674 2.06718 A14 2.07922 0.00296 0.00000 0.05952 0.05985 2.13908 A15 1.91449 0.00336 0.00000 0.04112 0.04084 1.95533 A16 2.03212 -0.00190 0.00000 -0.04787 -0.04975 1.98237 A17 1.56453 0.00396 0.00000 -0.04577 -0.04624 1.51830 A18 1.66739 -0.00620 0.00000 -0.04608 -0.04716 1.62023 A19 1.85559 -0.01357 0.00000 -0.02747 -0.02784 1.82775 A20 2.15317 -0.00555 0.00000 -0.02403 -0.02330 2.12988 A21 2.05917 0.00706 0.00000 -0.01088 -0.01132 2.04785 A22 1.46504 0.00759 0.00000 0.03240 0.03217 1.49721 A23 1.78705 0.00449 0.00000 0.01601 0.01602 1.80307 A24 1.97728 -0.00081 0.00000 0.02833 0.02784 2.00512 A25 1.81419 0.00272 0.00000 0.01135 0.01189 1.82609 A26 2.11716 0.00061 0.00000 0.00857 0.00783 2.12499 A27 2.07567 -0.00324 0.00000 -0.03117 -0.03182 2.04385 A28 1.48440 0.00190 0.00000 0.05386 0.05286 1.53726 A29 1.81860 -0.00038 0.00000 -0.03266 -0.03295 1.78565 A30 1.99276 0.00087 0.00000 0.01093 0.01159 2.00434 D1 -0.02024 0.00005 0.00000 0.03951 0.03949 0.01925 D2 2.98134 -0.00157 0.00000 0.11176 0.11193 3.09327 D3 -2.99623 0.00199 0.00000 -0.08959 -0.09039 -3.08662 D4 0.00536 0.00036 0.00000 -0.01735 -0.01796 -0.01260 D5 0.97889 0.00091 0.00000 0.01729 0.01646 0.99536 D6 -0.63887 -0.00323 0.00000 -0.05690 -0.05764 -0.69651 D7 2.98974 0.00067 0.00000 -0.03231 -0.03260 2.95714 D8 -2.00137 0.00297 0.00000 -0.11025 -0.11044 -2.11180 D9 2.66405 -0.00117 0.00000 -0.18444 -0.18453 2.47952 D10 0.00948 0.00273 0.00000 -0.15985 -0.15950 -0.15002 D11 -0.98913 -0.00004 0.00000 0.05004 0.05052 -0.93861 D12 0.64281 -0.00165 0.00000 0.06368 0.06418 0.70699 D13 -2.98097 0.00003 0.00000 0.05550 0.05597 -2.92500 D14 2.01357 -0.00200 0.00000 0.12347 0.12321 2.13678 D15 -2.63768 -0.00361 0.00000 0.13711 0.13688 -2.50080 D16 0.02172 -0.00193 0.00000 0.12893 0.12867 0.15039 D17 0.00778 0.00082 0.00000 0.02042 0.02035 0.02812 D18 2.64286 -0.00136 0.00000 0.04461 0.04396 2.68682 D19 -1.74726 -0.00522 0.00000 0.04842 0.04916 -1.69810 D20 -2.65289 0.00168 0.00000 0.02415 0.02431 -2.62858 D21 -0.01780 -0.00050 0.00000 0.04834 0.04792 0.03011 D22 1.87527 -0.00436 0.00000 0.05215 0.05312 1.92838 D23 1.78374 -0.00178 0.00000 0.01024 0.01065 1.79439 D24 -1.86436 -0.00396 0.00000 0.03444 0.03426 -1.83010 D25 0.02871 -0.00783 0.00000 0.03825 0.03946 0.06817 D26 2.95750 -0.00297 0.00000 -0.11634 -0.11584 2.84165 D27 0.81002 0.00156 0.00000 -0.09858 -0.09839 0.71163 D28 -1.15464 0.00103 0.00000 -0.13350 -0.13373 -1.28837 D29 -1.30066 -0.00419 0.00000 -0.11270 -0.11201 -1.41267 D30 2.83506 0.00034 0.00000 -0.09495 -0.09457 2.74049 D31 0.87040 -0.00019 0.00000 -0.12987 -0.12990 0.74049 D32 0.86080 -0.00605 0.00000 -0.09554 -0.09453 0.76627 D33 -1.28667 -0.00153 0.00000 -0.07778 -0.07708 -1.36376 D34 3.03185 -0.00206 0.00000 -0.11270 -0.11242 2.91943 D35 -0.85756 -0.00348 0.00000 -0.05696 -0.05758 -0.91514 D36 1.25525 -0.00227 0.00000 -0.03477 -0.03457 1.22068 D37 -3.04331 -0.00093 0.00000 -0.01121 -0.01176 -3.05507 D38 -2.94884 -0.00379 0.00000 -0.05337 -0.05287 -3.00171 D39 -0.83602 -0.00258 0.00000 -0.03118 -0.02987 -0.86589 D40 1.14861 -0.00123 0.00000 -0.00761 -0.00706 1.14155 D41 1.30057 -0.00204 0.00000 0.00148 0.00023 1.30080 D42 -2.86980 -0.00083 0.00000 0.02367 0.02324 -2.84656 D43 -0.88518 0.00051 0.00000 0.04724 0.04605 -0.83913 Item Value Threshold Converged? Maximum Force 0.054602 0.000015 NO RMS Force 0.008105 0.000010 NO Maximum Displacement 0.210742 0.000060 NO RMS Displacement 0.067525 0.000040 NO Predicted change in Energy=-1.205368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314367 -0.083403 0.570851 2 6 0 -0.844303 1.184418 0.539213 3 1 0 -0.935862 -0.937603 0.774505 4 1 0 -1.889810 1.341179 0.736169 5 6 0 1.601683 2.173002 1.903366 6 1 0 2.229092 2.872713 1.382684 7 1 0 0.996844 2.579810 2.689841 8 6 0 2.012963 0.868024 1.922460 9 1 0 2.941685 0.617701 1.445984 10 1 0 1.732858 0.186299 2.700576 11 6 0 -0.015241 2.332115 0.327108 12 1 0 0.788947 2.330187 -0.384640 13 1 0 -0.450984 3.298373 0.515718 14 6 0 1.037140 -0.316209 0.385857 15 1 0 1.609947 0.226114 -0.344915 16 1 0 1.397956 -1.309949 0.597700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374483 0.000000 3 H 1.075821 2.136988 0.000000 4 H 2.130443 1.075384 2.470695 0.000000 5 C 3.246260 2.970027 4.170051 3.774229 0.000000 6 H 3.983325 3.606597 4.990524 4.441727 1.074405 7 H 3.647204 3.156286 4.447028 3.699164 1.072318 8 C 2.854562 3.190211 3.643303 4.106434 1.368387 9 H 3.443731 3.934096 4.231457 4.936660 2.103275 10 H 2.966412 3.508489 3.477783 4.279763 2.144701 11 C 2.446143 1.431622 3.426189 2.159467 2.263702 12 H 2.820582 2.198590 3.872601 3.067587 2.433150 13 H 3.384984 2.150363 4.271484 2.439145 2.721299 14 C 1.383832 2.411478 2.104737 3.381818 2.969463 15 H 2.153465 2.779096 3.014712 3.828892 2.974089 16 H 2.106463 3.354551 2.369939 4.225762 3.725214 6 7 8 9 10 6 H 0.000000 7 H 1.820133 0.000000 8 C 2.087306 2.133444 0.000000 9 H 2.365771 3.029762 1.073413 0.000000 10 H 3.033135 2.504142 1.071761 1.794818 0.000000 11 C 2.538408 2.582281 2.966871 3.596458 3.646057 12 H 2.343456 3.091596 2.993134 3.304251 3.873730 13 H 2.848794 2.709124 3.735848 4.422850 4.384950 14 C 3.547342 3.700931 2.171586 2.371360 2.468696 15 H 3.220624 3.889154 2.390702 2.265874 3.048230 16 H 4.336087 4.434881 2.622363 2.611230 2.602500 11 12 13 14 15 11 C 0.000000 12 H 1.073921 0.000000 13 H 1.076616 1.812583 0.000000 14 C 2.850364 2.767432 3.911084 0.000000 15 H 2.743736 2.258925 3.798276 1.075291 0.000000 16 H 3.915990 3.819225 4.966079 1.078232 1.814650 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 1.340751 0.679012 0.268411 2 6 0 1.348759 -0.695280 0.289822 3 1 0 2.037632 1.245361 0.860861 4 1 0 2.044285 -1.224705 0.916244 5 6 0 -1.620056 -0.651108 0.217394 6 1 0 -2.116419 -1.082791 -0.632089 7 1 0 -1.649202 -1.227614 1.121085 8 6 0 -1.513513 0.712849 0.244856 9 1 0 -1.948401 1.275873 -0.558942 10 1 0 -1.427324 1.266398 1.158544 11 6 0 0.387704 -1.456371 -0.449540 12 1 0 0.081140 -1.178103 -1.440444 13 1 0 0.317335 -2.508477 -0.232233 14 6 0 0.418568 1.393705 -0.475756 15 1 0 0.121195 1.080378 -1.460462 16 1 0 0.366480 2.456844 -0.303685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4768846 3.4700848 2.2624755 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 225.2464536788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-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= 0.999250 0.011163 0.001515 0.037061 Ang= 4.44 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19590691. 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(RHF) = -232.869965715 A.U. after 17 cycles NFock= 17 Conv=0.34D-09 -V/T= 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001499347 -0.006452578 -0.014848743 2 6 0.020847410 0.037472551 -0.017327170 3 1 -0.002418742 0.002832401 0.010531830 4 1 0.001126370 0.000415527 0.009017279 5 6 -0.013048577 0.013295117 -0.010950648 6 1 -0.001609149 0.003659688 0.001805152 7 1 -0.001147691 -0.000604353 -0.000107442 8 6 0.006166837 -0.027227118 -0.007048829 9 1 0.003607385 0.001299028 0.003158919 10 1 -0.001835643 0.003130043 0.003630678 11 6 -0.018630278 -0.026562228 0.018052766 12 1 -0.000227533 -0.003093881 0.002938681 13 1 -0.000541911 0.000797089 -0.004919253 14 6 0.006263097 0.000026605 0.008187258 15 1 -0.001608997 0.000975122 0.003183265 16 1 0.001558074 0.000036988 -0.005303742 ------------------------------------------------------------------- Cartesian Forces: Max 0.037472551 RMS 0.010754173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038548056 RMS 0.005470991 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 --- -0.13096 -0.01098 0.00243 0.00759 0.00998 Eigenvalues --- 0.01328 0.01498 0.01801 0.02400 0.02649 Eigenvalues --- 0.03326 0.03593 0.03864 0.04079 0.04316 Eigenvalues --- 0.04448 0.05134 0.05493 0.06001 0.06288 Eigenvalues --- 0.06655 0.06958 0.08290 0.08405 0.08814 Eigenvalues --- 0.09831 0.15366 0.18411 0.21291 0.30244 Eigenvalues --- 0.30695 0.30768 0.30908 0.31156 0.31426 Eigenvalues --- 0.33531 0.38455 0.40834 0.41109 0.41393 Eigenvalues --- 0.43279 0.44575 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R8 R3 1 0.57676 0.55746 0.25556 -0.23493 -0.21424 R5 D18 D20 D22 A28 1 -0.20327 0.14428 -0.14058 -0.09113 -0.08919 RFO step: Lambda0=1.475160831D-04 Lambda=-1.31484521D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09073669 RMS(Int)= 0.00657104 Iteration 2 RMS(Cart)= 0.00624841 RMS(Int)= 0.00137430 Iteration 3 RMS(Cart)= 0.00003246 RMS(Int)= 0.00137376 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00137376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59740 0.00911 0.00000 0.02749 0.02769 2.62509 R2 2.03301 0.00114 0.00000 0.00190 0.00190 2.03490 R3 2.61506 0.00349 0.00000 -0.01158 -0.01092 2.60414 R4 2.03218 0.00062 0.00000 0.00156 0.00156 2.03375 R5 2.70537 -0.03855 0.00000 -0.03967 -0.04012 2.66526 R6 2.03033 0.00057 0.00000 0.00055 0.00055 2.03088 R7 2.02639 0.00034 0.00000 0.00062 0.00062 2.02700 R8 2.58588 0.01902 0.00000 0.01064 0.01042 2.59630 R9 4.27778 -0.00926 0.00000 -0.14821 -0.14859 4.12919 R10 2.02846 0.00142 0.00000 0.00125 0.00125 2.02971 R11 2.02534 0.00112 0.00000 0.00051 0.00051 2.02585 R12 4.10370 -0.00565 0.00000 0.11637 0.11662 4.22033 R13 2.02942 -0.00211 0.00000 -0.00330 -0.00330 2.02611 R14 2.03451 0.00007 0.00000 0.00018 0.00018 2.03469 R15 2.03201 -0.00253 0.00000 -0.00415 -0.00415 2.02785 R16 2.03756 -0.00055 0.00000 -0.00242 -0.00242 2.03515 A1 2.11065 -0.00505 0.00000 -0.02292 -0.02829 2.08236 A2 2.12780 0.00136 0.00000 -0.00251 -0.00286 2.12495 A3 2.04421 0.00357 0.00000 0.02057 0.01491 2.05913 A4 2.10028 -0.00344 0.00000 -0.01891 -0.02296 2.07732 A5 2.11718 0.00627 0.00000 -0.00952 -0.01039 2.10679 A6 2.06382 -0.00299 0.00000 0.02009 0.01574 2.07956 A7 2.02389 -0.00084 0.00000 -0.01093 -0.01122 2.01268 A8 2.04017 0.00124 0.00000 0.03935 0.03891 2.07908 A9 1.60469 -0.00035 0.00000 -0.02066 -0.02077 1.58391 A10 2.11892 -0.00067 0.00000 -0.03126 -0.03016 2.08877 A11 1.65203 -0.00443 0.00000 -0.01090 -0.00928 1.64275 A12 1.86652 0.00514 0.00000 0.03565 0.03298 1.89950 A13 2.06718 0.00171 0.00000 0.00949 0.00946 2.07664 A14 2.13908 -0.00375 0.00000 -0.03646 -0.03620 2.10287 A15 1.95533 -0.00708 0.00000 -0.03755 -0.04010 1.91523 A16 1.98237 0.00120 0.00000 0.02231 0.02204 2.00441 A17 1.51830 0.00365 0.00000 0.06888 0.07007 1.58836 A18 1.62023 0.00647 0.00000 -0.00631 -0.00768 1.61254 A19 1.82775 -0.00074 0.00000 -0.01733 -0.01849 1.80925 A20 2.12988 -0.00055 0.00000 -0.02212 -0.02148 2.10840 A21 2.04785 -0.00002 0.00000 0.03207 0.03173 2.07957 A22 1.49721 0.00045 0.00000 0.00932 0.00881 1.50602 A23 1.80307 0.00132 0.00000 0.00967 0.01084 1.81391 A24 2.00512 0.00011 0.00000 -0.01307 -0.01311 1.99201 A25 1.82609 -0.00488 0.00000 -0.03215 -0.03159 1.79450 A26 2.12499 -0.00254 0.00000 -0.01260 -0.01271 2.11228 A27 2.04385 0.00399 0.00000 0.03527 0.03428 2.07813 A28 1.53726 0.00290 0.00000 -0.03130 -0.03294 1.50433 A29 1.78565 0.00120 0.00000 0.03434 0.03495 1.82060 A30 2.00434 -0.00120 0.00000 -0.00992 -0.00943 1.99492 D1 0.01925 0.00013 0.00000 -0.03500 -0.03481 -0.01556 D2 3.09327 -0.00275 0.00000 -0.18158 -0.18003 2.91324 D3 -3.08662 0.00385 0.00000 0.13092 0.12912 -2.95750 D4 -0.01260 0.00097 0.00000 -0.01565 -0.01610 -0.02870 D5 0.99536 0.00126 0.00000 0.00422 0.00243 0.99779 D6 -0.69651 0.00177 0.00000 0.06785 0.06612 -0.63039 D7 2.95714 0.00148 0.00000 0.04250 0.04107 2.99821 D8 -2.11180 0.00501 0.00000 0.16497 0.16510 -1.94670 D9 2.47952 0.00552 0.00000 0.22859 0.22879 2.70831 D10 -0.15002 0.00523 0.00000 0.20324 0.20374 0.05372 D11 -0.93861 -0.00074 0.00000 -0.06640 -0.06453 -1.00314 D12 0.70699 -0.00084 0.00000 -0.07311 -0.07192 0.63507 D13 -2.92500 -0.00186 0.00000 -0.08310 -0.08156 -3.00656 D14 2.13678 -0.00359 0.00000 -0.21144 -0.21139 1.92539 D15 -2.50080 -0.00369 0.00000 -0.21816 -0.21878 -2.71958 D16 0.15039 -0.00471 0.00000 -0.22814 -0.22842 -0.07802 D17 0.02812 0.00078 0.00000 -0.05741 -0.05760 -0.02948 D18 2.68682 -0.00084 0.00000 -0.06205 -0.06232 2.62450 D19 -1.69810 -0.00026 0.00000 -0.12455 -0.12403 -1.82213 D20 -2.62858 0.00160 0.00000 -0.04888 -0.04947 -2.67805 D21 0.03011 -0.00002 0.00000 -0.05353 -0.05419 -0.02407 D22 1.92838 0.00056 0.00000 -0.11602 -0.11590 1.81248 D23 1.79439 0.00384 0.00000 -0.04532 -0.04571 1.74868 D24 -1.83010 0.00222 0.00000 -0.04997 -0.05043 -1.88053 D25 0.06817 0.00280 0.00000 -0.11246 -0.11215 -0.04398 D26 2.84165 0.00197 0.00000 0.17634 0.17671 3.01837 D27 0.71163 0.00249 0.00000 0.19816 0.19805 0.90968 D28 -1.28837 0.00223 0.00000 0.20923 0.20912 -1.07925 D29 -1.41267 0.00074 0.00000 0.16227 0.16284 -1.24983 D30 2.74049 0.00126 0.00000 0.18409 0.18417 2.92467 D31 0.74049 0.00101 0.00000 0.19516 0.19525 0.93574 D32 0.76627 -0.00029 0.00000 0.13461 0.13595 0.90221 D33 -1.36376 0.00022 0.00000 0.15643 0.15728 -1.20648 D34 2.91943 -0.00003 0.00000 0.16750 0.16836 3.08779 D35 -0.91514 0.00440 0.00000 0.08544 0.08287 -0.83227 D36 1.22068 0.00197 0.00000 0.05928 0.05840 1.27908 D37 -3.05507 0.00148 0.00000 0.04428 0.04274 -3.01233 D38 -3.00171 0.00214 0.00000 0.05144 0.05044 -2.95127 D39 -0.86589 -0.00029 0.00000 0.02527 0.02596 -0.83993 D40 1.14155 -0.00078 0.00000 0.01027 0.01030 1.15185 D41 1.30080 0.00105 0.00000 0.02672 0.02542 1.32622 D42 -2.84656 -0.00137 0.00000 0.00055 0.00094 -2.84563 D43 -0.83913 -0.00187 0.00000 -0.01445 -0.01472 -0.85385 Item Value Threshold Converged? Maximum Force 0.038548 0.000015 NO RMS Force 0.005471 0.000010 NO Maximum Displacement 0.308880 0.000060 NO RMS Displacement 0.092289 0.000040 NO Predicted change in Energy=-1.145136D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317485 -0.078263 0.556736 2 6 0 -0.816409 1.217853 0.527408 3 1 0 -0.937316 -0.873276 0.935303 4 1 0 -1.820063 1.398868 0.871129 5 6 0 1.519598 2.150738 1.903062 6 1 0 2.096810 2.947563 1.470784 7 1 0 0.833392 2.446615 2.672571 8 6 0 2.033607 0.876610 1.903116 9 1 0 2.989644 0.701085 1.446147 10 1 0 1.770979 0.184235 2.678290 11 6 0 0.041092 2.314821 0.302549 12 1 0 0.868252 2.235254 -0.374966 13 1 0 -0.346291 3.313778 0.408949 14 6 0 1.016004 -0.347140 0.336414 15 1 0 1.584556 0.220697 -0.374808 16 1 0 1.382176 -1.346666 0.499793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389138 0.000000 3 H 1.076824 2.133968 0.000000 4 H 2.130376 1.076212 2.438442 0.000000 5 C 3.186834 2.866989 4.014679 3.575406 0.000000 6 H 3.977427 3.516916 4.908307 4.254402 1.074694 7 H 3.489453 2.972107 4.144295 3.373986 1.072644 8 C 2.872656 3.183019 3.581222 4.023496 1.373903 9 H 3.512198 3.949325 4.261525 4.893958 2.114545 10 H 2.988574 3.519835 3.389867 4.199612 2.128686 11 C 2.433113 1.410392 3.394352 2.150849 2.185074 12 H 2.761595 2.165056 3.826205 3.078853 2.370824 13 H 3.395381 2.151266 4.261195 2.460182 2.658303 14 C 1.378053 2.417317 2.109727 3.373091 2.991219 15 H 2.138904 2.751899 3.045161 3.812070 2.986297 16 H 2.121541 3.378061 2.407034 4.234405 3.770926 6 7 8 9 10 6 H 0.000000 7 H 1.814240 0.000000 8 C 2.116543 2.120729 0.000000 9 H 2.417524 3.033218 1.074075 0.000000 10 H 3.033186 2.448972 1.072031 1.808441 0.000000 11 C 2.447675 2.502421 2.932641 3.550482 3.629883 12 H 2.328848 3.055057 2.897175 3.189111 3.787343 13 H 2.688931 2.695850 3.719709 4.362385 4.407582 14 C 3.648288 3.646374 2.233301 2.495103 2.517286 15 H 3.332329 3.847788 2.412635 2.349664 3.059002 16 H 4.460261 4.405804 2.708622 2.769986 2.690850 11 12 13 14 15 11 C 0.000000 12 H 1.072172 0.000000 13 H 1.076709 1.803567 0.000000 14 C 2.835073 2.682658 3.906844 0.000000 15 H 2.688205 2.138114 3.729557 1.073093 0.000000 16 H 3.904344 3.722832 4.971478 1.076952 1.806243 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 1.369984 0.600221 0.287757 2 6 0 1.272590 -0.785472 0.279288 3 1 0 1.978428 1.081352 1.034656 4 1 0 1.820261 -1.351854 1.012433 5 6 0 -1.587309 -0.586640 0.246641 6 1 0 -2.136923 -1.089915 -0.527702 7 1 0 -1.540098 -1.103230 1.185508 8 6 0 -1.495966 0.783944 0.219011 9 1 0 -1.953299 1.319774 -0.591773 10 1 0 -1.400131 1.341105 1.129856 11 6 0 0.286270 -1.433497 -0.493008 12 1 0 0.000122 -1.049616 -1.452335 13 1 0 0.150545 -2.496220 -0.385769 14 6 0 0.538101 1.390316 -0.475623 15 1 0 0.219951 1.077167 -1.451454 16 1 0 0.559130 2.458207 -0.337813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4518512 3.5400749 2.3106422 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 226.1623106925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.15D-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= 0.999629 -0.005583 0.002338 0.026538 Ang= -3.12 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591051. 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(RHF) = -232.878121779 A.U. after 17 cycles NFock= 17 Conv=0.82D-09 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001458159 -0.001245303 -0.002545784 2 6 0.017615920 0.021444083 -0.007470700 3 1 -0.001219928 0.001370889 0.002011304 4 1 0.000824955 0.001086722 0.002001111 5 6 -0.006638105 0.006649275 -0.002397907 6 1 0.000074295 0.000762803 0.000890921 7 1 0.000394887 0.000727480 0.000554191 8 6 0.003940193 -0.010244941 -0.001982600 9 1 0.001280947 -0.000487178 0.000525566 10 1 -0.000901666 0.000111376 0.000519131 11 6 -0.016569728 -0.019868636 0.006833808 12 1 -0.001328003 -0.001039176 -0.000361789 13 1 -0.000775485 -0.000370888 -0.000714562 14 6 0.002101029 0.000538234 0.001731178 15 1 -0.000472349 0.000277605 0.001225122 16 1 0.000214879 0.000287656 -0.000818992 ------------------------------------------------------------------- Cartesian Forces: Max 0.021444083 RMS 0.006130571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027778508 RMS 0.003327628 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13232 -0.00299 0.00726 0.00825 0.01143 Eigenvalues --- 0.01368 0.01649 0.01849 0.02445 0.02567 Eigenvalues --- 0.03409 0.03612 0.03916 0.04173 0.04368 Eigenvalues --- 0.04846 0.05155 0.05552 0.05838 0.06307 Eigenvalues --- 0.06868 0.07158 0.08313 0.08441 0.09061 Eigenvalues --- 0.10022 0.15374 0.18504 0.21387 0.30246 Eigenvalues --- 0.30701 0.30819 0.30971 0.31156 0.31435 Eigenvalues --- 0.36948 0.38931 0.40844 0.41196 0.41464 Eigenvalues --- 0.43634 0.47714 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R8 R3 1 0.57637 0.55873 0.25457 -0.23015 -0.22330 R5 D18 D20 D22 A22 1 -0.20419 0.14247 -0.13977 -0.08812 -0.08379 RFO step: Lambda0=1.509933761D-05 Lambda=-4.23202304D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.778 Iteration 1 RMS(Cart)= 0.07536892 RMS(Int)= 0.00296595 Iteration 2 RMS(Cart)= 0.00378131 RMS(Int)= 0.00088553 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00088552 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62509 0.00197 0.00000 -0.00595 -0.00521 2.61988 R2 2.03490 0.00040 0.00000 0.00072 0.00072 2.03562 R3 2.60414 -0.00008 0.00000 -0.01260 -0.01239 2.59176 R4 2.03375 0.00005 0.00000 0.00156 0.00156 2.03531 R5 2.66526 -0.02778 0.00000 -0.06770 -0.06715 2.59810 R6 2.03088 0.00025 0.00000 0.00260 0.00260 2.03347 R7 2.02700 0.00035 0.00000 0.00460 0.00460 2.03160 R8 2.59630 0.00916 0.00000 0.03875 0.03810 2.63440 R9 4.12919 -0.00062 0.00000 0.13971 0.13900 4.26819 R10 2.02971 0.00100 0.00000 0.00249 0.00249 2.03219 R11 2.02585 0.00052 0.00000 -0.00018 -0.00018 2.02567 R12 4.22033 -0.00342 0.00000 -0.17984 -0.17964 4.04069 R13 2.02611 -0.00072 0.00000 -0.00155 -0.00155 2.02456 R14 2.03469 -0.00014 0.00000 -0.00256 -0.00256 2.03213 R15 2.02785 -0.00092 0.00000 0.00067 0.00067 2.02852 R16 2.03515 -0.00032 0.00000 0.00014 0.00014 2.03529 A1 2.08236 -0.00185 0.00000 -0.02358 -0.02269 2.05967 A2 2.12495 0.00027 0.00000 0.01188 0.01028 2.13522 A3 2.05913 0.00153 0.00000 0.00883 0.00944 2.06857 A4 2.07732 -0.00101 0.00000 0.00916 0.00949 2.08680 A5 2.10679 0.00404 0.00000 -0.00233 -0.00367 2.10312 A6 2.07956 -0.00301 0.00000 -0.01286 -0.01231 2.06725 A7 2.01268 -0.00046 0.00000 0.01577 0.01202 2.02470 A8 2.07908 -0.00007 0.00000 -0.00573 -0.00441 2.07466 A9 1.58391 0.00117 0.00000 0.05539 0.05640 1.64032 A10 2.08877 0.00024 0.00000 -0.03796 -0.03731 2.05146 A11 1.64275 -0.00109 0.00000 0.06926 0.06908 1.71183 A12 1.89950 0.00046 0.00000 -0.05648 -0.05900 1.84050 A13 2.07664 0.00174 0.00000 0.01709 0.01759 2.09422 A14 2.10287 -0.00141 0.00000 0.02093 0.02094 2.12381 A15 1.91523 -0.00308 0.00000 0.04113 0.03887 1.95410 A16 2.00441 -0.00012 0.00000 -0.02382 -0.02489 1.97952 A17 1.58836 0.00050 0.00000 -0.00618 -0.00637 1.58199 A18 1.61254 0.00235 0.00000 -0.07344 -0.07211 1.54044 A19 1.80925 0.00025 0.00000 -0.05975 -0.06103 1.74823 A20 2.10840 -0.00058 0.00000 -0.02269 -0.02303 2.08537 A21 2.07957 -0.00048 0.00000 0.02380 0.02417 2.10375 A22 1.50602 0.00123 0.00000 0.02626 0.02588 1.53191 A23 1.81391 -0.00003 0.00000 0.00690 0.00770 1.82161 A24 1.99201 0.00041 0.00000 0.01227 0.01200 2.00400 A25 1.79450 -0.00225 0.00000 0.00561 0.00492 1.79942 A26 2.11228 -0.00126 0.00000 0.00581 0.00475 2.11703 A27 2.07813 0.00185 0.00000 -0.01252 -0.01170 2.06642 A28 1.50433 0.00143 0.00000 0.03024 0.03082 1.53514 A29 1.82060 -0.00007 0.00000 -0.00735 -0.00761 1.81299 A30 1.99492 -0.00024 0.00000 -0.00535 -0.00546 1.98946 D1 -0.01556 0.00083 0.00000 0.02118 0.02175 0.00619 D2 2.91324 0.00054 0.00000 -0.01280 -0.01225 2.90099 D3 -2.95750 0.00098 0.00000 0.03721 0.03751 -2.91999 D4 -0.02870 0.00069 0.00000 0.00323 0.00351 -0.02519 D5 0.99779 0.00128 0.00000 0.03270 0.03336 1.03115 D6 -0.63039 0.00128 0.00000 -0.00845 -0.00805 -0.63844 D7 2.99821 0.00052 0.00000 0.02121 0.02150 3.01971 D8 -1.94670 0.00181 0.00000 0.05209 0.05272 -1.89398 D9 2.70831 0.00180 0.00000 0.01095 0.01131 2.71962 D10 0.05372 0.00105 0.00000 0.04060 0.04086 0.09458 D11 -1.00314 -0.00107 0.00000 -0.02216 -0.02250 -1.02564 D12 0.63507 0.00039 0.00000 -0.03381 -0.03388 0.60119 D13 -3.00656 -0.00096 0.00000 0.00006 0.00020 -3.00636 D14 1.92539 -0.00112 0.00000 -0.05353 -0.05352 1.87188 D15 -2.71958 0.00035 0.00000 -0.06519 -0.06490 -2.78448 D16 -0.07802 -0.00101 0.00000 -0.03131 -0.03082 -0.10884 D17 -0.02948 -0.00034 0.00000 -0.10230 -0.10201 -0.13149 D18 2.62450 0.00011 0.00000 -0.07621 -0.07565 2.54885 D19 -1.82213 0.00018 0.00000 -0.12972 -0.12938 -1.95151 D20 -2.67805 0.00043 0.00000 -0.04423 -0.04437 -2.72242 D21 -0.02407 0.00088 0.00000 -0.01814 -0.01801 -0.04209 D22 1.81248 0.00095 0.00000 -0.07164 -0.07175 1.74074 D23 1.74868 0.00137 0.00000 -0.07273 -0.07245 1.67622 D24 -1.88053 0.00182 0.00000 -0.04664 -0.04609 -1.92663 D25 -0.04398 0.00189 0.00000 -0.10014 -0.09983 -0.14380 D26 3.01837 0.00056 0.00000 0.11132 0.10938 3.12775 D27 0.90968 0.00084 0.00000 0.13246 0.13127 1.04094 D28 -1.07925 0.00012 0.00000 0.11317 0.11186 -0.96738 D29 -1.24983 0.00015 0.00000 0.13530 0.13625 -1.11358 D30 2.92467 0.00043 0.00000 0.15644 0.15813 3.08280 D31 0.93574 -0.00029 0.00000 0.13715 0.13873 1.07447 D32 0.90221 0.00006 0.00000 0.10752 0.10627 1.00848 D33 -1.20648 0.00034 0.00000 0.12866 0.12815 -1.07833 D34 3.08779 -0.00038 0.00000 0.10937 0.10875 -3.08665 D35 -0.83227 0.00229 0.00000 0.08102 0.08252 -0.74975 D36 1.27908 0.00119 0.00000 0.09413 0.09515 1.37423 D37 -3.01233 0.00129 0.00000 0.09585 0.09685 -2.91548 D38 -2.95127 0.00092 0.00000 0.05521 0.05612 -2.89516 D39 -0.83993 -0.00018 0.00000 0.06833 0.06875 -0.77118 D40 1.15185 -0.00008 0.00000 0.07005 0.07045 1.22230 D41 1.32622 0.00093 0.00000 0.08226 0.08243 1.40865 D42 -2.84563 -0.00018 0.00000 0.09537 0.09506 -2.75056 D43 -0.85385 -0.00007 0.00000 0.09709 0.09677 -0.75708 Item Value Threshold Converged? Maximum Force 0.027779 0.000015 NO RMS Force 0.003328 0.000010 NO Maximum Displacement 0.296092 0.000060 NO RMS Displacement 0.076012 0.000040 NO Predicted change in Energy=-2.741785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290619 -0.040927 0.592393 2 6 0 -0.802008 1.245027 0.509609 3 1 0 -0.911083 -0.804869 1.030325 4 1 0 -1.790818 1.448876 0.884722 5 6 0 1.480565 2.144857 1.947659 6 1 0 2.068440 2.987355 1.627469 7 1 0 0.789188 2.330066 2.749836 8 6 0 2.027924 0.866413 1.850735 9 1 0 2.969263 0.721143 1.351493 10 1 0 1.803702 0.102069 2.568060 11 6 0 0.023976 2.307728 0.229164 12 1 0 0.854598 2.169490 -0.433222 13 1 0 -0.344722 3.316274 0.286472 14 6 0 1.034558 -0.318941 0.374173 15 1 0 1.599064 0.206832 -0.372273 16 1 0 1.386518 -1.318624 0.565861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386380 0.000000 3 H 1.077204 2.117809 0.000000 4 H 2.134378 1.077038 2.423737 0.000000 5 C 3.122737 2.843909 3.906707 3.509440 0.000000 6 H 3.975806 3.539038 4.859537 4.220482 1.076068 7 H 3.382624 2.954290 3.959224 3.303268 1.075077 8 C 2.789683 3.154439 3.479083 3.981864 1.394064 9 H 3.432756 3.899450 4.181979 4.837959 2.144434 10 H 2.882688 3.511880 3.249188 4.191431 2.159235 11 C 2.397308 1.374857 3.347306 2.112075 2.258628 12 H 2.692462 2.118467 3.755850 3.042119 2.461918 13 H 3.371545 2.132830 4.225861 2.436447 2.731929 14 C 1.371498 2.416054 2.110019 3.371734 2.957208 15 H 2.136087 2.760564 3.048222 3.822828 3.025238 16 H 2.108555 3.371219 2.399717 4.225660 3.730136 6 7 8 9 10 6 H 0.000000 7 H 1.824342 0.000000 8 C 2.133046 2.117812 0.000000 9 H 2.454254 3.049052 1.075390 0.000000 10 H 3.046256 2.454842 1.071938 1.794943 0.000000 11 C 2.568459 2.634357 2.953420 3.528681 3.674614 12 H 2.527601 3.187777 2.879439 3.123256 3.765996 13 H 2.780254 2.885572 3.752092 4.341829 4.489152 14 C 3.683919 3.566682 2.138242 2.404166 2.362620 15 H 3.456963 3.861552 2.358121 2.261268 2.949307 16 H 4.487036 4.294123 2.614707 2.698694 2.490224 11 12 13 14 15 11 C 0.000000 12 H 1.071353 0.000000 13 H 1.075355 1.808713 0.000000 14 C 2.818101 2.622320 3.889074 0.000000 15 H 2.693770 2.099994 3.725706 1.073445 0.000000 16 H 3.888485 3.667158 4.955556 1.077027 1.803410 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 1.214733 0.775314 0.313146 2 6 0 1.360534 -0.602941 0.278432 3 1 0 1.699884 1.315462 1.108907 4 1 0 1.941974 -1.095163 1.039781 5 6 0 -1.475798 -0.809687 0.295798 6 1 0 -2.012401 -1.436233 -0.395158 7 1 0 -1.350158 -1.202554 1.288603 8 6 0 -1.563322 0.574655 0.156695 9 1 0 -2.057818 0.998725 -0.698936 10 1 0 -1.546508 1.228082 1.006284 11 6 0 0.551852 -1.370121 -0.526367 12 1 0 0.229090 -0.983064 -1.471782 13 1 0 0.578162 -2.443294 -0.463159 14 6 0 0.294270 1.435403 -0.460184 15 1 0 0.069182 1.110789 -1.458305 16 1 0 0.154980 2.491508 -0.301351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4436279 3.6260427 2.3621699 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 227.4208898087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 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= 0.997183 0.002156 0.004786 -0.074823 Ang= 8.60 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591220. 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(RHF) = -232.876685048 A.U. after 15 cycles NFock= 15 Conv=0.99D-09 -V/T= 2.0005 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 -0.012543636 -0.004480522 -0.002580378 2 6 -0.001434545 0.004146456 0.000816435 3 1 0.000372996 -0.000329802 0.000915595 4 1 -0.000115974 -0.001942756 0.000598808 5 6 0.004401163 -0.013150540 -0.002094580 6 1 -0.002825159 -0.000090778 -0.002040898 7 1 -0.001366003 0.003001779 -0.003441525 8 6 -0.000301440 0.000264837 -0.002373218 9 1 0.002319697 0.003831924 0.002793098 10 1 -0.000097497 0.004481022 0.004878042 11 6 0.004631257 0.002572106 0.005127515 12 1 0.002044779 0.002632984 0.000992029 13 1 -0.000944754 0.000093941 -0.000624431 14 6 0.006473454 -0.001145873 -0.002155599 15 1 -0.001679218 -0.000309474 -0.000195528 16 1 0.001064877 0.000424696 -0.000615364 ------------------------------------------------------------------- Cartesian Forces: Max 0.013150540 RMS 0.003647478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009786484 RMS 0.002431947 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 --- -0.13230 -0.00622 0.00727 0.01131 0.01262 Eigenvalues --- 0.01402 0.01763 0.02278 0.02531 0.02826 Eigenvalues --- 0.03431 0.03621 0.04093 0.04231 0.04802 Eigenvalues --- 0.04963 0.05218 0.05628 0.06012 0.06324 Eigenvalues --- 0.06882 0.07173 0.08378 0.08430 0.09104 Eigenvalues --- 0.10331 0.15416 0.18526 0.21407 0.30245 Eigenvalues --- 0.30702 0.30820 0.30981 0.31162 0.31435 Eigenvalues --- 0.37548 0.39549 0.40848 0.41195 0.41514 Eigenvalues --- 0.43637 0.47736 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R8 R3 1 -0.58020 -0.55485 -0.25489 0.23024 0.22586 R5 D18 D20 A22 D24 1 0.20071 -0.14427 0.13810 0.08511 -0.08452 RFO step: Lambda0=3.113183393D-06 Lambda=-8.26557856D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.06978401 RMS(Int)= 0.00383820 Iteration 2 RMS(Cart)= 0.00409232 RMS(Int)= 0.00204175 Iteration 3 RMS(Cart)= 0.00000764 RMS(Int)= 0.00204174 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00204174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61988 0.00322 0.00000 -0.00027 -0.00138 2.61850 R2 2.03562 0.00039 0.00000 0.00002 0.00002 2.03564 R3 2.59176 0.00979 0.00000 0.02220 0.02148 2.61323 R4 2.03531 -0.00005 0.00000 -0.00199 -0.00199 2.03331 R5 2.59810 0.00369 0.00000 0.01975 0.01931 2.61741 R6 2.03347 -0.00101 0.00000 -0.00501 -0.00501 2.02847 R7 2.03160 -0.00117 0.00000 -0.00535 -0.00535 2.02625 R8 2.63440 -0.00750 0.00000 -0.02815 -0.02705 2.60735 R9 4.26819 -0.00608 0.00000 -0.06981 -0.06906 4.19913 R10 2.03219 0.00022 0.00000 0.00376 0.00376 2.03595 R11 2.02567 0.00009 0.00000 0.00319 0.00319 2.02886 R12 4.04069 0.00576 0.00000 0.06488 0.06486 4.10555 R13 2.02456 0.00063 0.00000 0.00466 0.00466 2.02922 R14 2.03213 0.00038 0.00000 0.00271 0.00271 2.03484 R15 2.02852 -0.00090 0.00000 -0.00489 -0.00489 2.02363 R16 2.03529 -0.00016 0.00000 -0.00243 -0.00243 2.03286 A1 2.05967 0.00169 0.00000 0.01382 0.01228 2.07195 A2 2.13522 -0.00301 0.00000 -0.02953 -0.02909 2.10613 A3 2.06857 0.00095 0.00000 0.00448 0.00355 2.07212 A4 2.08680 -0.00237 0.00000 -0.00392 -0.00507 2.08173 A5 2.10312 0.00044 0.00000 0.01749 0.01880 2.12192 A6 2.06725 0.00181 0.00000 -0.00600 -0.00696 2.06029 A7 2.02470 -0.00050 0.00000 -0.03501 -0.04077 1.98392 A8 2.07466 0.00010 0.00000 0.03603 0.03682 2.11148 A9 1.64032 -0.00459 0.00000 -0.09407 -0.09470 1.54562 A10 2.05146 0.00122 0.00000 0.03333 0.03530 2.08676 A11 1.71183 -0.00462 0.00000 -0.06402 -0.06536 1.64647 A12 1.84050 0.00723 0.00000 0.08470 0.08318 1.92367 A13 2.09422 -0.00181 0.00000 -0.04787 -0.04690 2.04732 A14 2.12381 -0.00205 0.00000 -0.05157 -0.04913 2.07468 A15 1.95410 -0.00437 0.00000 -0.09402 -0.09411 1.85999 A16 1.97952 0.00224 0.00000 0.05907 0.04921 2.02873 A17 1.58199 0.00447 0.00000 0.11994 0.11852 1.70051 A18 1.54044 0.00475 0.00000 0.09402 0.09153 1.63196 A19 1.74823 0.00054 0.00000 -0.04041 -0.04097 1.70726 A20 2.08537 0.00178 0.00000 -0.00429 -0.00275 2.08262 A21 2.10375 -0.00099 0.00000 -0.00411 -0.00483 2.09892 A22 1.53191 -0.00251 0.00000 0.03632 0.03526 1.56717 A23 1.82161 0.00152 0.00000 0.03199 0.03318 1.85479 A24 2.00400 -0.00057 0.00000 -0.00246 -0.00342 2.00059 A25 1.79942 0.00164 0.00000 0.05648 0.05502 1.85443 A26 2.11703 -0.00043 0.00000 0.00673 0.00883 2.12586 A27 2.06642 -0.00007 0.00000 0.00532 0.00450 2.07093 A28 1.53514 -0.00065 0.00000 -0.05672 -0.05776 1.47739 A29 1.81299 -0.00019 0.00000 -0.02513 -0.02360 1.78939 A30 1.98946 0.00003 0.00000 -0.00254 -0.00378 1.98567 D1 0.00619 -0.00067 0.00000 -0.03809 -0.03840 -0.03221 D2 2.90099 -0.00094 0.00000 -0.00371 -0.00523 2.89577 D3 -2.91999 0.00115 0.00000 0.02166 0.02271 -2.89728 D4 -0.02519 0.00088 0.00000 0.05604 0.05588 0.03069 D5 1.03115 -0.00194 0.00000 -0.04349 -0.04630 0.98485 D6 -0.63844 -0.00206 0.00000 -0.01284 -0.01400 -0.65243 D7 3.01971 -0.00106 0.00000 -0.03277 -0.03425 2.98546 D8 -1.89398 -0.00019 0.00000 0.01548 0.01378 -1.88020 D9 2.71962 -0.00032 0.00000 0.04614 0.04609 2.76571 D10 0.09458 0.00068 0.00000 0.02620 0.02583 0.12041 D11 -1.02564 0.00218 0.00000 -0.02463 -0.02230 -1.04794 D12 0.60119 -0.00006 0.00000 -0.00641 -0.00533 0.59586 D13 -3.00636 0.00034 0.00000 -0.03348 -0.03214 -3.03849 D14 1.87188 0.00134 0.00000 0.00962 0.01068 1.88256 D15 -2.78448 -0.00090 0.00000 0.02784 0.02765 -2.75683 D16 -0.10884 -0.00050 0.00000 0.00076 0.00084 -0.10799 D17 -0.13149 0.00243 0.00000 -0.00165 -0.00168 -0.13316 D18 2.54885 -0.00114 0.00000 -0.08928 -0.08999 2.45886 D19 -1.95151 0.00075 0.00000 -0.06313 -0.06287 -2.01438 D20 -2.72242 0.00102 0.00000 -0.05590 -0.05507 -2.77749 D21 -0.04209 -0.00255 0.00000 -0.14354 -0.14338 -0.18547 D22 1.74074 -0.00065 0.00000 -0.11738 -0.11626 1.62448 D23 1.67622 0.00147 0.00000 -0.04729 -0.04761 1.62861 D24 -1.92663 -0.00210 0.00000 -0.13493 -0.13592 -2.06255 D25 -0.14380 -0.00020 0.00000 -0.10877 -0.10881 -0.25261 D26 3.12775 0.00092 0.00000 0.11913 0.11749 -3.03794 D27 1.04094 -0.00046 0.00000 0.11911 0.11697 1.15791 D28 -0.96738 0.00068 0.00000 0.10959 0.10667 -0.86071 D29 -1.11358 -0.00118 0.00000 0.05542 0.05887 -1.05471 D30 3.08280 -0.00256 0.00000 0.05540 0.05835 3.14115 D31 1.07447 -0.00142 0.00000 0.04588 0.04805 1.12253 D32 1.00848 0.00068 0.00000 0.09393 0.09621 1.10469 D33 -1.07833 -0.00069 0.00000 0.09391 0.09569 -0.98263 D34 -3.08665 0.00044 0.00000 0.08439 0.08539 -3.00126 D35 -0.74975 -0.00031 0.00000 0.08787 0.08562 -0.66412 D36 1.37423 -0.00075 0.00000 0.08630 0.08402 1.45825 D37 -2.91548 -0.00090 0.00000 0.06742 0.06620 -2.84927 D38 -2.89516 0.00072 0.00000 0.10844 0.11171 -2.78345 D39 -0.77118 0.00028 0.00000 0.10687 0.11010 -0.66108 D40 1.22230 0.00013 0.00000 0.08799 0.09229 1.31459 D41 1.40865 -0.00139 0.00000 0.05282 0.04829 1.45694 D42 -2.75056 -0.00183 0.00000 0.05125 0.04669 -2.70388 D43 -0.75708 -0.00198 0.00000 0.03237 0.02887 -0.72821 Item Value Threshold Converged? Maximum Force 0.009786 0.000015 NO RMS Force 0.002432 0.000010 NO Maximum Displacement 0.289001 0.000060 NO RMS Displacement 0.069534 0.000040 NO Predicted change in Energy=-4.751695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337611 -0.038091 0.580723 2 6 0 -0.794401 1.268698 0.520139 3 1 0 -0.968323 -0.786458 1.030764 4 1 0 -1.776047 1.500822 0.894611 5 6 0 1.455725 2.064599 1.933275 6 1 0 1.945439 2.971403 1.633088 7 1 0 0.700257 2.210240 2.680114 8 6 0 2.098625 0.847072 1.843700 9 1 0 3.054536 0.828332 1.347082 10 1 0 1.956635 0.126996 2.627286 11 6 0 0.056330 2.321513 0.226421 12 1 0 0.868886 2.165844 -0.458126 13 1 0 -0.298914 3.336723 0.277701 14 6 0 1.000081 -0.327671 0.383149 15 1 0 1.591278 0.199849 -0.337231 16 1 0 1.346052 -1.327101 0.579780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385650 0.000000 3 H 1.077214 2.124771 0.000000 4 H 2.129760 1.075983 2.429528 0.000000 5 C 3.076809 2.773712 3.849553 3.441078 0.000000 6 H 3.921332 3.412416 4.793154 4.069081 1.073418 7 H 3.246476 2.790340 3.805879 3.134227 1.072247 8 C 2.883378 3.209234 3.568677 4.042430 1.379751 9 H 3.583944 3.961323 4.346378 4.898113 2.104323 10 H 3.078837 3.648528 3.455237 4.338488 2.118222 11 C 2.418357 1.385075 3.369921 2.116039 2.222085 12 H 2.718854 2.128003 3.782620 3.044310 2.464434 13 H 3.388611 2.140330 4.244506 2.435782 2.727267 14 C 1.382864 2.405686 2.122383 3.363312 2.886772 15 H 2.149387 2.751179 3.065252 3.814295 2.941235 16 H 2.120440 3.365006 2.419093 4.224188 3.653437 6 7 8 9 10 6 H 0.000000 7 H 1.796138 0.000000 8 C 2.140235 2.124440 0.000000 9 H 2.429949 3.037973 1.077380 0.000000 10 H 3.013172 2.433347 1.073628 1.826522 0.000000 11 C 2.443318 2.539220 2.993416 3.531956 3.767123 12 H 2.486176 3.143082 2.924008 3.134452 3.854850 13 H 2.647197 2.835295 3.794589 4.322179 4.572789 14 C 3.652388 3.436122 2.172563 2.546821 2.481506 15 H 3.418933 3.733626 2.330828 2.317979 2.987834 16 H 4.466079 4.164280 2.625050 2.855444 2.584471 11 12 13 14 15 11 C 0.000000 12 H 1.073818 0.000000 13 H 1.076791 1.810016 0.000000 14 C 2.816630 2.634876 3.889253 0.000000 15 H 2.678662 2.098000 3.713617 1.070858 0.000000 16 H 3.885953 3.674996 4.954636 1.075741 1.797948 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 1.166073 0.893737 0.302063 2 6 0 1.406255 -0.470650 0.274017 3 1 0 1.595021 1.478472 1.098604 4 1 0 2.037161 -0.909416 1.027132 5 6 0 -1.333318 -0.900363 0.333727 6 1 0 -1.736000 -1.676346 -0.289109 7 1 0 -1.066761 -1.232922 1.317629 8 6 0 -1.673182 0.421372 0.130697 9 1 0 -2.252245 0.653425 -0.747703 10 1 0 -1.831992 1.052802 0.984367 11 6 0 0.668846 -1.320448 -0.533760 12 1 0 0.324126 -0.970759 -1.488732 13 1 0 0.807813 -2.386310 -0.469704 14 6 0 0.150131 1.446906 -0.455681 15 1 0 -0.082033 1.086904 -1.437127 16 1 0 -0.103920 2.480818 -0.301723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4801061 3.5959732 2.3618456 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 227.3341895875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.15D-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= 0.998644 0.005869 -0.004101 -0.051568 Ang= 5.97 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591238. 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(RHF) = -232.876630109 A.U. after 16 cycles NFock= 16 Conv=0.61D-09 -V/T= 2.0006 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 0.004096919 -0.001019869 0.002259808 2 6 -0.000566962 0.008690095 -0.005536508 3 1 0.000005177 0.000047648 -0.000855768 4 1 -0.001127424 -0.001192130 0.001181361 5 6 -0.004639420 0.012940442 -0.000678777 6 1 0.002566630 -0.000342226 -0.001631673 7 1 0.000354172 -0.000297233 0.001731090 8 6 -0.003210508 -0.000023281 -0.002161374 9 1 -0.000486147 -0.003762755 0.001342039 10 1 0.000063671 -0.001755305 -0.002329427 11 6 0.000619173 -0.009330233 0.004806992 12 1 0.001051848 0.002331658 0.001833815 13 1 -0.000197197 -0.000827810 0.001081873 14 6 0.003691716 -0.004102900 0.003266436 15 1 -0.002413821 -0.000255409 -0.002602145 16 1 0.000192173 -0.001100692 -0.001707741 ------------------------------------------------------------------- Cartesian Forces: Max 0.012940442 RMS 0.003404209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007030632 RMS 0.001940018 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 --- -0.13198 -0.00427 0.01119 0.01185 0.01278 Eigenvalues --- 0.01454 0.01789 0.02413 0.02587 0.02907 Eigenvalues --- 0.03481 0.03831 0.04206 0.04483 0.04951 Eigenvalues --- 0.05200 0.05512 0.05579 0.06156 0.06428 Eigenvalues --- 0.07227 0.07252 0.08428 0.08508 0.09184 Eigenvalues --- 0.11146 0.15449 0.18523 0.21392 0.30248 Eigenvalues --- 0.30702 0.30830 0.30986 0.31196 0.31438 Eigenvalues --- 0.38039 0.39791 0.40848 0.41201 0.41514 Eigenvalues --- 0.43700 0.47740 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R3 R8 1 0.57837 0.55523 0.25606 -0.23014 -0.22838 R5 D18 D20 D24 A22 1 -0.19824 0.14757 -0.13540 0.09254 -0.08842 RFO step: Lambda0=3.487674618D-05 Lambda=-5.14029576D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.06580739 RMS(Int)= 0.00196402 Iteration 2 RMS(Cart)= 0.00235337 RMS(Int)= 0.00066643 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00066642 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61850 0.00454 0.00000 0.02082 0.02185 2.64034 R2 2.03564 -0.00039 0.00000 -0.00006 -0.00006 2.03558 R3 2.61323 -0.00087 0.00000 -0.02656 -0.02647 2.58677 R4 2.03331 0.00118 0.00000 0.00207 0.00207 2.03538 R5 2.61741 -0.00398 0.00000 -0.01849 -0.01752 2.59990 R6 2.02847 0.00134 0.00000 0.00297 0.00297 2.03143 R7 2.02625 0.00092 0.00000 0.00248 0.00248 2.02873 R8 2.60735 0.00703 0.00000 0.01393 0.01303 2.62038 R9 4.19913 -0.00442 0.00000 -0.18788 -0.18779 4.01134 R10 2.03595 -0.00098 0.00000 -0.00183 -0.00183 2.03413 R11 2.02886 -0.00053 0.00000 -0.00185 -0.00185 2.02702 R12 4.10555 -0.00057 0.00000 0.15366 0.15284 4.25839 R13 2.02922 -0.00071 0.00000 -0.00270 -0.00270 2.02652 R14 2.03484 -0.00066 0.00000 -0.00038 -0.00038 2.03446 R15 2.02363 0.00029 0.00000 0.00379 0.00379 2.02742 R16 2.03286 0.00077 0.00000 0.00106 0.00106 2.03392 A1 2.07195 -0.00125 0.00000 0.00164 0.00126 2.07321 A2 2.10613 0.00176 0.00000 0.01784 0.01829 2.12442 A3 2.07212 -0.00021 0.00000 -0.01290 -0.01323 2.05889 A4 2.08173 -0.00076 0.00000 -0.01503 -0.01585 2.06588 A5 2.12192 -0.00094 0.00000 -0.03051 -0.02927 2.09265 A6 2.06029 0.00152 0.00000 0.03706 0.03574 2.09604 A7 1.98392 0.00078 0.00000 0.02197 0.02063 2.00455 A8 2.11148 -0.00006 0.00000 -0.01274 -0.01267 2.09882 A9 1.54562 0.00323 0.00000 0.02007 0.02031 1.56593 A10 2.08676 -0.00055 0.00000 -0.01997 -0.01904 2.06772 A11 1.64647 0.00249 0.00000 0.06298 0.06276 1.70923 A12 1.92367 -0.00542 0.00000 -0.05011 -0.05131 1.87236 A13 2.04732 0.00130 0.00000 0.01701 0.01766 2.06498 A14 2.07468 0.00032 0.00000 0.01891 0.01894 2.09362 A15 1.85999 0.00529 0.00000 0.02982 0.02753 1.88752 A16 2.02873 -0.00126 0.00000 -0.01720 -0.01851 2.01022 A17 1.70051 -0.00356 0.00000 -0.02102 -0.02090 1.67960 A18 1.63196 -0.00282 0.00000 -0.04810 -0.04687 1.58509 A19 1.70726 0.00343 0.00000 0.06736 0.06760 1.77485 A20 2.08262 0.00077 0.00000 0.01981 0.02006 2.10268 A21 2.09892 -0.00051 0.00000 -0.00283 -0.00208 2.09683 A22 1.56717 -0.00149 0.00000 -0.02773 -0.02835 1.53882 A23 1.85479 -0.00246 0.00000 -0.04637 -0.04719 1.80760 A24 2.00059 -0.00005 0.00000 -0.01479 -0.01594 1.98464 A25 1.85443 -0.00327 0.00000 -0.04502 -0.04516 1.80927 A26 2.12586 -0.00185 0.00000 -0.01217 -0.01267 2.11319 A27 2.07093 0.00098 0.00000 0.00469 0.00561 2.07653 A28 1.47739 0.00230 0.00000 0.01182 0.01146 1.48885 A29 1.78939 0.00285 0.00000 0.04373 0.04373 1.83312 A30 1.98567 0.00003 0.00000 0.00395 0.00345 1.98912 D1 -0.03221 -0.00095 0.00000 -0.00930 -0.00994 -0.04215 D2 2.89577 -0.00174 0.00000 -0.05124 -0.05072 2.84504 D3 -2.89728 -0.00212 0.00000 -0.03417 -0.03536 -2.93264 D4 0.03069 -0.00291 0.00000 -0.07611 -0.07614 -0.04545 D5 0.98485 -0.00097 0.00000 -0.03529 -0.03505 0.94980 D6 -0.65243 -0.00107 0.00000 -0.01683 -0.01674 -0.66917 D7 2.98546 0.00083 0.00000 -0.00995 -0.00962 2.97584 D8 -1.88020 -0.00197 0.00000 -0.06242 -0.06247 -1.94267 D9 2.76571 -0.00208 0.00000 -0.04397 -0.04416 2.72154 D10 0.12041 -0.00018 0.00000 -0.03708 -0.03704 0.08337 D11 -1.04794 -0.00076 0.00000 -0.01976 -0.02047 -1.06841 D12 0.59586 -0.00039 0.00000 -0.00979 -0.00948 0.58638 D13 -3.03849 0.00008 0.00000 -0.00879 -0.00913 -3.04763 D14 1.88256 -0.00181 0.00000 -0.06722 -0.06820 1.81436 D15 -2.75683 -0.00144 0.00000 -0.05725 -0.05721 -2.81404 D16 -0.10799 -0.00097 0.00000 -0.05625 -0.05687 -0.16486 D17 -0.13316 0.00051 0.00000 -0.05626 -0.05642 -0.18959 D18 2.45886 0.00079 0.00000 -0.02623 -0.02599 2.43287 D19 -2.01438 0.00086 0.00000 -0.05770 -0.05740 -2.07178 D20 -2.77749 -0.00010 0.00000 -0.03756 -0.03768 -2.81517 D21 -0.18547 0.00018 0.00000 -0.00754 -0.00725 -0.19272 D22 1.62448 0.00025 0.00000 -0.03900 -0.03866 1.58582 D23 1.62861 0.00087 0.00000 -0.07132 -0.07097 1.55764 D24 -2.06255 0.00115 0.00000 -0.04130 -0.04054 -2.10309 D25 -0.25261 0.00122 0.00000 -0.07276 -0.07195 -0.32455 D26 -3.03794 -0.00099 0.00000 0.06033 0.06016 -2.97779 D27 1.15791 -0.00179 0.00000 0.03963 0.03970 1.19762 D28 -0.86071 -0.00092 0.00000 0.07041 0.06927 -0.79144 D29 -1.05471 0.00003 0.00000 0.08417 0.08521 -0.96950 D30 3.14115 -0.00077 0.00000 0.06346 0.06475 -3.07728 D31 1.12253 0.00011 0.00000 0.09425 0.09432 1.21685 D32 1.10469 -0.00118 0.00000 0.07603 0.07587 1.18056 D33 -0.98263 -0.00198 0.00000 0.05533 0.05542 -0.92722 D34 -3.00126 -0.00111 0.00000 0.08611 0.08498 -2.91628 D35 -0.66412 0.00103 0.00000 0.08357 0.08412 -0.58001 D36 1.45825 -0.00047 0.00000 0.07110 0.07127 1.52952 D37 -2.84927 0.00000 0.00000 0.07724 0.07790 -2.77137 D38 -2.78345 -0.00064 0.00000 0.06396 0.06469 -2.71876 D39 -0.66108 -0.00215 0.00000 0.05150 0.05184 -0.60923 D40 1.31459 -0.00167 0.00000 0.05763 0.05847 1.37306 D41 1.45694 0.00163 0.00000 0.09286 0.09269 1.54963 D42 -2.70388 0.00012 0.00000 0.08040 0.07985 -2.62403 D43 -0.72821 0.00059 0.00000 0.08653 0.08648 -0.64173 Item Value Threshold Converged? Maximum Force 0.007031 0.000015 NO RMS Force 0.001940 0.000010 NO Maximum Displacement 0.188504 0.000060 NO RMS Displacement 0.066017 0.000040 NO Predicted change in Energy=-2.710351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341551 -0.049351 0.577754 2 6 0 -0.783758 1.274277 0.509517 3 1 0 -0.982815 -0.787871 1.029077 4 1 0 -1.770135 1.503820 0.876215 5 6 0 1.408900 2.115292 1.947330 6 1 0 1.879598 3.041876 1.672584 7 1 0 0.665124 2.197901 2.717073 8 6 0 2.095286 0.917497 1.817153 9 1 0 3.026072 0.918580 1.276505 10 1 0 2.010319 0.166077 2.577895 11 6 0 0.116840 2.286851 0.271905 12 1 0 0.968375 2.120550 -0.358374 13 1 0 -0.203757 3.314084 0.304343 14 6 0 0.968451 -0.382550 0.361776 15 1 0 1.548478 0.112083 -0.393173 16 1 0 1.293118 -1.386342 0.574899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397210 0.000000 3 H 1.077184 2.135889 0.000000 4 H 2.131261 1.077078 2.427980 0.000000 5 C 3.102498 2.753608 3.871930 3.409905 0.000000 6 H 3.960788 3.401557 4.824363 4.039848 1.074989 7 H 3.261935 2.797435 3.805242 3.130654 1.073560 8 C 2.899841 3.182153 3.606113 4.021271 1.386645 9 H 3.572958 3.902512 4.363986 4.848334 2.120701 10 H 3.094878 3.648721 3.502529 4.356272 2.135124 11 C 2.400313 1.375806 3.352084 2.130494 2.122711 12 H 2.701983 2.130583 3.767105 3.066595 2.347416 13 H 3.377341 2.130565 4.237712 2.461226 2.595606 14 C 1.368858 2.416017 2.101669 3.364950 2.991186 15 H 2.130955 2.757693 3.039762 3.815949 3.083875 16 H 2.111799 3.375883 2.396730 4.222244 3.762767 6 7 8 9 10 6 H 0.000000 7 H 1.810579 0.000000 8 C 2.140189 2.120060 0.000000 9 H 2.445336 3.047289 1.076413 0.000000 10 H 3.017764 2.440744 1.072651 1.814286 0.000000 11 C 2.374717 2.507464 2.859575 3.368237 3.660675 12 H 2.409141 3.091330 2.729502 2.889927 3.677947 13 H 2.507299 2.796799 3.649359 4.137068 4.470025 14 C 3.778241 3.506873 2.253442 2.600669 2.509516 15 H 3.600095 3.847672 2.415208 2.370980 3.007235 16 H 4.599782 4.222569 2.737580 2.967836 2.633701 11 12 13 14 15 11 C 0.000000 12 H 1.072390 0.000000 13 H 1.076588 1.799336 0.000000 14 C 2.803394 2.604635 3.878462 0.000000 15 H 2.687291 2.090854 3.716135 1.072866 0.000000 16 H 3.868822 3.643453 4.940429 1.076304 1.802124 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 1.377913 0.537684 0.315016 2 6 0 1.214617 -0.847678 0.235634 3 1 0 1.957108 0.946079 1.126232 4 1 0 1.707985 -1.463923 0.968387 5 6 0 -1.522074 -0.564354 0.347944 6 1 0 -2.131104 -1.206162 -0.262601 7 1 0 -1.351800 -0.920067 1.346446 8 6 0 -1.503212 0.803512 0.121291 9 1 0 -1.963266 1.178634 -0.776651 10 1 0 -1.499433 1.483832 0.950586 11 6 0 0.219546 -1.376857 -0.553446 12 1 0 -0.067601 -0.891100 -1.465371 13 1 0 0.034008 -2.437333 -0.550794 14 6 0 0.603112 1.396803 -0.416673 15 1 0 0.317527 1.163565 -1.424186 16 1 0 0.657170 2.451818 -0.210640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4956595 3.6189938 2.3696225 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 227.7334711736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.15D-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= 0.990244 -0.013606 -0.002790 0.138648 Ang= -16.02 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591291. 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(RHF) = -232.876774651 A.U. after 15 cycles NFock= 15 Conv=0.72D-09 -V/T= 2.0005 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 -0.010385522 0.006551340 0.003254519 2 6 -0.000631290 -0.013025652 -0.000789398 3 1 -0.001622141 0.000945997 -0.000016393 4 1 0.000618991 0.001572806 -0.000645546 5 6 -0.001131300 -0.001360378 -0.002766375 6 1 0.000918780 -0.000616702 -0.000533693 7 1 0.001143274 0.001806083 0.001300205 8 6 -0.000948198 -0.000555248 0.000480288 9 1 0.000269500 -0.001296584 0.000699292 10 1 -0.001507895 -0.000912747 -0.001208267 11 6 0.003552670 0.007070604 0.002639952 12 1 -0.002039471 0.000854450 -0.001853981 13 1 -0.001578337 -0.000289858 -0.000217472 14 6 0.012684103 -0.001378258 -0.000708441 15 1 0.000042392 0.000662749 0.000782055 16 1 0.000614444 -0.000028602 -0.000416745 ------------------------------------------------------------------- Cartesian Forces: Max 0.013025652 RMS 0.003568048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011403914 RMS 0.001695789 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 --- -0.13048 -0.00042 0.01132 0.01214 0.01331 Eigenvalues --- 0.01587 0.01798 0.02439 0.02607 0.02934 Eigenvalues --- 0.03500 0.03833 0.04223 0.04665 0.05014 Eigenvalues --- 0.05360 0.05593 0.05725 0.06204 0.06437 Eigenvalues --- 0.07238 0.08004 0.08433 0.08565 0.09221 Eigenvalues --- 0.11260 0.15761 0.18538 0.21400 0.30249 Eigenvalues --- 0.30702 0.30836 0.30997 0.31199 0.31438 Eigenvalues --- 0.38109 0.40449 0.40849 0.41205 0.41608 Eigenvalues --- 0.43677 0.47736 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R3 1 0.58701 0.55176 0.24991 -0.22924 -0.22458 R5 D18 D20 D24 A11 1 -0.19005 0.15355 -0.12924 0.10371 -0.08929 RFO step: Lambda0=3.374396789D-04 Lambda=-3.77181039D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10865364 RMS(Int)= 0.00672849 Iteration 2 RMS(Cart)= 0.00799923 RMS(Int)= 0.00217614 Iteration 3 RMS(Cart)= 0.00003119 RMS(Int)= 0.00217600 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00217600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64034 -0.00510 0.00000 -0.00203 -0.00076 2.63958 R2 2.03558 0.00031 0.00000 -0.00009 -0.00009 2.03549 R3 2.58677 0.01140 0.00000 0.00991 0.00967 2.59644 R4 2.03538 -0.00045 0.00000 0.00035 0.00035 2.03574 R5 2.59990 0.00533 0.00000 -0.00343 -0.00189 2.59801 R6 2.03143 0.00001 0.00000 0.00020 0.00020 2.03164 R7 2.02873 0.00028 0.00000 -0.00106 -0.00106 2.02768 R8 2.62038 0.00088 0.00000 0.00200 0.00083 2.62121 R9 4.01134 0.00070 0.00000 0.08729 0.08675 4.09809 R10 2.03413 -0.00012 0.00000 -0.00083 -0.00083 2.03330 R11 2.02702 -0.00010 0.00000 0.00123 0.00123 2.02825 R12 4.25839 -0.00339 0.00000 -0.07675 -0.07709 4.18130 R13 2.02652 -0.00066 0.00000 -0.00058 -0.00058 2.02594 R14 2.03446 0.00019 0.00000 -0.00067 -0.00067 2.03379 R15 2.02742 -0.00022 0.00000 -0.00005 -0.00005 2.02737 R16 2.03392 0.00013 0.00000 0.00023 0.00023 2.03415 A1 2.07321 -0.00166 0.00000 -0.00124 -0.00088 2.07234 A2 2.12442 -0.00005 0.00000 -0.00110 -0.00254 2.12188 A3 2.05889 0.00170 0.00000 0.00360 0.00434 2.06323 A4 2.06588 0.00059 0.00000 -0.00596 -0.00654 2.05934 A5 2.09265 0.00165 0.00000 0.01464 0.01491 2.10755 A6 2.09604 -0.00228 0.00000 -0.00590 -0.00602 2.09002 A7 2.00455 -0.00005 0.00000 -0.00024 -0.00074 2.00381 A8 2.09882 -0.00011 0.00000 -0.01058 -0.01120 2.08762 A9 1.56593 0.00006 0.00000 0.02077 0.02601 1.59193 A10 2.06772 -0.00038 0.00000 0.01384 0.01611 2.08383 A11 1.70923 -0.00033 0.00000 -0.06581 -0.06281 1.64643 A12 1.87236 0.00130 0.00000 0.03566 0.02570 1.89806 A13 2.06498 0.00055 0.00000 0.00616 0.00780 2.07278 A14 2.09362 0.00018 0.00000 -0.00687 -0.00694 2.08668 A15 1.88752 0.00082 0.00000 0.02796 0.01816 1.90568 A16 2.01022 -0.00032 0.00000 -0.00336 -0.00377 2.00645 A17 1.67960 -0.00087 0.00000 -0.04626 -0.04343 1.63618 A18 1.58509 -0.00090 0.00000 0.02416 0.02921 1.61430 A19 1.77485 -0.00140 0.00000 0.01130 0.00659 1.78145 A20 2.10268 -0.00110 0.00000 -0.00042 0.00044 2.10312 A21 2.09683 0.00026 0.00000 -0.01029 -0.01018 2.08665 A22 1.53882 0.00142 0.00000 -0.01623 -0.01618 1.52264 A23 1.80760 0.00184 0.00000 0.00161 0.00512 1.81272 A24 1.98464 0.00000 0.00000 0.01238 0.01214 1.99679 A25 1.80927 -0.00113 0.00000 -0.01861 -0.02257 1.78670 A26 2.11319 0.00016 0.00000 -0.00484 -0.00499 2.10820 A27 2.07653 0.00041 0.00000 0.00070 0.00137 2.07791 A28 1.48885 -0.00006 0.00000 0.04302 0.04310 1.53194 A29 1.83312 0.00032 0.00000 -0.01791 -0.01524 1.81788 A30 1.98912 -0.00014 0.00000 0.00254 0.00255 1.99167 D1 -0.04215 0.00107 0.00000 0.02331 0.02342 -0.01873 D2 2.84504 0.00060 0.00000 0.03452 0.03296 2.87800 D3 -2.93264 0.00087 0.00000 0.01699 0.01852 -2.91412 D4 -0.04545 0.00039 0.00000 0.02820 0.02807 -0.01738 D5 0.94980 -0.00005 0.00000 0.05599 0.05283 1.00263 D6 -0.66917 0.00067 0.00000 0.01718 0.01650 -0.65267 D7 2.97584 -0.00026 0.00000 0.02003 0.01816 2.99400 D8 -1.94267 0.00021 0.00000 0.05038 0.04868 -1.89399 D9 2.72154 0.00093 0.00000 0.01157 0.01235 2.73389 D10 0.08337 0.00000 0.00000 0.01442 0.01400 0.09738 D11 -1.06841 0.00121 0.00000 0.02660 0.03011 -1.03830 D12 0.58638 0.00176 0.00000 0.01408 0.01499 0.60137 D13 -3.04763 -0.00020 0.00000 0.02134 0.02386 -3.02376 D14 1.81436 0.00116 0.00000 0.03806 0.03981 1.85417 D15 -2.81404 0.00171 0.00000 0.02554 0.02470 -2.78934 D16 -0.16486 -0.00025 0.00000 0.03280 0.03357 -0.13129 D17 -0.18959 -0.00042 0.00000 0.14174 0.14193 -0.04765 D18 2.43287 0.00033 0.00000 0.13229 0.13480 2.56767 D19 -2.07178 -0.00017 0.00000 0.17753 0.18003 -1.89175 D20 -2.81517 0.00073 0.00000 0.13526 0.13305 -2.68212 D21 -0.19272 0.00149 0.00000 0.12581 0.12592 -0.06680 D22 1.58582 0.00099 0.00000 0.17105 0.17115 1.75697 D23 1.55764 0.00044 0.00000 0.18598 0.18589 1.74353 D24 -2.10309 0.00120 0.00000 0.17652 0.17876 -1.92433 D25 -0.32455 0.00070 0.00000 0.22177 0.22399 -0.10057 D26 -2.97779 -0.00130 0.00000 -0.20302 -0.20194 3.10345 D27 1.19762 -0.00037 0.00000 -0.19997 -0.19934 0.99828 D28 -0.79144 -0.00085 0.00000 -0.20880 -0.20816 -0.99960 D29 -0.96950 -0.00136 0.00000 -0.20406 -0.20322 -1.17272 D30 -3.07728 -0.00043 0.00000 -0.20100 -0.20062 3.00529 D31 1.21685 -0.00091 0.00000 -0.20983 -0.20944 1.00741 D32 1.18056 -0.00145 0.00000 -0.20596 -0.20545 0.97511 D33 -0.92722 -0.00052 0.00000 -0.20290 -0.20285 -1.13006 D34 -2.91628 -0.00100 0.00000 -0.21173 -0.21167 -3.12794 D35 -0.58001 -0.00015 0.00000 -0.20913 -0.20872 -0.78872 D36 1.52952 -0.00005 0.00000 -0.20497 -0.20534 1.32418 D37 -2.77137 -0.00020 0.00000 -0.19177 -0.19233 -2.96370 D38 -2.71876 -0.00063 0.00000 -0.20420 -0.20331 -2.92207 D39 -0.60923 -0.00053 0.00000 -0.20004 -0.19993 -0.80916 D40 1.37306 -0.00068 0.00000 -0.18684 -0.18692 1.18614 D41 1.54963 -0.00013 0.00000 -0.20076 -0.19954 1.35009 D42 -2.62403 -0.00003 0.00000 -0.19660 -0.19616 -2.82019 D43 -0.64173 -0.00018 0.00000 -0.18340 -0.18316 -0.82489 Item Value Threshold Converged? Maximum Force 0.011404 0.000015 NO RMS Force 0.001696 0.000010 NO Maximum Displacement 0.401775 0.000060 NO RMS Displacement 0.110393 0.000040 NO Predicted change in Energy=-3.596975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308848 -0.061493 0.565395 2 6 0 -0.793690 1.248029 0.531450 3 1 0 -0.925370 -0.830889 0.999154 4 1 0 -1.778345 1.433035 0.927336 5 6 0 1.480242 2.135774 1.902923 6 1 0 2.041647 2.971120 1.524965 7 1 0 0.766707 2.381036 2.665841 8 6 0 2.038321 0.866205 1.875493 9 1 0 3.010536 0.737491 1.432826 10 1 0 1.797709 0.165190 2.651807 11 6 0 0.050412 2.303931 0.281133 12 1 0 0.877948 2.191482 -0.391103 13 1 0 -0.319327 3.311027 0.366761 14 6 0 1.015190 -0.344709 0.331892 15 1 0 1.571794 0.200905 -0.405320 16 1 0 1.373619 -1.345362 0.501926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396807 0.000000 3 H 1.077134 2.134944 0.000000 4 H 2.126978 1.077265 2.420347 0.000000 5 C 3.133337 2.799963 3.924902 3.473327 0.000000 6 H 3.955040 3.463416 4.851282 4.161154 1.075096 7 H 3.396268 2.876485 3.994676 3.224655 1.073000 8 C 2.843621 3.157930 3.525842 3.973315 1.387087 9 H 3.522659 3.942748 4.259019 4.865459 2.125556 10 H 2.973563 3.519062 3.337453 4.167660 2.131857 11 C 2.409378 1.374807 3.360774 2.126120 2.168616 12 H 2.720159 2.129690 3.784111 3.060950 2.372428 13 H 3.378380 2.123229 4.233518 2.443323 2.641867 14 C 1.373976 2.418405 2.108881 3.364337 2.972744 15 H 2.132594 2.751276 3.045156 3.810191 3.013318 16 H 2.117320 3.379907 2.407751 4.223191 3.753993 6 7 8 9 10 6 H 0.000000 7 H 1.809770 0.000000 8 C 2.133904 2.129874 0.000000 9 H 2.436459 3.042422 1.075976 0.000000 10 H 3.033565 2.443999 1.073303 1.812289 0.000000 11 C 2.440754 2.491156 2.925888 3.541535 3.639692 12 H 2.373467 3.064834 2.870588 3.160497 3.769763 13 H 2.651636 2.707420 3.716440 4.341379 4.427139 14 C 3.670389 3.597047 2.212648 2.522820 2.500867 15 H 3.408937 3.851385 2.421235 2.395138 3.065671 16 H 4.486076 4.351656 2.686920 2.807908 2.661504 11 12 13 14 15 11 C 0.000000 12 H 1.072083 0.000000 13 H 1.076234 1.805881 0.000000 14 C 2.819338 2.640799 3.891857 0.000000 15 H 2.684873 2.108085 3.720928 1.072840 0.000000 16 H 3.888054 3.681365 4.956439 1.076424 1.803693 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 1.328850 0.635928 0.300258 2 6 0 1.265928 -0.759225 0.274561 3 1 0 1.878311 1.115015 1.093217 4 1 0 1.787736 -1.303140 1.044218 5 6 0 -1.531579 -0.642504 0.263380 6 1 0 -2.088135 -1.202129 -0.466617 7 1 0 -1.427352 -1.124370 1.216412 8 6 0 -1.510813 0.742740 0.194994 9 1 0 -2.019684 1.228592 -0.619085 10 1 0 -1.453033 1.316724 1.100081 11 6 0 0.343571 -1.406969 -0.512701 12 1 0 0.056945 -0.999779 -1.462124 13 1 0 0.237668 -2.475282 -0.436728 14 6 0 0.492258 1.408106 -0.468940 15 1 0 0.219294 1.102044 -1.460304 16 1 0 0.478959 2.473865 -0.318380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4461707 3.6277127 2.3561058 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 227.3259456887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-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= 0.999562 0.004450 0.003151 -0.029099 Ang= 3.39 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591249. 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(RHF) = -232.879192652 A.U. after 16 cycles NFock= 16 Conv=0.77D-09 -V/T= 2.0006 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 -0.006148694 0.004805527 0.000420327 2 6 -0.000967978 -0.011297627 -0.000503560 3 1 -0.001037554 0.000795522 0.000320536 4 1 0.000480021 0.001530922 -0.000309001 5 6 -0.001110154 -0.001051294 -0.001857526 6 1 0.000571225 -0.000315847 0.000010630 7 1 0.000918950 0.000356224 0.000803737 8 6 -0.000490323 0.000521601 -0.000646541 9 1 -0.000285533 -0.000589469 0.000128945 10 1 -0.000319227 -0.000047011 -0.000766905 11 6 0.002757691 0.003817199 0.002258169 12 1 -0.001081923 0.000764185 -0.001006837 13 1 -0.000045785 0.000286668 -0.000497448 14 6 0.005818623 -0.000235566 0.001068276 15 1 0.000496536 0.000684475 0.001091347 16 1 0.000444125 -0.000025508 -0.000514148 ------------------------------------------------------------------- Cartesian Forces: Max 0.011297627 RMS 0.002380833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005785811 RMS 0.001113780 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 9 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12980 0.00228 0.01047 0.01127 0.01349 Eigenvalues --- 0.01680 0.01735 0.02441 0.02706 0.02976 Eigenvalues --- 0.03509 0.03885 0.04259 0.04578 0.05073 Eigenvalues --- 0.05395 0.05711 0.05904 0.06070 0.06477 Eigenvalues --- 0.07242 0.07869 0.08427 0.08553 0.09203 Eigenvalues --- 0.11493 0.15769 0.18557 0.21564 0.30249 Eigenvalues --- 0.30705 0.30838 0.31001 0.31211 0.31449 Eigenvalues --- 0.38425 0.40681 0.40850 0.41212 0.41743 Eigenvalues --- 0.43812 0.48101 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R3 1 -0.59923 -0.54559 -0.24843 0.22874 0.21281 R5 D18 D20 D24 A22 1 0.19832 -0.14930 0.13519 -0.09433 0.07885 RFO step: Lambda0=1.632250809D-04 Lambda=-9.93234326D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03653529 RMS(Int)= 0.00071760 Iteration 2 RMS(Cart)= 0.00082343 RMS(Int)= 0.00017852 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00017852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63958 -0.00527 0.00000 -0.00895 -0.00884 2.63074 R2 2.03549 0.00015 0.00000 -0.00004 -0.00004 2.03545 R3 2.59644 0.00579 0.00000 0.00758 0.00778 2.60422 R4 2.03574 -0.00029 0.00000 0.00035 0.00035 2.03608 R5 2.59801 0.00461 0.00000 0.00869 0.00861 2.60661 R6 2.03164 0.00005 0.00000 0.00041 0.00041 2.03205 R7 2.02768 0.00004 0.00000 -0.00020 -0.00020 2.02748 R8 2.62121 -0.00080 0.00000 -0.01056 -0.01067 2.61054 R9 4.09809 -0.00012 0.00000 0.04383 0.04369 4.14178 R10 2.03330 -0.00024 0.00000 -0.00178 -0.00178 2.03152 R11 2.02825 -0.00045 0.00000 -0.00183 -0.00183 2.02641 R12 4.18130 -0.00228 0.00000 -0.00042 -0.00035 4.18095 R13 2.02594 -0.00028 0.00000 0.00062 0.00062 2.02656 R14 2.03379 0.00024 0.00000 0.00077 0.00077 2.03456 R15 2.02737 -0.00014 0.00000 -0.00198 -0.00198 2.02539 R16 2.03415 0.00009 0.00000 0.00029 0.00029 2.03443 A1 2.07234 -0.00095 0.00000 -0.01509 -0.01514 2.05719 A2 2.12188 -0.00062 0.00000 -0.00829 -0.00820 2.11368 A3 2.06323 0.00150 0.00000 0.02174 0.02167 2.08489 A4 2.05934 0.00112 0.00000 0.01593 0.01597 2.07532 A5 2.10755 0.00059 0.00000 0.01093 0.01072 2.11827 A6 2.09002 -0.00177 0.00000 -0.02899 -0.02887 2.06115 A7 2.00381 0.00011 0.00000 0.00288 0.00284 2.00665 A8 2.08762 -0.00013 0.00000 -0.00334 -0.00324 2.08438 A9 1.59193 0.00023 0.00000 0.00477 0.00505 1.59698 A10 2.08383 -0.00033 0.00000 -0.00035 -0.00030 2.08353 A11 1.64643 0.00050 0.00000 -0.00888 -0.00844 1.63799 A12 1.89806 0.00004 0.00000 0.00590 0.00505 1.90311 A13 2.07278 0.00031 0.00000 0.01390 0.01376 2.08654 A14 2.08668 0.00004 0.00000 0.00172 0.00177 2.08845 A15 1.90568 0.00040 0.00000 -0.00068 -0.00130 1.90438 A16 2.00645 -0.00016 0.00000 -0.00442 -0.00456 2.00189 A17 1.63618 -0.00050 0.00000 -0.02733 -0.02690 1.60927 A18 1.61430 -0.00036 0.00000 0.00412 0.00432 1.61861 A19 1.78145 0.00019 0.00000 0.01200 0.01151 1.79296 A20 2.10312 -0.00041 0.00000 0.00717 0.00709 2.11021 A21 2.08665 0.00026 0.00000 -0.00083 -0.00071 2.08594 A22 1.52264 0.00034 0.00000 -0.00108 -0.00109 1.52155 A23 1.81272 0.00050 0.00000 -0.00141 -0.00114 1.81158 A24 1.99679 -0.00036 0.00000 -0.01112 -0.01114 1.98564 A25 1.78670 0.00073 0.00000 0.01201 0.01168 1.79837 A26 2.10820 0.00013 0.00000 -0.01147 -0.01137 2.09683 A27 2.07791 0.00012 0.00000 0.01616 0.01594 2.09384 A28 1.53194 -0.00125 0.00000 -0.03747 -0.03754 1.49440 A29 1.81788 -0.00004 0.00000 0.00954 0.00938 1.82726 A30 1.99167 -0.00003 0.00000 0.00064 0.00068 1.99236 D1 -0.01873 0.00066 0.00000 0.02539 0.02553 0.00680 D2 2.87800 0.00017 0.00000 0.01159 0.01153 2.88953 D3 -2.91412 0.00078 0.00000 0.03005 0.03016 -2.88396 D4 -0.01738 0.00028 0.00000 0.01624 0.01616 -0.00123 D5 1.00263 -0.00056 0.00000 -0.00217 -0.00243 1.00020 D6 -0.65267 0.00044 0.00000 0.03831 0.03818 -0.61449 D7 2.99400 -0.00004 0.00000 0.02609 0.02603 3.02003 D8 -1.89399 -0.00012 0.00000 0.00744 0.00735 -1.88665 D9 2.73389 0.00089 0.00000 0.04792 0.04796 2.78185 D10 0.09738 0.00041 0.00000 0.03570 0.03581 0.13319 D11 -1.03830 0.00077 0.00000 0.01701 0.01721 -1.02109 D12 0.60137 0.00118 0.00000 0.02482 0.02482 0.62619 D13 -3.02376 -0.00011 0.00000 0.01061 0.01073 -3.01303 D14 1.85417 0.00067 0.00000 0.00933 0.00950 1.86367 D15 -2.78934 0.00108 0.00000 0.01713 0.01711 -2.77224 D16 -0.13129 -0.00021 0.00000 0.00292 0.00302 -0.12828 D17 -0.04765 -0.00036 0.00000 0.02673 0.02670 -0.02095 D18 2.56767 0.00000 0.00000 0.04865 0.04884 2.61651 D19 -1.89175 -0.00016 0.00000 0.05423 0.05429 -1.83747 D20 -2.68212 0.00038 0.00000 0.02766 0.02743 -2.65469 D21 -0.06680 0.00074 0.00000 0.04959 0.04957 -0.01723 D22 1.75697 0.00057 0.00000 0.05516 0.05501 1.81198 D23 1.74353 -0.00011 0.00000 0.03497 0.03476 1.77829 D24 -1.92433 0.00025 0.00000 0.05689 0.05690 -1.86743 D25 -0.10057 0.00009 0.00000 0.06247 0.06234 -0.03822 D26 3.10345 -0.00065 0.00000 -0.06776 -0.06782 3.03564 D27 0.99828 -0.00032 0.00000 -0.07572 -0.07571 0.92257 D28 -0.99960 -0.00007 0.00000 -0.06389 -0.06388 -1.06348 D29 -1.17272 -0.00049 0.00000 -0.06494 -0.06502 -1.23774 D30 3.00529 -0.00016 0.00000 -0.07290 -0.07291 2.93238 D31 1.00741 0.00009 0.00000 -0.06107 -0.06108 0.94633 D32 0.97511 -0.00062 0.00000 -0.06752 -0.06763 0.90748 D33 -1.13006 -0.00029 0.00000 -0.07547 -0.07552 -1.20559 D34 -3.12794 -0.00003 0.00000 -0.06365 -0.06370 3.09154 D35 -0.78872 0.00020 0.00000 -0.05076 -0.05075 -0.83947 D36 1.32418 0.00011 0.00000 -0.07022 -0.07021 1.25397 D37 -2.96370 -0.00025 0.00000 -0.07859 -0.07863 -3.04234 D38 -2.92207 -0.00004 0.00000 -0.05346 -0.05351 -2.97558 D39 -0.80916 -0.00013 0.00000 -0.07292 -0.07298 -0.88214 D40 1.18614 -0.00049 0.00000 -0.08130 -0.08140 1.10474 D41 1.35009 0.00019 0.00000 -0.04725 -0.04727 1.30282 D42 -2.82019 0.00010 0.00000 -0.06671 -0.06673 -2.88692 D43 -0.82489 -0.00026 0.00000 -0.07508 -0.07515 -0.90004 Item Value Threshold Converged? Maximum Force 0.005786 0.000015 NO RMS Force 0.001114 0.000010 NO Maximum Displacement 0.106270 0.000060 NO RMS Displacement 0.036503 0.000040 NO Predicted change in Energy=-4.737894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310570 -0.076883 0.553430 2 6 0 -0.801255 1.225640 0.527254 3 1 0 -0.938807 -0.843193 0.975642 4 1 0 -1.780344 1.421589 0.932078 5 6 0 1.509997 2.140539 1.890946 6 1 0 2.089808 2.944858 1.474784 7 1 0 0.817163 2.430777 2.657005 8 6 0 2.030985 0.861124 1.897751 9 1 0 3.000681 0.681256 1.469929 10 1 0 1.750678 0.178168 2.675501 11 6 0 0.028155 2.300606 0.284016 12 1 0 0.845491 2.220722 -0.405651 13 1 0 -0.355941 3.301043 0.387697 14 6 0 1.024619 -0.339187 0.335230 15 1 0 1.582274 0.252783 -0.362859 16 1 0 1.405613 -1.337070 0.469724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392129 0.000000 3 H 1.077115 2.121330 0.000000 4 H 2.132845 1.077448 2.416468 0.000000 5 C 3.165497 2.835239 3.966998 3.501808 0.000000 6 H 3.967571 3.494534 4.875549 4.194396 1.075315 7 H 3.461960 2.933850 4.077903 3.277328 1.072895 8 C 2.858310 3.167447 3.546074 3.971508 1.381440 9 H 3.518398 3.954707 4.252979 4.867810 2.128122 10 H 2.969340 3.496359 3.341561 4.129617 2.127052 11 C 2.416561 1.379361 3.361076 2.112658 2.191735 12 H 2.745050 2.138287 3.805163 3.053383 2.392145 13 H 3.382293 2.127223 4.226121 2.420252 2.662377 14 C 1.378094 2.412337 2.125839 3.365171 2.967302 15 H 2.128643 2.723961 3.057548 3.788162 2.940831 16 H 2.130812 3.382463 2.448708 4.239610 3.758261 6 7 8 9 10 6 H 0.000000 7 H 1.811505 0.000000 8 C 2.127042 2.124534 0.000000 9 H 2.440001 3.039363 1.075032 0.000000 10 H 3.035012 2.438451 1.072332 1.808040 0.000000 11 C 2.466456 2.504108 2.947469 3.586724 3.631945 12 H 2.368277 3.069982 2.925673 3.245396 3.805901 13 H 2.700059 2.698758 3.732409 4.393338 4.407293 14 C 3.635679 3.620273 2.212462 2.496731 2.504333 15 H 3.298756 3.801136 2.383648 2.356815 3.043938 16 H 4.451199 4.396265 2.694885 2.760125 2.698234 11 12 13 14 15 11 C 0.000000 12 H 1.072409 0.000000 13 H 1.076640 1.799982 0.000000 14 C 2.822068 2.670978 3.893581 0.000000 15 H 2.650908 2.101776 3.689431 1.071791 0.000000 16 H 3.894170 3.706467 4.962045 1.076576 1.803340 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 1.330334 0.667082 0.289182 2 6 0 1.292124 -0.724488 0.279366 3 1 0 1.886901 1.149948 1.074835 4 1 0 1.810172 -1.265212 1.054053 5 6 0 -1.542173 -0.662118 0.241202 6 1 0 -2.075893 -1.198303 -0.522964 7 1 0 -1.463358 -1.172475 1.181643 8 6 0 -1.526574 0.719008 0.216274 9 1 0 -2.031260 1.240698 -0.576712 10 1 0 -1.452103 1.265520 1.135879 11 6 0 0.381102 -1.412304 -0.494963 12 1 0 0.093251 -1.047580 -1.461492 13 1 0 0.296592 -2.480619 -0.391452 14 6 0 0.457842 1.408667 -0.477597 15 1 0 0.153051 1.053253 -1.441713 16 1 0 0.426716 2.479684 -0.372866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4569807 3.5850427 2.3352663 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 226.9197357105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-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= 0.999959 0.002220 -0.000274 -0.008801 Ang= 1.04 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591278. 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(RHF) = -232.879484481 A.U. after 15 cycles NFock= 15 Conv=0.75D-09 -V/T= 2.0006 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 0.000561322 0.000273529 0.001208609 2 6 0.001485721 0.003912416 -0.000107505 3 1 0.001006238 -0.001094425 -0.000381509 4 1 -0.000187450 -0.001349488 -0.000384248 5 6 -0.000446713 0.000754631 -0.000476168 6 1 -0.000079264 -0.000073947 -0.000063175 7 1 0.000023011 0.000370615 -0.000018280 8 6 0.000282086 -0.001978538 0.000624244 9 1 0.000118398 0.000285555 -0.000407998 10 1 -0.000454999 -0.000254147 0.000244458 11 6 -0.000659293 0.000153772 0.000065989 12 1 -0.000254435 -0.000532004 0.000057837 13 1 -0.000461230 -0.000220224 0.000177029 14 6 -0.000662681 0.000297612 -0.000715951 15 1 0.000118220 -0.000683983 -0.000447842 16 1 -0.000388932 0.000138626 0.000624510 ------------------------------------------------------------------- Cartesian Forces: Max 0.003912416 RMS 0.000832326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001839009 RMS 0.000521252 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 9 10 12 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13124 -0.00051 0.00954 0.01259 0.01429 Eigenvalues --- 0.01725 0.01736 0.02488 0.02816 0.02990 Eigenvalues --- 0.03502 0.03904 0.04285 0.04757 0.05061 Eigenvalues --- 0.05528 0.05887 0.06075 0.06323 0.06620 Eigenvalues --- 0.07298 0.08056 0.08445 0.08556 0.09207 Eigenvalues --- 0.11530 0.15816 0.18562 0.21623 0.30249 Eigenvalues --- 0.30705 0.30839 0.31001 0.31215 0.31447 Eigenvalues --- 0.38495 0.40805 0.40856 0.41209 0.41850 Eigenvalues --- 0.43822 0.48447 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R3 1 -0.59608 -0.54731 -0.24831 0.22805 0.21874 R5 D18 D20 D24 D22 1 0.19939 -0.14974 0.13448 -0.09515 0.07930 RFO step: Lambda0=3.416697518D-07 Lambda=-1.12317071D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11695458 RMS(Int)= 0.00906108 Iteration 2 RMS(Cart)= 0.01144676 RMS(Int)= 0.00244830 Iteration 3 RMS(Cart)= 0.00007970 RMS(Int)= 0.00244736 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00244736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63074 0.00147 0.00000 0.01087 0.01197 2.64271 R2 2.03545 0.00004 0.00000 0.00123 0.00123 2.03669 R3 2.60422 -0.00137 0.00000 0.00392 0.00340 2.60762 R4 2.03608 -0.00022 0.00000 -0.00211 -0.00211 2.03398 R5 2.60661 -0.00152 0.00000 -0.01551 -0.01383 2.59279 R6 2.03205 -0.00007 0.00000 -0.00026 -0.00026 2.03179 R7 2.02748 0.00007 0.00000 -0.00071 -0.00071 2.02677 R8 2.61054 0.00157 0.00000 0.00682 0.00554 2.61608 R9 4.14178 0.00002 0.00000 0.10387 0.10402 4.24579 R10 2.03152 0.00022 0.00000 0.00045 0.00045 2.03197 R11 2.02641 0.00046 0.00000 0.00433 0.00433 2.03074 R12 4.18095 -0.00057 0.00000 -0.13787 -0.13866 4.04229 R13 2.02656 -0.00019 0.00000 -0.00254 -0.00254 2.02402 R14 2.03456 -0.00002 0.00000 -0.00198 -0.00198 2.03258 R15 2.02539 -0.00002 0.00000 0.00099 0.00099 2.02638 R16 2.03443 -0.00019 0.00000 -0.00074 -0.00074 2.03370 A1 2.05719 0.00104 0.00000 0.05599 0.05575 2.11294 A2 2.11368 0.00087 0.00000 0.01129 0.00971 2.12339 A3 2.08489 -0.00184 0.00000 -0.07420 -0.07323 2.01166 A4 2.07532 -0.00135 0.00000 -0.07173 -0.07255 2.00277 A5 2.11827 0.00019 0.00000 -0.00395 -0.00289 2.11538 A6 2.06115 0.00121 0.00000 0.07084 0.07002 2.13117 A7 2.00665 -0.00008 0.00000 -0.00940 -0.00903 1.99762 A8 2.08438 0.00009 0.00000 -0.00165 -0.00216 2.08221 A9 1.59698 -0.00005 0.00000 0.05095 0.05584 1.65281 A10 2.08353 -0.00003 0.00000 0.01572 0.01693 2.10046 A11 1.63799 -0.00037 0.00000 -0.06825 -0.06442 1.57356 A12 1.90311 0.00041 0.00000 0.00568 -0.00487 1.89824 A13 2.08654 0.00003 0.00000 0.00667 0.00763 2.09417 A14 2.08845 -0.00018 0.00000 -0.02541 -0.02474 2.06371 A15 1.90438 -0.00016 0.00000 0.00804 -0.00369 1.90069 A16 2.00189 0.00021 0.00000 0.01192 0.01159 2.01348 A17 1.60927 -0.00012 0.00000 -0.03772 -0.03348 1.57579 A18 1.61861 0.00018 0.00000 0.04584 0.05151 1.67012 A19 1.79296 -0.00083 0.00000 -0.02131 -0.02580 1.76715 A20 2.11021 -0.00045 0.00000 -0.02987 -0.02932 2.08089 A21 2.08594 0.00018 0.00000 0.00912 0.00907 2.09502 A22 1.52155 0.00039 0.00000 -0.01995 -0.02084 1.50072 A23 1.81158 0.00044 0.00000 0.02694 0.03023 1.84180 A24 1.98564 0.00028 0.00000 0.02711 0.02712 2.01276 A25 1.79837 -0.00087 0.00000 -0.04572 -0.05085 1.74752 A26 2.09683 0.00020 0.00000 0.01691 0.01777 2.11459 A27 2.09384 -0.00005 0.00000 -0.01109 -0.01121 2.08263 A28 1.49440 0.00078 0.00000 0.07260 0.07253 1.56693 A29 1.82726 0.00008 0.00000 -0.01622 -0.01347 1.81379 A30 1.99236 -0.00009 0.00000 -0.00612 -0.00628 1.98608 D1 0.00680 -0.00042 0.00000 0.00986 0.00841 0.01521 D2 2.88953 0.00001 0.00000 -0.00156 -0.00387 2.88566 D3 -2.88396 -0.00047 0.00000 0.05147 0.05285 -2.83110 D4 -0.00123 -0.00004 0.00000 0.04005 0.04057 0.03934 D5 1.00020 0.00046 0.00000 0.06758 0.06344 1.06363 D6 -0.61449 0.00000 0.00000 0.00426 0.00375 -0.61074 D7 3.02003 -0.00011 0.00000 0.00664 0.00492 3.02495 D8 -1.88665 0.00000 0.00000 0.09124 0.08793 -1.79871 D9 2.78185 -0.00047 0.00000 0.02792 0.02825 2.81010 D10 0.13319 -0.00058 0.00000 0.03031 0.02942 0.16261 D11 -1.02109 0.00002 0.00000 0.01889 0.02252 -0.99857 D12 0.62619 -0.00015 0.00000 -0.02629 -0.02447 0.60172 D13 -3.01303 -0.00003 0.00000 -0.00408 -0.00115 -3.01418 D14 1.86367 0.00008 0.00000 -0.01277 -0.01189 1.85178 D15 -2.77224 -0.00009 0.00000 -0.05795 -0.05889 -2.83112 D16 -0.12828 0.00003 0.00000 -0.03574 -0.03556 -0.16384 D17 -0.02095 -0.00012 0.00000 0.13740 0.13735 0.11640 D18 2.61651 0.00009 0.00000 0.12573 0.12865 2.74516 D19 -1.83747 0.00012 0.00000 0.17595 0.17796 -1.65950 D20 -2.65469 -0.00006 0.00000 0.12994 0.12722 -2.52747 D21 -0.01723 0.00015 0.00000 0.11826 0.11852 0.10129 D22 1.81198 0.00018 0.00000 0.16848 0.16783 1.97981 D23 1.77829 0.00014 0.00000 0.20387 0.20297 1.98127 D24 -1.86743 0.00035 0.00000 0.19219 0.19427 -1.67316 D25 -0.03822 0.00038 0.00000 0.24241 0.24358 0.20536 D26 3.03564 -0.00022 0.00000 -0.17716 -0.17535 2.86028 D27 0.92257 0.00021 0.00000 -0.14010 -0.13955 0.78302 D28 -1.06348 -0.00020 0.00000 -0.16460 -0.16381 -1.22730 D29 -1.23774 -0.00033 0.00000 -0.18631 -0.18576 -1.42350 D30 2.93238 0.00010 0.00000 -0.14926 -0.14995 2.78243 D31 0.94633 -0.00031 0.00000 -0.17376 -0.17422 0.77211 D32 0.90748 -0.00041 0.00000 -0.19831 -0.19622 0.71125 D33 -1.20559 0.00003 0.00000 -0.16126 -0.16041 -1.36600 D34 3.09154 -0.00038 0.00000 -0.18576 -0.18468 2.90686 D35 -0.83947 -0.00008 0.00000 -0.23035 -0.22914 -1.06861 D36 1.25397 0.00026 0.00000 -0.19883 -0.19920 1.05477 D37 -3.04234 0.00037 0.00000 -0.18732 -0.18767 3.05318 D38 -2.97558 -0.00002 0.00000 -0.22336 -0.22244 3.08517 D39 -0.88214 0.00032 0.00000 -0.19184 -0.19250 -1.07464 D40 1.10474 0.00043 0.00000 -0.18033 -0.18097 0.92378 D41 1.30282 -0.00024 0.00000 -0.23561 -0.23404 1.06878 D42 -2.88692 0.00010 0.00000 -0.20410 -0.20410 -3.09103 D43 -0.90004 0.00021 0.00000 -0.19259 -0.19257 -1.09261 Item Value Threshold Converged? Maximum Force 0.001839 0.000015 NO RMS Force 0.000521 0.000010 NO Maximum Displacement 0.513834 0.000060 NO RMS Displacement 0.122460 0.000040 NO Predicted change in Energy=-1.095394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263145 -0.055941 0.544774 2 6 0 -0.808693 1.231633 0.559747 3 1 0 -0.791140 -0.888706 0.979870 4 1 0 -1.766497 1.309598 1.044544 5 6 0 1.574780 2.136764 1.837698 6 1 0 2.243416 2.828667 1.357904 7 1 0 0.928262 2.579438 2.570061 8 6 0 1.936185 0.804163 1.937913 9 1 0 2.919183 0.489757 1.636130 10 1 0 1.478769 0.209722 2.707474 11 6 0 -0.038113 2.333334 0.285942 12 1 0 0.750166 2.254124 -0.434837 13 1 0 -0.444562 3.320573 0.416562 14 6 0 1.077700 -0.271659 0.300442 15 1 0 1.622977 0.346031 -0.385842 16 1 0 1.479258 -1.264727 0.404094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398462 0.000000 3 H 1.077768 2.161631 0.000000 4 H 2.091538 1.076333 2.405835 0.000000 5 C 3.139678 2.851905 3.935341 3.532340 0.000000 6 H 3.907045 3.535950 4.813554 4.299438 1.075178 7 H 3.530788 2.979085 4.184862 3.346852 1.072521 8 C 2.741837 3.101037 3.349918 3.842320 1.384370 9 H 3.408234 3.950448 4.012148 4.793507 2.135575 10 H 2.789644 3.299927 3.056738 3.808782 2.116416 11 C 2.413767 1.372045 3.380847 2.147282 2.246778 12 H 2.706074 2.112990 3.775499 3.068271 2.420367 13 H 3.383814 2.125267 4.260922 2.487145 2.738389 14 C 1.379891 2.426027 2.082049 3.338191 2.900129 15 H 2.141281 2.755259 3.036067 3.803025 2.855377 16 H 2.125306 3.389803 2.372260 4.191927 3.692490 6 7 8 9 10 6 H 0.000000 7 H 1.805843 0.000000 8 C 2.128243 2.137082 0.000000 9 H 2.450423 3.033605 1.075272 0.000000 10 H 3.043829 2.436697 1.074622 1.816863 0.000000 11 C 2.569014 2.492317 2.994199 3.737296 3.560123 12 H 2.402876 3.027698 3.023073 3.479443 3.818973 13 H 2.890212 2.659226 3.783489 4.562417 4.315655 14 C 3.476945 3.647226 2.139089 2.398933 2.487245 15 H 3.096624 3.769363 2.389106 2.406071 3.099675 16 H 4.271951 4.446641 2.615662 2.582540 2.734879 11 12 13 14 15 11 C 0.000000 12 H 1.071066 0.000000 13 H 1.075594 1.813717 0.000000 14 C 2.833944 2.650942 3.903191 0.000000 15 H 2.675797 2.098814 3.710320 1.072313 0.000000 16 H 3.906715 3.690215 4.972546 1.076186 1.799776 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 1.193832 0.830584 0.263436 2 6 0 1.360817 -0.556664 0.321352 3 1 0 1.605001 1.472481 1.025336 4 1 0 1.907596 -0.909312 1.178771 5 6 0 -1.474378 -0.821122 0.162944 6 1 0 -1.950450 -1.287712 -0.680653 7 1 0 -1.392219 -1.448088 1.029237 8 6 0 -1.533919 0.555280 0.298786 9 1 0 -2.140525 1.135866 -0.372897 10 1 0 -1.400457 0.975795 1.278668 11 6 0 0.606631 -1.396559 -0.458575 12 1 0 0.319559 -1.080830 -1.440963 13 1 0 0.665621 -2.461076 -0.316360 14 6 0 0.236433 1.411847 -0.542552 15 1 0 -0.017254 0.990070 -1.495234 16 1 0 0.066630 2.472606 -0.478255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4127420 3.6661272 2.3780442 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 227.6210057526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 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= 0.998033 0.005453 0.001500 -0.062436 Ang= 7.19 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591276. 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(RHF) = -232.877132783 A.U. after 16 cycles NFock= 16 Conv=0.47D-09 -V/T= 2.0006 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 0.005716168 -0.000875763 -0.002917192 2 6 -0.002062275 -0.018700841 0.004610188 3 1 -0.006520623 0.004412817 -0.000525523 4 1 -0.001581293 0.008048556 -0.002358915 5 6 0.000338811 0.002363699 0.000027096 6 1 0.000505283 0.000143052 -0.000638830 7 1 -0.000462783 -0.001337840 0.000191936 8 6 -0.000939946 0.001448684 0.000218944 9 1 0.000111850 0.000823998 0.000453241 10 1 0.003039317 -0.000522253 -0.000105145 11 6 0.000969745 -0.000987785 0.001362300 12 1 0.000330062 0.002565562 -0.000651283 13 1 0.001063538 0.000435482 0.000485986 14 6 -0.000480487 0.002700331 0.000116839 15 1 0.000200585 -0.000072916 -0.000561297 16 1 -0.000227953 -0.000444783 0.000291654 ------------------------------------------------------------------- Cartesian Forces: Max 0.018700841 RMS 0.003520308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008797413 RMS 0.002129813 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13110 -0.00137 0.01207 0.01263 0.01429 Eigenvalues --- 0.01728 0.01750 0.02484 0.02839 0.02992 Eigenvalues --- 0.03505 0.03912 0.04277 0.04878 0.05087 Eigenvalues --- 0.05531 0.05894 0.06210 0.06350 0.06810 Eigenvalues --- 0.07340 0.08242 0.08441 0.08548 0.09271 Eigenvalues --- 0.11461 0.15770 0.18553 0.21613 0.30249 Eigenvalues --- 0.30707 0.30839 0.30998 0.31218 0.31439 Eigenvalues --- 0.38398 0.40774 0.40856 0.41208 0.41792 Eigenvalues --- 0.43766 0.48389 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R3 1 0.59485 0.54751 0.24876 -0.22905 -0.21039 R5 D18 D20 D22 D24 1 -0.20682 0.14714 -0.13687 -0.08869 0.08570 RFO step: Lambda0=1.563217329D-05 Lambda=-5.58379556D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.773 Iteration 1 RMS(Cart)= 0.06821357 RMS(Int)= 0.00328132 Iteration 2 RMS(Cart)= 0.00376775 RMS(Int)= 0.00111021 Iteration 3 RMS(Cart)= 0.00000654 RMS(Int)= 0.00111019 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64271 -0.00599 0.00000 -0.01777 -0.01739 2.62532 R2 2.03669 -0.00043 0.00000 -0.00290 -0.00290 2.03379 R3 2.60762 0.00195 0.00000 -0.00753 -0.00691 2.60071 R4 2.03398 0.00093 0.00000 0.00367 0.00367 2.03765 R5 2.59279 0.00352 0.00000 0.01511 0.01490 2.60769 R6 2.03179 0.00069 0.00000 0.00152 0.00152 2.03331 R7 2.02677 -0.00014 0.00000 -0.00055 -0.00055 2.02622 R8 2.61608 -0.00042 0.00000 0.01240 0.01224 2.62832 R9 4.24579 -0.00134 0.00000 -0.04085 -0.04034 4.20545 R10 2.03197 -0.00027 0.00000 0.00022 0.00022 2.03219 R11 2.03074 -0.00108 0.00000 -0.00154 -0.00154 2.02920 R12 4.04229 0.00307 0.00000 0.08531 0.08439 4.12669 R13 2.02402 0.00049 0.00000 0.00121 0.00121 2.02523 R14 2.03258 0.00006 0.00000 0.00141 0.00141 2.03399 R15 2.02638 0.00042 0.00000 0.00249 0.00249 2.02887 R16 2.03370 0.00035 0.00000 0.00041 0.00041 2.03411 A1 2.11294 -0.00671 0.00000 -0.10617 -0.10701 2.00594 A2 2.12339 -0.00206 0.00000 -0.01984 -0.02075 2.10264 A3 2.01166 0.00880 0.00000 0.13793 0.13870 2.15036 A4 2.00277 0.00815 0.00000 0.12226 0.12352 2.12628 A5 2.11538 -0.00073 0.00000 0.02197 0.02024 2.13562 A6 2.13117 -0.00735 0.00000 -0.13311 -0.13349 1.99768 A7 1.99762 0.00047 0.00000 0.01396 0.01381 2.01143 A8 2.08221 0.00033 0.00000 -0.01680 -0.01616 2.06605 A9 1.65281 -0.00021 0.00000 -0.00125 -0.00070 1.65211 A10 2.10046 -0.00061 0.00000 0.00201 0.00175 2.10222 A11 1.57356 0.00150 0.00000 -0.00533 -0.00415 1.56941 A12 1.89824 -0.00150 0.00000 0.01044 0.00838 1.90662 A13 2.09417 -0.00063 0.00000 -0.00621 -0.00602 2.08815 A14 2.06371 0.00104 0.00000 0.02334 0.02399 2.08770 A15 1.90069 -0.00069 0.00000 -0.03577 -0.03891 1.86178 A16 2.01348 -0.00071 0.00000 -0.01547 -0.01589 1.99759 A17 1.57579 0.00134 0.00000 0.01311 0.01451 1.59030 A18 1.67012 -0.00015 0.00000 0.01809 0.01939 1.68951 A19 1.76715 0.00414 0.00000 0.04960 0.04724 1.81440 A20 2.08089 0.00143 0.00000 0.04053 0.04044 2.12133 A21 2.09502 -0.00099 0.00000 -0.02780 -0.02679 2.06823 A22 1.50072 -0.00217 0.00000 -0.03631 -0.03579 1.46492 A23 1.84180 -0.00146 0.00000 -0.01301 -0.01235 1.82945 A24 2.01276 -0.00072 0.00000 -0.01179 -0.01234 2.00042 A25 1.74752 0.00371 0.00000 -0.00290 -0.00328 1.74424 A26 2.11459 -0.00059 0.00000 -0.01860 -0.01876 2.09583 A27 2.08263 -0.00046 0.00000 0.00156 0.00142 2.08405 A28 1.56693 -0.00156 0.00000 0.04003 0.03932 1.60625 A29 1.81379 -0.00100 0.00000 -0.01889 -0.01769 1.79610 A30 1.98608 0.00038 0.00000 0.00862 0.00876 1.99484 D1 0.01521 0.00163 0.00000 0.00400 -0.00084 0.01437 D2 2.88566 0.00079 0.00000 0.02696 0.02564 2.91130 D3 -2.83110 0.00006 0.00000 -0.06742 -0.06867 -2.89977 D4 0.03934 -0.00077 0.00000 -0.04446 -0.04219 -0.00285 D5 1.06363 -0.00114 0.00000 0.01809 0.01735 1.08098 D6 -0.61074 -0.00145 0.00000 -0.02335 -0.02265 -0.63339 D7 3.02495 -0.00002 0.00000 -0.00633 -0.00587 3.01908 D8 -1.79871 -0.00026 0.00000 -0.01224 -0.01502 -1.81373 D9 2.81010 -0.00058 0.00000 -0.05368 -0.05501 2.75509 D10 0.16261 0.00085 0.00000 -0.03665 -0.03823 0.12437 D11 -0.99857 0.00050 0.00000 0.05799 0.05860 -0.93996 D12 0.60172 0.00062 0.00000 0.05244 0.05391 0.65563 D13 -3.01418 -0.00022 0.00000 0.05167 0.05354 -2.96064 D14 1.85178 0.00211 0.00000 0.12469 0.12178 1.97356 D15 -2.83112 0.00223 0.00000 0.11913 0.11708 -2.71404 D16 -0.16384 0.00139 0.00000 0.11836 0.11672 -0.04712 D17 0.11640 0.00056 0.00000 0.09836 0.09825 0.21466 D18 2.74516 -0.00026 0.00000 0.09758 0.09824 2.84340 D19 -1.65950 -0.00036 0.00000 0.10857 0.10829 -1.55122 D20 -2.52747 0.00001 0.00000 0.09642 0.09582 -2.43164 D21 0.10129 -0.00082 0.00000 0.09564 0.09581 0.19710 D22 1.97981 -0.00091 0.00000 0.10663 0.10586 2.08567 D23 1.98127 -0.00058 0.00000 0.09516 0.09457 2.07584 D24 -1.67316 -0.00140 0.00000 0.09438 0.09456 -1.57860 D25 0.20536 -0.00150 0.00000 0.10537 0.10461 0.30997 D26 2.86028 0.00007 0.00000 -0.14573 -0.14618 2.71410 D27 0.78302 -0.00111 0.00000 -0.18172 -0.18152 0.60150 D28 -1.22730 0.00032 0.00000 -0.15883 -0.15917 -1.38646 D29 -1.42350 0.00067 0.00000 -0.13226 -0.13271 -1.55621 D30 2.78243 -0.00050 0.00000 -0.16824 -0.16805 2.61437 D31 0.77211 0.00092 0.00000 -0.14535 -0.14570 0.62641 D32 0.71125 0.00029 0.00000 -0.12996 -0.13068 0.58058 D33 -1.36600 -0.00089 0.00000 -0.16594 -0.16602 -1.53202 D34 2.90686 0.00054 0.00000 -0.14305 -0.14366 2.76320 D35 -1.06861 0.00044 0.00000 -0.09309 -0.09283 -1.16145 D36 1.05477 -0.00010 0.00000 -0.10410 -0.10393 0.95083 D37 3.05318 -0.00023 0.00000 -0.08639 -0.08649 2.96669 D38 3.08517 0.00072 0.00000 -0.08386 -0.08368 3.00148 D39 -1.07464 0.00019 0.00000 -0.09487 -0.09478 -1.16942 D40 0.92378 0.00005 0.00000 -0.07716 -0.07734 0.84643 D41 1.06878 0.00129 0.00000 -0.07073 -0.07076 0.99802 D42 -3.09103 0.00075 0.00000 -0.08174 -0.08186 3.11030 D43 -1.09261 0.00062 0.00000 -0.06403 -0.06442 -1.15703 Item Value Threshold Converged? Maximum Force 0.008797 0.000015 NO RMS Force 0.002130 0.000010 NO Maximum Displacement 0.220644 0.000060 NO RMS Displacement 0.068095 0.000040 NO Predicted change in Energy=-3.860063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246132 -0.104884 0.534618 2 6 0 -0.803998 1.167271 0.555954 3 1 0 -0.873403 -0.882112 0.935523 4 1 0 -1.786999 1.350418 0.959494 5 6 0 1.607338 2.149078 1.804817 6 1 0 2.280940 2.770582 1.241145 7 1 0 1.010843 2.663581 2.532251 8 6 0 1.936719 0.809642 1.983370 9 1 0 2.926644 0.468166 1.738622 10 1 0 1.447482 0.240691 2.751488 11 6 0 -0.056030 2.305602 0.334700 12 1 0 0.735576 2.324737 -0.387484 13 1 0 -0.507421 3.262878 0.530593 14 6 0 1.096450 -0.274094 0.283894 15 1 0 1.597155 0.364040 -0.419500 16 1 0 1.533383 -1.252824 0.382992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389261 0.000000 3 H 1.076233 2.085393 0.000000 4 H 2.161641 1.078276 2.412349 0.000000 5 C 3.182624 2.887584 4.012214 3.588029 0.000000 6 H 3.892759 3.543576 4.835851 4.317907 1.075981 7 H 3.637983 3.072188 4.321095 3.467835 1.072231 8 C 2.774901 3.110778 3.443370 3.899594 1.390849 9 H 3.441586 3.975567 4.112003 4.858378 2.137853 10 H 2.811095 3.278426 3.153556 3.860648 2.136277 11 C 2.426220 1.379930 3.345237 2.073403 2.225429 12 H 2.777964 2.144782 3.824009 3.021098 2.365800 13 H 3.377885 2.116641 4.180772 2.340679 2.708580 14 C 1.376234 2.400677 2.162088 3.377833 2.906196 15 H 2.127895 2.713342 3.081012 3.785111 2.852025 16 H 2.123071 3.368994 2.497065 4.258422 3.687817 6 7 8 9 10 6 H 0.000000 7 H 1.814264 0.000000 8 C 2.124776 2.143737 0.000000 9 H 2.442444 3.019932 1.075388 0.000000 10 H 3.062048 2.471663 1.073807 1.807087 0.000000 11 C 2.549368 2.468926 2.987818 3.774057 3.516428 12 H 2.288965 2.952192 3.059282 3.573228 3.834475 13 H 2.919281 2.582812 3.755363 4.589395 4.229377 14 C 3.404320 3.700321 2.183748 2.452915 2.545043 15 H 3.002789 3.787411 2.467316 2.536902 3.176913 16 H 4.181275 4.497843 2.641525 2.596288 2.801381 11 12 13 14 15 11 C 0.000000 12 H 1.071707 0.000000 13 H 1.076339 1.807765 0.000000 14 C 2.825884 2.708302 3.891456 0.000000 15 H 2.659229 2.141886 3.706100 1.073631 0.000000 16 H 3.897558 3.745540 4.957643 1.076403 1.806186 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 1.260574 0.775587 0.253559 2 6 0 1.337451 -0.610331 0.311590 3 1 0 1.803455 1.292794 1.025606 4 1 0 1.891366 -1.117209 1.085497 5 6 0 -1.541061 -0.728033 0.115475 6 1 0 -1.996409 -1.081994 -0.792877 7 1 0 -1.560125 -1.418317 0.935733 8 6 0 -1.509522 0.642796 0.348487 9 1 0 -2.101321 1.300036 -0.263289 10 1 0 -1.321412 1.008262 1.340511 11 6 0 0.502004 -1.427794 -0.421887 12 1 0 0.203247 -1.173936 -1.419312 13 1 0 0.497132 -2.482482 -0.207142 14 6 0 0.332420 1.389810 -0.555935 15 1 0 0.082880 0.962691 -1.508816 16 1 0 0.209994 2.457949 -0.503652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424071 3.6037269 2.3531840 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 227.0359010373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.19D-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= 0.999456 -0.002020 -0.001731 0.032875 Ang= -3.78 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591191. 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(RHF) = -232.875417752 A.U. after 16 cycles NFock= 16 Conv=0.68D-09 -V/T= 2.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014778640 0.008442279 -0.001292752 2 6 0.000599790 0.013923814 -0.001417886 3 1 0.007251444 -0.006772333 -0.000201124 4 1 -0.000460017 -0.009506078 0.001768241 5 6 -0.001133490 -0.005290993 0.001146700 6 1 0.000923500 0.000917829 0.002552704 7 1 -0.001137111 -0.000701392 -0.000206973 8 6 -0.001051904 0.005029032 -0.007088792 9 1 -0.000662535 0.000016466 -0.002731580 10 1 0.000707468 0.001078192 0.001000828 11 6 0.006060598 -0.001456958 0.000526739 12 1 -0.000376357 0.000032435 -0.000957199 13 1 0.000702133 0.000670209 -0.001812301 14 6 0.002374942 -0.006615499 0.006978908 15 1 0.001192348 0.000711248 0.002989066 16 1 -0.000212167 -0.000478250 -0.001254579 ------------------------------------------------------------------- Cartesian Forces: Max 0.014778640 RMS 0.004478818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010134168 RMS 0.002439551 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13079 -0.00458 0.01192 0.01414 0.01538 Eigenvalues --- 0.01728 0.01824 0.02559 0.02830 0.02980 Eigenvalues --- 0.03502 0.03915 0.04309 0.05019 0.05161 Eigenvalues --- 0.05537 0.05907 0.06310 0.06337 0.07079 Eigenvalues --- 0.07398 0.08422 0.08526 0.09114 0.09943 Eigenvalues --- 0.11897 0.15773 0.18518 0.21768 0.30249 Eigenvalues --- 0.30707 0.30842 0.30998 0.31219 0.31433 Eigenvalues --- 0.38312 0.40789 0.40865 0.41209 0.41784 Eigenvalues --- 0.43719 0.48367 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R5 1 0.59671 0.54337 0.24901 -0.22959 -0.21022 R3 D18 D20 D22 A18 1 -0.20657 0.14475 -0.13966 -0.09508 -0.08726 RFO step: Lambda0=3.753806346D-05 Lambda=-5.27910265D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08023807 RMS(Int)= 0.00358386 Iteration 2 RMS(Cart)= 0.00446299 RMS(Int)= 0.00123889 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00123889 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62532 0.00131 0.00000 0.00382 0.00470 2.63003 R2 2.03379 0.00059 0.00000 0.00118 0.00118 2.03497 R3 2.60071 0.00213 0.00000 0.00168 0.00244 2.60314 R4 2.03765 -0.00053 0.00000 -0.00124 -0.00124 2.03641 R5 2.60769 0.00273 0.00000 -0.00330 -0.00314 2.60455 R6 2.03331 -0.00023 0.00000 -0.00077 -0.00077 2.03254 R7 2.02622 0.00016 0.00000 0.00053 0.00053 2.02675 R8 2.62832 -0.00539 0.00000 -0.00878 -0.00961 2.61871 R9 4.20545 -0.00045 0.00000 -0.01136 -0.01154 4.19391 R10 2.03219 0.00001 0.00000 -0.00006 -0.00006 2.03213 R11 2.02920 -0.00018 0.00000 -0.00103 -0.00103 2.02817 R12 4.12669 -0.00462 0.00000 0.00477 0.00434 4.13103 R13 2.02523 0.00037 0.00000 0.00040 0.00040 2.02563 R14 2.03399 -0.00003 0.00000 0.00008 0.00008 2.03407 R15 2.02887 -0.00098 0.00000 -0.00205 -0.00205 2.02682 R16 2.03411 0.00023 0.00000 0.00028 0.00028 2.03439 A1 2.00594 0.00958 0.00000 0.04147 0.04155 2.04749 A2 2.10264 0.00028 0.00000 0.01002 0.00928 2.11191 A3 2.15036 -0.01013 0.00000 -0.05397 -0.05353 2.09683 A4 2.12628 -0.00927 0.00000 -0.04283 -0.04226 2.08403 A5 2.13562 -0.00075 0.00000 -0.00987 -0.01119 2.12442 A6 1.99768 0.00996 0.00000 0.05056 0.05112 2.04879 A7 2.01143 -0.00011 0.00000 -0.00314 -0.00332 2.00811 A8 2.06605 -0.00039 0.00000 0.01210 0.01294 2.07900 A9 1.65211 0.00059 0.00000 -0.02679 -0.02486 1.62725 A10 2.10222 0.00020 0.00000 -0.01037 -0.01037 2.09185 A11 1.56941 0.00006 0.00000 0.02404 0.02688 1.59629 A12 1.90662 0.00000 0.00000 0.00438 -0.00131 1.90531 A13 2.08815 0.00031 0.00000 -0.00109 -0.00093 2.08722 A14 2.08770 -0.00124 0.00000 -0.00748 -0.00643 2.08127 A15 1.86178 0.00265 0.00000 0.03899 0.03314 1.89493 A16 1.99759 0.00075 0.00000 0.00610 0.00557 2.00316 A17 1.59030 -0.00170 0.00000 0.00112 0.00374 1.59403 A18 1.68951 -0.00062 0.00000 -0.03635 -0.03426 1.65525 A19 1.81440 -0.00029 0.00000 -0.01060 -0.01310 1.80130 A20 2.12133 0.00012 0.00000 -0.01193 -0.01224 2.10909 A21 2.06823 0.00015 0.00000 0.01288 0.01364 2.08186 A22 1.46492 0.00089 0.00000 0.02550 0.02591 1.49084 A23 1.82945 0.00022 0.00000 -0.00662 -0.00510 1.82435 A24 2.00042 -0.00064 0.00000 -0.00541 -0.00553 1.99489 A25 1.74424 0.00084 0.00000 0.03481 0.03208 1.77632 A26 2.09583 0.00018 0.00000 0.00364 0.00423 2.10006 A27 2.08405 0.00013 0.00000 0.00380 0.00360 2.08766 A28 1.60625 -0.00385 0.00000 -0.06090 -0.06071 1.54554 A29 1.79610 0.00211 0.00000 0.01497 0.01634 1.81244 A30 1.99484 0.00006 0.00000 -0.00383 -0.00393 1.99091 D1 0.01437 -0.00176 0.00000 -0.00025 -0.00073 0.01365 D2 2.91130 -0.00074 0.00000 -0.00437 -0.00521 2.90609 D3 -2.89977 0.00081 0.00000 0.01841 0.01889 -2.88088 D4 -0.00285 0.00184 0.00000 0.01428 0.01441 0.01156 D5 1.08098 -0.00294 0.00000 -0.04114 -0.04282 1.03816 D6 -0.63339 0.00106 0.00000 0.00881 0.00857 -0.62482 D7 3.01908 0.00024 0.00000 0.00198 0.00102 3.02011 D8 -1.81373 -0.00294 0.00000 -0.03459 -0.03572 -1.84945 D9 2.75509 0.00106 0.00000 0.01536 0.01567 2.77076 D10 0.12437 0.00025 0.00000 0.00854 0.00813 0.13250 D11 -0.93996 0.00020 0.00000 -0.04874 -0.04733 -0.98729 D12 0.65563 0.00112 0.00000 -0.02778 -0.02754 0.62809 D13 -2.96064 0.00005 0.00000 -0.03967 -0.03863 -2.99927 D14 1.97356 -0.00123 0.00000 -0.06408 -0.06361 1.90995 D15 -2.71404 -0.00031 0.00000 -0.04312 -0.04382 -2.75786 D16 -0.04712 -0.00138 0.00000 -0.05501 -0.05490 -0.10202 D17 0.21466 -0.00131 0.00000 -0.11802 -0.11802 0.09664 D18 2.84340 -0.00151 0.00000 -0.12164 -0.12028 2.72312 D19 -1.55122 -0.00106 0.00000 -0.14385 -0.14369 -1.69491 D20 -2.43164 -0.00061 0.00000 -0.11412 -0.11553 -2.54717 D21 0.19710 -0.00080 0.00000 -0.11775 -0.11779 0.07931 D22 2.08567 -0.00036 0.00000 -0.13996 -0.14120 1.94446 D23 2.07584 -0.00078 0.00000 -0.14228 -0.14334 1.93251 D24 -1.57860 -0.00098 0.00000 -0.14590 -0.14560 -1.72420 D25 0.30997 -0.00053 0.00000 -0.16811 -0.16901 0.14096 D26 2.71410 0.00063 0.00000 0.16629 0.16593 2.88003 D27 0.60150 0.00032 0.00000 0.17309 0.17315 0.77465 D28 -1.38646 0.00077 0.00000 0.17252 0.17259 -1.21387 D29 -1.55621 0.00055 0.00000 0.16430 0.16366 -1.39255 D30 2.61437 0.00023 0.00000 0.17110 0.17088 2.78525 D31 0.62641 0.00068 0.00000 0.17052 0.17032 0.79673 D32 0.58058 0.00079 0.00000 0.16397 0.16341 0.74398 D33 -1.53202 0.00048 0.00000 0.17077 0.17063 -1.36139 D34 2.76320 0.00093 0.00000 0.17019 0.17006 2.93326 D35 -1.16145 0.00137 0.00000 0.15699 0.15779 -1.00366 D36 0.95083 0.00081 0.00000 0.15208 0.15224 1.10307 D37 2.96669 0.00014 0.00000 0.13385 0.13400 3.10069 D38 3.00148 0.00111 0.00000 0.14970 0.15000 -3.13170 D39 -1.16942 0.00055 0.00000 0.14480 0.14445 -1.02496 D40 0.84643 -0.00012 0.00000 0.12657 0.12622 0.97265 D41 0.99802 0.00064 0.00000 0.14617 0.14636 1.14438 D42 3.11030 0.00008 0.00000 0.14126 0.14081 -3.03207 D43 -1.15703 -0.00059 0.00000 0.12303 0.12257 -1.03446 Item Value Threshold Converged? Maximum Force 0.010134 0.000015 NO RMS Force 0.002440 0.000010 NO Maximum Displacement 0.265783 0.000060 NO RMS Displacement 0.079869 0.000040 NO Predicted change in Energy=-4.241119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279967 -0.085391 0.541598 2 6 0 -0.806969 1.202722 0.543292 3 1 0 -0.893080 -0.870633 0.950393 4 1 0 -1.787306 1.372769 0.957162 5 6 0 1.563759 2.147880 1.850579 6 1 0 2.198070 2.866714 1.362944 7 1 0 0.911195 2.552172 2.599573 8 6 0 1.981951 0.829665 1.938692 9 1 0 2.967101 0.561446 1.601164 10 1 0 1.588128 0.205560 2.717978 11 6 0 -0.019479 2.308181 0.303633 12 1 0 0.786074 2.266446 -0.402310 13 1 0 -0.435245 3.291101 0.443642 14 6 0 1.060680 -0.303238 0.311859 15 1 0 1.597744 0.311421 -0.383921 16 1 0 1.465889 -1.294044 0.426199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391750 0.000000 3 H 1.076859 2.114698 0.000000 4 H 2.137988 1.077620 2.415065 0.000000 5 C 3.178091 2.867521 3.994724 3.553679 0.000000 6 H 3.940837 3.531424 4.867562 4.275483 1.075574 7 H 3.551178 3.000232 4.206043 3.372005 1.072512 8 C 2.811668 3.140762 3.483325 3.932641 1.385763 9 H 3.476282 3.971641 4.168375 4.865940 2.132686 10 H 2.882891 3.385273 3.230935 3.982010 2.127342 11 C 2.419436 1.378266 3.359515 2.104118 2.219320 12 H 2.749281 2.136225 3.806656 3.044521 2.386286 13 H 3.381480 2.123544 4.217398 2.402451 2.698601 14 C 1.377524 2.410309 2.132332 3.366963 2.937470 15 H 2.130691 2.727046 3.062980 3.792562 2.892529 16 H 2.126540 3.378377 2.453322 4.239940 3.726296 6 7 8 9 10 6 H 0.000000 7 H 1.812245 0.000000 8 C 2.127853 2.133145 0.000000 9 H 2.441806 3.030933 1.075355 0.000000 10 H 3.047931 2.445167 1.073261 1.809833 0.000000 11 C 2.520242 2.489383 2.977440 3.695177 3.582524 12 H 2.338840 3.018044 2.995789 3.417281 3.824491 13 H 2.821271 2.647066 3.759878 4.512963 4.334421 14 C 3.528035 3.661877 2.186046 2.458542 2.515250 15 H 3.153006 3.793882 2.410544 2.424503 3.103719 16 H 4.327295 4.452484 2.657837 2.660268 2.741533 11 12 13 14 15 11 C 0.000000 12 H 1.071920 0.000000 13 H 1.076381 1.804764 0.000000 14 C 2.826008 2.681179 3.895438 0.000000 15 H 2.659923 2.116900 3.700864 1.072545 0.000000 16 H 3.898380 3.718288 4.963686 1.076552 1.803108 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 1.286972 0.735935 0.269396 2 6 0 1.324794 -0.654955 0.300424 3 1 0 1.822986 1.262139 1.041032 4 1 0 1.867732 -1.152066 1.087422 5 6 0 -1.539480 -0.714237 0.177562 6 1 0 -2.033688 -1.171176 -0.661380 7 1 0 -1.500209 -1.315965 1.064502 8 6 0 -1.523845 0.667630 0.280220 9 1 0 -2.078618 1.258864 -0.426220 10 1 0 -1.398376 1.120391 1.245183 11 6 0 0.466002 -1.420349 -0.458699 12 1 0 0.170800 -1.105534 -1.439902 13 1 0 0.437470 -2.485756 -0.308068 14 6 0 0.373985 1.403561 -0.516927 15 1 0 0.093415 1.009673 -1.474260 16 1 0 0.287915 2.473917 -0.440163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4450521 3.5946708 2.3397017 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 226.9240618661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.14D-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= 0.999963 -0.000913 0.000737 0.008580 Ang= -0.99 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591179. 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(RHF) = -232.878997969 A.U. after 17 cycles NFock= 17 Conv=0.30D-09 -V/T= 2.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004067664 0.002688416 0.000062847 2 6 0.000661957 0.005051384 -0.000184491 3 1 0.002311115 -0.002107436 -0.000135755 4 1 -0.000215612 -0.002953093 0.000117659 5 6 -0.000580025 -0.001999413 0.000224823 6 1 0.000204623 0.000173789 0.000797961 7 1 -0.000405820 -0.000237268 -0.000162913 8 6 -0.000754433 0.001875797 -0.001628960 9 1 -0.000460785 0.000131238 -0.001160870 10 1 0.000659257 0.000126782 0.000360549 11 6 0.001876594 -0.000839267 0.000016494 12 1 -0.000238973 0.000058312 -0.000405397 13 1 0.000277567 0.000119322 -0.000260816 14 6 0.000629278 -0.001971554 0.001650336 15 1 0.000412458 0.000048964 0.000766758 16 1 -0.000309537 -0.000165972 -0.000058224 ------------------------------------------------------------------- Cartesian Forces: Max 0.005051384 RMS 0.001407513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003187767 RMS 0.000755227 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 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13099 0.00149 0.00822 0.01384 0.01502 Eigenvalues --- 0.01720 0.01802 0.02560 0.02810 0.02987 Eigenvalues --- 0.03506 0.03902 0.04304 0.05025 0.05170 Eigenvalues --- 0.05534 0.05920 0.06305 0.06351 0.07117 Eigenvalues --- 0.07433 0.08436 0.08535 0.09171 0.10553 Eigenvalues --- 0.12777 0.15852 0.18569 0.22259 0.30250 Eigenvalues --- 0.30708 0.30844 0.31004 0.31220 0.31449 Eigenvalues --- 0.38461 0.40821 0.40880 0.41210 0.41859 Eigenvalues --- 0.43809 0.48430 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R3 1 -0.59725 -0.54393 -0.24908 0.23001 0.21234 R5 D18 D20 D22 D24 1 0.20530 -0.14604 0.13836 0.08825 -0.08660 RFO step: Lambda0=2.060420451D-06 Lambda=-9.77978449D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04647276 RMS(Int)= 0.00120854 Iteration 2 RMS(Cart)= 0.00147910 RMS(Int)= 0.00040095 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00040095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63003 0.00064 0.00000 0.00389 0.00412 2.63415 R2 2.03497 0.00017 0.00000 0.00088 0.00088 2.03584 R3 2.60314 0.00030 0.00000 -0.00157 -0.00134 2.60180 R4 2.03641 -0.00022 0.00000 -0.00064 -0.00064 2.03577 R5 2.60455 0.00019 0.00000 -0.00273 -0.00271 2.60184 R6 2.03254 -0.00012 0.00000 -0.00036 -0.00036 2.03218 R7 2.02675 0.00004 0.00000 0.00076 0.00076 2.02752 R8 2.61871 -0.00192 0.00000 -0.00692 -0.00715 2.61156 R9 4.19391 -0.00045 0.00000 -0.02506 -0.02515 4.16875 R10 2.03213 -0.00009 0.00000 -0.00055 -0.00055 2.03157 R11 2.02817 -0.00005 0.00000 -0.00069 -0.00069 2.02748 R12 4.13103 -0.00141 0.00000 0.01776 0.01770 4.14873 R13 2.02563 0.00009 0.00000 0.00070 0.00070 2.02634 R14 2.03407 -0.00003 0.00000 -0.00005 -0.00005 2.03401 R15 2.02682 -0.00026 0.00000 -0.00047 -0.00047 2.02634 R16 2.03439 0.00003 0.00000 -0.00021 -0.00021 2.03418 A1 2.04749 0.00298 0.00000 0.01930 0.01928 2.06677 A2 2.11191 0.00015 0.00000 0.00587 0.00581 2.11773 A3 2.09683 -0.00319 0.00000 -0.02377 -0.02377 2.07306 A4 2.08403 -0.00287 0.00000 -0.01979 -0.01974 2.06429 A5 2.12442 -0.00015 0.00000 -0.00249 -0.00275 2.12167 A6 2.04879 0.00303 0.00000 0.02271 0.02286 2.07165 A7 2.00811 -0.00001 0.00000 -0.00294 -0.00294 2.00517 A8 2.07900 -0.00015 0.00000 0.00060 0.00079 2.07979 A9 1.62725 -0.00001 0.00000 -0.02097 -0.02034 1.60691 A10 2.09185 0.00008 0.00000 0.00026 0.00025 2.09210 A11 1.59629 0.00000 0.00000 0.01899 0.01987 1.61616 A12 1.90531 0.00019 0.00000 0.00559 0.00367 1.90899 A13 2.08722 0.00008 0.00000 -0.00332 -0.00327 2.08395 A14 2.08127 -0.00024 0.00000 0.00875 0.00906 2.09034 A15 1.89493 0.00072 0.00000 0.00966 0.00782 1.90275 A16 2.00316 0.00015 0.00000 -0.00042 -0.00062 2.00254 A17 1.59403 -0.00058 0.00000 -0.00290 -0.00200 1.59203 A18 1.65525 -0.00013 0.00000 -0.01827 -0.01766 1.63758 A19 1.80130 -0.00036 0.00000 -0.01252 -0.01325 1.78805 A20 2.10909 0.00007 0.00000 -0.00154 -0.00151 2.10758 A21 2.08186 0.00007 0.00000 0.00020 0.00025 2.08212 A22 1.49084 0.00046 0.00000 0.02566 0.02564 1.51648 A23 1.82435 0.00005 0.00000 -0.00823 -0.00773 1.81663 A24 1.99489 -0.00019 0.00000 -0.00003 -0.00002 1.99487 A25 1.77632 -0.00010 0.00000 0.00590 0.00499 1.78131 A26 2.10006 0.00002 0.00000 0.00210 0.00220 2.10225 A27 2.08766 0.00006 0.00000 -0.00195 -0.00190 2.08575 A28 1.54554 -0.00087 0.00000 -0.02038 -0.02030 1.52524 A29 1.81244 0.00064 0.00000 0.00380 0.00440 1.81684 A30 1.99091 0.00006 0.00000 0.00467 0.00460 1.99551 D1 0.01365 -0.00068 0.00000 -0.01298 -0.01288 0.00077 D2 2.90609 -0.00024 0.00000 -0.00781 -0.00797 2.89812 D3 -2.88088 0.00001 0.00000 -0.01593 -0.01563 -2.89651 D4 0.01156 0.00045 0.00000 -0.01076 -0.01073 0.00084 D5 1.03816 -0.00071 0.00000 -0.01300 -0.01360 1.02456 D6 -0.62482 0.00039 0.00000 0.00708 0.00692 -0.61790 D7 3.02011 0.00005 0.00000 -0.00500 -0.00548 3.01463 D8 -1.84945 -0.00088 0.00000 -0.02220 -0.02241 -1.87186 D9 2.77076 0.00022 0.00000 -0.00213 -0.00190 2.76886 D10 0.13250 -0.00012 0.00000 -0.01421 -0.01429 0.11821 D11 -0.98729 0.00002 0.00000 -0.01821 -0.01759 -1.00488 D12 0.62809 0.00037 0.00000 0.00440 0.00454 0.63262 D13 -2.99927 0.00019 0.00000 0.00120 0.00155 -2.99772 D14 1.90995 -0.00033 0.00000 -0.01886 -0.01848 1.89147 D15 -2.75786 0.00002 0.00000 0.00376 0.00365 -2.75421 D16 -0.10202 -0.00017 0.00000 0.00056 0.00066 -0.10136 D17 0.09664 -0.00051 0.00000 -0.07610 -0.07611 0.02053 D18 2.72312 -0.00049 0.00000 -0.06548 -0.06505 2.65807 D19 -1.69491 -0.00030 0.00000 -0.07729 -0.07720 -1.77211 D20 -2.54717 -0.00031 0.00000 -0.07063 -0.07109 -2.61826 D21 0.07931 -0.00030 0.00000 -0.06001 -0.06003 0.01928 D22 1.94446 -0.00010 0.00000 -0.07182 -0.07218 1.87228 D23 1.93251 -0.00047 0.00000 -0.09834 -0.09872 1.83378 D24 -1.72420 -0.00045 0.00000 -0.08771 -0.08766 -1.81186 D25 0.14096 -0.00025 0.00000 -0.09952 -0.09981 0.04114 D26 2.88003 0.00022 0.00000 0.08545 0.08534 2.96537 D27 0.77465 0.00007 0.00000 0.08182 0.08188 0.85653 D28 -1.21387 0.00015 0.00000 0.07572 0.07583 -1.13805 D29 -1.39255 0.00021 0.00000 0.08276 0.08250 -1.31005 D30 2.78525 0.00005 0.00000 0.07914 0.07904 2.86430 D31 0.79673 0.00013 0.00000 0.07303 0.07299 0.86972 D32 0.74398 0.00033 0.00000 0.09257 0.09246 0.83644 D33 -1.36139 0.00018 0.00000 0.08895 0.08900 -1.27239 D34 2.93326 0.00026 0.00000 0.08284 0.08295 3.01621 D35 -1.00366 0.00048 0.00000 0.09087 0.09079 -0.91288 D36 1.10307 0.00030 0.00000 0.08895 0.08891 1.19198 D37 3.10069 0.00019 0.00000 0.08881 0.08877 -3.09373 D38 -3.13170 0.00047 0.00000 0.09337 0.09329 -3.03840 D39 -1.02496 0.00028 0.00000 0.09144 0.09141 -0.93355 D40 0.97265 0.00017 0.00000 0.09130 0.09128 1.06393 D41 1.14438 0.00038 0.00000 0.09528 0.09516 1.23954 D42 -3.03207 0.00020 0.00000 0.09336 0.09328 -2.93879 D43 -1.03446 0.00009 0.00000 0.09321 0.09315 -0.94131 Item Value Threshold Converged? Maximum Force 0.003188 0.000015 NO RMS Force 0.000755 0.000010 NO Maximum Displacement 0.170637 0.000060 NO RMS Displacement 0.046427 0.000040 NO Predicted change in Energy=-5.867590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291845 -0.073566 0.552285 2 6 0 -0.800768 1.224020 0.534616 3 1 0 -0.902103 -0.858002 0.968059 4 1 0 -1.785270 1.391595 0.938611 5 6 0 1.530356 2.140891 1.875042 6 1 0 2.138398 2.906687 1.427507 7 1 0 0.852344 2.487014 2.631115 8 6 0 2.004593 0.843525 1.917583 9 1 0 2.979454 0.624662 1.520715 10 1 0 1.678425 0.182446 2.697131 11 6 0 0.006888 2.311636 0.288736 12 1 0 0.814885 2.247077 -0.413247 13 1 0 -0.392306 3.303274 0.414583 14 6 0 1.043109 -0.322281 0.325011 15 1 0 1.594992 0.272363 -0.376159 16 1 0 1.427392 -1.318568 0.460887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393932 0.000000 3 H 1.077323 2.129075 0.000000 4 H 2.127501 1.077282 2.416927 0.000000 5 C 3.158152 2.841045 3.966464 3.525865 0.000000 6 H 3.943857 3.502474 4.860929 4.234347 1.075383 7 H 3.491027 2.953513 4.127102 3.319867 1.072916 8 C 2.824663 3.150782 3.499382 3.952446 1.381980 9 H 3.482352 3.952430 4.191683 4.861031 2.127059 10 H 2.923674 3.450761 3.275874 4.068368 2.129146 11 C 2.418241 1.376835 3.366653 2.116753 2.206009 12 H 2.746359 2.134344 3.807568 3.052896 2.399884 13 H 3.381139 2.122391 4.228764 2.422699 2.679684 14 C 1.376813 2.415547 2.117631 3.363570 2.950800 15 H 2.131157 2.734014 3.052890 3.795718 2.926343 16 H 2.124656 3.381552 2.428146 4.230178 3.738756 6 7 8 9 10 6 H 0.000000 7 H 1.810728 0.000000 8 C 2.124786 2.130226 0.000000 9 H 2.433866 3.037423 1.075062 0.000000 10 H 3.040562 2.449041 1.072897 1.808918 0.000000 11 C 2.488819 2.496456 2.966364 3.633153 3.623238 12 H 2.361175 3.054032 2.969534 3.325327 3.831822 13 H 2.754589 2.669916 3.748933 4.446038 4.386060 14 C 3.583489 3.639594 2.195413 2.464922 2.507056 15 H 3.238544 3.807874 2.399011 2.374654 3.075738 16 H 4.392342 4.418487 2.670163 2.703382 2.704967 11 12 13 14 15 11 C 0.000000 12 H 1.072291 0.000000 13 H 1.076354 1.805039 0.000000 14 C 2.830652 2.683042 3.900396 0.000000 15 H 2.668857 2.123544 3.709589 1.072295 0.000000 16 H 3.902032 3.721976 4.967381 1.076441 1.805491 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 1.292953 0.714525 0.282794 2 6 0 1.312057 -0.679250 0.291213 3 1 0 1.825170 1.239248 1.058703 4 1 0 1.858399 -1.177398 1.074728 5 6 0 -1.527825 -0.704057 0.213822 6 1 0 -2.036717 -1.212461 -0.585554 7 1 0 -1.460029 -1.257813 1.130287 8 6 0 -1.531191 0.677606 0.243184 9 1 0 -2.057337 1.220466 -0.521167 10 1 0 -1.448030 1.190658 1.181784 11 6 0 0.441448 -1.416604 -0.479515 12 1 0 0.154061 -1.080207 -1.456271 13 1 0 0.395291 -2.483806 -0.347271 14 6 0 0.399888 1.413684 -0.497736 15 1 0 0.115382 1.042975 -1.462851 16 1 0 0.329830 2.482915 -0.394964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4355029 3.6084384 2.3419768 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 227.0172548135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-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= 0.999988 -0.000554 0.000755 0.004713 Ang= -0.55 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591193. 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(RHF) = -232.879542706 A.U. after 14 cycles NFock= 14 Conv=0.92D-09 -V/T= 2.0006 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 -0.001214655 0.000942831 -0.000949283 2 6 -0.000476192 -0.001570706 -0.000210122 3 1 0.000047115 0.000184065 0.000057008 4 1 0.000186087 0.000056048 0.000363758 5 6 -0.000164289 0.001268475 -0.000106988 6 1 0.000022988 0.000096750 0.000249350 7 1 0.000035173 -0.000329735 0.000019181 8 6 0.000772431 -0.000933847 -0.000721606 9 1 0.000214143 0.000286755 -0.000064753 10 1 -0.000209569 0.000144310 0.000125087 11 6 0.000077220 -0.000005660 0.000520373 12 1 0.000183529 -0.000038221 0.000417362 13 1 0.000114818 0.000191463 -0.000510180 14 6 -0.000082957 -0.000070133 0.000656834 15 1 0.000410100 -0.000231565 0.000332878 16 1 0.000084060 0.000009171 -0.000178898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570706 RMS 0.000496994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001118067 RMS 0.000268983 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 9 10 12 17 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 --- -0.13144 0.00154 0.01152 0.01332 0.01418 Eigenvalues --- 0.01614 0.01773 0.02491 0.02805 0.02989 Eigenvalues --- 0.03500 0.03896 0.04309 0.05031 0.05136 Eigenvalues --- 0.05532 0.05930 0.06337 0.06476 0.07120 Eigenvalues --- 0.07418 0.08434 0.08535 0.09171 0.10625 Eigenvalues --- 0.12803 0.15867 0.18564 0.22347 0.30249 Eigenvalues --- 0.30708 0.30847 0.31009 0.31221 0.31453 Eigenvalues --- 0.38535 0.40848 0.41118 0.41215 0.42578 Eigenvalues --- 0.43855 0.48750 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R3 1 0.59554 0.54705 0.24768 -0.22999 -0.21651 R5 D18 D20 D24 D22 1 -0.20161 0.14847 -0.13576 0.09269 -0.08305 RFO step: Lambda0=3.083750112D-06 Lambda=-2.07452500D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02865187 RMS(Int)= 0.00044145 Iteration 2 RMS(Cart)= 0.00054026 RMS(Int)= 0.00012559 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63415 -0.00112 0.00000 -0.00632 -0.00624 2.62791 R2 2.03584 -0.00014 0.00000 -0.00074 -0.00074 2.03510 R3 2.60180 0.00072 0.00000 0.00419 0.00417 2.60597 R4 2.03577 -0.00002 0.00000 -0.00054 -0.00054 2.03523 R5 2.60184 0.00070 0.00000 0.00072 0.00083 2.60267 R6 2.03218 -0.00002 0.00000 -0.00079 -0.00079 2.03139 R7 2.02752 -0.00012 0.00000 -0.00065 -0.00065 2.02686 R8 2.61156 0.00080 0.00000 0.00464 0.00455 2.61611 R9 4.16875 0.00004 0.00000 -0.00120 -0.00120 4.16756 R10 2.03157 0.00016 0.00000 0.00058 0.00058 2.03215 R11 2.02748 0.00007 0.00000 -0.00003 -0.00003 2.02745 R12 4.14873 0.00005 0.00000 0.01486 0.01480 4.16353 R13 2.02634 -0.00013 0.00000 -0.00126 -0.00126 2.02507 R14 2.03401 0.00007 0.00000 0.00032 0.00032 2.03433 R15 2.02634 -0.00014 0.00000 -0.00038 -0.00038 2.02597 R16 2.03418 0.00000 0.00000 -0.00007 -0.00007 2.03411 A1 2.06677 -0.00009 0.00000 -0.00217 -0.00212 2.06464 A2 2.11773 -0.00003 0.00000 0.00322 0.00306 2.12079 A3 2.07306 0.00008 0.00000 -0.00254 -0.00246 2.07060 A4 2.06429 0.00012 0.00000 0.00355 0.00354 2.06783 A5 2.12167 -0.00015 0.00000 -0.00454 -0.00456 2.11711 A6 2.07165 0.00000 0.00000 -0.00012 -0.00012 2.07153 A7 2.00517 0.00003 0.00000 0.00207 0.00206 2.00723 A8 2.07979 0.00009 0.00000 0.00435 0.00434 2.08413 A9 1.60691 0.00025 0.00000 -0.00687 -0.00659 1.60032 A10 2.09210 -0.00013 0.00000 -0.00719 -0.00710 2.08500 A11 1.61616 0.00020 0.00000 0.01674 0.01691 1.63307 A12 1.90899 -0.00040 0.00000 -0.00736 -0.00789 1.90110 A13 2.08395 0.00002 0.00000 -0.00329 -0.00328 2.08067 A14 2.09034 -0.00027 0.00000 -0.00560 -0.00559 2.08475 A15 1.90275 -0.00001 0.00000 0.00502 0.00439 1.90714 A16 2.00254 0.00018 0.00000 0.00613 0.00615 2.00869 A17 1.59203 0.00016 0.00000 0.01538 0.01556 1.60760 A18 1.63758 0.00002 0.00000 -0.01347 -0.01317 1.62441 A19 1.78805 0.00075 0.00000 0.00385 0.00356 1.79161 A20 2.10758 0.00003 0.00000 -0.00802 -0.00801 2.09957 A21 2.08212 -0.00005 0.00000 0.00998 0.00994 2.09206 A22 1.51648 -0.00057 0.00000 -0.01624 -0.01623 1.50025 A23 1.81663 -0.00009 0.00000 0.00840 0.00844 1.82507 A24 1.99487 -0.00005 0.00000 -0.00142 -0.00138 1.99349 A25 1.78131 0.00064 0.00000 0.01256 0.01228 1.79360 A26 2.10225 0.00013 0.00000 0.00836 0.00835 2.11060 A27 2.08575 -0.00003 0.00000 -0.00247 -0.00238 2.08337 A28 1.52524 -0.00061 0.00000 -0.01084 -0.01086 1.51438 A29 1.81684 -0.00004 0.00000 -0.00186 -0.00169 1.81514 A30 1.99551 -0.00013 0.00000 -0.00615 -0.00619 1.98932 D1 0.00077 0.00002 0.00000 -0.00405 -0.00407 -0.00331 D2 2.89812 -0.00010 0.00000 -0.00926 -0.00935 2.88876 D3 -2.89651 0.00020 0.00000 0.00330 0.00334 -2.89318 D4 0.00084 0.00008 0.00000 -0.00190 -0.00195 -0.00111 D5 1.02456 -0.00040 0.00000 -0.01535 -0.01551 1.00905 D6 -0.61790 -0.00010 0.00000 -0.01221 -0.01225 -0.63015 D7 3.01463 -0.00001 0.00000 -0.00990 -0.00999 3.00464 D8 -1.87186 -0.00019 0.00000 -0.00803 -0.00812 -1.87999 D9 2.76886 0.00011 0.00000 -0.00489 -0.00486 2.76400 D10 0.11821 0.00020 0.00000 -0.00257 -0.00261 0.11560 D11 -1.00488 0.00013 0.00000 -0.00885 -0.00872 -1.01360 D12 0.63262 -0.00009 0.00000 -0.02795 -0.02792 0.60471 D13 -2.99772 -0.00026 0.00000 -0.02701 -0.02695 -3.02466 D14 1.89147 0.00003 0.00000 -0.01358 -0.01352 1.87796 D15 -2.75421 -0.00019 0.00000 -0.03268 -0.03272 -2.78692 D16 -0.10136 -0.00037 0.00000 -0.03174 -0.03174 -0.13311 D17 0.02053 0.00004 0.00000 -0.02293 -0.02294 -0.00241 D18 2.65807 -0.00005 0.00000 -0.02728 -0.02713 2.63094 D19 -1.77211 -0.00016 0.00000 -0.04378 -0.04364 -1.81575 D20 -2.61826 0.00006 0.00000 -0.02185 -0.02199 -2.64025 D21 0.01928 -0.00003 0.00000 -0.02619 -0.02618 -0.00690 D22 1.87228 -0.00014 0.00000 -0.04269 -0.04269 1.82960 D23 1.83378 0.00014 0.00000 -0.03421 -0.03424 1.79954 D24 -1.81186 0.00005 0.00000 -0.03856 -0.03843 -1.85029 D25 0.04114 -0.00006 0.00000 -0.05506 -0.05494 -0.01380 D26 2.96537 -0.00001 0.00000 0.04878 0.04882 3.01419 D27 0.85653 0.00003 0.00000 0.06040 0.06042 0.91696 D28 -1.13805 0.00023 0.00000 0.06548 0.06554 -1.07250 D29 -1.31005 0.00004 0.00000 0.05142 0.05143 -1.25862 D30 2.86430 0.00009 0.00000 0.06304 0.06303 2.92733 D31 0.86972 0.00029 0.00000 0.06812 0.06816 0.93787 D32 0.83644 -0.00012 0.00000 0.04896 0.04894 0.88539 D33 -1.27239 -0.00008 0.00000 0.06058 0.06054 -1.21185 D34 3.01621 0.00012 0.00000 0.06566 0.06567 3.08188 D35 -0.91288 0.00031 0.00000 0.05451 0.05464 -0.85824 D36 1.19198 0.00036 0.00000 0.06160 0.06164 1.25361 D37 -3.09373 0.00007 0.00000 0.05236 0.05242 -3.04131 D38 -3.03840 0.00022 0.00000 0.05044 0.05046 -2.98794 D39 -0.93355 0.00027 0.00000 0.05753 0.05746 -0.87610 D40 1.06393 -0.00002 0.00000 0.04829 0.04824 1.11217 D41 1.23954 0.00002 0.00000 0.04373 0.04383 1.28337 D42 -2.93879 0.00007 0.00000 0.05082 0.05083 -2.88796 D43 -0.94131 -0.00022 0.00000 0.04158 0.04161 -0.89970 Item Value Threshold Converged? Maximum Force 0.001118 0.000015 NO RMS Force 0.000269 0.000010 NO Maximum Displacement 0.093240 0.000060 NO RMS Displacement 0.028634 0.000040 NO Predicted change in Energy=-1.101221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304958 -0.068931 0.550552 2 6 0 -0.805498 1.228307 0.528421 3 1 0 -0.919997 -0.846297 0.971507 4 1 0 -1.789047 1.406149 0.929577 5 6 0 1.518301 2.141999 1.890855 6 1 0 2.105360 2.936262 1.466518 7 1 0 0.831732 2.445194 2.657080 8 6 0 2.024130 0.853370 1.900884 9 1 0 2.996709 0.668016 1.481178 10 1 0 1.727766 0.176447 2.678711 11 6 0 0.014800 2.307751 0.285957 12 1 0 0.839676 2.218333 -0.392244 13 1 0 -0.372925 3.307582 0.380340 14 6 0 1.031050 -0.329872 0.329893 15 1 0 1.595717 0.246275 -0.376219 16 1 0 1.405730 -1.327813 0.479466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390632 0.000000 3 H 1.076929 2.124481 0.000000 4 H 2.126510 1.076997 2.414647 0.000000 5 C 3.163684 2.844486 3.964898 3.521943 0.000000 6 H 3.959774 3.502889 4.868838 4.218526 1.074967 7 H 3.471361 2.948309 4.091898 3.306413 1.072570 8 C 2.845819 3.167180 3.524272 3.973578 1.384387 9 H 3.508583 3.959602 4.230070 4.873661 2.127475 10 H 2.953174 3.485338 3.312280 4.115776 2.127906 11 C 2.412648 1.377272 3.360334 2.116837 2.205376 12 H 2.725917 2.129407 3.787905 3.052383 2.383044 13 H 3.381483 2.128951 4.231250 2.433621 2.686443 14 C 1.379021 2.416660 2.117770 3.365463 2.963808 15 H 2.137948 2.747471 3.055961 3.808811 2.956246 16 H 2.125156 3.380189 2.425483 4.228919 3.747571 6 7 8 9 10 6 H 0.000000 7 H 1.811274 0.000000 8 C 2.129252 2.127804 0.000000 9 H 2.437141 3.037800 1.075369 0.000000 10 H 3.037856 2.439376 1.072879 1.812717 0.000000 11 C 2.481772 2.511671 2.959834 3.606807 3.633452 12 H 2.360588 3.057762 2.919673 3.250536 3.793253 13 H 2.731219 2.716331 3.752477 4.419681 4.415814 14 C 3.621283 3.627192 2.203243 2.486976 2.501743 15 H 3.300220 3.823588 2.395266 2.364438 3.058580 16 H 4.432392 4.393980 2.675894 2.741893 2.683875 11 12 13 14 15 11 C 0.000000 12 H 1.071622 0.000000 13 H 1.076523 1.803816 0.000000 14 C 2.826968 2.655457 3.899328 0.000000 15 H 2.680944 2.112077 3.717464 1.072095 0.000000 16 H 3.897365 3.695328 4.965917 1.076403 1.801679 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 1.307376 0.696442 0.286451 2 6 0 1.311599 -0.694180 0.283331 3 1 0 1.843845 1.206802 1.068442 4 1 0 1.852863 -1.207813 1.059950 5 6 0 -1.532452 -0.696930 0.233677 6 1 0 -2.049969 -1.233137 -0.541057 7 1 0 -1.451756 -1.216548 1.168499 8 6 0 -1.537707 0.687401 0.222380 9 1 0 -2.058540 1.203881 -0.564004 10 1 0 -1.467404 1.222704 1.149514 11 6 0 0.424905 -1.410695 -0.489494 12 1 0 0.120912 -1.039941 -1.447879 13 1 0 0.374653 -2.481807 -0.394129 14 6 0 0.418040 1.416258 -0.483383 15 1 0 0.127148 1.072110 -1.456178 16 1 0 0.357680 2.483970 -0.360937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4476560 3.5864475 2.3332712 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 226.8552756347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-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= 0.999990 -0.001656 -0.000473 0.004081 Ang= -0.51 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591164. 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(RHF) = -232.879554227 A.U. after 14 cycles NFock= 14 Conv=0.57D-09 -V/T= 2.0006 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 0.002446350 -0.002024670 0.000171617 2 6 -0.000210935 0.002787380 0.000200507 3 1 -0.000034672 -0.000292723 -0.000017897 4 1 -0.000309035 -0.000167503 -0.000269730 5 6 0.000377203 -0.001850540 0.000030862 6 1 0.000047172 0.000077726 -0.000141208 7 1 -0.000287552 0.000308122 -0.000008585 8 6 -0.000859796 0.001736138 0.000083904 9 1 -0.000159035 -0.000297887 -0.000007404 10 1 0.000206784 -0.000183086 -0.000140296 11 6 0.000667898 -0.000327509 -0.000257770 12 1 -0.000292233 0.000599177 -0.000713606 13 1 -0.000108480 -0.000247366 0.000524856 14 6 -0.000975929 -0.000342067 0.000604736 15 1 -0.000416792 0.000372858 -0.000004828 16 1 -0.000090948 -0.000148050 -0.000055159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002787380 RMS 0.000786583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002389288 RMS 0.000398827 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 9 10 12 16 17 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 --- -0.13353 0.00113 0.01194 0.01392 0.01579 Eigenvalues --- 0.01667 0.01876 0.02812 0.02870 0.02986 Eigenvalues --- 0.03497 0.04049 0.04346 0.05018 0.05147 Eigenvalues --- 0.05687 0.05948 0.06329 0.06709 0.07263 Eigenvalues --- 0.07397 0.08465 0.08538 0.09203 0.10636 Eigenvalues --- 0.12818 0.15958 0.18575 0.23276 0.30250 Eigenvalues --- 0.30710 0.30847 0.31009 0.31231 0.31461 Eigenvalues --- 0.38643 0.40854 0.41164 0.41214 0.42901 Eigenvalues --- 0.43883 0.48872 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R3 1 -0.59452 -0.54643 -0.24795 0.23085 0.22247 R5 D18 D20 D24 D22 1 0.19981 -0.14703 0.13362 -0.09380 0.08419 RFO step: Lambda0=7.557158632D-06 Lambda=-1.13590285D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00627281 RMS(Int)= 0.00004467 Iteration 2 RMS(Cart)= 0.00004104 RMS(Int)= 0.00001134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62791 0.00239 0.00000 0.00644 0.00644 2.63435 R2 2.03510 0.00022 0.00000 0.00069 0.00069 2.03579 R3 2.60597 -0.00167 0.00000 -0.00387 -0.00388 2.60209 R4 2.03523 0.00015 0.00000 0.00050 0.00050 2.03573 R5 2.60267 -0.00035 0.00000 -0.00002 -0.00002 2.60265 R6 2.03139 0.00014 0.00000 0.00060 0.00060 2.03200 R7 2.02686 0.00027 0.00000 0.00081 0.00081 2.02768 R8 2.61611 -0.00124 0.00000 -0.00315 -0.00315 2.61296 R9 4.16756 -0.00024 0.00000 -0.01026 -0.01025 4.15731 R10 2.03215 -0.00009 0.00000 -0.00015 -0.00015 2.03200 R11 2.02745 -0.00004 0.00000 0.00000 0.00000 2.02745 R12 4.16353 -0.00019 0.00000 -0.00410 -0.00411 4.15942 R13 2.02507 0.00018 0.00000 0.00116 0.00116 2.02623 R14 2.03433 -0.00014 0.00000 -0.00014 -0.00014 2.03420 R15 2.02597 -0.00002 0.00000 0.00018 0.00018 2.02615 R16 2.03411 0.00010 0.00000 0.00014 0.00014 2.03425 A1 2.06464 0.00016 0.00000 0.00040 0.00040 2.06505 A2 2.12079 0.00001 0.00000 -0.00174 -0.00174 2.11904 A3 2.07060 -0.00017 0.00000 0.00221 0.00221 2.07281 A4 2.06783 -0.00029 0.00000 -0.00233 -0.00234 2.06549 A5 2.11711 0.00010 0.00000 0.00157 0.00158 2.11869 A6 2.07153 0.00019 0.00000 0.00102 0.00101 2.07255 A7 2.00723 -0.00005 0.00000 -0.00246 -0.00246 2.00477 A8 2.08413 0.00005 0.00000 -0.00095 -0.00095 2.08317 A9 1.60032 -0.00034 0.00000 0.00001 0.00000 1.60032 A10 2.08500 0.00002 0.00000 0.00322 0.00323 2.08822 A11 1.63307 -0.00016 0.00000 -0.00507 -0.00509 1.62798 A12 1.90110 0.00041 0.00000 0.00469 0.00470 1.90580 A13 2.08067 -0.00001 0.00000 0.00157 0.00156 2.08223 A14 2.08475 0.00021 0.00000 0.00491 0.00490 2.08965 A15 1.90714 0.00034 0.00000 -0.00165 -0.00165 1.90550 A16 2.00869 -0.00016 0.00000 -0.00399 -0.00400 2.00469 A17 1.60760 -0.00013 0.00000 -0.00224 -0.00224 1.60536 A18 1.62441 -0.00035 0.00000 -0.00202 -0.00201 1.62241 A19 1.79161 -0.00076 0.00000 -0.00379 -0.00382 1.78780 A20 2.09957 0.00018 0.00000 0.00517 0.00517 2.10474 A21 2.09206 -0.00003 0.00000 -0.00640 -0.00645 2.08561 A22 1.50025 0.00068 0.00000 0.01633 0.01631 1.51656 A23 1.82507 0.00016 0.00000 -0.00631 -0.00637 1.81870 A24 1.99349 -0.00014 0.00000 -0.00055 -0.00052 1.99297 A25 1.79360 -0.00039 0.00000 -0.00280 -0.00281 1.79079 A26 2.11060 -0.00022 0.00000 -0.00518 -0.00518 2.10541 A27 2.08337 0.00004 0.00000 0.00124 0.00125 2.08462 A28 1.51438 0.00011 0.00000 0.00045 0.00044 1.51483 A29 1.81514 0.00030 0.00000 0.00257 0.00258 1.81772 A30 1.98932 0.00018 0.00000 0.00380 0.00380 1.99312 D1 -0.00331 0.00002 0.00000 0.00298 0.00297 -0.00033 D2 2.88876 0.00008 0.00000 0.00430 0.00429 2.89306 D3 -2.89318 0.00004 0.00000 -0.00135 -0.00135 -2.89453 D4 -0.00111 0.00009 0.00000 -0.00003 -0.00003 -0.00114 D5 1.00905 -0.00009 0.00000 0.00204 0.00204 1.01109 D6 -0.63015 0.00007 0.00000 0.00461 0.00460 -0.62554 D7 3.00464 0.00002 0.00000 0.00387 0.00387 3.00851 D8 -1.87999 -0.00012 0.00000 -0.00205 -0.00205 -1.88204 D9 2.76400 0.00005 0.00000 0.00052 0.00052 2.76452 D10 0.11560 -0.00001 0.00000 -0.00022 -0.00022 0.11538 D11 -1.01360 0.00000 0.00000 0.00025 0.00025 -1.01335 D12 0.60471 0.00040 0.00000 0.01865 0.01866 0.62337 D13 -3.02466 0.00038 0.00000 0.01435 0.01433 -3.01033 D14 1.87796 -0.00001 0.00000 0.00111 0.00111 1.87907 D15 -2.78692 0.00039 0.00000 0.01951 0.01952 -2.76741 D16 -0.13311 0.00037 0.00000 0.01521 0.01519 -0.11792 D17 -0.00241 -0.00006 0.00000 -0.00264 -0.00264 -0.00505 D18 2.63094 -0.00001 0.00000 0.00159 0.00159 2.63253 D19 -1.81575 -0.00012 0.00000 0.00047 0.00047 -1.81528 D20 -2.64025 -0.00010 0.00000 -0.00152 -0.00152 -2.64177 D21 -0.00690 -0.00005 0.00000 0.00271 0.00271 -0.00418 D22 1.82960 -0.00016 0.00000 0.00158 0.00159 1.83119 D23 1.79954 -0.00019 0.00000 0.00001 0.00000 1.79955 D24 -1.85029 -0.00015 0.00000 0.00423 0.00424 -1.84605 D25 -0.01380 -0.00025 0.00000 0.00311 0.00311 -0.01068 D26 3.01419 0.00012 0.00000 -0.00263 -0.00263 3.01156 D27 0.91696 -0.00018 0.00000 -0.01132 -0.01133 0.90563 D28 -1.07250 -0.00021 0.00000 -0.01464 -0.01462 -1.08713 D29 -1.25862 0.00003 0.00000 -0.00541 -0.00541 -1.26403 D30 2.92733 -0.00026 0.00000 -0.01410 -0.01411 2.91322 D31 0.93787 -0.00030 0.00000 -0.01743 -0.01740 0.92047 D32 0.88539 0.00010 0.00000 -0.00277 -0.00277 0.88262 D33 -1.21185 -0.00019 0.00000 -0.01146 -0.01147 -1.22331 D34 3.08188 -0.00022 0.00000 -0.01478 -0.01476 3.06711 D35 -0.85824 -0.00005 0.00000 -0.00551 -0.00551 -0.86374 D36 1.25361 -0.00028 0.00000 -0.01092 -0.01092 1.24269 D37 -3.04131 -0.00005 0.00000 -0.00677 -0.00676 -3.04808 D38 -2.98794 -0.00008 0.00000 -0.00581 -0.00581 -2.99375 D39 -0.87610 -0.00031 0.00000 -0.01123 -0.01123 -0.88732 D40 1.11217 -0.00008 0.00000 -0.00707 -0.00707 1.10510 D41 1.28337 0.00012 0.00000 -0.00150 -0.00150 1.28187 D42 -2.88796 -0.00011 0.00000 -0.00692 -0.00692 -2.89488 D43 -0.89970 0.00012 0.00000 -0.00276 -0.00276 -0.90246 Item Value Threshold Converged? Maximum Force 0.002389 0.000015 NO RMS Force 0.000399 0.000010 NO Maximum Displacement 0.026992 0.000060 NO RMS Displacement 0.006277 0.000040 NO Predicted change in Energy=-5.323270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300696 -0.071137 0.553646 2 6 0 -0.801187 1.229744 0.529906 3 1 0 -0.917571 -0.848450 0.972945 4 1 0 -1.785064 1.406609 0.931396 5 6 0 1.516565 2.139749 1.886829 6 1 0 2.106936 2.931741 1.462033 7 1 0 0.827297 2.449562 2.648574 8 6 0 2.020782 0.852343 1.903251 9 1 0 2.993752 0.662850 1.486512 10 1 0 1.722504 0.174006 2.679115 11 6 0 0.018208 2.309305 0.284967 12 1 0 0.833782 2.229567 -0.406527 13 1 0 -0.372430 3.306521 0.393167 14 6 0 1.033220 -0.331039 0.331933 15 1 0 1.593125 0.250366 -0.373808 16 1 0 1.409324 -1.328967 0.478539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394040 0.000000 3 H 1.077294 2.128080 0.000000 4 H 2.128328 1.077261 2.416519 0.000000 5 C 3.157187 2.835723 3.961002 3.514414 0.000000 6 H 3.954634 3.496116 4.865870 4.213700 1.075286 7 H 3.466269 2.937460 4.090133 3.295586 1.073001 8 C 2.839632 3.161016 3.520240 3.966886 1.382722 9 H 3.501765 3.954494 4.224479 4.868102 2.126867 10 H 2.944664 3.478893 3.305515 4.108146 2.129383 11 C 2.416690 1.377263 3.364582 2.117669 2.199951 12 H 2.739016 2.132997 3.800575 3.053794 2.394524 13 H 3.382229 2.124978 4.230498 2.427940 2.675946 14 C 1.376966 2.416668 2.117592 3.364744 2.959073 15 H 2.133094 2.740184 3.053642 3.801660 2.947221 16 H 2.124133 3.381715 2.426885 4.229961 3.745233 6 7 8 9 10 6 H 0.000000 7 H 1.810483 0.000000 8 C 2.127438 2.128620 0.000000 9 H 2.436166 3.039121 1.075290 0.000000 10 H 3.038778 2.445503 1.072881 1.810343 0.000000 11 C 2.477033 2.502187 2.958358 3.606713 3.632639 12 H 2.367591 3.063019 2.939522 3.271645 3.812655 13 H 2.725837 2.694548 3.745773 4.417644 4.407602 14 C 3.616037 3.625048 2.201071 2.482851 2.497888 15 H 3.289998 3.815462 2.393798 2.364887 3.056617 16 H 4.428042 4.396031 2.676154 2.737473 2.683196 11 12 13 14 15 11 C 0.000000 12 H 1.072233 0.000000 13 H 1.076451 1.803966 0.000000 14 C 2.829111 2.672414 3.900185 0.000000 15 H 2.674617 2.120120 3.713724 1.072191 0.000000 16 H 3.899961 3.711839 4.966859 1.076480 1.804043 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 1.304899 0.698103 0.286386 2 6 0 1.306763 -0.695934 0.284138 3 1 0 1.844194 1.208604 1.066842 4 1 0 1.847540 -1.207909 1.062555 5 6 0 -1.528488 -0.693602 0.232478 6 1 0 -2.048310 -1.227393 -0.542824 7 1 0 -1.446446 -1.218596 1.164669 8 6 0 -1.534042 0.689084 0.224401 9 1 0 -2.054433 1.208704 -0.560097 10 1 0 -1.460228 1.226823 1.149854 11 6 0 0.421155 -1.413281 -0.489144 12 1 0 0.128909 -1.056668 -1.457185 13 1 0 0.365733 -2.482519 -0.377762 14 6 0 0.418632 1.415826 -0.485262 15 1 0 0.129469 1.063451 -1.455732 16 1 0 0.360055 2.484328 -0.368300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4406846 3.6014233 2.3384645 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 226.9601073891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-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 0.000694 -0.000009 0.000613 Ang= 0.11 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591165. 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(RHF) = -232.879600132 A.U. after 13 cycles NFock= 13 Conv=0.95D-09 -V/T= 2.0006 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 -0.000929842 0.001149046 -0.000105339 2 6 0.000258693 -0.001201259 -0.000122472 3 1 0.000103989 0.000045383 0.000024789 4 1 0.000066829 0.000001759 -0.000002369 5 6 -0.000203851 0.000521724 -0.000101397 6 1 0.000088470 -0.000091566 0.000009064 7 1 0.000104243 -0.000071520 -0.000000863 8 6 0.000044348 -0.000503387 -0.000165754 9 1 0.000009263 0.000040351 -0.000027009 10 1 -0.000041380 0.000205826 0.000112541 11 6 0.000089221 -0.000010927 0.000215594 12 1 -0.000028233 0.000107939 0.000114894 13 1 -0.000010408 0.000016819 -0.000039528 14 6 0.000364311 -0.000173235 0.000109201 15 1 0.000020515 -0.000044297 0.000105150 16 1 0.000063831 0.000007344 -0.000126501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201259 RMS 0.000313835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001054382 RMS 0.000142180 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 9 10 12 16 17 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.13562 -0.00174 0.01013 0.01351 0.01533 Eigenvalues --- 0.01754 0.01821 0.02777 0.02929 0.03053 Eigenvalues --- 0.03499 0.04078 0.04414 0.04988 0.05175 Eigenvalues --- 0.05828 0.05955 0.06321 0.07035 0.07327 Eigenvalues --- 0.07509 0.08527 0.08630 0.09192 0.10658 Eigenvalues --- 0.12794 0.16266 0.18576 0.24129 0.30250 Eigenvalues --- 0.30714 0.30851 0.31013 0.31233 0.31470 Eigenvalues --- 0.38929 0.40859 0.41188 0.41224 0.43130 Eigenvalues --- 0.43995 0.49168 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R3 1 -0.59562 -0.54699 -0.24285 0.22869 0.21948 R5 D18 D20 D15 A22 1 0.19859 -0.14387 0.12981 0.09594 0.09341 RFO step: Lambda0=2.258710547D-06 Lambda=-1.75410709D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08263609 RMS(Int)= 0.00358837 Iteration 2 RMS(Cart)= 0.00452045 RMS(Int)= 0.00113684 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00113684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63435 -0.00105 0.00000 -0.03490 -0.03413 2.60022 R2 2.03579 -0.00008 0.00000 -0.00231 -0.00231 2.03349 R3 2.60209 0.00046 0.00000 0.00299 0.00391 2.60600 R4 2.03573 -0.00006 0.00000 -0.00130 -0.00130 2.03443 R5 2.60265 0.00018 0.00000 0.00143 0.00132 2.60397 R6 2.03200 -0.00002 0.00000 -0.00005 -0.00005 2.03194 R7 2.02768 -0.00009 0.00000 -0.00311 -0.00311 2.02457 R8 2.61296 0.00024 0.00000 0.01209 0.01139 2.62435 R9 4.15731 -0.00009 0.00000 0.04273 0.04226 4.19957 R10 2.03200 0.00001 0.00000 -0.00058 -0.00058 2.03142 R11 2.02745 -0.00004 0.00000 -0.00042 -0.00042 2.02703 R12 4.15942 -0.00004 0.00000 0.06082 0.06075 4.22017 R13 2.02623 -0.00010 0.00000 -0.00114 -0.00114 2.02509 R14 2.03420 0.00002 0.00000 0.00043 0.00043 2.03463 R15 2.02615 -0.00008 0.00000 -0.00180 -0.00180 2.02435 R16 2.03425 0.00000 0.00000 -0.00062 -0.00062 2.03363 A1 2.06505 0.00001 0.00000 0.01498 0.01499 2.08004 A2 2.11904 0.00008 0.00000 0.00422 0.00393 2.12297 A3 2.07281 -0.00009 0.00000 -0.01761 -0.01751 2.05530 A4 2.06549 -0.00002 0.00000 -0.00767 -0.00721 2.05828 A5 2.11869 0.00006 0.00000 0.01292 0.01160 2.13030 A6 2.07255 -0.00005 0.00000 -0.00508 -0.00438 2.06817 A7 2.00477 0.00005 0.00000 0.00751 0.00761 2.01238 A8 2.08317 0.00002 0.00000 -0.01215 -0.01167 2.07151 A9 1.60032 0.00010 0.00000 0.04340 0.04502 1.64534 A10 2.08822 -0.00008 0.00000 -0.00017 -0.00022 2.08800 A11 1.62798 0.00010 0.00000 -0.03675 -0.03395 1.59403 A12 1.90580 -0.00014 0.00000 0.00498 -0.00041 1.90539 A13 2.08223 0.00005 0.00000 0.00816 0.00768 2.08992 A14 2.08965 -0.00016 0.00000 -0.01356 -0.01279 2.07686 A15 1.90550 -0.00002 0.00000 -0.01404 -0.01895 1.88655 A16 2.00469 0.00008 0.00000 0.00892 0.00914 2.01383 A17 1.60536 -0.00003 0.00000 -0.03915 -0.03656 1.56880 A18 1.62241 0.00015 0.00000 0.04795 0.04945 1.67186 A19 1.78780 0.00019 0.00000 0.03639 0.03395 1.82174 A20 2.10474 -0.00001 0.00000 0.01467 0.01420 2.11895 A21 2.08561 0.00001 0.00000 -0.01594 -0.01496 2.07065 A22 1.51656 -0.00012 0.00000 -0.00456 -0.00477 1.51180 A23 1.81870 -0.00005 0.00000 -0.02488 -0.02319 1.79551 A24 1.99297 -0.00002 0.00000 -0.00178 -0.00199 1.99098 A25 1.79079 0.00007 0.00000 -0.01418 -0.01650 1.77429 A26 2.10541 -0.00001 0.00000 -0.01121 -0.01141 2.09401 A27 2.08462 0.00005 0.00000 0.01647 0.01676 2.10137 A28 1.51483 -0.00010 0.00000 -0.02242 -0.02245 1.49237 A29 1.81772 0.00003 0.00000 0.01624 0.01770 1.83542 A30 1.99312 -0.00004 0.00000 0.00298 0.00300 1.99612 D1 -0.00033 -0.00003 0.00000 0.01675 0.01688 0.01655 D2 2.89306 -0.00005 0.00000 0.01668 0.01622 2.90928 D3 -2.89453 0.00000 0.00000 0.01189 0.01267 -2.88186 D4 -0.00114 -0.00001 0.00000 0.01183 0.01201 0.01087 D5 1.01109 -0.00007 0.00000 0.01144 0.01017 1.02126 D6 -0.62554 0.00001 0.00000 0.04972 0.04932 -0.57622 D7 3.00851 0.00004 0.00000 0.02983 0.02880 3.03730 D8 -1.88204 -0.00005 0.00000 0.00206 0.00158 -1.88046 D9 2.76452 0.00003 0.00000 0.04034 0.04074 2.80525 D10 0.11538 0.00006 0.00000 0.02045 0.02021 0.13559 D11 -1.01335 0.00003 0.00000 0.02671 0.02812 -0.98522 D12 0.62337 0.00000 0.00000 0.04718 0.04751 0.67088 D13 -3.01033 -0.00005 0.00000 0.03957 0.04051 -2.96982 D14 1.87907 0.00002 0.00000 0.02630 0.02709 1.90615 D15 -2.76741 -0.00001 0.00000 0.04677 0.04647 -2.72093 D16 -0.11792 -0.00007 0.00000 0.03917 0.03947 -0.07844 D17 -0.00505 0.00000 0.00000 0.06013 0.06019 0.05513 D18 2.63253 -0.00007 0.00000 0.07041 0.07168 2.70422 D19 -1.81528 0.00002 0.00000 0.11429 0.11432 -1.70096 D20 -2.64177 0.00003 0.00000 0.06857 0.06729 -2.57448 D21 -0.00418 -0.00004 0.00000 0.07885 0.07878 0.07460 D22 1.83119 0.00005 0.00000 0.12273 0.12142 1.95260 D23 1.79955 0.00004 0.00000 0.11162 0.11031 1.90986 D24 -1.84605 -0.00003 0.00000 0.12190 0.12181 -1.72424 D25 -0.01068 0.00006 0.00000 0.16578 0.16445 0.15376 D26 3.01156 -0.00010 0.00000 -0.15567 -0.15579 2.85577 D27 0.90563 -0.00008 0.00000 -0.17216 -0.17191 0.73372 D28 -1.08713 -0.00002 0.00000 -0.16783 -0.16766 -1.25479 D29 -1.26403 -0.00004 0.00000 -0.14697 -0.14764 -1.41167 D30 2.91322 -0.00002 0.00000 -0.16346 -0.16376 2.74947 D31 0.92047 0.00004 0.00000 -0.15913 -0.15951 0.76096 D32 0.88262 -0.00013 0.00000 -0.16231 -0.16287 0.71974 D33 -1.22331 -0.00011 0.00000 -0.17880 -0.17899 -1.40231 D34 3.06711 -0.00005 0.00000 -0.17446 -0.17475 2.89237 D35 -0.86374 0.00011 0.00000 -0.13399 -0.13399 -0.99773 D36 1.24269 0.00008 0.00000 -0.15154 -0.15116 1.09153 D37 -3.04808 0.00001 0.00000 -0.15325 -0.15305 3.08206 D38 -2.99375 0.00008 0.00000 -0.12235 -0.12311 -3.11686 D39 -0.88732 0.00004 0.00000 -0.13990 -0.14028 -1.02760 D40 1.10510 -0.00003 0.00000 -0.14161 -0.14217 0.96293 D41 1.28187 -0.00001 0.00000 -0.13142 -0.13160 1.15028 D42 -2.89488 -0.00004 0.00000 -0.14897 -0.14876 -3.04365 D43 -0.90246 -0.00011 0.00000 -0.15068 -0.15065 -1.05311 Item Value Threshold Converged? Maximum Force 0.001054 0.000015 NO RMS Force 0.000142 0.000010 NO Maximum Displacement 0.247938 0.000060 NO RMS Displacement 0.082481 0.000040 NO Predicted change in Energy=-6.356423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295860 -0.081150 0.526861 2 6 0 -0.808199 1.195870 0.533513 3 1 0 -0.892506 -0.887802 0.915784 4 1 0 -1.791522 1.342559 0.946513 5 6 0 1.578000 2.163533 1.848050 6 1 0 2.225482 2.866860 1.355831 7 1 0 0.930440 2.580766 2.592619 8 6 0 1.990806 0.842244 1.959433 9 1 0 2.963099 0.555320 1.601790 10 1 0 1.597259 0.239847 2.754940 11 6 0 -0.018121 2.302072 0.307953 12 1 0 0.769527 2.287009 -0.418526 13 1 0 -0.435899 3.278900 0.482616 14 6 0 1.043842 -0.321920 0.305573 15 1 0 1.601316 0.316424 -0.349632 16 1 0 1.440882 -1.317762 0.399159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375978 0.000000 3 H 1.076074 2.120125 0.000000 4 H 2.107145 1.076573 2.404930 0.000000 5 C 3.208660 2.891077 4.035241 3.583357 0.000000 6 H 3.966753 3.559725 4.900305 4.315942 1.075259 7 H 3.585661 3.029970 4.262144 3.413487 1.071354 8 C 2.851975 3.161128 3.520760 3.947446 1.388748 9 H 3.490183 3.971676 4.173595 4.863698 2.136702 10 H 2.941305 3.411003 3.294391 3.996275 2.126826 11 C 2.409317 1.377964 3.362932 2.115036 2.222317 12 H 2.763510 2.141538 3.823894 3.051932 2.409614 13 H 3.363258 2.116651 4.213969 2.408803 2.676610 14 C 1.379036 2.405348 2.107611 3.349714 2.973556 15 H 2.127341 2.712772 3.044764 3.774161 2.870917 16 H 2.135835 3.375613 2.428264 4.222007 3.773262 6 7 8 9 10 6 H 0.000000 7 H 1.813457 0.000000 8 C 2.125672 2.132547 0.000000 9 H 2.438810 3.035766 1.074983 0.000000 10 H 3.041935 2.439445 1.072657 1.815158 0.000000 11 C 2.539840 2.489404 2.982327 3.689557 3.584685 12 H 2.367356 3.029716 3.038677 3.448504 3.866122 13 H 2.831119 2.608905 3.742617 4.497069 4.305000 14 C 3.559162 3.697164 2.233220 2.476545 2.573179 15 H 3.130961 3.772818 2.399994 2.391563 3.105519 16 H 4.363701 4.502259 2.720753 2.696646 2.828481 11 12 13 14 15 11 C 0.000000 12 H 1.071629 0.000000 13 H 1.076679 1.802486 0.000000 14 C 2.830743 2.721411 3.897035 0.000000 15 H 2.645334 2.140053 3.690413 1.071239 0.000000 16 H 3.903871 3.756821 4.965740 1.076151 1.804714 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 1.338950 0.659934 0.267539 2 6 0 1.295948 -0.715026 0.298388 3 1 0 1.902727 1.184160 1.019388 4 1 0 1.821487 -1.218306 1.091816 5 6 0 -1.591015 -0.643752 0.161674 6 1 0 -2.107835 -1.056194 -0.686247 7 1 0 -1.591403 -1.256430 1.040551 8 6 0 -1.511915 0.737045 0.287228 9 1 0 -2.007046 1.366964 -0.429456 10 1 0 -1.382599 1.163883 1.262768 11 6 0 0.392603 -1.435533 -0.452359 12 1 0 0.131920 -1.138732 -1.448522 13 1 0 0.296220 -2.492181 -0.269482 14 6 0 0.468037 1.393612 -0.510258 15 1 0 0.126296 1.001313 -1.446670 16 1 0 0.454588 2.467843 -0.447417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4587854 3.5305864 2.3103559 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 226.3730228294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-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= 0.999870 0.000628 0.001227 0.016081 Ang= 1.85 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591053. 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(RHF) = -232.878437635 A.U. after 17 cycles NFock= 17 Conv=0.54D-09 -V/T= 2.0006 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 0.012969693 -0.018957282 -0.000925731 2 6 -0.005362362 0.016584322 0.001498496 3 1 -0.002015149 0.000241528 0.000300906 4 1 -0.000358351 0.000960948 0.000805982 5 6 0.003340088 -0.010697693 0.001359180 6 1 -0.001092786 0.000808177 -0.000736290 7 1 -0.001150765 0.000210679 0.000275437 8 6 -0.002003228 0.009391280 -0.000873852 9 1 -0.000482125 -0.000051261 -0.000413618 10 1 -0.000050195 -0.001653291 -0.000731419 11 6 -0.003104739 0.002434879 -0.000182165 12 1 0.001285438 -0.001421403 0.000821388 13 1 0.000172482 0.000282193 -0.001538219 14 6 -0.002495389 0.002712974 -0.000213915 15 1 0.001114984 -0.000699255 -0.000436066 16 1 -0.000767596 -0.000146796 0.000989888 ------------------------------------------------------------------- Cartesian Forces: Max 0.018957282 RMS 0.004804290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018008488 RMS 0.002290532 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 18 20 21 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 --- -0.14186 -0.00094 0.00209 0.01350 0.01575 Eigenvalues --- 0.01779 0.01828 0.02879 0.02919 0.03095 Eigenvalues --- 0.03542 0.04113 0.04364 0.05018 0.05183 Eigenvalues --- 0.05928 0.06122 0.06360 0.06928 0.07235 Eigenvalues --- 0.07390 0.08545 0.08587 0.09208 0.10772 Eigenvalues --- 0.13322 0.16699 0.18568 0.26667 0.30250 Eigenvalues --- 0.30722 0.30851 0.31012 0.31233 0.31540 Eigenvalues --- 0.39362 0.40860 0.41186 0.41224 0.43292 Eigenvalues --- 0.44202 0.49165 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R8 R3 1 0.57497 0.56536 0.25250 -0.23495 -0.21260 R5 D20 D18 A28 D6 1 -0.20002 -0.14033 0.13238 -0.11188 0.08456 RFO step: Lambda0=3.556457491D-04 Lambda=-2.21270026D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.05471663 RMS(Int)= 0.00292243 Iteration 2 RMS(Cart)= 0.00342725 RMS(Int)= 0.00072825 Iteration 3 RMS(Cart)= 0.00000956 RMS(Int)= 0.00072819 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60022 0.01801 0.00000 0.05993 0.05948 2.65970 R2 2.03349 0.00105 0.00000 0.00242 0.00242 2.03590 R3 2.60600 -0.00381 0.00000 0.00530 0.00523 2.61123 R4 2.03443 0.00077 0.00000 0.00282 0.00282 2.03725 R5 2.60397 -0.00163 0.00000 0.02304 0.02263 2.62661 R6 2.03194 0.00021 0.00000 0.00262 0.00262 2.03457 R7 2.02457 0.00097 0.00000 0.00462 0.00462 2.02919 R8 2.62435 -0.00734 0.00000 -0.02684 -0.02639 2.59796 R9 4.19957 0.00001 0.00000 -0.21148 -0.21145 3.98812 R10 2.03142 -0.00028 0.00000 -0.00415 -0.00415 2.02728 R11 2.02703 0.00040 0.00000 -0.00152 -0.00152 2.02550 R12 4.22017 -0.00107 0.00000 0.06993 0.07020 4.29037 R13 2.02509 0.00041 0.00000 0.00248 0.00248 2.02756 R14 2.03463 -0.00006 0.00000 0.00206 0.00206 2.03669 R15 2.02435 0.00043 0.00000 0.00028 0.00028 2.02463 R16 2.03363 -0.00006 0.00000 -0.00083 -0.00083 2.03281 A1 2.08004 -0.00142 0.00000 -0.03022 -0.03052 2.04951 A2 2.12297 -0.00083 0.00000 -0.00544 -0.00546 2.11751 A3 2.05530 0.00217 0.00000 0.04180 0.04165 2.09695 A4 2.05828 0.00111 0.00000 0.01358 0.01354 2.07182 A5 2.13030 -0.00058 0.00000 0.00511 0.00481 2.13511 A6 2.06817 -0.00060 0.00000 -0.02123 -0.02103 2.04714 A7 2.01238 -0.00006 0.00000 -0.00802 -0.00818 2.00420 A8 2.07151 -0.00032 0.00000 -0.04349 -0.04340 2.02811 A9 1.64534 -0.00180 0.00000 -0.02018 -0.01927 1.62607 A10 2.08800 0.00050 0.00000 0.02260 0.02072 2.10872 A11 1.59403 -0.00159 0.00000 0.01697 0.01532 1.60935 A12 1.90539 0.00294 0.00000 0.05975 0.05952 1.96491 A13 2.08992 -0.00025 0.00000 -0.01284 -0.01682 2.07310 A14 2.07686 0.00068 0.00000 0.04991 0.04952 2.12638 A15 1.88655 0.00205 0.00000 -0.01807 -0.01806 1.86849 A16 2.01383 -0.00023 0.00000 0.00965 0.00829 2.02212 A17 1.56880 -0.00108 0.00000 -0.09569 -0.09703 1.47177 A18 1.67186 -0.00161 0.00000 0.01139 0.01119 1.68306 A19 1.82174 -0.00296 0.00000 0.02755 0.02702 1.84877 A20 2.11895 0.00025 0.00000 0.02348 0.02275 2.14170 A21 2.07065 0.00032 0.00000 -0.03579 -0.03584 2.03481 A22 1.51180 -0.00031 0.00000 0.02720 0.02603 1.53783 A23 1.79551 0.00226 0.00000 -0.01578 -0.01505 1.78046 A24 1.99098 -0.00001 0.00000 -0.00411 -0.00398 1.98700 A25 1.77429 -0.00168 0.00000 -0.00575 -0.00622 1.76807 A26 2.09401 0.00093 0.00000 0.01311 0.01217 2.10618 A27 2.10137 -0.00046 0.00000 -0.00507 -0.00566 2.09571 A28 1.49237 0.00048 0.00000 -0.07635 -0.07615 1.41622 A29 1.83542 0.00079 0.00000 0.03355 0.03410 1.86952 A30 1.99612 -0.00017 0.00000 0.01310 0.01351 2.00963 D1 0.01655 0.00028 0.00000 0.00701 0.00689 0.02344 D2 2.90928 -0.00016 0.00000 -0.00771 -0.00824 2.90104 D3 -2.88186 0.00037 0.00000 -0.02817 -0.02718 -2.90904 D4 0.01087 -0.00008 0.00000 -0.04290 -0.04231 -0.03144 D5 1.02126 -0.00056 0.00000 -0.03432 -0.03476 0.98650 D6 -0.57622 -0.00035 0.00000 0.05587 0.05596 -0.52027 D7 3.03730 -0.00105 0.00000 0.00127 0.00087 3.03818 D8 -1.88046 0.00000 0.00000 -0.05950 -0.05991 -1.94037 D9 2.80525 0.00021 0.00000 0.03069 0.03080 2.83605 D10 0.13559 -0.00049 0.00000 -0.02391 -0.02428 0.11131 D11 -0.98522 0.00106 0.00000 0.03174 0.03228 -0.95294 D12 0.67088 -0.00112 0.00000 0.08945 0.09000 0.76088 D13 -2.96982 0.00015 0.00000 0.05057 0.05105 -2.91877 D14 1.90615 0.00084 0.00000 0.02171 0.02202 1.92817 D15 -2.72093 -0.00134 0.00000 0.07943 0.07974 -2.64119 D16 -0.07844 -0.00006 0.00000 0.04055 0.04079 -0.03765 D17 0.05513 0.00019 0.00000 -0.16484 -0.16436 -0.10923 D18 2.70422 0.00058 0.00000 -0.05742 -0.05701 2.64720 D19 -1.70096 0.00031 0.00000 -0.02962 -0.02962 -1.73058 D20 -2.57448 -0.00004 0.00000 -0.10072 -0.10030 -2.67478 D21 0.07460 0.00035 0.00000 0.00669 0.00705 0.08165 D22 1.95260 0.00008 0.00000 0.03449 0.03445 1.98705 D23 1.90986 -0.00026 0.00000 -0.17271 -0.17351 1.73635 D24 -1.72424 0.00013 0.00000 -0.06529 -0.06616 -1.79040 D25 0.15376 -0.00014 0.00000 -0.03749 -0.03876 0.11500 D26 2.85577 0.00066 0.00000 -0.02640 -0.02606 2.82972 D27 0.73372 0.00075 0.00000 -0.06036 -0.06059 0.67313 D28 -1.25479 0.00074 0.00000 -0.06165 -0.06155 -1.31634 D29 -1.41167 0.00034 0.00000 -0.03410 -0.03419 -1.44586 D30 2.74947 0.00042 0.00000 -0.06806 -0.06873 2.68074 D31 0.76096 0.00042 0.00000 -0.06935 -0.06968 0.69127 D32 0.71974 0.00093 0.00000 0.01236 0.01334 0.73308 D33 -1.40231 0.00102 0.00000 -0.02159 -0.02120 -1.42350 D34 2.89237 0.00101 0.00000 -0.02289 -0.02215 2.87021 D35 -0.99773 -0.00082 0.00000 0.05370 0.05343 -0.94430 D36 1.09153 0.00018 0.00000 0.05221 0.05325 1.14478 D37 3.08206 0.00016 0.00000 0.04699 0.04717 3.12923 D38 -3.11686 -0.00055 0.00000 0.10752 0.10613 -3.01073 D39 -1.02760 0.00045 0.00000 0.10603 0.10595 -0.92165 D40 0.96293 0.00043 0.00000 0.10081 0.09987 1.06280 D41 1.15028 -0.00012 0.00000 0.10794 0.10701 1.25729 D42 -3.04365 0.00088 0.00000 0.10646 0.10684 -2.93681 D43 -1.05311 0.00086 0.00000 0.10124 0.10075 -0.95236 Item Value Threshold Converged? Maximum Force 0.018008 0.000015 NO RMS Force 0.002291 0.000010 NO Maximum Displacement 0.210298 0.000060 NO RMS Displacement 0.055526 0.000040 NO Predicted change in Energy=-1.075984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294495 -0.113067 0.524204 2 6 0 -0.796245 1.201904 0.519193 3 1 0 -0.945992 -0.891458 0.885247 4 1 0 -1.792026 1.377613 0.893054 5 6 0 1.523048 2.155831 1.825550 6 1 0 2.174967 2.849180 1.322124 7 1 0 0.889045 2.594423 2.573027 8 6 0 1.994859 0.872313 1.966976 9 1 0 2.918426 0.606097 1.490505 10 1 0 1.690867 0.244725 2.780970 11 6 0 0.024775 2.310198 0.347298 12 1 0 0.804540 2.345529 -0.388853 13 1 0 -0.409939 3.271388 0.568033 14 6 0 1.047650 -0.370628 0.320021 15 1 0 1.643128 0.281168 -0.286973 16 1 0 1.425938 -1.372446 0.422099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407454 0.000000 3 H 1.077354 2.130395 0.000000 4 H 2.144942 1.078066 2.421677 0.000000 5 C 3.185100 2.827660 4.033150 3.530565 0.000000 6 H 3.938251 3.490890 4.891177 4.252840 1.076647 7 H 3.595684 2.999591 4.285712 3.389850 1.073799 8 C 2.879879 3.161481 3.595779 3.968518 1.374781 9 H 3.431297 3.885513 4.188405 4.810463 2.112111 10 H 3.026990 3.495361 3.440596 4.120463 2.143203 11 C 2.450600 1.389941 3.388566 2.113843 2.110422 12 H 2.843632 2.166780 3.894326 3.053244 2.335770 13 H 3.386706 2.105797 4.209188 2.366894 2.561690 14 C 1.381804 2.431558 2.136668 3.383559 2.979197 15 H 2.137244 2.729139 3.074523 3.794066 2.826930 16 H 2.134562 3.402176 2.464124 4.259098 3.798400 6 7 8 9 10 6 H 0.000000 7 H 1.811975 0.000000 8 C 2.087169 2.134428 0.000000 9 H 2.369073 3.040342 1.072788 0.000000 10 H 3.024197 2.491433 1.071850 1.817358 0.000000 11 C 2.421593 2.404499 2.927815 3.547408 3.600667 12 H 2.249262 2.973520 3.022773 3.320561 3.904706 13 H 2.725556 2.483071 3.673643 4.362654 4.297809 14 C 3.555589 3.727294 2.270368 2.413261 2.616994 15 H 3.076805 3.754915 2.356577 2.211649 3.068530 16 H 4.381006 4.544314 2.783749 2.698822 2.872229 11 12 13 14 15 11 C 0.000000 12 H 1.072940 0.000000 13 H 1.077769 1.802167 0.000000 14 C 2.869468 2.817643 3.930694 0.000000 15 H 2.671765 2.230515 3.726598 1.071389 0.000000 16 H 3.940904 3.855790 4.995692 1.075714 1.812290 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 1.420503 0.526830 0.263727 2 6 0 1.203436 -0.863781 0.266638 3 1 0 2.085110 0.926938 1.011327 4 1 0 1.687771 -1.461898 1.021556 5 6 0 -1.597435 -0.487280 0.171596 6 1 0 -2.154816 -0.824298 -0.685675 7 1 0 -1.683999 -1.112747 1.040124 8 6 0 -1.438362 0.872597 0.295913 9 1 0 -1.777935 1.507192 -0.499609 10 1 0 -1.321742 1.343096 1.251891 11 6 0 0.170955 -1.456512 -0.450711 12 1 0 -0.071486 -1.175488 -1.457412 13 1 0 -0.045703 -2.487176 -0.221849 14 6 0 0.631706 1.375460 -0.489272 15 1 0 0.185598 1.039508 -1.403601 16 1 0 0.752391 2.440984 -0.404100 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4196671 3.5916224 2.3105298 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 226.4090242117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 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= 0.998468 -0.004331 -0.003776 0.055028 Ang= -6.34 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591107. 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(RHF) = -232.875672847 A.U. after 16 cycles NFock= 16 Conv=0.69D-09 -V/T= 2.0008 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 0.000836426 0.014815560 -0.004434473 2 6 0.009430826 -0.005362513 -0.000826084 3 1 0.002262834 -0.001369762 -0.000393979 4 1 0.001193777 -0.002272370 0.001848476 5 6 0.001935006 0.007972334 0.003064138 6 1 -0.002778583 0.002417770 0.000701476 7 1 0.001925972 -0.001812811 0.001943273 8 6 0.002171538 -0.009274825 -0.005824271 9 1 0.003933204 0.000646871 0.005857280 10 1 -0.001930348 -0.000783327 -0.000520734 11 6 -0.008475885 -0.004806421 0.000412097 12 1 -0.000710596 -0.003693055 -0.000347929 13 1 0.001193869 0.001134186 -0.003843831 14 6 -0.009459544 0.004814502 0.004465611 15 1 -0.002166953 -0.002536447 -0.003077586 16 1 0.000638458 0.000110309 0.000976535 ------------------------------------------------------------------- Cartesian Forces: Max 0.014815560 RMS 0.004420201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014705101 RMS 0.002711605 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 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 --- -0.14233 -0.00217 0.01004 0.01391 0.01574 Eigenvalues --- 0.01810 0.02004 0.02912 0.02974 0.03133 Eigenvalues --- 0.03513 0.04139 0.04360 0.05046 0.05200 Eigenvalues --- 0.05923 0.06238 0.06470 0.06946 0.07299 Eigenvalues --- 0.07384 0.08563 0.08592 0.09199 0.10750 Eigenvalues --- 0.13415 0.17215 0.18545 0.27361 0.30250 Eigenvalues --- 0.30724 0.30851 0.31012 0.31238 0.31576 Eigenvalues --- 0.39648 0.40864 0.41203 0.41244 0.44027 Eigenvalues --- 0.44842 0.49224 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R3 1 0.57679 0.56604 0.25345 -0.23562 -0.21271 R5 D18 D20 A28 D24 1 -0.19815 0.13659 -0.13478 -0.10623 0.08834 RFO step: Lambda0=1.373332459D-07 Lambda=-6.14345780D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09482920 RMS(Int)= 0.00535730 Iteration 2 RMS(Cart)= 0.00643847 RMS(Int)= 0.00150248 Iteration 3 RMS(Cart)= 0.00001751 RMS(Int)= 0.00150240 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00150240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65970 -0.01471 0.00000 -0.06290 -0.06166 2.59804 R2 2.03590 -0.00051 0.00000 0.00020 0.00020 2.03610 R3 2.61123 -0.00955 0.00000 -0.03099 -0.03055 2.58068 R4 2.03725 -0.00083 0.00000 -0.00170 -0.00170 2.03555 R5 2.62661 -0.00720 0.00000 -0.02986 -0.02900 2.59761 R6 2.03457 -0.00045 0.00000 -0.00102 -0.00102 2.03355 R7 2.02919 -0.00052 0.00000 0.00081 0.00081 2.02999 R8 2.59796 0.00722 0.00000 0.02424 0.02302 2.62099 R9 3.98812 0.00572 0.00000 0.06424 0.06351 4.05163 R10 2.02728 0.00062 0.00000 0.00379 0.00379 2.03107 R11 2.02550 0.00061 0.00000 0.00119 0.00119 2.02669 R12 4.29037 -0.00028 0.00000 0.02392 0.02381 4.31419 R13 2.02756 -0.00040 0.00000 0.00083 0.00083 2.02839 R14 2.03669 -0.00026 0.00000 -0.00111 -0.00111 2.03558 R15 2.02463 -0.00100 0.00000 0.00012 0.00012 2.02475 R16 2.03281 0.00021 0.00000 0.00093 0.00093 2.03373 A1 2.04951 0.00126 0.00000 0.01599 0.01665 2.06616 A2 2.11751 0.00282 0.00000 0.02927 0.02779 2.14530 A3 2.09695 -0.00402 0.00000 -0.04529 -0.04453 2.05242 A4 2.07182 -0.00251 0.00000 -0.02190 -0.02145 2.05037 A5 2.13511 0.00135 0.00000 -0.00016 -0.00135 2.13376 A6 2.04714 0.00129 0.00000 0.01952 0.02003 2.06717 A7 2.00420 -0.00077 0.00000 -0.01684 -0.01674 1.98747 A8 2.02811 0.00214 0.00000 0.02576 0.02578 2.05388 A9 1.62607 0.00088 0.00000 -0.03632 -0.03284 1.59323 A10 2.10872 -0.00116 0.00000 -0.01767 -0.01681 2.09191 A11 1.60935 0.00241 0.00000 0.07104 0.07348 1.68283 A12 1.96491 -0.00358 0.00000 -0.02252 -0.02902 1.93589 A13 2.07310 0.00079 0.00000 0.00428 0.00275 2.07584 A14 2.12638 -0.00056 0.00000 0.00056 -0.00007 2.12631 A15 1.86849 -0.00237 0.00000 0.01579 0.00910 1.87758 A16 2.02212 -0.00072 0.00000 -0.01785 -0.01590 2.00622 A17 1.47177 0.00388 0.00000 0.10106 0.10217 1.57393 A18 1.68306 0.00014 0.00000 -0.07725 -0.07384 1.60921 A19 1.84877 -0.00005 0.00000 -0.03707 -0.04082 1.80794 A20 2.14170 -0.00189 0.00000 -0.03019 -0.02995 2.11175 A21 2.03481 0.00103 0.00000 0.02586 0.02693 2.06174 A22 1.53783 0.00165 0.00000 0.02782 0.02812 1.56595 A23 1.78046 -0.00007 0.00000 0.02125 0.02332 1.80377 A24 1.98700 0.00000 0.00000 -0.00204 -0.00272 1.98428 A25 1.76807 0.00097 0.00000 0.00613 0.00416 1.77223 A26 2.10618 -0.00073 0.00000 0.01371 0.01195 2.11813 A27 2.09571 0.00033 0.00000 -0.01779 -0.01725 2.07846 A28 1.41622 0.00350 0.00000 0.07031 0.07008 1.48631 A29 1.86952 -0.00242 0.00000 -0.03850 -0.03783 1.83169 A30 2.00963 -0.00043 0.00000 -0.00777 -0.00703 2.00259 D1 0.02344 -0.00048 0.00000 -0.01995 -0.01994 0.00350 D2 2.90104 0.00025 0.00000 -0.02846 -0.02895 2.87208 D3 -2.90904 -0.00027 0.00000 -0.01418 -0.01393 -2.92296 D4 -0.03144 0.00046 0.00000 -0.02269 -0.02294 -0.05438 D5 0.98650 0.00250 0.00000 0.00756 0.00659 0.99309 D6 -0.52027 -0.00206 0.00000 -0.08077 -0.08102 -0.60129 D7 3.03818 0.00033 0.00000 -0.04609 -0.04651 2.99167 D8 -1.94037 0.00207 0.00000 0.00595 0.00541 -1.93496 D9 2.83605 -0.00249 0.00000 -0.08239 -0.08221 2.75384 D10 0.11131 -0.00010 0.00000 -0.04770 -0.04769 0.06361 D11 -0.95294 -0.00196 0.00000 -0.04371 -0.04268 -0.99562 D12 0.76088 -0.00066 0.00000 -0.04607 -0.04587 0.71501 D13 -2.91877 -0.00237 0.00000 -0.05879 -0.05758 -2.97635 D14 1.92817 -0.00179 0.00000 -0.05799 -0.05772 1.87046 D15 -2.64119 -0.00048 0.00000 -0.06034 -0.06091 -2.70210 D16 -0.03765 -0.00219 0.00000 -0.07306 -0.07262 -0.11027 D17 -0.10923 0.00282 0.00000 -0.01380 -0.01362 -0.12284 D18 2.64720 0.00121 0.00000 -0.05665 -0.05488 2.59233 D19 -1.73058 -0.00072 0.00000 -0.14434 -0.14293 -1.87352 D20 -2.67478 0.00264 0.00000 0.00707 0.00547 -2.66931 D21 0.08165 0.00103 0.00000 -0.03578 -0.03579 0.04587 D22 1.98705 -0.00091 0.00000 -0.12346 -0.12384 1.86321 D23 1.73635 0.00288 0.00000 -0.05873 -0.05877 1.67758 D24 -1.79040 0.00127 0.00000 -0.10158 -0.10003 -1.89043 D25 0.11500 -0.00066 0.00000 -0.18926 -0.18809 -0.07309 D26 2.82972 0.00108 0.00000 0.18294 0.18336 3.01308 D27 0.67313 0.00254 0.00000 0.21129 0.21219 0.88531 D28 -1.31634 0.00218 0.00000 0.20607 0.20641 -1.10992 D29 -1.44586 0.00056 0.00000 0.16917 0.16889 -1.27697 D30 2.68074 0.00202 0.00000 0.19752 0.19771 2.87845 D31 0.69127 0.00166 0.00000 0.19230 0.19194 0.88322 D32 0.73308 -0.00068 0.00000 0.17946 0.17866 0.91175 D33 -1.42350 0.00078 0.00000 0.20781 0.20749 -1.21602 D34 2.87021 0.00042 0.00000 0.20259 0.20172 3.07193 D35 -0.94430 0.00115 0.00000 0.15964 0.16131 -0.78300 D36 1.14478 0.00084 0.00000 0.18318 0.18491 1.32969 D37 3.12923 0.00141 0.00000 0.19523 0.19602 -2.95794 D38 -3.01073 -0.00069 0.00000 0.12450 0.12345 -2.88728 D39 -0.92165 -0.00101 0.00000 0.14804 0.14705 -0.77460 D40 1.06280 -0.00044 0.00000 0.16009 0.15816 1.22096 D41 1.25729 -0.00026 0.00000 0.13030 0.13191 1.38920 D42 -2.93681 -0.00058 0.00000 0.15384 0.15551 -2.78130 D43 -0.95236 -0.00001 0.00000 0.16589 0.16662 -0.78575 Item Value Threshold Converged? Maximum Force 0.014705 0.000015 NO RMS Force 0.002712 0.000010 NO Maximum Displacement 0.298723 0.000060 NO RMS Displacement 0.095707 0.000040 NO Predicted change in Energy=-4.885372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302808 -0.062729 0.541359 2 6 0 -0.778587 1.226522 0.501315 3 1 0 -0.940521 -0.831698 0.944999 4 1 0 -1.770910 1.402136 0.881770 5 6 0 1.476312 2.148508 1.892911 6 1 0 2.061086 2.952076 1.480202 7 1 0 0.813312 2.453607 2.681140 8 6 0 2.047216 0.884806 1.921216 9 1 0 2.992178 0.730015 1.433089 10 1 0 1.814845 0.176321 2.692102 11 6 0 0.047119 2.307376 0.302615 12 1 0 0.846475 2.268175 -0.412670 13 1 0 -0.365661 3.293244 0.436776 14 6 0 1.008808 -0.376731 0.326794 15 1 0 1.607422 0.174796 -0.369979 16 1 0 1.342259 -1.383652 0.508839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374822 0.000000 3 H 1.077459 2.111717 0.000000 4 H 2.101674 1.077169 2.384022 0.000000 5 C 3.143490 2.805560 3.952373 3.481943 0.000000 6 H 3.944423 3.464029 4.859325 4.176677 1.076110 7 H 3.486594 2.965049 4.108935 3.319869 1.074225 8 C 2.885211 3.180888 3.581335 3.990760 1.386966 9 H 3.504363 3.915787 4.259496 4.841767 2.126360 10 H 3.027755 3.553640 3.414750 4.199711 2.154724 11 C 2.407664 1.374598 3.352891 2.111898 2.144032 12 H 2.768417 2.135705 3.826987 3.045703 2.393056 13 H 3.358190 2.108557 4.195700 2.397714 2.612205 14 C 1.365639 2.407417 2.095007 3.346520 3.008008 15 H 2.129773 2.749240 3.038785 3.806096 3.005561 16 H 2.110010 3.363190 2.388718 4.194224 3.796021 6 7 8 9 10 6 H 0.000000 7 H 1.802128 0.000000 8 C 2.113833 2.135682 0.000000 9 H 2.409711 3.045629 1.074794 0.000000 10 H 3.038776 2.487815 1.072480 1.810471 0.000000 11 C 2.420416 2.503161 2.940062 3.526955 3.657308 12 H 2.350737 3.099539 2.966903 3.221305 3.866938 13 H 2.663501 2.670605 3.718347 4.340261 4.422252 14 C 3.676764 3.686730 2.282969 2.526368 2.559344 15 H 3.367828 3.890105 2.438669 2.340272 3.069099 16 H 4.500977 4.441085 2.763635 2.836205 2.724609 11 12 13 14 15 11 C 0.000000 12 H 1.073377 0.000000 13 H 1.077182 1.800444 0.000000 14 C 2.851291 2.751124 3.920456 0.000000 15 H 2.726688 2.227801 3.777384 1.071454 0.000000 16 H 3.917091 3.798792 4.979512 1.076206 1.808699 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 1.369020 0.555601 0.292853 2 6 0 1.227474 -0.811580 0.262547 3 1 0 1.967512 0.991321 1.075715 4 1 0 1.723788 -1.379796 1.031375 5 6 0 -1.567171 -0.565656 0.237211 6 1 0 -2.134769 -1.056141 -0.534326 7 1 0 -1.579240 -1.080649 1.179865 8 6 0 -1.502840 0.819507 0.207902 9 1 0 -1.917576 1.341648 -0.635036 10 1 0 -1.422431 1.401103 1.105395 11 6 0 0.255780 -1.432107 -0.485968 12 1 0 0.018870 -1.091443 -1.475897 13 1 0 0.102506 -2.488784 -0.343624 14 6 0 0.602113 1.397956 -0.460316 15 1 0 0.268721 1.122020 -1.440480 16 1 0 0.666367 2.458391 -0.288360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4410612 3.5844592 2.3191420 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 226.8698248268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.10D-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= 0.999730 0.000906 0.006407 -0.022318 Ang= 2.66 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591106. 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(RHF) = -232.877996685 A.U. after 17 cycles NFock= 17 Conv=0.68D-09 -V/T= 2.0003 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 -0.003320470 -0.016311676 -0.000752974 2 6 -0.011009879 0.009581646 0.002945753 3 1 -0.001042812 0.000762193 0.000842287 4 1 0.000087931 0.001180343 0.000857799 5 6 0.006647470 -0.001385090 0.002378090 6 1 -0.000734540 0.000138564 -0.000508379 7 1 -0.001612710 -0.001906984 -0.000908182 8 6 -0.003012833 0.001123533 -0.006215461 9 1 0.000862929 0.000224594 0.001480365 10 1 -0.002121643 0.001217306 0.000370112 11 6 0.000946276 0.005899985 -0.002035619 12 1 0.001548411 -0.001467021 0.001935241 13 1 0.000813072 0.000521052 -0.001141259 14 6 0.010328555 -0.000830789 0.001198273 15 1 0.000539680 0.001098987 0.000443526 16 1 0.001080564 0.000153356 -0.000889572 ------------------------------------------------------------------- Cartesian Forces: Max 0.016311676 RMS 0.004042646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015991518 RMS 0.002393692 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 12 16 17 22 23 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 --- -0.14256 -0.00129 0.01060 0.01297 0.01474 Eigenvalues --- 0.01678 0.02027 0.02925 0.03008 0.03103 Eigenvalues --- 0.03526 0.04179 0.04346 0.05087 0.05181 Eigenvalues --- 0.05939 0.06247 0.06509 0.07075 0.07342 Eigenvalues --- 0.07594 0.08578 0.08635 0.09260 0.10943 Eigenvalues --- 0.13428 0.17731 0.18573 0.27446 0.30250 Eigenvalues --- 0.30724 0.30854 0.31022 0.31241 0.31590 Eigenvalues --- 0.39769 0.40865 0.41208 0.41261 0.44083 Eigenvalues --- 0.46647 0.49321 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R3 1 -0.57515 -0.56758 -0.25763 0.23370 0.21729 R5 D18 D20 A28 D24 1 0.18974 -0.13618 0.13454 0.10390 -0.09316 RFO step: Lambda0=6.462537231D-06 Lambda=-2.79640118D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.976 Iteration 1 RMS(Cart)= 0.08066252 RMS(Int)= 0.00388933 Iteration 2 RMS(Cart)= 0.00454664 RMS(Int)= 0.00131849 Iteration 3 RMS(Cart)= 0.00001206 RMS(Int)= 0.00131846 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00131846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59804 0.01599 0.00000 0.01245 0.01276 2.61080 R2 2.03610 0.00039 0.00000 -0.00018 -0.00018 2.03592 R3 2.58068 0.01006 0.00000 0.01114 0.01123 2.59191 R4 2.03555 0.00041 0.00000 0.00038 0.00038 2.03593 R5 2.59761 0.00653 0.00000 -0.00253 -0.00229 2.59532 R6 2.03355 -0.00010 0.00000 -0.00116 -0.00116 2.03240 R7 2.02999 -0.00021 0.00000 -0.00191 -0.00191 2.02808 R8 2.62099 -0.00326 0.00000 -0.01042 -0.01073 2.61025 R9 4.05163 0.00046 0.00000 0.15556 0.15551 4.20715 R10 2.03107 0.00005 0.00000 0.00103 0.00103 2.03210 R11 2.02669 -0.00008 0.00000 0.00214 0.00214 2.02884 R12 4.31419 -0.00233 0.00000 -0.18805 -0.18820 4.12599 R13 2.02839 -0.00008 0.00000 -0.00245 -0.00245 2.02593 R14 2.03558 0.00002 0.00000 -0.00144 -0.00144 2.03414 R15 2.02475 0.00058 0.00000 0.00175 0.00175 2.02650 R16 2.03373 0.00004 0.00000 0.00098 0.00098 2.03472 A1 2.06616 -0.00042 0.00000 0.00575 0.00513 2.07129 A2 2.14530 -0.00214 0.00000 -0.02331 -0.02245 2.12285 A3 2.05242 0.00229 0.00000 0.01824 0.01781 2.07022 A4 2.05037 0.00198 0.00000 0.01598 0.01441 2.06478 A5 2.13376 -0.00201 0.00000 -0.00521 -0.00493 2.12884 A6 2.06717 -0.00012 0.00000 0.00686 0.00557 2.07273 A7 1.98747 0.00057 0.00000 0.02172 0.02031 2.00778 A8 2.05388 -0.00052 0.00000 0.03013 0.02923 2.08311 A9 1.59323 -0.00037 0.00000 0.01191 0.01420 1.60744 A10 2.09191 0.00035 0.00000 0.00490 0.00208 2.09400 A11 1.68283 -0.00180 0.00000 -0.08029 -0.07911 1.60372 A12 1.93589 0.00141 0.00000 -0.02665 -0.03132 1.90456 A13 2.07584 -0.00080 0.00000 0.01283 0.01124 2.08708 A14 2.12631 -0.00064 0.00000 -0.03988 -0.04036 2.08595 A15 1.87758 0.00360 0.00000 0.02977 0.02524 1.90283 A16 2.00622 0.00082 0.00000 -0.00904 -0.01083 1.99540 A17 1.57393 -0.00066 0.00000 0.01508 0.01684 1.59078 A18 1.60921 -0.00148 0.00000 0.04337 0.04609 1.65530 A19 1.80794 -0.00012 0.00000 -0.01670 -0.01820 1.78974 A20 2.11175 0.00079 0.00000 -0.00432 -0.00560 2.10615 A21 2.06174 -0.00024 0.00000 0.02554 0.02488 2.08662 A22 1.56595 -0.00214 0.00000 -0.06770 -0.06886 1.49709 A23 1.80377 0.00096 0.00000 0.01829 0.02005 1.82383 A24 1.98428 0.00014 0.00000 0.01180 0.01161 1.99589 A25 1.77223 -0.00062 0.00000 0.01609 0.01372 1.78595 A26 2.11813 0.00097 0.00000 -0.01829 -0.01876 2.09936 A27 2.07846 -0.00034 0.00000 0.00788 0.00753 2.08599 A28 1.48631 -0.00124 0.00000 0.05220 0.05238 1.53868 A29 1.83169 0.00106 0.00000 -0.01776 -0.01572 1.81597 A30 2.00259 -0.00024 0.00000 -0.01250 -0.01277 1.98982 D1 0.00350 0.00009 0.00000 -0.00128 -0.00129 0.00221 D2 2.87208 -0.00053 0.00000 0.07381 0.07306 2.94515 D3 -2.92296 0.00130 0.00000 -0.00741 -0.00622 -2.92918 D4 -0.05438 0.00069 0.00000 0.06769 0.06814 0.01376 D5 0.99309 -0.00200 0.00000 0.03426 0.03184 1.02493 D6 -0.60129 -0.00036 0.00000 -0.03381 -0.03426 -0.63555 D7 2.99167 -0.00129 0.00000 0.02734 0.02568 3.01735 D8 -1.93496 -0.00049 0.00000 0.02958 0.02838 -1.90658 D9 2.75384 0.00115 0.00000 -0.03849 -0.03772 2.71612 D10 0.06361 0.00023 0.00000 0.02265 0.02222 0.08584 D11 -0.99562 0.00130 0.00000 0.00063 0.00296 -0.99266 D12 0.71501 -0.00111 0.00000 -0.09353 -0.09259 0.62242 D13 -2.97635 0.00031 0.00000 -0.02318 -0.02165 -2.99800 D14 1.87046 0.00099 0.00000 0.07775 0.07895 1.94941 D15 -2.70210 -0.00142 0.00000 -0.01641 -0.01660 -2.71870 D16 -0.11027 0.00001 0.00000 0.05394 0.05434 -0.05593 D17 -0.12284 0.00136 0.00000 0.18774 0.18792 0.06508 D18 2.59233 -0.00012 0.00000 0.08816 0.09012 2.68244 D19 -1.87352 0.00027 0.00000 0.14550 0.14596 -1.72756 D20 -2.66931 0.00045 0.00000 0.07866 0.07723 -2.59208 D21 0.04587 -0.00103 0.00000 -0.02092 -0.02057 0.02529 D22 1.86321 -0.00063 0.00000 0.03642 0.03527 1.89847 D23 1.67758 0.00152 0.00000 0.20130 0.20014 1.87772 D24 -1.89043 0.00005 0.00000 0.10172 0.10233 -1.78810 D25 -0.07309 0.00044 0.00000 0.15907 0.15817 0.08508 D26 3.01308 0.00075 0.00000 -0.09533 -0.09442 2.91865 D27 0.88531 0.00055 0.00000 -0.06936 -0.06987 0.81545 D28 -1.10992 0.00086 0.00000 -0.06593 -0.06573 -1.17565 D29 -1.27697 0.00115 0.00000 -0.07786 -0.07788 -1.35486 D30 2.87845 0.00094 0.00000 -0.05188 -0.05333 2.82512 D31 0.88322 0.00126 0.00000 -0.04846 -0.04919 0.83402 D32 0.91175 0.00114 0.00000 -0.12723 -0.12472 0.78703 D33 -1.21602 0.00094 0.00000 -0.10125 -0.10016 -1.31618 D34 3.07193 0.00125 0.00000 -0.09783 -0.09603 2.97591 D35 -0.78300 -0.00132 0.00000 -0.15965 -0.16133 -0.94433 D36 1.32969 -0.00058 0.00000 -0.16815 -0.16868 1.16101 D37 -2.95794 -0.00111 0.00000 -0.16830 -0.16924 -3.12718 D38 -2.88728 -0.00092 0.00000 -0.18458 -0.18546 -3.07275 D39 -0.77460 -0.00017 0.00000 -0.19308 -0.19281 -0.96741 D40 1.22096 -0.00071 0.00000 -0.19323 -0.19337 1.02758 D41 1.38920 -0.00168 0.00000 -0.17712 -0.17773 1.21147 D42 -2.78130 -0.00093 0.00000 -0.18562 -0.18508 -2.96638 D43 -0.78575 -0.00147 0.00000 -0.18577 -0.18564 -0.97138 Item Value Threshold Converged? Maximum Force 0.015992 0.000015 NO RMS Force 0.002394 0.000010 NO Maximum Displacement 0.301446 0.000060 NO RMS Displacement 0.080598 0.000040 NO Predicted change in Energy=-1.903985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284296 -0.068094 0.552693 2 6 0 -0.799880 1.213633 0.542908 3 1 0 -0.898577 -0.869579 0.928178 4 1 0 -1.799823 1.364849 0.914354 5 6 0 1.554888 2.145003 1.869013 6 1 0 2.167778 2.889353 1.392562 7 1 0 0.889216 2.519460 2.622968 8 6 0 1.999202 0.838449 1.927792 9 1 0 2.976093 0.592518 1.551553 10 1 0 1.655327 0.197861 2.717758 11 6 0 -0.013045 2.312165 0.297337 12 1 0 0.796258 2.259508 -0.403809 13 1 0 -0.422663 3.298829 0.429208 14 6 0 1.047849 -0.309248 0.332531 15 1 0 1.595331 0.283830 -0.373528 16 1 0 1.434887 -1.305767 0.460957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381575 0.000000 3 H 1.077362 2.120836 0.000000 4 H 2.116825 1.077369 2.409378 0.000000 5 C 3.164348 2.858486 3.999046 3.574088 0.000000 6 H 3.932498 3.512399 4.873167 4.277225 1.075498 7 H 3.515481 2.980752 4.189762 3.388720 1.073213 8 C 2.815507 3.145399 3.509090 3.966957 1.381287 9 H 3.473365 3.957414 4.188006 4.879743 2.128571 10 H 2.918969 3.433629 3.296127 4.068438 2.126456 11 C 2.409236 1.373385 3.362383 2.114401 2.226325 12 H 2.738654 2.130208 3.799716 3.045917 2.398823 13 H 3.372027 2.122090 4.225055 2.423266 2.704637 14 C 1.371582 2.403649 2.111242 3.354155 2.939594 15 H 2.124789 2.727897 3.040455 3.788708 2.914547 16 H 2.120339 3.368720 2.419423 4.219136 3.728918 6 7 8 9 10 6 H 0.000000 7 H 1.812578 0.000000 8 C 2.126287 2.130995 0.000000 9 H 2.440103 3.035802 1.075339 0.000000 10 H 3.043497 2.446575 1.073615 1.805606 0.000000 11 C 2.507719 2.503119 2.979826 3.669495 3.621075 12 H 2.346214 3.039342 2.983764 3.369566 3.838303 13 H 2.793940 2.672270 3.763596 4.487240 4.378528 14 C 3.550909 3.643193 2.183378 2.453023 2.513066 15 H 3.199299 3.804685 2.401414 2.389085 3.093063 16 H 4.359363 4.427686 2.658518 2.677349 2.720780 11 12 13 14 15 11 C 0.000000 12 H 1.072078 0.000000 13 H 1.076421 1.805513 0.000000 14 C 2.828169 2.684027 3.897432 0.000000 15 H 2.674149 2.131369 3.715764 1.072379 0.000000 16 H 3.900347 3.723822 4.965260 1.076727 1.802478 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 1.272556 0.740203 0.274309 2 6 0 1.327775 -0.640080 0.297049 3 1 0 1.822450 1.291926 1.018572 4 1 0 1.919102 -1.115118 1.062160 5 6 0 -1.527492 -0.731828 0.197186 6 1 0 -2.009700 -1.230304 -0.624819 7 1 0 -1.464036 -1.305409 1.102042 8 6 0 -1.541377 0.648205 0.254370 9 1 0 -2.083967 1.204864 -0.488652 10 1 0 -1.464776 1.138949 1.206185 11 6 0 0.486058 -1.414207 -0.463495 12 1 0 0.185443 -1.096126 -1.442171 13 1 0 0.469998 -2.480753 -0.318911 14 6 0 0.360360 1.410934 -0.499805 15 1 0 0.089251 1.032938 -1.466043 16 1 0 0.268956 2.479670 -0.406044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4623382 3.5991954 2.3383842 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 227.2313489364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.03D-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= 0.997902 0.005443 -0.002738 -0.064448 Ang= 7.42 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591179. 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(RHF) = -232.879052600 A.U. after 16 cycles NFock= 16 Conv=0.32D-09 -V/T= 2.0004 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 -0.003761101 -0.009788612 -0.001363537 2 6 -0.008481378 0.006433963 -0.002094867 3 1 0.000207038 0.000731535 0.001956024 4 1 0.000690102 0.000477024 0.002003878 5 6 -0.001653490 0.002028897 -0.000506485 6 1 0.000167441 -0.000012571 0.000731322 7 1 0.000209423 -0.000409788 -0.000259791 8 6 0.001494384 -0.001899879 -0.000069638 9 1 -0.000098555 0.000673564 -0.000777276 10 1 -0.000517324 0.000214953 -0.000287075 11 6 0.003500241 0.002646107 0.000656826 12 1 0.000447385 0.000066033 0.000505896 13 1 -0.000083824 -0.000017507 -0.000667673 14 6 0.006904895 -0.001722889 -0.000712409 15 1 0.001195332 0.000648547 0.001173170 16 1 -0.000220570 -0.000069375 -0.000288364 ------------------------------------------------------------------- Cartesian Forces: Max 0.009788612 RMS 0.002618200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010198953 RMS 0.001534360 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 12 17 18 20 21 22 23 24 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 --- -0.14276 0.00206 0.01157 0.01205 0.01446 Eigenvalues --- 0.01959 0.02067 0.02913 0.03018 0.03130 Eigenvalues --- 0.03525 0.04164 0.04327 0.05096 0.05201 Eigenvalues --- 0.05943 0.06244 0.06498 0.07047 0.07278 Eigenvalues --- 0.07665 0.08558 0.08637 0.09178 0.10918 Eigenvalues --- 0.13465 0.17957 0.18565 0.27556 0.30251 Eigenvalues --- 0.30727 0.30858 0.31026 0.31245 0.31619 Eigenvalues --- 0.40076 0.40866 0.41210 0.41267 0.44053 Eigenvalues --- 0.48677 0.49568 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R3 1 0.57291 0.56932 0.25861 -0.23390 -0.21111 R5 D20 D18 A28 D24 1 -0.19568 -0.13481 0.13455 -0.10692 0.08766 RFO step: Lambda0=7.015037698D-07 Lambda=-1.03485847D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03036248 RMS(Int)= 0.00050335 Iteration 2 RMS(Cart)= 0.00061160 RMS(Int)= 0.00016789 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00016789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61080 0.01020 0.00000 0.02493 0.02508 2.63588 R2 2.03592 0.00002 0.00000 -0.00042 -0.00042 2.03550 R3 2.59191 0.00739 0.00000 0.01266 0.01276 2.60467 R4 2.03593 0.00012 0.00000 -0.00047 -0.00047 2.03547 R5 2.59532 0.00424 0.00000 0.00804 0.00810 2.60342 R6 2.03240 -0.00024 0.00000 -0.00082 -0.00082 2.03158 R7 2.02808 -0.00046 0.00000 -0.00127 -0.00127 2.02681 R8 2.61025 0.00209 0.00000 0.00464 0.00449 2.61474 R9 4.20715 -0.00031 0.00000 -0.03396 -0.03403 4.17312 R10 2.03210 0.00003 0.00000 0.00005 0.00005 2.03215 R11 2.02884 -0.00017 0.00000 -0.00120 -0.00120 2.02764 R12 4.12599 -0.00028 0.00000 0.02473 0.02469 4.15068 R13 2.02593 0.00000 0.00000 0.00024 0.00024 2.02618 R14 2.03414 -0.00007 0.00000 0.00018 0.00018 2.03433 R15 2.02650 0.00020 0.00000 -0.00049 -0.00049 2.02602 R16 2.03472 -0.00005 0.00000 -0.00039 -0.00039 2.03433 A1 2.07129 0.00010 0.00000 -0.00440 -0.00468 2.06661 A2 2.12285 -0.00126 0.00000 -0.00427 -0.00431 2.11854 A3 2.07022 0.00091 0.00000 0.00214 0.00186 2.07208 A4 2.06478 0.00071 0.00000 0.00098 0.00062 2.06540 A5 2.12884 -0.00086 0.00000 -0.00872 -0.00888 2.11996 A6 2.07273 -0.00009 0.00000 0.00047 0.00015 2.07288 A7 2.00778 0.00009 0.00000 -0.00170 -0.00179 2.00599 A8 2.08311 -0.00058 0.00000 -0.00215 -0.00213 2.08099 A9 1.60744 0.00009 0.00000 -0.00262 -0.00232 1.60512 A10 2.09400 0.00025 0.00000 -0.00336 -0.00335 2.09065 A11 1.60372 -0.00055 0.00000 0.01765 0.01799 1.62171 A12 1.90456 0.00095 0.00000 0.00068 -0.00010 1.90446 A13 2.08708 -0.00046 0.00000 -0.00622 -0.00623 2.08085 A14 2.08595 -0.00019 0.00000 0.00181 0.00187 2.08781 A15 1.90283 0.00153 0.00000 0.00480 0.00406 1.90688 A16 1.99540 0.00057 0.00000 0.01003 0.01002 2.00542 A17 1.59078 -0.00066 0.00000 0.00913 0.00947 1.60025 A18 1.65530 -0.00072 0.00000 -0.02418 -0.02389 1.63141 A19 1.78974 0.00033 0.00000 0.00575 0.00552 1.79526 A20 2.10615 0.00071 0.00000 0.00175 0.00168 2.10783 A21 2.08662 -0.00064 0.00000 -0.00390 -0.00388 2.08275 A22 1.49709 -0.00062 0.00000 0.01302 0.01298 1.51007 A23 1.82383 0.00034 0.00000 -0.00543 -0.00525 1.81858 A24 1.99589 -0.00006 0.00000 -0.00365 -0.00366 1.99223 A25 1.78595 -0.00037 0.00000 0.00803 0.00784 1.79379 A26 2.09936 0.00065 0.00000 0.00743 0.00745 2.10682 A27 2.08599 -0.00016 0.00000 -0.00161 -0.00164 2.08435 A28 1.53868 -0.00116 0.00000 -0.02609 -0.02608 1.51260 A29 1.81597 0.00066 0.00000 0.00081 0.00097 1.81694 A30 1.98982 -0.00005 0.00000 0.00216 0.00206 1.99188 D1 0.00221 0.00010 0.00000 -0.00037 -0.00032 0.00189 D2 2.94515 -0.00131 0.00000 -0.04272 -0.04273 2.90242 D3 -2.92918 0.00137 0.00000 0.03539 0.03543 -2.89376 D4 0.01376 -0.00005 0.00000 -0.00696 -0.00699 0.00677 D5 1.02493 -0.00115 0.00000 -0.01552 -0.01572 1.00921 D6 -0.63555 0.00028 0.00000 0.00863 0.00858 -0.62697 D7 3.01735 -0.00067 0.00000 -0.00953 -0.00967 3.00768 D8 -1.90658 0.00021 0.00000 0.02097 0.02090 -1.88569 D9 2.71612 0.00165 0.00000 0.04512 0.04520 2.76132 D10 0.08584 0.00069 0.00000 0.02697 0.02695 0.11278 D11 -0.99266 0.00076 0.00000 -0.01280 -0.01262 -1.00528 D12 0.62242 0.00040 0.00000 0.00659 0.00663 0.62905 D13 -2.99800 0.00041 0.00000 -0.00818 -0.00806 -3.00606 D14 1.94941 -0.00058 0.00000 -0.05528 -0.05516 1.89425 D15 -2.71870 -0.00093 0.00000 -0.03589 -0.03591 -2.75461 D16 -0.05593 -0.00092 0.00000 -0.05066 -0.05061 -0.10653 D17 0.06508 -0.00032 0.00000 -0.04581 -0.04582 0.01926 D18 2.68244 -0.00034 0.00000 -0.03102 -0.03082 2.65162 D19 -1.72756 -0.00029 0.00000 -0.05736 -0.05727 -1.78483 D20 -2.59208 0.00021 0.00000 -0.02872 -0.02893 -2.62100 D21 0.02529 0.00019 0.00000 -0.01393 -0.01394 0.01135 D22 1.89847 0.00024 0.00000 -0.04027 -0.04038 1.85809 D23 1.87772 0.00013 0.00000 -0.04970 -0.04982 1.82789 D24 -1.78810 0.00011 0.00000 -0.03491 -0.03483 -1.82293 D25 0.08508 0.00016 0.00000 -0.06125 -0.06127 0.02381 D26 2.91865 0.00061 0.00000 0.05770 0.05773 2.97638 D27 0.81545 -0.00001 0.00000 0.05285 0.05282 0.86827 D28 -1.17565 0.00020 0.00000 0.05355 0.05357 -1.12209 D29 -1.35486 0.00067 0.00000 0.05685 0.05685 -1.29800 D30 2.82512 0.00006 0.00000 0.05199 0.05194 2.87706 D31 0.83402 0.00026 0.00000 0.05270 0.05269 0.88671 D32 0.78703 0.00095 0.00000 0.06100 0.06107 0.84810 D33 -1.31618 0.00034 0.00000 0.05615 0.05616 -1.26002 D34 2.97591 0.00054 0.00000 0.05686 0.05691 3.03281 D35 -0.94433 -0.00020 0.00000 0.05392 0.05388 -0.89044 D36 1.16101 0.00016 0.00000 0.05616 0.05611 1.21712 D37 -3.12718 -0.00014 0.00000 0.05167 0.05166 -3.07552 D38 -3.07275 0.00021 0.00000 0.05570 0.05564 -3.01710 D39 -0.96741 0.00057 0.00000 0.05794 0.05787 -0.90954 D40 1.02758 0.00027 0.00000 0.05345 0.05342 1.08100 D41 1.21147 -0.00025 0.00000 0.04615 0.04616 1.25764 D42 -2.96638 0.00011 0.00000 0.04839 0.04839 -2.91799 D43 -0.97138 -0.00019 0.00000 0.04390 0.04394 -0.92744 Item Value Threshold Converged? Maximum Force 0.010199 0.000015 NO RMS Force 0.001534 0.000010 NO Maximum Displacement 0.093577 0.000060 NO RMS Displacement 0.030325 0.000040 NO Predicted change in Energy=-5.621164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298410 -0.075686 0.546769 2 6 0 -0.805742 1.223510 0.529470 3 1 0 -0.913507 -0.860633 0.953890 4 1 0 -1.793001 1.392202 0.925771 5 6 0 1.529874 2.144608 1.880575 6 1 0 2.130381 2.918308 1.437244 7 1 0 0.851119 2.478757 2.640826 8 6 0 2.013398 0.848567 1.912231 9 1 0 2.988629 0.642037 1.508896 10 1 0 1.697008 0.183366 2.692417 11 6 0 0.007042 2.309763 0.289859 12 1 0 0.820521 2.243386 -0.405464 13 1 0 -0.391451 3.302818 0.407919 14 6 0 1.039849 -0.326581 0.332484 15 1 0 1.602394 0.261822 -0.365204 16 1 0 1.420445 -1.323474 0.474794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394846 0.000000 3 H 1.077141 2.129647 0.000000 4 H 2.128883 1.077122 2.418588 0.000000 5 C 3.170390 2.851142 3.982503 3.538257 0.000000 6 H 3.956764 3.509589 4.876401 4.240700 1.075064 7 H 3.497381 2.962880 4.136567 3.333675 1.072542 8 C 2.839575 3.162303 3.522293 3.969548 1.383662 9 H 3.499349 3.961646 4.218141 4.875118 2.126930 10 H 2.941532 3.467564 3.305631 4.094202 2.129201 11 C 2.418610 1.377671 3.367456 2.118125 2.208319 12 H 2.745333 2.135177 3.806525 3.054046 2.395603 13 H 3.382636 2.123661 4.231424 2.425482 2.683590 14 C 1.378333 2.418220 2.118243 3.366191 2.956938 15 H 2.135103 2.743065 3.054451 3.804350 2.931495 16 H 2.125234 3.383198 2.427156 4.231373 3.743767 6 7 8 9 10 6 H 0.000000 7 H 1.810615 0.000000 8 C 2.126765 2.130555 0.000000 9 H 2.433749 3.037064 1.075365 0.000000 10 H 3.040261 2.446837 1.072980 1.810908 0.000000 11 C 2.489054 2.503612 2.965240 3.627289 3.626271 12 H 2.359412 3.055523 2.956381 3.306023 3.822144 13 H 2.750817 2.684945 3.750946 4.440366 4.394494 14 C 3.597090 3.637854 2.196445 2.473845 2.502237 15 H 3.253384 3.809912 2.387447 2.361877 3.060091 16 H 4.407157 4.412798 2.671250 2.718787 2.695349 11 12 13 14 15 11 C 0.000000 12 H 1.072207 0.000000 13 H 1.076519 1.803570 0.000000 14 C 2.831751 2.682797 3.902159 0.000000 15 H 2.677371 2.130620 3.717633 1.072121 0.000000 16 H 3.902861 3.722534 4.968905 1.076523 1.803293 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 1.305081 0.707657 0.279419 2 6 0 1.315170 -0.687135 0.286450 3 1 0 1.849614 1.227945 1.049495 4 1 0 1.865994 -1.190549 1.063212 5 6 0 -1.535177 -0.699757 0.220349 6 1 0 -2.046450 -1.215200 -0.572546 7 1 0 -1.466322 -1.243315 1.142385 8 6 0 -1.534068 0.683811 0.236373 9 1 0 -2.059746 1.218218 -0.534654 10 1 0 -1.453664 1.203313 1.171755 11 6 0 0.432718 -1.416521 -0.479873 12 1 0 0.138223 -1.074461 -1.452444 13 1 0 0.384221 -2.484718 -0.355392 14 6 0 0.405834 1.415087 -0.489152 15 1 0 0.109432 1.055963 -1.454874 16 1 0 0.341356 2.483949 -0.378336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4406833 3.5886342 2.3298408 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 226.7618378101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.13D-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= 0.999908 -0.001785 -0.000944 0.013428 Ang= -1.56 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591179. 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(RHF) = -232.879575408 A.U. after 14 cycles NFock= 14 Conv=0.37D-09 -V/T= 2.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273989 0.001779873 -0.000321849 2 6 0.001183882 -0.001589934 -0.000495081 3 1 0.000039977 0.000131747 0.000269967 4 1 0.000112178 0.000055726 0.000311466 5 6 -0.000163895 -0.000923123 -0.000405284 6 1 0.000101326 0.000170522 0.000078389 7 1 -0.000286336 -0.000151242 0.000093503 8 6 -0.000168046 0.000667901 0.000055067 9 1 -0.000181440 -0.000115649 -0.000118482 10 1 0.000079708 0.000139406 0.000093071 11 6 -0.000348296 0.000087283 0.000335599 12 1 0.000035373 -0.000307364 0.000224386 13 1 0.000091812 0.000061832 -0.000164488 14 6 -0.000499469 0.000019819 0.000275337 15 1 -0.000213917 0.000030439 -0.000070078 16 1 -0.000056844 -0.000057234 -0.000161523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001779873 RMS 0.000464063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833089 RMS 0.000279757 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 9 10 12 16 17 20 21 22 23 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 --- -0.14289 0.00069 0.01180 0.01467 0.01498 Eigenvalues --- 0.01751 0.02021 0.02907 0.03039 0.03138 Eigenvalues --- 0.03532 0.04171 0.04338 0.05074 0.05272 Eigenvalues --- 0.05978 0.06247 0.06492 0.07166 0.07297 Eigenvalues --- 0.07706 0.08546 0.08582 0.09291 0.10928 Eigenvalues --- 0.13592 0.18307 0.18606 0.27719 0.30251 Eigenvalues --- 0.30729 0.30861 0.31029 0.31256 0.31617 Eigenvalues --- 0.40209 0.40867 0.41212 0.41271 0.43927 Eigenvalues --- 0.49371 0.50012 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R3 1 -0.57378 -0.57075 -0.25450 0.23408 0.21518 R5 D18 D20 A28 D24 1 0.19531 -0.13504 0.13360 0.09953 -0.09044 RFO step: Lambda0=8.550231893D-07 Lambda=-1.74984772D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04193046 RMS(Int)= 0.00092652 Iteration 2 RMS(Cart)= 0.00113111 RMS(Int)= 0.00027947 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00027947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63588 -0.00183 0.00000 -0.01044 -0.01029 2.62559 R2 2.03550 -0.00002 0.00000 0.00068 0.00068 2.03618 R3 2.60467 -0.00087 0.00000 -0.00831 -0.00818 2.59650 R4 2.03547 0.00002 0.00000 0.00031 0.00031 2.03578 R5 2.60342 -0.00060 0.00000 -0.00338 -0.00336 2.60006 R6 2.03158 0.00015 0.00000 0.00114 0.00114 2.03271 R7 2.02681 0.00020 0.00000 0.00202 0.00202 2.02883 R8 2.61474 -0.00085 0.00000 -0.00829 -0.00845 2.60630 R9 4.17312 -0.00050 0.00000 -0.04011 -0.04019 4.13293 R10 2.03215 -0.00010 0.00000 -0.00003 -0.00003 2.03211 R11 2.02764 -0.00004 0.00000 -0.00027 -0.00027 2.02737 R12 4.15068 -0.00012 0.00000 0.03828 0.03826 4.18893 R13 2.02618 -0.00010 0.00000 -0.00073 -0.00073 2.02545 R14 2.03433 0.00001 0.00000 -0.00028 -0.00028 2.03405 R15 2.02602 -0.00005 0.00000 -0.00010 -0.00010 2.02591 R16 2.03433 0.00001 0.00000 -0.00006 -0.00006 2.03428 A1 2.06661 -0.00021 0.00000 -0.00363 -0.00369 2.06292 A2 2.11854 0.00031 0.00000 0.00775 0.00778 2.12632 A3 2.07208 -0.00010 0.00000 -0.00421 -0.00423 2.06786 A4 2.06540 -0.00006 0.00000 0.00144 0.00139 2.06679 A5 2.11996 0.00027 0.00000 -0.00068 -0.00080 2.11916 A6 2.07288 -0.00022 0.00000 -0.00383 -0.00380 2.06908 A7 2.00599 0.00004 0.00000 -0.00257 -0.00266 2.00333 A8 2.08099 0.00004 0.00000 0.00584 0.00592 2.08691 A9 1.60512 -0.00005 0.00000 -0.00570 -0.00520 1.59992 A10 2.09065 -0.00009 0.00000 -0.00926 -0.00917 2.08148 A11 1.62171 -0.00001 0.00000 0.01547 0.01610 1.63780 A12 1.90446 0.00008 0.00000 0.00254 0.00121 1.90567 A13 2.08085 0.00013 0.00000 0.00387 0.00386 2.08471 A14 2.08781 -0.00010 0.00000 0.00164 0.00172 2.08953 A15 1.90688 -0.00014 0.00000 0.00102 -0.00028 1.90660 A16 2.00542 -0.00001 0.00000 0.00095 0.00092 2.00634 A17 1.60025 -0.00002 0.00000 0.01118 0.01172 1.61198 A18 1.63141 0.00011 0.00000 -0.02560 -0.02514 1.60627 A19 1.79526 -0.00037 0.00000 -0.01159 -0.01211 1.78315 A20 2.10783 -0.00015 0.00000 -0.00887 -0.00883 2.09900 A21 2.08275 0.00021 0.00000 0.00792 0.00799 2.09073 A22 1.51007 0.00013 0.00000 0.01214 0.01208 1.52215 A23 1.81858 0.00006 0.00000 -0.00119 -0.00074 1.81784 A24 1.99223 0.00002 0.00000 0.00113 0.00110 1.99333 A25 1.79379 -0.00037 0.00000 -0.00708 -0.00764 1.78614 A26 2.10682 -0.00016 0.00000 -0.00229 -0.00223 2.10458 A27 2.08435 0.00012 0.00000 0.00176 0.00179 2.08614 A28 1.51260 0.00036 0.00000 -0.00308 -0.00309 1.50951 A29 1.81694 0.00010 0.00000 0.00650 0.00691 1.82385 A30 1.99188 0.00001 0.00000 0.00229 0.00227 1.99415 D1 0.00189 0.00000 0.00000 -0.00357 -0.00353 -0.00164 D2 2.90242 -0.00009 0.00000 -0.01869 -0.01887 2.88355 D3 -2.89376 -0.00002 0.00000 -0.00253 -0.00227 -2.89603 D4 0.00677 -0.00011 0.00000 -0.01765 -0.01761 -0.01083 D5 1.00921 0.00022 0.00000 -0.00738 -0.00779 1.00142 D6 -0.62697 0.00006 0.00000 0.00123 0.00111 -0.62586 D7 3.00768 0.00015 0.00000 -0.00345 -0.00375 3.00393 D8 -1.88569 0.00022 0.00000 -0.00642 -0.00660 -1.89229 D9 2.76132 0.00006 0.00000 0.00219 0.00230 2.76362 D10 0.11278 0.00014 0.00000 -0.00249 -0.00256 0.11022 D11 -1.00528 -0.00011 0.00000 -0.01721 -0.01677 -1.02205 D12 0.62905 -0.00023 0.00000 -0.01216 -0.01204 0.61701 D13 -3.00606 -0.00003 0.00000 -0.01138 -0.01108 -3.01714 D14 1.89425 -0.00018 0.00000 -0.03169 -0.03143 1.86281 D15 -2.75461 -0.00030 0.00000 -0.02664 -0.02670 -2.78131 D16 -0.10653 -0.00010 0.00000 -0.02585 -0.02574 -0.13228 D17 0.01926 -0.00013 0.00000 -0.06468 -0.06468 -0.04542 D18 2.65162 -0.00007 0.00000 -0.05040 -0.05008 2.60154 D19 -1.78483 -0.00007 0.00000 -0.08119 -0.08107 -1.86590 D20 -2.62100 -0.00012 0.00000 -0.05075 -0.05108 -2.67209 D21 0.01135 -0.00007 0.00000 -0.03646 -0.03648 -0.02513 D22 1.85809 -0.00007 0.00000 -0.06726 -0.06748 1.79062 D23 1.82789 -0.00011 0.00000 -0.06725 -0.06745 1.76044 D24 -1.82293 -0.00006 0.00000 -0.05296 -0.05285 -1.87579 D25 0.02381 -0.00006 0.00000 -0.08376 -0.08385 -0.06004 D26 2.97638 -0.00004 0.00000 0.08204 0.08201 3.05839 D27 0.86827 0.00010 0.00000 0.08913 0.08916 0.95743 D28 -1.12209 0.00005 0.00000 0.08498 0.08502 -1.03707 D29 -1.29800 0.00000 0.00000 0.08001 0.07993 -1.21807 D30 2.87706 0.00014 0.00000 0.08710 0.08708 2.96415 D31 0.88671 0.00009 0.00000 0.08295 0.08294 0.96965 D32 0.84810 -0.00008 0.00000 0.07749 0.07748 0.92558 D33 -1.26002 0.00006 0.00000 0.08457 0.08464 -1.17538 D34 3.03281 0.00001 0.00000 0.08043 0.08049 3.11331 D35 -0.89044 0.00012 0.00000 0.07490 0.07474 -0.81570 D36 1.21712 0.00001 0.00000 0.07137 0.07128 1.28840 D37 -3.07552 0.00011 0.00000 0.07328 0.07318 -3.00234 D38 -3.01710 0.00002 0.00000 0.06564 0.06552 -2.95159 D39 -0.90954 -0.00009 0.00000 0.06210 0.06205 -0.84748 D40 1.08100 0.00001 0.00000 0.06401 0.06395 1.14496 D41 1.25764 0.00002 0.00000 0.06534 0.06532 1.32295 D42 -2.91799 -0.00009 0.00000 0.06180 0.06186 -2.85613 D43 -0.92744 0.00001 0.00000 0.06371 0.06376 -0.86369 Item Value Threshold Converged? Maximum Force 0.001833 0.000015 NO RMS Force 0.000280 0.000010 NO Maximum Displacement 0.130359 0.000060 NO RMS Displacement 0.041953 0.000040 NO Predicted change in Energy=-1.001297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301757 -0.066163 0.556239 2 6 0 -0.793248 1.233024 0.524827 3 1 0 -0.923374 -0.835462 0.983764 4 1 0 -1.775124 1.419584 0.926903 5 6 0 1.496715 2.138759 1.896103 6 1 0 2.071961 2.957812 1.502017 7 1 0 0.792566 2.409774 2.659884 8 6 0 2.031699 0.867558 1.892810 9 1 0 3.001250 0.703186 1.457695 10 1 0 1.757788 0.173207 2.663415 11 6 0 0.032125 2.306412 0.280534 12 1 0 0.852702 2.212385 -0.402559 13 1 0 -0.350795 3.307897 0.375272 14 6 0 1.025192 -0.344508 0.333468 15 1 0 1.589559 0.223765 -0.379190 16 1 0 1.391285 -1.344458 0.491296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389402 0.000000 3 H 1.077500 2.122779 0.000000 4 H 2.125005 1.077288 2.411212 0.000000 5 C 3.145063 2.818632 3.941470 3.487333 0.000000 6 H 3.958972 3.484138 4.861023 4.182937 1.075666 7 H 3.428285 2.908267 4.035516 3.252189 1.073609 8 C 2.846625 3.159948 3.529744 3.966057 1.379192 9 H 3.509184 3.943246 4.242018 4.858880 2.125252 10 H 2.956217 3.493502 3.320733 4.129213 2.126105 11 C 2.411763 1.375892 3.358404 2.114333 2.187051 12 H 2.728342 2.127990 3.790212 3.049831 2.388309 13 H 3.379266 2.126789 4.226764 2.428732 2.663288 14 C 1.374007 2.414943 2.112067 3.362432 2.971662 15 H 2.129826 2.741097 3.048677 3.802229 2.975362 16 H 2.122415 3.378865 2.420588 4.225616 3.757314 6 7 8 9 10 6 H 0.000000 7 H 1.810484 0.000000 8 C 2.126852 2.121858 0.000000 9 H 2.439032 3.039077 1.075348 0.000000 10 H 3.033410 2.435960 1.072838 1.811308 0.000000 11 C 2.465213 2.500053 2.944152 3.573758 3.634088 12 H 2.381105 3.069387 2.909864 3.217838 3.791784 13 H 2.694784 2.708016 3.732888 4.380909 4.416787 14 C 3.656029 3.612810 2.216689 2.503269 2.496674 15 H 3.353604 3.827506 2.402487 2.365769 3.047672 16 H 4.471510 4.376700 2.695810 2.778266 2.675021 11 12 13 14 15 11 C 0.000000 12 H 1.071823 0.000000 13 H 1.076372 1.803767 0.000000 14 C 2.831317 2.666306 3.903223 0.000000 15 H 2.682955 2.120875 3.721029 1.072066 0.000000 16 H 3.901357 3.706775 4.969177 1.076492 1.804545 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 1.321358 0.656548 0.292799 2 6 0 1.281593 -0.732202 0.277623 3 1 0 1.870142 1.141558 1.083120 4 1 0 1.801203 -1.268493 1.054119 5 6 0 -1.535870 -0.657060 0.246911 6 1 0 -2.081370 -1.204826 -0.501046 7 1 0 -1.446027 -1.155443 1.193579 8 6 0 -1.523231 0.721496 0.206956 9 1 0 -2.024282 1.231682 -0.596182 10 1 0 -1.447522 1.279411 1.120182 11 6 0 0.374839 -1.415326 -0.499693 12 1 0 0.091234 -1.033786 -1.460317 13 1 0 0.288483 -2.484149 -0.406222 14 6 0 0.469317 1.414296 -0.473843 15 1 0 0.176667 1.085348 -1.451326 16 1 0 0.443433 2.482176 -0.340429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4448474 3.6107469 2.3436071 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 227.1989170975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-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= 0.999869 -0.002107 0.000889 0.016010 Ang= -1.85 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591207. 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(RHF) = -232.879462079 A.U. after 14 cycles NFock= 14 Conv=0.53D-09 -V/T= 2.0005 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 -0.001793578 -0.004057052 0.000937301 2 6 -0.002522668 0.003080989 0.000336076 3 1 -0.000110938 0.000099233 -0.000001293 4 1 -0.000156588 -0.000341329 -0.000244009 5 6 -0.000692295 0.003162765 0.001213887 6 1 -0.000257175 -0.000467694 -0.000572392 7 1 0.000455429 0.000340530 -0.000230882 8 6 0.001403268 -0.003211684 0.000391344 9 1 0.000064048 0.000029176 0.000132989 10 1 -0.000024554 -0.000001834 -0.000174197 11 6 0.000890831 0.000348242 -0.000916881 12 1 0.000287610 0.000665531 -0.000237492 13 1 -0.000242137 -0.000107887 0.000185863 14 6 0.002142404 0.000144750 -0.001118987 15 1 0.000463284 0.000151847 0.000284198 16 1 0.000093058 0.000164417 0.000014475 ------------------------------------------------------------------- Cartesian Forces: Max 0.004057052 RMS 0.001214862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003670344 RMS 0.000685884 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 9 10 12 13 16 17 21 22 23 26 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 --- -0.14201 0.00172 0.01163 0.01450 0.01607 Eigenvalues --- 0.01809 0.02031 0.02952 0.03039 0.03145 Eigenvalues --- 0.03529 0.04186 0.04352 0.05019 0.05251 Eigenvalues --- 0.05996 0.06222 0.06535 0.07188 0.07288 Eigenvalues --- 0.07814 0.08561 0.08614 0.09428 0.11035 Eigenvalues --- 0.13610 0.18305 0.18606 0.28172 0.30251 Eigenvalues --- 0.30736 0.30863 0.31032 0.31265 0.31620 Eigenvalues --- 0.40469 0.40867 0.41214 0.41282 0.44053 Eigenvalues --- 0.49773 0.50493 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R3 1 0.58029 0.56915 0.25628 -0.22682 -0.21471 R5 D18 D20 A28 A22 1 -0.19084 0.13546 -0.13287 -0.09977 -0.09056 RFO step: Lambda0=1.747430654D-08 Lambda=-2.73353880D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02574462 RMS(Int)= 0.00035396 Iteration 2 RMS(Cart)= 0.00042644 RMS(Int)= 0.00010467 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62559 0.00367 0.00000 0.00691 0.00698 2.63257 R2 2.03618 -0.00001 0.00000 -0.00058 -0.00058 2.03560 R3 2.59650 0.00285 0.00000 0.00666 0.00671 2.60321 R4 2.03578 -0.00001 0.00000 -0.00018 -0.00018 2.03560 R5 2.60006 0.00168 0.00000 0.00262 0.00264 2.60270 R6 2.03271 -0.00028 0.00000 -0.00091 -0.00091 2.03181 R7 2.02883 -0.00038 0.00000 -0.00148 -0.00148 2.02735 R8 2.60630 0.00337 0.00000 0.00751 0.00745 2.61375 R9 4.13293 0.00089 0.00000 0.02913 0.02910 4.16202 R10 2.03211 0.00000 0.00000 -0.00030 -0.00030 2.03182 R11 2.02737 -0.00012 0.00000 -0.00010 -0.00010 2.02727 R12 4.18893 0.00024 0.00000 -0.02530 -0.02531 4.16363 R13 2.02545 0.00031 0.00000 0.00046 0.00046 2.02591 R14 2.03405 0.00000 0.00000 0.00017 0.00017 2.03422 R15 2.02591 0.00014 0.00000 0.00002 0.00002 2.02593 R16 2.03428 -0.00012 0.00000 -0.00004 -0.00004 2.03423 A1 2.06292 0.00025 0.00000 0.00141 0.00139 2.06431 A2 2.12632 -0.00079 0.00000 -0.00614 -0.00612 2.12019 A3 2.06786 0.00052 0.00000 0.00416 0.00415 2.07201 A4 2.06679 -0.00019 0.00000 -0.00245 -0.00247 2.06432 A5 2.11916 -0.00035 0.00000 0.00080 0.00077 2.11993 A6 2.06908 0.00055 0.00000 0.00314 0.00315 2.07223 A7 2.00333 -0.00001 0.00000 0.00283 0.00278 2.00611 A8 2.08691 -0.00013 0.00000 -0.00394 -0.00391 2.08299 A9 1.59992 -0.00025 0.00000 -0.00060 -0.00042 1.59950 A10 2.08148 0.00021 0.00000 0.00595 0.00599 2.08747 A11 1.63780 -0.00004 0.00000 -0.00970 -0.00946 1.62834 A12 1.90567 0.00011 0.00000 0.00046 -0.00005 1.90563 A13 2.08471 -0.00013 0.00000 -0.00245 -0.00247 2.08224 A14 2.08953 0.00018 0.00000 -0.00166 -0.00165 2.08788 A15 1.90660 -0.00016 0.00000 -0.00032 -0.00081 1.90579 A16 2.00634 -0.00003 0.00000 0.00009 0.00010 2.00644 A17 1.61198 0.00001 0.00000 -0.00944 -0.00923 1.60275 A18 1.60627 0.00013 0.00000 0.01860 0.01877 1.62504 A19 1.78315 0.00054 0.00000 0.00641 0.00623 1.78938 A20 2.09900 0.00041 0.00000 0.00589 0.00591 2.10491 A21 2.09073 -0.00040 0.00000 -0.00490 -0.00488 2.08585 A22 1.52215 -0.00035 0.00000 -0.00900 -0.00902 1.51313 A23 1.81784 -0.00002 0.00000 0.00186 0.00202 1.81986 A24 1.99333 -0.00008 0.00000 -0.00058 -0.00059 1.99275 A25 1.78614 0.00072 0.00000 0.00522 0.00500 1.79115 A26 2.10458 0.00036 0.00000 0.00129 0.00130 2.10589 A27 2.08614 -0.00026 0.00000 -0.00091 -0.00089 2.08525 A28 1.50951 -0.00060 0.00000 0.00300 0.00300 1.51252 A29 1.82385 -0.00029 0.00000 -0.00566 -0.00551 1.81834 A30 1.99415 -0.00003 0.00000 -0.00160 -0.00161 1.99254 D1 -0.00164 -0.00001 0.00000 -0.00053 -0.00051 -0.00215 D2 2.88355 0.00010 0.00000 0.00657 0.00651 2.89006 D3 -2.89603 0.00000 0.00000 0.00146 0.00156 -2.89447 D4 -0.01083 0.00012 0.00000 0.00855 0.00858 -0.00226 D5 1.00142 -0.00008 0.00000 0.00907 0.00893 1.01035 D6 -0.62586 0.00011 0.00000 0.00203 0.00199 -0.62387 D7 3.00393 -0.00005 0.00000 0.00530 0.00519 3.00912 D8 -1.89229 -0.00002 0.00000 0.01145 0.01139 -1.88090 D9 2.76362 0.00017 0.00000 0.00440 0.00445 2.76806 D10 0.11022 0.00001 0.00000 0.00767 0.00765 0.11787 D11 -1.02205 0.00021 0.00000 0.01116 0.01132 -1.01073 D12 0.61701 0.00022 0.00000 0.00584 0.00588 0.62289 D13 -3.01714 0.00005 0.00000 0.00660 0.00671 -3.01044 D14 1.86281 0.00021 0.00000 0.01747 0.01757 1.88038 D15 -2.78131 0.00023 0.00000 0.01215 0.01213 -2.76918 D16 -0.13228 0.00005 0.00000 0.01291 0.01295 -0.11932 D17 -0.04542 0.00022 0.00000 0.04030 0.04031 -0.00511 D18 2.60154 0.00026 0.00000 0.03127 0.03140 2.63294 D19 -1.86590 0.00039 0.00000 0.05359 0.05363 -1.81227 D20 -2.67209 0.00006 0.00000 0.02911 0.02899 -2.64310 D21 -0.02513 0.00009 0.00000 0.02008 0.02008 -0.00505 D22 1.79062 0.00023 0.00000 0.04240 0.04231 1.83293 D23 1.76044 -0.00008 0.00000 0.03791 0.03782 1.79826 D24 -1.87579 -0.00005 0.00000 0.02888 0.02892 -1.84687 D25 -0.06004 0.00009 0.00000 0.05119 0.05115 -0.00890 D26 3.05839 0.00004 0.00000 -0.05108 -0.05110 3.00729 D27 0.95743 -0.00034 0.00000 -0.05558 -0.05557 0.90186 D28 -1.03707 -0.00017 0.00000 -0.05280 -0.05279 -1.08986 D29 -1.21807 0.00001 0.00000 -0.04891 -0.04893 -1.26700 D30 2.96415 -0.00037 0.00000 -0.05340 -0.05340 2.91075 D31 0.96965 -0.00020 0.00000 -0.05062 -0.05061 0.91903 D32 0.92558 0.00026 0.00000 -0.04665 -0.04665 0.87893 D33 -1.17538 -0.00012 0.00000 -0.05114 -0.05112 -1.22650 D34 3.11331 0.00005 0.00000 -0.04836 -0.04834 3.06497 D35 -0.81570 -0.00035 0.00000 -0.04747 -0.04752 -0.86323 D36 1.28840 -0.00007 0.00000 -0.04518 -0.04521 1.24319 D37 -3.00234 -0.00027 0.00000 -0.04635 -0.04638 -3.04872 D38 -2.95159 -0.00016 0.00000 -0.04055 -0.04060 -2.99219 D39 -0.84748 0.00012 0.00000 -0.03827 -0.03829 -0.88578 D40 1.14496 -0.00008 0.00000 -0.03943 -0.03946 1.10549 D41 1.32295 -0.00014 0.00000 -0.04125 -0.04124 1.28171 D42 -2.85613 0.00014 0.00000 -0.03896 -0.03893 -2.89506 D43 -0.86369 -0.00005 0.00000 -0.04013 -0.04010 -0.90379 Item Value Threshold Converged? Maximum Force 0.003670 0.000015 NO RMS Force 0.000686 0.000010 NO Maximum Displacement 0.078608 0.000060 NO RMS Displacement 0.025726 0.000040 NO Predicted change in Energy=-1.444308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300118 -0.071923 0.550968 2 6 0 -0.801496 1.227582 0.526139 3 1 0 -0.916928 -0.848927 0.970670 4 1 0 -1.786430 1.402260 0.925812 5 6 0 1.516558 2.141422 1.888046 6 1 0 2.106534 2.932476 1.461212 7 1 0 0.827585 2.451372 2.649758 8 6 0 2.020810 0.853605 1.905843 9 1 0 2.993090 0.663347 1.488101 10 1 0 1.722131 0.177825 2.683648 11 6 0 0.016266 2.309126 0.284370 12 1 0 0.834323 2.231667 -0.404189 13 1 0 -0.376714 3.305517 0.391794 14 6 0 1.034830 -0.332180 0.332223 15 1 0 1.597136 0.249638 -0.371088 16 1 0 1.410967 -1.330035 0.479169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393094 0.000000 3 H 1.077191 2.126693 0.000000 4 H 2.126698 1.077193 2.413687 0.000000 5 C 3.160220 2.839590 3.963032 3.518805 0.000000 6 H 3.955620 3.498237 4.866308 4.217035 1.075186 7 H 3.470397 2.943013 4.093243 3.302378 1.072827 8 C 2.842357 3.163677 3.521855 3.969453 1.383134 9 H 3.502008 3.955075 4.224091 4.868878 2.127160 10 H 2.949608 3.482173 3.309553 4.110867 2.128605 11 C 2.416727 1.377289 3.363801 2.117444 2.202448 12 H 2.739672 2.132978 3.800944 3.053713 2.393310 13 H 3.382056 2.125159 4.229223 2.427933 2.679247 14 C 1.377559 2.417138 2.117546 3.364541 2.961647 15 H 2.133813 2.741318 3.054124 3.802499 2.947716 16 H 2.125045 3.382101 2.427372 4.229453 3.747947 6 7 8 9 10 6 H 0.000000 7 H 1.811025 0.000000 8 C 2.127616 2.128393 0.000000 9 H 2.436319 3.039062 1.075191 0.000000 10 H 3.038127 2.443436 1.072786 1.811188 0.000000 11 C 2.478455 2.504702 2.960728 3.608190 3.634413 12 H 2.364186 3.061847 2.939907 3.271187 3.813293 13 H 2.729347 2.697833 3.748645 4.420241 4.409105 14 C 3.616786 3.627958 2.203297 2.482319 2.502336 15 H 3.288529 3.816458 2.393468 2.361446 3.058135 16 H 4.429133 4.398958 2.678729 2.737632 2.688901 11 12 13 14 15 11 C 0.000000 12 H 1.072067 0.000000 13 H 1.076461 1.803705 0.000000 14 C 2.831300 2.675035 3.902415 0.000000 15 H 2.677734 2.124009 3.717051 1.072075 0.000000 16 H 3.902132 3.714642 4.969083 1.076470 1.803598 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 1.305874 0.698028 0.285900 2 6 0 1.308527 -0.695061 0.283373 3 1 0 1.844109 1.207931 1.067335 4 1 0 1.850384 -1.205742 1.061795 5 6 0 -1.530588 -0.694277 0.231486 6 1 0 -2.048095 -1.227038 -0.545930 7 1 0 -1.450396 -1.219331 1.163605 8 6 0 -1.535808 0.688831 0.224627 9 1 0 -2.053517 1.209229 -0.560993 10 1 0 -1.464331 1.224036 1.151620 11 6 0 0.422599 -1.414231 -0.487891 12 1 0 0.127688 -1.058633 -1.455314 13 1 0 0.368872 -2.483513 -0.376009 14 6 0 0.418912 1.417064 -0.484785 15 1 0 0.127537 1.065376 -1.454714 16 1 0 0.360657 2.485556 -0.367649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4393022 3.5953121 2.3346848 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 226.8764791562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.13D-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= 0.999906 0.001573 -0.000337 -0.013644 Ang= 1.57 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591165. 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(RHF) = -232.879603183 A.U. after 14 cycles NFock= 14 Conv=0.44D-09 -V/T= 2.0006 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 0.000485515 -0.000056417 -0.000080847 2 6 0.000111827 0.000098487 0.000072988 3 1 0.000037157 -0.000080544 -0.000066463 4 1 -0.000000703 0.000093226 -0.000004325 5 6 0.000286768 -0.000452562 -0.000020187 6 1 0.000017918 0.000003651 -0.000021427 7 1 -0.000014838 0.000050320 0.000020949 8 6 -0.000259316 0.000595282 -0.000006640 9 1 0.000056556 -0.000029849 0.000046449 10 1 -0.000039792 -0.000068719 -0.000011349 11 6 -0.000179085 -0.000232203 -0.000073543 12 1 0.000025258 0.000052801 0.000013511 13 1 0.000001256 -0.000002433 0.000044389 14 6 -0.000490830 -0.000026817 0.000087394 15 1 -0.000040917 0.000048297 0.000008717 16 1 0.000003227 0.000007479 -0.000009613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595282 RMS 0.000168958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512207 RMS 0.000084644 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 9 10 12 16 17 21 22 23 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 --- -0.14900 0.00126 0.01155 0.01493 0.01594 Eigenvalues --- 0.01760 0.02098 0.02951 0.03024 0.03271 Eigenvalues --- 0.03526 0.04134 0.04271 0.05075 0.05265 Eigenvalues --- 0.05995 0.06217 0.06497 0.07223 0.07282 Eigenvalues --- 0.07637 0.08258 0.08591 0.09374 0.10988 Eigenvalues --- 0.13632 0.17685 0.18601 0.28843 0.30251 Eigenvalues --- 0.30749 0.30864 0.31026 0.31273 0.31641 Eigenvalues --- 0.40612 0.40867 0.41212 0.41286 0.44051 Eigenvalues --- 0.49472 0.50886 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R3 1 -0.58328 -0.56185 -0.25348 0.22887 0.22182 R5 D18 D20 A22 A28 1 0.19660 -0.13429 0.12355 0.10569 0.09894 RFO step: Lambda0=7.179378419D-07 Lambda=-1.05583966D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00865712 RMS(Int)= 0.00004015 Iteration 2 RMS(Cart)= 0.00004989 RMS(Int)= 0.00001285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63257 0.00004 0.00000 -0.00126 -0.00126 2.63131 R2 2.03560 0.00001 0.00000 0.00014 0.00014 2.03573 R3 2.60321 -0.00051 0.00000 -0.00143 -0.00143 2.60178 R4 2.03560 0.00001 0.00000 0.00016 0.00016 2.03576 R5 2.60270 -0.00020 0.00000 -0.00062 -0.00061 2.60209 R6 2.03181 0.00002 0.00000 0.00030 0.00030 2.03211 R7 2.02735 0.00004 0.00000 0.00024 0.00024 2.02759 R8 2.61375 -0.00050 0.00000 -0.00238 -0.00238 2.61136 R9 4.16202 0.00001 0.00000 0.00016 0.00015 4.16218 R10 2.03182 0.00004 0.00000 0.00026 0.00026 2.03208 R11 2.02727 0.00005 0.00000 0.00040 0.00040 2.02767 R12 4.16363 0.00006 0.00000 -0.00533 -0.00533 4.15830 R13 2.02591 0.00001 0.00000 -0.00003 -0.00003 2.02588 R14 2.03422 0.00000 0.00000 0.00000 0.00000 2.03422 R15 2.02593 0.00000 0.00000 0.00005 0.00005 2.02597 R16 2.03423 -0.00001 0.00000 0.00002 0.00002 2.03426 A1 2.06431 0.00009 0.00000 0.00132 0.00132 2.06564 A2 2.12019 -0.00001 0.00000 -0.00015 -0.00015 2.12004 A3 2.07201 -0.00008 0.00000 -0.00139 -0.00139 2.07062 A4 2.06432 0.00011 0.00000 0.00178 0.00178 2.06610 A5 2.11993 -0.00004 0.00000 0.00040 0.00039 2.12033 A6 2.07223 -0.00007 0.00000 -0.00225 -0.00225 2.06999 A7 2.00611 -0.00001 0.00000 -0.00026 -0.00026 2.00584 A8 2.08299 0.00000 0.00000 -0.00067 -0.00067 2.08232 A9 1.59950 0.00002 0.00000 0.00442 0.00445 1.60395 A10 2.08747 0.00001 0.00000 0.00073 0.00074 2.08821 A11 1.62834 0.00000 0.00000 -0.00411 -0.00409 1.62425 A12 1.90563 -0.00004 0.00000 0.00011 0.00005 1.90568 A13 2.08224 -0.00003 0.00000 0.00059 0.00059 2.08283 A14 2.08788 0.00005 0.00000 -0.00047 -0.00046 2.08742 A15 1.90579 0.00005 0.00000 0.00059 0.00053 1.90632 A16 2.00644 -0.00002 0.00000 -0.00116 -0.00116 2.00528 A17 1.60275 0.00001 0.00000 -0.00212 -0.00209 1.60065 A18 1.62504 -0.00007 0.00000 0.00350 0.00352 1.62856 A19 1.78938 0.00000 0.00000 0.00146 0.00143 1.79081 A20 2.10491 0.00002 0.00000 0.00129 0.00129 2.10620 A21 2.08585 0.00000 0.00000 -0.00075 -0.00075 2.08510 A22 1.51313 -0.00001 0.00000 -0.00149 -0.00149 1.51164 A23 1.81986 -0.00003 0.00000 -0.00046 -0.00044 1.81942 A24 1.99275 -0.00001 0.00000 -0.00030 -0.00030 1.99245 A25 1.79115 0.00002 0.00000 -0.00225 -0.00227 1.78888 A26 2.10589 0.00000 0.00000 -0.00076 -0.00076 2.10513 A27 2.08525 -0.00002 0.00000 0.00060 0.00061 2.08586 A28 1.51252 -0.00004 0.00000 0.00135 0.00135 1.51386 A29 1.81834 0.00002 0.00000 0.00173 0.00175 1.82009 A30 1.99254 0.00002 0.00000 -0.00020 -0.00021 1.99233 D1 -0.00215 0.00002 0.00000 0.00314 0.00314 0.00099 D2 2.89006 0.00002 0.00000 0.00248 0.00247 2.89253 D3 -2.89447 0.00002 0.00000 0.00433 0.00434 -2.89012 D4 -0.00226 0.00003 0.00000 0.00367 0.00367 0.00142 D5 1.01035 -0.00004 0.00000 0.00104 0.00102 1.01137 D6 -0.62387 0.00000 0.00000 0.00099 0.00099 -0.62288 D7 3.00912 0.00000 0.00000 0.00189 0.00188 3.01100 D8 -1.88090 -0.00005 0.00000 0.00186 0.00185 -1.87905 D9 2.76806 -0.00002 0.00000 0.00182 0.00182 2.76988 D10 0.11787 -0.00002 0.00000 0.00271 0.00271 0.12058 D11 -1.01073 -0.00003 0.00000 0.00121 0.00123 -1.00950 D12 0.62289 -0.00003 0.00000 0.00065 0.00066 0.62355 D13 -3.01044 0.00000 0.00000 0.00111 0.00113 -3.00931 D14 1.88038 0.00000 0.00000 0.00110 0.00111 1.88150 D15 -2.76918 0.00000 0.00000 0.00055 0.00054 -2.76863 D16 -0.11932 0.00003 0.00000 0.00101 0.00101 -0.11831 D17 -0.00511 0.00002 0.00000 0.01087 0.01087 0.00576 D18 2.63294 0.00002 0.00000 0.00826 0.00828 2.64122 D19 -1.81227 -0.00001 0.00000 0.01284 0.01285 -1.79942 D20 -2.64310 0.00001 0.00000 0.01140 0.01139 -2.63171 D21 -0.00505 0.00001 0.00000 0.00879 0.00879 0.00374 D22 1.83293 -0.00002 0.00000 0.01336 0.01336 1.84628 D23 1.79826 0.00003 0.00000 0.01614 0.01613 1.81439 D24 -1.84687 0.00002 0.00000 0.01352 0.01353 -1.83334 D25 -0.00890 0.00000 0.00000 0.01810 0.01810 0.00921 D26 3.00729 0.00000 0.00000 -0.01495 -0.01494 2.99234 D27 0.90186 -0.00002 0.00000 -0.01603 -0.01603 0.88583 D28 -1.08986 -0.00001 0.00000 -0.01532 -0.01532 -1.10518 D29 -1.26700 -0.00001 0.00000 -0.01511 -0.01512 -1.28212 D30 2.91075 -0.00003 0.00000 -0.01620 -0.01620 2.89455 D31 0.91903 -0.00002 0.00000 -0.01549 -0.01549 0.90355 D32 0.87893 -0.00001 0.00000 -0.01614 -0.01613 0.86280 D33 -1.22650 -0.00003 0.00000 -0.01722 -0.01722 -1.24372 D34 3.06497 -0.00002 0.00000 -0.01651 -0.01651 3.04846 D35 -0.86323 -0.00004 0.00000 -0.01605 -0.01605 -0.87927 D36 1.24319 -0.00005 0.00000 -0.01667 -0.01667 1.22652 D37 -3.04872 -0.00004 0.00000 -0.01646 -0.01646 -3.06518 D38 -2.99219 -0.00003 0.00000 -0.01592 -0.01592 -3.00812 D39 -0.88578 -0.00004 0.00000 -0.01655 -0.01655 -0.90233 D40 1.10549 -0.00003 0.00000 -0.01634 -0.01634 1.08916 D41 1.28171 -0.00001 0.00000 -0.01481 -0.01481 1.26690 D42 -2.89506 -0.00002 0.00000 -0.01544 -0.01544 -2.91049 D43 -0.90379 0.00000 0.00000 -0.01522 -0.01522 -0.91901 Item Value Threshold Converged? Maximum Force 0.000512 0.000015 NO RMS Force 0.000085 0.000010 NO Maximum Displacement 0.033282 0.000060 NO RMS Displacement 0.008659 0.000040 NO Predicted change in Energy=-4.948206D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297394 -0.073091 0.549200 2 6 0 -0.801377 1.224767 0.528575 3 1 0 -0.911225 -0.853677 0.966805 4 1 0 -1.785136 1.398496 0.931765 5 6 0 1.521323 2.142412 1.882810 6 1 0 2.118066 2.925031 1.449484 7 1 0 0.836126 2.464483 2.643078 8 6 0 2.014260 0.851719 1.909204 9 1 0 2.988712 0.651451 1.500948 10 1 0 1.704519 0.181911 2.688141 11 6 0 0.012724 2.308629 0.286677 12 1 0 0.828812 2.236198 -0.404734 13 1 0 -0.382855 3.303493 0.398648 14 6 0 1.037512 -0.329325 0.330217 15 1 0 1.598290 0.257245 -0.370398 16 1 0 1.416188 -1.326972 0.472058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392430 0.000000 3 H 1.077264 2.126980 0.000000 4 H 2.127275 1.077277 2.416036 0.000000 5 C 3.161440 2.840944 3.966473 3.520024 0.000000 6 H 3.953947 3.501731 4.867055 4.222953 1.075345 7 H 3.479723 2.947785 4.107714 3.306952 1.072956 8 C 2.837011 3.158024 3.514962 3.961031 1.381873 9 H 3.497038 3.954614 4.214288 4.865354 2.126503 10 H 2.940706 3.468543 3.298114 4.091776 2.127365 11 C 2.416130 1.376965 3.363991 2.115841 2.202530 12 H 2.740646 2.133442 3.802128 3.052982 2.391908 13 H 3.381019 2.124416 4.228953 2.424793 2.678944 14 C 1.376802 2.415794 2.116073 3.363713 2.958733 15 H 2.132698 2.739097 3.052855 3.800744 2.938830 16 H 2.124742 3.381148 2.426032 4.229418 3.746719 6 7 8 9 10 6 H 0.000000 7 H 1.811117 0.000000 8 C 2.126203 2.127811 0.000000 9 H 2.435127 3.037298 1.075331 0.000000 10 H 3.038092 2.442596 1.072998 1.810814 0.000000 11 C 2.482849 2.500981 2.959954 3.616241 3.626587 12 H 2.361100 3.056358 2.945569 3.287585 3.814817 13 H 2.738996 2.688367 3.746884 4.428979 4.398089 14 C 3.607103 3.632527 2.200478 2.477844 2.503211 15 H 3.270966 3.812327 2.392283 2.364446 3.061310 16 H 4.418996 4.407373 2.677644 2.728663 2.696458 11 12 13 14 15 11 C 0.000000 12 H 1.072052 0.000000 13 H 1.076464 1.803518 0.000000 14 C 2.830352 2.676867 3.901217 0.000000 15 H 2.674686 2.123566 3.714296 1.072100 0.000000 16 H 3.901496 3.716175 4.968214 1.076482 1.803507 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 1.306694 0.696258 0.283366 2 6 0 1.306190 -0.696169 0.285613 3 1 0 1.846163 1.208903 1.062253 4 1 0 1.844391 -1.207129 1.066500 5 6 0 -1.534092 -0.689810 0.224595 6 1 0 -2.052638 -1.210785 -0.560300 7 1 0 -1.461417 -1.225281 1.151538 8 6 0 -1.529837 0.692040 0.231331 9 1 0 -2.049483 1.224293 -0.545207 10 1 0 -1.450382 1.217260 1.163616 11 6 0 0.420533 -1.416263 -0.484523 12 1 0 0.127841 -1.065072 -1.454208 13 1 0 0.364309 -2.484869 -0.367500 14 6 0 0.420416 1.414086 -0.487879 15 1 0 0.126362 1.058493 -1.455600 16 1 0 0.365432 2.483337 -0.376109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423542 3.5997981 2.3372170 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 226.9715631969 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-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= 0.999999 0.000114 -0.000039 0.001198 Ang= 0.14 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591165. 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(RHF) = -232.879601492 A.U. after 12 cycles NFock= 12 Conv=0.72D-09 -V/T= 2.0006 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 -0.000232177 -0.000603721 0.000234792 2 6 -0.000370995 0.000574354 0.000115316 3 1 -0.000094616 0.000065544 -0.000070274 4 1 -0.000024190 -0.000187492 -0.000074785 5 6 -0.000337563 0.000851126 0.000098993 6 1 -0.000066580 -0.000007720 0.000034468 7 1 0.000032242 -0.000019172 -0.000066078 8 6 0.000560391 -0.000852127 0.000192992 9 1 -0.000074002 0.000007238 -0.000034821 10 1 0.000036164 0.000009032 -0.000071868 11 6 0.000161470 0.000169823 -0.000138519 12 1 -0.000021912 -0.000039381 -0.000062019 13 1 0.000037315 0.000013414 0.000013629 14 6 0.000367969 0.000033635 -0.000230194 15 1 0.000032874 -0.000035648 -0.000018446 16 1 -0.000006389 0.000021095 0.000076813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852127 RMS 0.000259988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000937423 RMS 0.000137260 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 9 10 12 16 17 20 21 22 23 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14896 0.00153 0.01225 0.01475 0.01561 Eigenvalues --- 0.01766 0.02025 0.02923 0.03014 0.03255 Eigenvalues --- 0.03524 0.04140 0.04279 0.05033 0.05288 Eigenvalues --- 0.05997 0.06216 0.06489 0.07194 0.07321 Eigenvalues --- 0.07698 0.08244 0.08585 0.09404 0.10962 Eigenvalues --- 0.13664 0.17717 0.18607 0.29083 0.30251 Eigenvalues --- 0.30755 0.30865 0.31026 0.31283 0.31636 Eigenvalues --- 0.40796 0.40870 0.41214 0.41290 0.44089 Eigenvalues --- 0.49501 0.51436 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R3 1 -0.58184 -0.56542 -0.25108 0.23011 0.22175 R5 D18 D20 A22 A28 1 0.19723 -0.13345 0.12354 0.10527 0.09506 RFO step: Lambda0=8.967714778D-08 Lambda=-8.61443874D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00367283 RMS(Int)= 0.00000732 Iteration 2 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63131 0.00054 0.00000 0.00132 0.00132 2.63263 R2 2.03573 -0.00002 0.00000 -0.00016 -0.00016 2.03558 R3 2.60178 0.00047 0.00000 0.00080 0.00080 2.60258 R4 2.03576 -0.00004 0.00000 -0.00018 -0.00018 2.03558 R5 2.60209 0.00027 0.00000 0.00051 0.00051 2.60259 R6 2.03211 -0.00006 0.00000 -0.00020 -0.00020 2.03191 R7 2.02759 -0.00007 0.00000 -0.00019 -0.00019 2.02740 R8 2.61136 0.00094 0.00000 0.00222 0.00222 2.61358 R9 4.16218 0.00012 0.00000 -0.00082 -0.00082 4.16136 R10 2.03208 -0.00006 0.00000 -0.00023 -0.00023 2.03186 R11 2.02767 -0.00007 0.00000 -0.00031 -0.00031 2.02737 R12 4.15830 0.00008 0.00000 0.00274 0.00274 4.16104 R13 2.02588 0.00003 0.00000 0.00005 0.00005 2.02594 R14 2.03422 0.00000 0.00000 0.00000 0.00000 2.03422 R15 2.02597 0.00001 0.00000 -0.00003 -0.00003 2.02594 R16 2.03426 -0.00001 0.00000 -0.00002 -0.00002 2.03423 A1 2.06564 -0.00007 0.00000 -0.00063 -0.00063 2.06500 A2 2.12004 -0.00007 0.00000 -0.00029 -0.00029 2.11975 A3 2.07062 0.00015 0.00000 0.00138 0.00138 2.07200 A4 2.06610 -0.00018 0.00000 -0.00125 -0.00125 2.06485 A5 2.12033 -0.00001 0.00000 -0.00047 -0.00047 2.11986 A6 2.06999 0.00020 0.00000 0.00204 0.00204 2.07203 A7 2.00584 -0.00002 0.00000 -0.00004 -0.00004 2.00580 A8 2.08232 -0.00001 0.00000 0.00016 0.00016 2.08248 A9 1.60395 -0.00003 0.00000 -0.00158 -0.00157 1.60238 A10 2.08821 0.00003 0.00000 -0.00028 -0.00028 2.08793 A11 1.62425 -0.00002 0.00000 0.00169 0.00169 1.62595 A12 1.90568 0.00003 0.00000 0.00020 0.00019 1.90587 A13 2.08283 0.00002 0.00000 -0.00011 -0.00011 2.08272 A14 2.08742 0.00002 0.00000 0.00046 0.00046 2.08788 A15 1.90632 -0.00009 0.00000 -0.00080 -0.00081 1.90551 A16 2.00528 -0.00001 0.00000 0.00050 0.00050 2.00578 A17 1.60065 0.00002 0.00000 0.00094 0.00095 1.60160 A18 1.62856 0.00002 0.00000 -0.00182 -0.00182 1.62675 A19 1.79081 0.00006 0.00000 -0.00013 -0.00014 1.79067 A20 2.10620 -0.00001 0.00000 -0.00076 -0.00075 2.10544 A21 2.08510 -0.00001 0.00000 0.00038 0.00038 2.08548 A22 1.51164 0.00000 0.00000 0.00120 0.00120 1.51284 A23 1.81942 -0.00003 0.00000 -0.00056 -0.00056 1.81886 A24 1.99245 0.00001 0.00000 0.00013 0.00013 1.99257 A25 1.78888 0.00009 0.00000 0.00157 0.00157 1.79044 A26 2.10513 0.00001 0.00000 0.00013 0.00013 2.10526 A27 2.08586 -0.00002 0.00000 -0.00029 -0.00029 2.08557 A28 1.51386 -0.00002 0.00000 -0.00085 -0.00086 1.51301 A29 1.82009 -0.00008 0.00000 -0.00096 -0.00096 1.81914 A30 1.99233 0.00000 0.00000 0.00024 0.00023 1.99257 D1 0.00099 0.00000 0.00000 -0.00056 -0.00056 0.00043 D2 2.89253 0.00006 0.00000 0.00122 0.00121 2.89374 D3 -2.89012 -0.00005 0.00000 -0.00287 -0.00287 -2.89300 D4 0.00142 0.00001 0.00000 -0.00109 -0.00110 0.00032 D5 1.01137 0.00002 0.00000 -0.00070 -0.00070 1.01066 D6 -0.62288 -0.00001 0.00000 -0.00067 -0.00067 -0.62355 D7 3.01100 -0.00002 0.00000 -0.00091 -0.00091 3.01009 D8 -1.87905 0.00000 0.00000 -0.00274 -0.00274 -1.88179 D9 2.76988 -0.00004 0.00000 -0.00271 -0.00271 2.76718 D10 0.12058 -0.00004 0.00000 -0.00295 -0.00295 0.11763 D11 -1.00950 0.00001 0.00000 -0.00085 -0.00085 -1.01035 D12 0.62355 0.00005 0.00000 0.00030 0.00030 0.62385 D13 -3.00931 0.00002 0.00000 -0.00024 -0.00024 -3.00955 D14 1.88150 0.00002 0.00000 0.00048 0.00048 1.88198 D15 -2.76863 0.00006 0.00000 0.00162 0.00162 -2.76701 D16 -0.11831 0.00003 0.00000 0.00109 0.00109 -0.11722 D17 0.00576 -0.00003 0.00000 -0.00527 -0.00527 0.00049 D18 2.64122 0.00003 0.00000 -0.00326 -0.00326 2.63796 D19 -1.79942 0.00001 0.00000 -0.00587 -0.00587 -1.80529 D20 -2.63171 -0.00004 0.00000 -0.00490 -0.00490 -2.63662 D21 0.00374 0.00002 0.00000 -0.00289 -0.00289 0.00085 D22 1.84628 0.00000 0.00000 -0.00550 -0.00550 1.84079 D23 1.81439 -0.00005 0.00000 -0.00702 -0.00703 1.80737 D24 -1.83334 0.00001 0.00000 -0.00501 -0.00501 -1.83835 D25 0.00921 -0.00001 0.00000 -0.00762 -0.00762 0.00159 D26 2.99234 0.00003 0.00000 0.00655 0.00655 2.99889 D27 0.88583 0.00003 0.00000 0.00706 0.00706 0.89289 D28 -1.10518 0.00003 0.00000 0.00666 0.00666 -1.09852 D29 -1.28212 0.00001 0.00000 0.00649 0.00649 -1.27563 D30 2.89455 0.00001 0.00000 0.00701 0.00701 2.90156 D31 0.90355 0.00001 0.00000 0.00660 0.00660 0.91015 D32 0.86280 0.00004 0.00000 0.00700 0.00700 0.86980 D33 -1.24372 0.00005 0.00000 0.00751 0.00751 -1.23620 D34 3.04846 0.00004 0.00000 0.00711 0.00711 3.05557 D35 -0.87927 0.00000 0.00000 0.00662 0.00662 -0.87266 D36 1.22652 0.00002 0.00000 0.00666 0.00666 1.23318 D37 -3.06518 0.00002 0.00000 0.00664 0.00664 -3.05854 D38 -3.00812 0.00000 0.00000 0.00653 0.00653 -3.00159 D39 -0.90233 0.00002 0.00000 0.00658 0.00658 -0.89575 D40 1.08916 0.00001 0.00000 0.00655 0.00655 1.09571 D41 1.26690 0.00001 0.00000 0.00606 0.00606 1.27297 D42 -2.91049 0.00003 0.00000 0.00611 0.00611 -2.90438 D43 -0.91901 0.00002 0.00000 0.00609 0.00609 -0.91292 Item Value Threshold Converged? Maximum Force 0.000937 0.000015 NO RMS Force 0.000137 0.000010 NO Maximum Displacement 0.015108 0.000060 NO RMS Displacement 0.003672 0.000040 NO Predicted change in Energy=-4.262798D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298834 -0.072939 0.550150 2 6 0 -0.801750 1.226058 0.527974 3 1 0 -0.914790 -0.852268 0.966760 4 1 0 -1.786458 1.399475 0.928718 5 6 0 1.519468 2.142492 1.884832 6 1 0 2.113408 2.928587 1.454212 7 1 0 0.832801 2.459684 2.645682 8 6 0 2.017681 0.852506 1.908099 9 1 0 2.991073 0.656308 1.495675 10 1 0 1.712514 0.180073 2.686356 11 6 0 0.014359 2.308736 0.286006 12 1 0 0.830769 2.233827 -0.404803 13 1 0 -0.379591 3.304423 0.396369 14 6 0 1.036298 -0.330472 0.331418 15 1 0 1.597477 0.254422 -0.370249 16 1 0 1.414120 -1.328140 0.475278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393129 0.000000 3 H 1.077181 2.127146 0.000000 4 H 2.127050 1.077181 2.414870 0.000000 5 C 3.161603 2.840593 3.966995 3.520707 0.000000 6 H 3.955426 3.500667 4.868517 4.221763 1.075242 7 H 3.476497 2.945892 4.103886 3.306437 1.072854 8 C 2.840197 3.161246 3.520193 3.966086 1.383047 9 H 3.499901 3.955574 4.220346 4.868115 2.127395 10 H 2.944981 3.474798 3.305369 4.101102 2.128567 11 C 2.416658 1.377234 3.364325 2.117257 2.202099 12 H 2.740275 2.133258 3.801597 3.053572 2.392714 13 H 3.381825 2.124886 4.229641 2.427241 2.678065 14 C 1.377223 2.416576 2.117233 3.364140 2.960085 15 H 2.133141 2.739921 3.053496 3.801246 2.942156 16 H 2.124934 3.381831 2.427309 4.229561 3.747429 6 7 8 9 10 6 H 0.000000 7 H 1.810918 0.000000 8 C 2.127273 2.128612 0.000000 9 H 2.436240 3.038556 1.075212 0.000000 10 H 3.038623 2.443804 1.072837 1.810866 0.000000 11 C 2.480913 2.502140 2.960590 3.613122 3.629962 12 H 2.363005 3.058835 2.943862 3.281356 3.814531 13 H 2.734105 2.691261 3.747551 4.425196 4.402557 14 C 3.611413 3.630730 2.201925 2.479995 2.502730 15 H 3.278109 3.813626 2.392728 2.363323 3.059673 16 H 4.423465 4.404111 2.678149 2.732403 2.693067 11 12 13 14 15 11 C 0.000000 12 H 1.072079 0.000000 13 H 1.076461 1.803614 0.000000 14 C 2.830520 2.675798 3.901464 0.000000 15 H 2.675282 2.122987 3.714700 1.072082 0.000000 16 H 3.901541 3.715164 4.968326 1.076469 1.803618 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 1.307012 0.696783 0.284330 2 6 0 1.307127 -0.696347 0.284745 3 1 0 1.848051 1.208002 1.062951 4 1 0 1.847962 -1.206867 1.063966 5 6 0 -1.532885 -0.691556 0.227484 6 1 0 -2.051383 -1.217254 -0.554146 7 1 0 -1.457142 -1.222806 1.156489 8 6 0 -1.532635 0.691491 0.228720 9 1 0 -2.051239 1.218985 -0.551588 10 1 0 -1.455907 1.220996 1.158621 11 6 0 0.420663 -1.415410 -0.485905 12 1 0 0.127736 -1.062150 -1.454799 13 1 0 0.364506 -2.484248 -0.371010 14 6 0 0.420132 1.415110 -0.486510 15 1 0 0.126888 1.060838 -1.454941 16 1 0 0.364040 2.484078 -0.372728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4408913 3.5967377 2.3354751 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 226.9065632409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-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 -0.000043 -0.000056 -0.000337 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19591136. 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(RHF) = -232.879605425 A.U. after 12 cycles NFock= 12 Conv=0.41D-09 -V/T= 2.0006 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 -0.000043460 0.000133249 -0.000031106 2 6 0.000054808 -0.000130543 -0.000018609 3 1 0.000016104 -0.000022753 0.000024507 4 1 -0.000008861 0.000041752 0.000010834 5 6 0.000064290 -0.000223140 -0.000000472 6 1 0.000004089 0.000001056 -0.000003430 7 1 0.000002107 -0.000010018 0.000015718 8 6 -0.000125631 0.000207081 -0.000058957 9 1 0.000024128 0.000019895 -0.000005566 10 1 -0.000006775 -0.000006922 0.000025528 11 6 0.000008027 -0.000004974 0.000038521 12 1 0.000000204 -0.000001553 -0.000004003 13 1 -0.000004849 0.000004161 -0.000010910 14 6 0.000004392 0.000002782 0.000011473 15 1 0.000014152 -0.000009210 0.000001967 16 1 -0.000002726 -0.000000863 0.000004505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223140 RMS 0.000058586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241630 RMS 0.000030181 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 9 10 12 16 17 21 22 23 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14941 -0.00079 0.01208 0.01490 0.01554 Eigenvalues --- 0.01791 0.02012 0.02901 0.03009 0.03237 Eigenvalues --- 0.03522 0.04135 0.04297 0.05013 0.05303 Eigenvalues --- 0.06008 0.06214 0.06492 0.07177 0.07342 Eigenvalues --- 0.07852 0.08255 0.08592 0.09415 0.11018 Eigenvalues --- 0.13674 0.17627 0.18610 0.29301 0.30251 Eigenvalues --- 0.30760 0.30865 0.31027 0.31285 0.31643 Eigenvalues --- 0.40864 0.41025 0.41221 0.41330 0.44405 Eigenvalues --- 0.49461 0.51621 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R8 R3 1 -0.58237 -0.56640 -0.24855 0.23161 0.22300 R5 D18 D20 A22 D15 1 0.19762 -0.13311 0.12198 0.10504 0.09366 RFO step: Lambda0=3.160605111D-11 Lambda=-7.95788992D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08256265 RMS(Int)= 0.00361312 Iteration 2 RMS(Cart)= 0.00452680 RMS(Int)= 0.00116703 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00116702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63263 -0.00010 0.00000 -0.01265 -0.01184 2.62079 R2 2.03558 0.00002 0.00000 0.00324 0.00324 2.03881 R3 2.60258 0.00000 0.00000 -0.00391 -0.00338 2.59920 R4 2.03558 0.00002 0.00000 0.00295 0.00295 2.03853 R5 2.60259 -0.00002 0.00000 -0.00167 -0.00136 2.60124 R6 2.03191 0.00000 0.00000 0.00080 0.00080 2.03271 R7 2.02740 0.00001 0.00000 0.00252 0.00252 2.02992 R8 2.61358 -0.00024 0.00000 -0.02889 -0.02971 2.58387 R9 4.16136 -0.00002 0.00000 -0.03407 -0.03445 4.12691 R10 2.03186 0.00002 0.00000 0.00465 0.00465 2.03651 R11 2.02737 0.00002 0.00000 0.00357 0.00357 2.03093 R12 4.16104 -0.00002 0.00000 0.02660 0.02645 4.18748 R13 2.02594 0.00000 0.00000 0.00051 0.00051 2.02645 R14 2.03422 0.00000 0.00000 0.00060 0.00060 2.03482 R15 2.02594 0.00000 0.00000 0.00015 0.00015 2.02609 R16 2.03423 0.00000 0.00000 -0.00010 -0.00010 2.03414 A1 2.06500 0.00002 0.00000 0.00564 0.00563 2.07064 A2 2.11975 0.00000 0.00000 0.00942 0.00881 2.12856 A3 2.07200 -0.00003 0.00000 -0.02079 -0.02066 2.05134 A4 2.06485 0.00004 0.00000 0.01628 0.01626 2.08111 A5 2.11986 0.00000 0.00000 -0.00236 -0.00326 2.11659 A6 2.07203 -0.00004 0.00000 -0.01974 -0.01932 2.05270 A7 2.00580 0.00001 0.00000 -0.00315 -0.00313 2.00267 A8 2.08248 0.00000 0.00000 0.00906 0.00927 2.09176 A9 1.60238 0.00000 0.00000 -0.03170 -0.02939 1.57299 A10 2.08793 -0.00001 0.00000 -0.00708 -0.00666 2.08127 A11 1.62595 0.00000 0.00000 0.04243 0.04486 1.67081 A12 1.90587 0.00001 0.00000 -0.00840 -0.01406 1.89181 A13 2.08272 -0.00001 0.00000 -0.01044 -0.01052 2.07220 A14 2.08788 -0.00001 0.00000 0.00458 0.00509 2.09296 A15 1.90551 0.00003 0.00000 0.01660 0.01108 1.91659 A16 2.00578 0.00001 0.00000 0.00059 0.00073 2.00651 A17 1.60160 0.00000 0.00000 0.03803 0.04030 1.64189 A18 1.62675 0.00000 0.00000 -0.04411 -0.04180 1.58495 A19 1.79067 -0.00001 0.00000 -0.02342 -0.02536 1.76531 A20 2.10544 0.00000 0.00000 -0.00256 -0.00259 2.10285 A21 2.08548 0.00000 0.00000 0.00201 0.00257 2.08805 A22 1.51284 0.00001 0.00000 0.01979 0.01964 1.53247 A23 1.81886 0.00001 0.00000 0.01033 0.01182 1.83067 A24 1.99257 0.00000 0.00000 -0.00172 -0.00198 1.99059 A25 1.79044 -0.00002 0.00000 0.00368 0.00115 1.79159 A26 2.10526 0.00001 0.00000 0.01349 0.01354 2.11880 A27 2.08557 0.00000 0.00000 -0.00774 -0.00731 2.07826 A28 1.51301 0.00001 0.00000 -0.01082 -0.01042 1.50259 A29 1.81914 0.00001 0.00000 -0.00231 -0.00081 1.81833 A30 1.99257 -0.00001 0.00000 -0.00075 -0.00092 1.99165 D1 0.00043 0.00000 0.00000 -0.02542 -0.02519 -0.02476 D2 2.89374 -0.00002 0.00000 -0.05500 -0.05566 2.83808 D3 -2.89300 0.00001 0.00000 0.00398 0.00519 -2.88780 D4 0.00032 -0.00001 0.00000 -0.02559 -0.02528 -0.02496 D5 1.01066 0.00000 0.00000 -0.02246 -0.02369 0.98697 D6 -0.62355 0.00000 0.00000 -0.01534 -0.01546 -0.63902 D7 3.01009 -0.00001 0.00000 -0.02659 -0.02754 2.98255 D8 -1.88179 0.00000 0.00000 0.00339 0.00279 -1.87900 D9 2.76718 0.00001 0.00000 0.01052 0.01102 2.77820 D10 0.11763 0.00000 0.00000 -0.00073 -0.00106 0.11658 D11 -1.01035 0.00001 0.00000 -0.02435 -0.02276 -1.03311 D12 0.62385 0.00000 0.00000 -0.01568 -0.01545 0.60840 D13 -3.00955 0.00000 0.00000 -0.02136 -0.02055 -3.03010 D14 1.88198 0.00000 0.00000 -0.04906 -0.04788 1.83409 D15 -2.76701 0.00000 0.00000 -0.04039 -0.04056 -2.80757 D16 -0.11722 -0.00001 0.00000 -0.04608 -0.04567 -0.16289 D17 0.00049 0.00001 0.00000 -0.07757 -0.07760 -0.07711 D18 2.63796 -0.00001 0.00000 -0.08898 -0.08761 2.55035 D19 -1.80529 0.00000 0.00000 -0.13087 -0.13014 -1.93543 D20 -2.63662 0.00002 0.00000 -0.07413 -0.07557 -2.71219 D21 0.00085 0.00000 0.00000 -0.08553 -0.08557 -0.08472 D22 1.84079 0.00001 0.00000 -0.12742 -0.12811 1.71268 D23 1.80737 0.00001 0.00000 -0.11823 -0.11898 1.68838 D24 -1.83835 -0.00001 0.00000 -0.12964 -0.12899 -1.96734 D25 0.00159 0.00000 0.00000 -0.17152 -0.17152 -0.16994 D26 2.99889 0.00000 0.00000 0.14895 0.14892 -3.13537 D27 0.89289 0.00000 0.00000 0.14864 0.14907 1.04197 D28 -1.09852 0.00000 0.00000 0.14493 0.14520 -0.95331 D29 -1.27563 0.00001 0.00000 0.14596 0.14548 -1.13014 D30 2.90156 0.00001 0.00000 0.14565 0.14563 3.04719 D31 0.91015 0.00001 0.00000 0.14194 0.14176 1.05191 D32 0.86980 0.00001 0.00000 0.15486 0.15423 1.02402 D33 -1.23620 0.00000 0.00000 0.15455 0.15438 -1.08182 D34 3.05557 0.00000 0.00000 0.15084 0.15051 -3.07711 D35 -0.87266 0.00000 0.00000 0.15527 0.15542 -0.71724 D36 1.23318 0.00001 0.00000 0.16692 0.16706 1.40024 D37 -3.05854 0.00000 0.00000 0.16330 0.16348 -2.89506 D38 -3.00159 0.00001 0.00000 0.14610 0.14566 -2.85592 D39 -0.89575 0.00001 0.00000 0.15775 0.15731 -0.73845 D40 1.09571 0.00001 0.00000 0.15414 0.15373 1.24944 D41 1.27297 0.00000 0.00000 0.14526 0.14545 1.41841 D42 -2.90438 0.00000 0.00000 0.15691 0.15709 -2.74729 D43 -0.91292 0.00000 0.00000 0.15330 0.15351 -0.75941 Item Value Threshold Converged? Maximum Force 0.000242 0.000015 NO RMS Force 0.000030 0.000010 NO Maximum Displacement 0.270203 0.000060 NO RMS Displacement 0.082647 0.000040 NO Predicted change in Energy=-2.420695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314179 -0.055457 0.561608 2 6 0 -0.787926 1.246935 0.509410 3 1 0 -0.928186 -0.810791 1.026880 4 1 0 -1.763700 1.469223 0.912072 5 6 0 1.462457 2.117710 1.924935 6 1 0 1.996790 2.982685 1.573711 7 1 0 0.742841 2.316699 2.697225 8 6 0 2.046835 0.883351 1.858292 9 1 0 3.010895 0.791495 1.385501 10 1 0 1.843237 0.152112 2.619127 11 6 0 0.057161 2.305388 0.263853 12 1 0 0.891309 2.192735 -0.400560 13 1 0 -0.317585 3.312622 0.330921 14 6 0 1.009782 -0.357820 0.343591 15 1 0 1.591726 0.173583 -0.383379 16 1 0 1.357090 -1.357697 0.539291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386863 0.000000 3 H 1.078894 2.126426 0.000000 4 H 2.132742 1.078742 2.430994 0.000000 5 C 3.120538 2.797532 3.885589 3.443039 0.000000 6 H 3.949081 3.449668 4.821304 4.107264 1.075663 7 H 3.362333 2.876487 3.919641 3.191823 1.074186 8 C 2.852567 3.160308 3.523083 3.969730 1.367327 9 H 3.528774 3.925049 4.267586 4.845639 2.108909 10 H 2.988464 3.545781 3.338147 4.202239 2.119073 11 C 2.408348 1.376514 3.356142 2.105919 2.183867 12 H 2.726414 2.131293 3.790688 3.048859 2.395780 13 H 3.375972 2.126062 4.226077 2.413939 2.671562 14 C 1.375437 2.415469 2.104230 3.369490 2.972173 15 H 2.139610 2.758967 3.050865 3.823057 3.020705 16 H 2.118836 3.374330 2.399862 4.227267 3.742936 6 7 8 9 10 6 H 0.000000 7 H 1.810583 0.000000 8 C 2.119126 2.111563 0.000000 9 H 2.421807 3.031656 1.077674 0.000000 10 H 3.021360 2.429487 1.074724 1.814957 0.000000 11 C 2.436518 2.528159 2.919457 3.503500 3.657045 12 H 2.396634 3.103817 2.855195 3.105823 3.766804 13 H 2.647587 2.777726 3.718158 4.306623 4.460253 14 C 3.694097 3.572660 2.215920 2.531986 2.476437 15 H 3.447511 3.847555 2.394991 2.350488 3.013098 16 H 4.507567 4.305250 2.690317 2.840804 2.615642 11 12 13 14 15 11 C 0.000000 12 H 1.072351 0.000000 13 H 1.076779 1.802951 0.000000 14 C 2.829580 2.659535 3.903102 0.000000 15 H 2.705253 2.137254 3.742894 1.072163 0.000000 16 H 3.896649 3.702140 4.965867 1.076418 1.803106 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 1.317834 0.652142 0.304154 2 6 0 1.282005 -0.733675 0.263933 3 1 0 1.832623 1.132596 1.121569 4 1 0 1.786463 -1.296371 1.033724 5 6 0 -1.514368 -0.657903 0.291170 6 1 0 -2.059248 -1.266987 -0.408240 7 1 0 -1.390464 -1.093304 1.265311 8 6 0 -1.530878 0.703498 0.165091 9 1 0 -2.035219 1.139203 -0.681775 10 1 0 -1.499120 1.323492 1.042378 11 6 0 0.370852 -1.402401 -0.521813 12 1 0 0.072608 -1.001154 -1.470491 13 1 0 0.296423 -2.474575 -0.455812 14 6 0 0.470423 1.424647 -0.455423 15 1 0 0.187053 1.132909 -1.447454 16 1 0 0.433678 2.486346 -0.281874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4523357 3.6269148 2.3581522 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 227.5521542249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.15D-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= 0.999942 -0.002348 0.000454 0.010495 Ang= -1.23 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591235. 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(RHF) = -232.878549836 A.U. after 17 cycles NFock= 17 Conv=0.55D-09 -V/T= 2.0004 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 0.001127981 -0.007952758 0.002918894 2 6 -0.003040958 0.007750877 0.001086512 3 1 -0.001181845 0.001340350 -0.001571120 4 1 0.000171912 -0.002537825 -0.001106506 5 6 -0.005074652 0.013899516 0.001281442 6 1 -0.000190085 -0.000470914 -0.000423763 7 1 0.000057897 0.000858172 -0.000837684 8 6 0.008956730 -0.013270898 0.002438499 9 1 -0.001316697 -0.001286669 0.000527367 10 1 0.000032448 0.000763162 -0.001446666 11 6 -0.000423338 -0.000005794 -0.002076202 12 1 0.000100982 0.000578698 0.000123600 13 1 0.000068630 -0.000246230 0.000851937 14 6 0.001031734 -0.000112987 -0.001270860 15 1 -0.000664523 0.000577180 -0.000143718 16 1 0.000343784 0.000116120 -0.000351732 ------------------------------------------------------------------- Cartesian Forces: Max 0.013899516 RMS 0.003700740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015295840 RMS 0.001910538 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 13 14 16 29 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 --- -0.14543 0.00160 0.01124 0.01481 0.01558 Eigenvalues --- 0.01844 0.02027 0.02873 0.02951 0.03234 Eigenvalues --- 0.03505 0.04156 0.04272 0.05066 0.05279 Eigenvalues --- 0.05889 0.06113 0.06618 0.07183 0.07348 Eigenvalues --- 0.07888 0.08258 0.08606 0.09650 0.10989 Eigenvalues --- 0.13739 0.17636 0.18619 0.30068 0.30252 Eigenvalues --- 0.30803 0.30869 0.31051 0.31289 0.31651 Eigenvalues --- 0.40865 0.41171 0.41229 0.41614 0.45277 Eigenvalues --- 0.49437 0.51626 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R3 R8 1 -0.59863 -0.55496 -0.25072 0.22404 0.21777 R5 D18 D20 A22 D24 1 0.18968 -0.12909 0.12887 0.10721 -0.08772 RFO step: Lambda0=8.929266051D-07 Lambda=-1.66940433D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04364516 RMS(Int)= 0.00100375 Iteration 2 RMS(Cart)= 0.00124798 RMS(Int)= 0.00030813 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00030813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62079 0.00621 0.00000 0.01297 0.01322 2.63401 R2 2.03881 -0.00094 0.00000 -0.00347 -0.00347 2.03534 R3 2.59920 0.00184 0.00000 0.00350 0.00366 2.60286 R4 2.03853 -0.00109 0.00000 -0.00361 -0.00361 2.03491 R5 2.60124 0.00123 0.00000 0.00275 0.00285 2.60409 R6 2.03271 -0.00033 0.00000 -0.00109 -0.00109 2.03162 R7 2.02992 -0.00048 0.00000 -0.00218 -0.00218 2.02774 R8 2.58387 0.01530 0.00000 0.03555 0.03530 2.61917 R9 4.12691 0.00114 0.00000 0.00189 0.00171 4.12862 R10 2.03651 -0.00130 0.00000 -0.00506 -0.00506 2.03145 R11 2.03093 -0.00155 0.00000 -0.00463 -0.00463 2.02631 R12 4.18748 0.00137 0.00000 0.00735 0.00736 4.19485 R13 2.02645 -0.00006 0.00000 -0.00030 -0.00030 2.02615 R14 2.03482 -0.00020 0.00000 -0.00046 -0.00046 2.03435 R15 2.02609 0.00002 0.00000 -0.00035 -0.00035 2.02574 R16 2.03414 -0.00006 0.00000 -0.00005 -0.00005 2.03409 A1 2.07064 -0.00154 0.00000 -0.00923 -0.00925 2.06138 A2 2.12856 -0.00005 0.00000 -0.00517 -0.00547 2.12308 A3 2.05134 0.00181 0.00000 0.02065 0.02065 2.07199 A4 2.08111 -0.00233 0.00000 -0.01793 -0.01798 2.06313 A5 2.11659 0.00008 0.00000 0.00172 0.00138 2.11798 A6 2.05270 0.00243 0.00000 0.02152 0.02166 2.07436 A7 2.00267 -0.00024 0.00000 0.00093 0.00091 2.00358 A8 2.09176 0.00021 0.00000 -0.00721 -0.00719 2.08457 A9 1.57299 0.00008 0.00000 0.01329 0.01389 1.58688 A10 2.08127 0.00031 0.00000 0.00441 0.00458 2.08585 A11 1.67081 -0.00033 0.00000 -0.02512 -0.02445 1.64635 A12 1.89181 -0.00034 0.00000 0.01486 0.01338 1.90519 A13 2.07220 0.00071 0.00000 0.00717 0.00701 2.07921 A14 2.09296 0.00037 0.00000 -0.00003 0.00006 2.09303 A15 1.91659 -0.00170 0.00000 -0.01188 -0.01322 1.90337 A16 2.00651 -0.00055 0.00000 0.00072 0.00078 2.00729 A17 1.64189 0.00002 0.00000 -0.02613 -0.02557 1.61632 A18 1.58495 0.00057 0.00000 0.02235 0.02292 1.60787 A19 1.76531 0.00120 0.00000 0.02221 0.02175 1.78707 A20 2.10285 -0.00014 0.00000 -0.00041 -0.00047 2.10239 A21 2.08805 0.00011 0.00000 -0.00150 -0.00129 2.08676 A22 1.53247 -0.00054 0.00000 -0.00781 -0.00788 1.52460 A23 1.83067 -0.00086 0.00000 -0.01239 -0.01203 1.81864 A24 1.99059 0.00006 0.00000 0.00023 0.00013 1.99072 A25 1.79159 0.00164 0.00000 0.00618 0.00554 1.79713 A26 2.11880 -0.00030 0.00000 -0.01060 -0.01063 2.10816 A27 2.07826 -0.00021 0.00000 0.00520 0.00533 2.08358 A28 1.50259 -0.00060 0.00000 -0.00532 -0.00512 1.49747 A29 1.81833 -0.00056 0.00000 0.00331 0.00354 1.82187 A30 1.99165 0.00024 0.00000 0.00262 0.00258 1.99422 D1 -0.02476 0.00013 0.00000 0.01673 0.01687 -0.00789 D2 2.83808 0.00128 0.00000 0.04214 0.04192 2.88000 D3 -2.88780 -0.00104 0.00000 -0.01264 -0.01210 -2.89990 D4 -0.02496 0.00011 0.00000 0.01277 0.01295 -0.01201 D5 0.98697 0.00022 0.00000 0.00663 0.00654 0.99352 D6 -0.63902 -0.00001 0.00000 0.01191 0.01201 -0.62701 D7 2.98255 0.00058 0.00000 0.01775 0.01767 3.00022 D8 -1.87900 -0.00043 0.00000 -0.01794 -0.01803 -1.89703 D9 2.77820 -0.00066 0.00000 -0.01267 -0.01257 2.76563 D10 0.11658 -0.00007 0.00000 -0.00682 -0.00691 0.10967 D11 -1.03311 -0.00013 0.00000 0.01069 0.01102 -1.02210 D12 0.60840 -0.00007 0.00000 0.01475 0.01471 0.62311 D13 -3.03010 0.00003 0.00000 0.01096 0.01105 -3.01905 D14 1.83409 0.00028 0.00000 0.02969 0.03011 1.86421 D15 -2.80757 0.00033 0.00000 0.03375 0.03381 -2.77377 D16 -0.16289 0.00043 0.00000 0.02996 0.03014 -0.13275 D17 -0.07711 -0.00031 0.00000 0.02508 0.02508 -0.05203 D18 2.55035 0.00067 0.00000 0.04211 0.04248 2.59283 D19 -1.93543 0.00043 0.00000 0.06222 0.06240 -1.87303 D20 -2.71219 -0.00084 0.00000 0.02889 0.02852 -2.68366 D21 -0.08472 0.00014 0.00000 0.04593 0.04592 -0.03880 D22 1.71268 -0.00009 0.00000 0.06604 0.06584 1.77852 D23 1.68838 -0.00035 0.00000 0.04794 0.04771 1.73609 D24 -1.96734 0.00064 0.00000 0.06497 0.06510 -1.90224 D25 -0.16994 0.00040 0.00000 0.08509 0.08503 -0.08491 D26 -3.13537 -0.00047 0.00000 -0.07697 -0.07697 3.07085 D27 1.04197 -0.00030 0.00000 -0.07654 -0.07640 0.96557 D28 -0.95331 -0.00015 0.00000 -0.07366 -0.07359 -1.02691 D29 -1.13014 -0.00072 0.00000 -0.07578 -0.07589 -1.20604 D30 3.04719 -0.00055 0.00000 -0.07535 -0.07532 2.97187 D31 1.05191 -0.00040 0.00000 -0.07248 -0.07252 0.97940 D32 1.02402 -0.00065 0.00000 -0.07752 -0.07779 0.94623 D33 -1.08182 -0.00048 0.00000 -0.07709 -0.07722 -1.15904 D34 -3.07711 -0.00033 0.00000 -0.07422 -0.07442 3.13166 D35 -0.71724 -0.00012 0.00000 -0.07487 -0.07464 -0.79187 D36 1.40024 -0.00047 0.00000 -0.08658 -0.08640 1.31384 D37 -2.89506 -0.00039 0.00000 -0.08507 -0.08488 -2.97994 D38 -2.85592 -0.00038 0.00000 -0.06673 -0.06686 -2.92278 D39 -0.73845 -0.00073 0.00000 -0.07844 -0.07862 -0.81707 D40 1.24944 -0.00065 0.00000 -0.07693 -0.07710 1.17234 D41 1.41841 0.00012 0.00000 -0.06808 -0.06798 1.35044 D42 -2.74729 -0.00023 0.00000 -0.07978 -0.07974 -2.82703 D43 -0.75941 -0.00015 0.00000 -0.07827 -0.07821 -0.83762 Item Value Threshold Converged? Maximum Force 0.015296 0.000015 NO RMS Force 0.001911 0.000010 NO Maximum Displacement 0.157976 0.000060 NO RMS Displacement 0.043509 0.000040 NO Predicted change in Energy=-9.562713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310512 -0.068557 0.554464 2 6 0 -0.797236 1.237085 0.519363 3 1 0 -0.938555 -0.832970 0.980243 4 1 0 -1.782260 1.423838 0.912320 5 6 0 1.491007 2.138417 1.903490 6 1 0 2.054665 2.963930 1.507731 7 1 0 0.787411 2.400296 2.670153 8 6 0 2.043270 0.867272 1.888987 9 1 0 3.007806 0.720892 1.437473 10 1 0 1.793175 0.166604 2.661187 11 6 0 0.037551 2.307274 0.281093 12 1 0 0.860743 2.213469 -0.399462 13 1 0 -0.344613 3.309564 0.372149 14 6 0 1.020636 -0.349549 0.339421 15 1 0 1.593121 0.215230 -0.369393 16 1 0 1.382339 -1.350023 0.503260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393856 0.000000 3 H 1.077057 2.125443 0.000000 4 H 2.126346 1.076830 2.410318 0.000000 5 C 3.152155 2.822103 3.947695 3.493897 0.000000 6 H 3.962166 3.477384 4.863543 4.177126 1.075084 7 H 3.431736 2.913771 4.035934 3.262921 1.073033 8 C 2.863044 3.175076 3.550763 3.987270 1.386007 9 H 3.523375 3.948130 4.265830 4.869769 2.127728 10 H 2.986483 3.527544 3.359623 4.174075 2.133883 11 C 2.416703 1.378023 3.361953 2.119108 2.184770 12 H 2.736687 2.132243 3.797611 3.054464 2.388819 13 H 3.383209 2.126431 4.228845 2.431990 2.661971 14 C 1.377373 2.419597 2.117258 3.365909 2.976161 15 H 2.134916 2.747341 3.054443 3.807455 2.979106 16 H 2.123799 3.382889 2.425161 4.228040 3.760541 6 7 8 9 10 6 H 0.000000 7 H 1.809652 0.000000 8 C 2.131070 2.130157 0.000000 9 H 2.438162 3.044676 1.074998 0.000000 10 H 3.037083 2.449699 1.072277 1.811088 0.000000 11 C 2.450425 2.505703 2.946496 3.560370 3.650963 12 H 2.371924 3.076170 2.906478 3.195621 3.798244 13 H 2.676853 2.718284 3.737322 4.367476 4.437119 14 C 3.662418 3.612251 2.219817 2.510061 2.500765 15 H 3.360352 3.829167 2.393339 2.349850 3.037565 16 H 4.480086 4.371986 2.696936 2.793490 2.669380 11 12 13 14 15 11 C 0.000000 12 H 1.072194 0.000000 13 H 1.076534 1.802690 0.000000 14 C 2.833473 2.672186 3.905648 0.000000 15 H 2.686927 2.128436 3.725533 1.071976 0.000000 16 H 3.903029 3.712875 4.971046 1.076392 1.804431 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 1.326499 0.662454 0.292890 2 6 0 1.289804 -0.730766 0.272237 3 1 0 1.878129 1.143896 1.082808 4 1 0 1.820208 -1.265379 1.041928 5 6 0 -1.531534 -0.666645 0.257922 6 1 0 -2.067245 -1.228183 -0.486050 7 1 0 -1.436590 -1.155143 1.208583 8 6 0 -1.534469 0.718114 0.199179 9 1 0 -2.033242 1.206138 -0.618549 10 1 0 -1.478168 1.291937 1.103244 11 6 0 0.376185 -1.412510 -0.502019 12 1 0 0.085889 -1.032293 -1.461583 13 1 0 0.296494 -2.482257 -0.411373 14 6 0 0.463203 1.419421 -0.467950 15 1 0 0.163774 1.094650 -1.444678 16 1 0 0.432622 2.486224 -0.327891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4365744 3.5937575 2.3324006 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 226.8024727327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.14D-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= 0.999999 0.000653 -0.000789 0.000031 Ang= 0.12 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591165. 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(RHF) = -232.879437487 A.U. after 15 cycles NFock= 15 Conv=0.99D-09 -V/T= 2.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194364 0.001019598 0.000412645 2 6 0.000784201 -0.001168926 -0.000054839 3 1 0.000040534 -0.000323108 -0.000117961 4 1 -0.000216026 0.000332659 -0.000062814 5 6 0.001279363 -0.002458101 -0.000419896 6 1 0.000287120 -0.000213342 -0.000172280 7 1 0.000245207 -0.000003479 0.000261546 8 6 -0.001946055 0.002572857 -0.000253298 9 1 0.000321845 -0.000139745 0.000184949 10 1 -0.000506991 -0.000034012 0.000184934 11 6 -0.000270428 -0.000288464 -0.000117517 12 1 -0.000020507 0.000136254 -0.000066268 13 1 -0.000138908 -0.000057714 0.000250896 14 6 -0.000005357 0.000543079 0.000314486 15 1 -0.000250987 0.000028447 -0.000189373 16 1 0.000202624 0.000053998 -0.000155211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002572857 RMS 0.000698451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003131169 RMS 0.000388639 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 9 12 13 16 17 21 22 23 26 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14496 0.00009 0.01195 0.01525 0.01563 Eigenvalues --- 0.01929 0.02006 0.02952 0.02992 0.03235 Eigenvalues --- 0.03499 0.04156 0.04268 0.05049 0.05292 Eigenvalues --- 0.05963 0.06150 0.06604 0.07192 0.07388 Eigenvalues --- 0.07955 0.08228 0.08637 0.09588 0.11174 Eigenvalues --- 0.13748 0.17834 0.18626 0.30252 0.30541 Eigenvalues --- 0.30864 0.30955 0.31126 0.31364 0.31668 Eigenvalues --- 0.40865 0.41188 0.41251 0.41907 0.46140 Eigenvalues --- 0.49782 0.52288 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R3 R8 1 0.59058 0.56644 0.25008 -0.22091 -0.21450 R5 D18 D20 A22 A28 1 -0.19237 0.13015 -0.12926 -0.10397 -0.09194 RFO step: Lambda0=2.810564382D-07 Lambda=-9.00299140D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10046395 RMS(Int)= 0.00536275 Iteration 2 RMS(Cart)= 0.00664649 RMS(Int)= 0.00178185 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00178183 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00178183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63401 -0.00107 0.00000 -0.00770 -0.00685 2.62716 R2 2.03534 0.00016 0.00000 0.00206 0.00206 2.03741 R3 2.60286 -0.00055 0.00000 -0.00109 -0.00073 2.60213 R4 2.03491 0.00023 0.00000 0.00380 0.00380 2.03871 R5 2.60409 -0.00032 0.00000 -0.00573 -0.00520 2.59888 R6 2.03162 0.00005 0.00000 0.00117 0.00117 2.03278 R7 2.02774 0.00003 0.00000 -0.00076 -0.00076 2.02698 R8 2.61917 -0.00313 0.00000 -0.03322 -0.03407 2.58510 R9 4.12862 0.00008 0.00000 0.08530 0.08509 4.21371 R10 2.03145 0.00023 0.00000 0.00312 0.00312 2.03457 R11 2.02631 0.00027 0.00000 0.00494 0.00494 2.03125 R12 4.19485 -0.00051 0.00000 -0.08709 -0.08744 4.10740 R13 2.02615 0.00001 0.00000 -0.00024 -0.00024 2.02592 R14 2.03435 0.00002 0.00000 0.00005 0.00005 2.03441 R15 2.02574 0.00001 0.00000 0.00047 0.00047 2.02621 R16 2.03409 -0.00001 0.00000 0.00041 0.00041 2.03449 A1 2.06138 0.00029 0.00000 0.01064 0.01034 2.07173 A2 2.12308 -0.00008 0.00000 -0.00676 -0.00713 2.11595 A3 2.07199 -0.00020 0.00000 -0.00663 -0.00636 2.06563 A4 2.06313 0.00035 0.00000 0.00617 0.00591 2.06904 A5 2.11798 -0.00015 0.00000 0.00640 0.00632 2.12430 A6 2.07436 -0.00021 0.00000 -0.01203 -0.01203 2.06234 A7 2.00358 0.00014 0.00000 0.00572 0.00558 2.00916 A8 2.08457 -0.00014 0.00000 -0.00907 -0.00901 2.07556 A9 1.58688 0.00018 0.00000 0.02874 0.03210 1.61898 A10 2.08585 -0.00010 0.00000 0.00948 0.01040 2.09624 A11 1.64635 0.00008 0.00000 -0.04634 -0.04299 1.60336 A12 1.90519 -0.00003 0.00000 0.00542 -0.00265 1.90253 A13 2.07921 -0.00011 0.00000 0.00086 0.00120 2.08041 A14 2.09303 -0.00003 0.00000 -0.01339 -0.01300 2.08003 A15 1.90337 0.00036 0.00000 0.01366 0.00522 1.90859 A16 2.00729 0.00009 0.00000 0.00095 0.00085 2.00815 A17 1.61632 -0.00015 0.00000 -0.03812 -0.03468 1.58164 A18 1.60787 -0.00010 0.00000 0.04857 0.05210 1.65997 A19 1.78707 -0.00013 0.00000 0.00655 0.00267 1.78973 A20 2.10239 0.00003 0.00000 0.01188 0.01233 2.11472 A21 2.08676 -0.00003 0.00000 -0.00795 -0.00772 2.07905 A22 1.52460 0.00004 0.00000 -0.02437 -0.02418 1.50042 A23 1.81864 0.00004 0.00000 0.00180 0.00459 1.82323 A24 1.99072 0.00003 0.00000 0.00396 0.00372 1.99444 A25 1.79713 -0.00020 0.00000 -0.01787 -0.02104 1.77609 A26 2.10816 0.00006 0.00000 0.00068 0.00110 2.10926 A27 2.08358 -0.00004 0.00000 0.00127 0.00134 2.08492 A28 1.49747 0.00021 0.00000 0.04009 0.03972 1.53719 A29 1.82187 0.00006 0.00000 -0.01214 -0.00951 1.81236 A30 1.99422 -0.00004 0.00000 -0.00539 -0.00545 1.98878 D1 -0.00789 0.00005 0.00000 0.01710 0.01687 0.00898 D2 2.88000 0.00000 0.00000 0.01779 0.01606 2.89606 D3 -2.89990 0.00003 0.00000 0.03059 0.03174 -2.86816 D4 -0.01201 -0.00002 0.00000 0.03128 0.03093 0.01892 D5 0.99352 0.00007 0.00000 0.04130 0.03810 1.03161 D6 -0.62701 -0.00007 0.00000 0.00418 0.00332 -0.62369 D7 3.00022 -0.00001 0.00000 0.01367 0.01178 3.01200 D8 -1.89703 -0.00001 0.00000 0.05249 0.05061 -1.84642 D9 2.76563 -0.00016 0.00000 0.01536 0.01583 2.78146 D10 0.10967 -0.00009 0.00000 0.02485 0.02429 0.13396 D11 -1.02210 0.00006 0.00000 0.02902 0.03187 -0.99023 D12 0.62311 0.00004 0.00000 0.00713 0.00785 0.63096 D13 -3.01905 0.00012 0.00000 0.02600 0.02806 -2.99099 D14 1.86421 0.00009 0.00000 0.03230 0.03358 1.89779 D15 -2.77377 0.00007 0.00000 0.01041 0.00956 -2.76420 D16 -0.13275 0.00014 0.00000 0.02928 0.02978 -0.10297 D17 -0.05203 0.00005 0.00000 0.13817 0.13817 0.08614 D18 2.59283 -0.00005 0.00000 0.11260 0.11473 2.70756 D19 -1.87303 0.00006 0.00000 0.17628 0.17734 -1.69569 D20 -2.68366 0.00023 0.00000 0.12325 0.12125 -2.56241 D21 -0.03880 0.00012 0.00000 0.09768 0.09781 0.05901 D22 1.77852 0.00023 0.00000 0.16137 0.16042 1.93894 D23 1.73609 0.00020 0.00000 0.17313 0.17200 1.90809 D24 -1.90224 0.00010 0.00000 0.14756 0.14856 -1.75367 D25 -0.08491 0.00020 0.00000 0.21124 0.21117 0.12626 D26 3.07085 -0.00013 0.00000 -0.18470 -0.18409 2.88676 D27 0.96557 -0.00016 0.00000 -0.19184 -0.19153 0.77404 D28 -1.02691 -0.00020 0.00000 -0.18980 -0.18946 -1.21637 D29 -1.20604 0.00003 0.00000 -0.17879 -0.17870 -1.38474 D30 2.97187 0.00000 0.00000 -0.18593 -0.18614 2.78573 D31 0.97940 -0.00004 0.00000 -0.18389 -0.18408 0.79532 D32 0.94623 -0.00005 0.00000 -0.18816 -0.18732 0.75891 D33 -1.15904 -0.00008 0.00000 -0.19530 -0.19476 -1.35381 D34 3.13166 -0.00012 0.00000 -0.19325 -0.19270 2.93896 D35 -0.79187 -0.00033 0.00000 -0.19583 -0.19618 -0.98806 D36 1.31384 -0.00023 0.00000 -0.18706 -0.18762 1.12622 D37 -2.97994 -0.00022 0.00000 -0.18309 -0.18377 3.11947 D38 -2.92278 -0.00024 0.00000 -0.18383 -0.18398 -3.10676 D39 -0.81707 -0.00014 0.00000 -0.17506 -0.17542 -0.99249 D40 1.17234 -0.00013 0.00000 -0.17109 -0.17157 1.00077 D41 1.35044 -0.00031 0.00000 -0.18569 -0.18512 1.16531 D42 -2.82703 -0.00021 0.00000 -0.17692 -0.17657 -3.00360 D43 -0.83762 -0.00020 0.00000 -0.17295 -0.17272 -1.01034 Item Value Threshold Converged? Maximum Force 0.003131 0.000015 NO RMS Force 0.000389 0.000010 NO Maximum Displacement 0.381458 0.000060 NO RMS Displacement 0.100764 0.000040 NO Predicted change in Energy=-8.299478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280180 -0.076666 0.539024 2 6 0 -0.805367 1.210547 0.536364 3 1 0 -0.871660 -0.876344 0.955045 4 1 0 -1.785384 1.368391 0.958910 5 6 0 1.558681 2.136698 1.858848 6 1 0 2.193290 2.857467 1.374182 7 1 0 0.906246 2.536948 2.610294 8 6 0 1.971728 0.834597 1.931558 9 1 0 2.953955 0.574492 1.575543 10 1 0 1.591315 0.207263 2.717133 11 6 0 -0.018590 2.311847 0.292469 12 1 0 0.786113 2.273125 -0.414839 13 1 0 -0.433511 3.294608 0.437404 14 6 0 1.060272 -0.301401 0.318161 15 1 0 1.612971 0.304745 -0.372329 16 1 0 1.458666 -1.293546 0.444711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390233 0.000000 3 H 1.078149 2.129507 0.000000 4 H 2.128411 1.078839 2.423580 0.000000 5 C 3.165806 2.862768 3.975153 3.547246 0.000000 6 H 3.927426 3.522247 4.848807 4.268447 1.075703 7 H 3.539597 2.998357 4.189434 3.367116 1.072633 8 C 2.800115 3.130521 3.459155 3.917508 1.367977 9 H 3.458035 3.951830 4.138269 4.844775 2.113655 10 H 2.885700 3.392111 3.216427 3.980159 2.111975 11 C 2.415412 1.375269 3.366199 2.110880 2.229799 12 H 2.751065 2.136977 3.813653 3.052594 2.405229 13 H 3.376289 2.119288 4.225726 2.410361 2.707414 14 C 1.376989 2.411267 2.113893 3.361031 2.926851 15 H 2.135430 2.737619 3.054551 3.801626 2.887413 16 H 2.124447 3.377089 2.421759 4.227785 3.711652 6 7 8 9 10 6 H 0.000000 7 H 1.813060 0.000000 8 C 2.109919 2.119890 0.000000 9 H 2.414774 3.019115 1.076648 0.000000 10 H 3.031414 2.430673 1.074891 1.815178 0.000000 11 C 2.521946 2.505655 2.971573 3.674331 3.591666 12 H 2.349935 3.038991 2.996769 3.398017 3.837367 13 H 2.822893 2.662790 3.750909 4.491026 4.339215 14 C 3.518146 3.651551 2.173544 2.436028 2.509146 15 H 3.146976 3.791864 2.391097 2.380170 3.091075 16 H 4.316769 4.434817 2.646307 2.646552 2.726522 11 12 13 14 15 11 C 0.000000 12 H 1.072068 0.000000 13 H 1.076561 1.804778 0.000000 14 C 2.827308 2.690844 3.895752 0.000000 15 H 2.670656 2.135421 3.712551 1.072225 0.000000 16 H 3.899272 3.729919 4.963017 1.076608 1.801638 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 1.271794 0.750611 0.269219 2 6 0 1.332289 -0.637970 0.299755 3 1 0 1.779541 1.308066 1.039830 4 1 0 1.879063 -1.112735 1.099461 5 6 0 -1.526847 -0.726907 0.186297 6 1 0 -2.013057 -1.195563 -0.651019 7 1 0 -1.481493 -1.321682 1.077772 8 6 0 -1.526070 0.638410 0.271556 9 1 0 -2.078264 1.210318 -0.454511 10 1 0 -1.424391 1.103200 1.235414 11 6 0 0.492265 -1.415137 -0.462959 12 1 0 0.196207 -1.110790 -1.447364 13 1 0 0.476836 -2.480021 -0.305576 14 6 0 0.349011 1.408091 -0.513271 15 1 0 0.065151 1.020465 -1.471829 16 1 0 0.245755 2.476157 -0.425768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4564268 3.6119662 2.3505355 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 227.3736202928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.13D-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= 0.999589 0.003937 0.000573 -0.028405 Ang= 3.29 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591263. 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(RHF) = -232.878978173 A.U. after 16 cycles NFock= 16 Conv=0.65D-09 -V/T= 2.0004 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 0.001094844 -0.003689634 -0.000013378 2 6 -0.002573279 0.003620321 0.000897317 3 1 -0.000248260 0.000917768 -0.000513916 4 1 0.000780855 -0.001002742 -0.000560238 5 6 -0.002978746 0.013284344 -0.000473910 6 1 -0.000587771 0.000863731 0.000603756 7 1 -0.000959872 0.000030466 -0.000740689 8 6 0.006491215 -0.012126632 0.002664730 9 1 -0.001234581 -0.000676634 0.000063677 10 1 0.001296629 -0.000221688 -0.001102841 11 6 -0.000816591 0.001012978 -0.000430921 12 1 0.000265461 -0.000538559 0.000440785 13 1 0.000472205 0.000147275 -0.000423068 14 6 -0.000676474 -0.001804029 -0.000592198 15 1 -0.000068003 0.000322733 0.000232274 16 1 -0.000257633 -0.000139698 -0.000051378 ------------------------------------------------------------------- Cartesian Forces: Max 0.013284344 RMS 0.003011565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014654419 RMS 0.001699916 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 18 20 21 24 27 28 30 31 32 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 --- -0.14417 0.00212 0.01018 0.01290 0.01535 Eigenvalues --- 0.01915 0.01999 0.02916 0.03000 0.03254 Eigenvalues --- 0.03503 0.04152 0.04262 0.05078 0.05352 Eigenvalues --- 0.05982 0.06183 0.06609 0.07194 0.07377 Eigenvalues --- 0.07875 0.08238 0.08643 0.09592 0.11131 Eigenvalues --- 0.13885 0.17833 0.18640 0.30252 0.30683 Eigenvalues --- 0.30867 0.30998 0.31270 0.31640 0.32271 Eigenvalues --- 0.40866 0.41190 0.41256 0.42202 0.48574 Eigenvalues --- 0.49961 0.52444 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R3 R8 1 -0.58099 -0.57591 -0.25048 0.21282 0.20594 R5 D20 D18 A22 A28 1 0.19739 0.13335 -0.12843 0.09975 0.09818 RFO step: Lambda0=1.238811812D-06 Lambda=-1.06766193D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04102791 RMS(Int)= 0.00090043 Iteration 2 RMS(Cart)= 0.00109327 RMS(Int)= 0.00028847 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00028847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62716 0.00391 0.00000 0.00533 0.00546 2.63262 R2 2.03741 -0.00074 0.00000 -0.00179 -0.00179 2.03562 R3 2.60213 0.00060 0.00000 0.00104 0.00113 2.60326 R4 2.03871 -0.00108 0.00000 -0.00311 -0.00311 2.03560 R5 2.59888 0.00111 0.00000 0.00353 0.00357 2.60245 R6 2.03278 -0.00004 0.00000 -0.00070 -0.00070 2.03209 R7 2.02698 0.00008 0.00000 0.00033 0.00033 2.02732 R8 2.58510 0.01465 0.00000 0.02977 0.02965 2.61475 R9 4.21371 0.00041 0.00000 -0.03738 -0.03738 4.17633 R10 2.03457 -0.00098 0.00000 -0.00279 -0.00279 2.03178 R11 2.03125 -0.00114 0.00000 -0.00367 -0.00367 2.02758 R12 4.10740 0.00168 0.00000 0.04071 0.04062 4.14802 R13 2.02592 -0.00007 0.00000 0.00003 0.00003 2.02594 R14 2.03441 -0.00010 0.00000 -0.00025 -0.00025 2.03415 R15 2.02621 0.00000 0.00000 -0.00012 -0.00012 2.02609 R16 2.03449 0.00003 0.00000 -0.00015 -0.00015 2.03434 A1 2.07173 -0.00091 0.00000 -0.00562 -0.00575 2.06598 A2 2.11595 0.00055 0.00000 0.00297 0.00300 2.11895 A3 2.06563 0.00047 0.00000 0.00527 0.00527 2.07090 A4 2.06904 -0.00106 0.00000 -0.00475 -0.00480 2.06424 A5 2.12430 0.00059 0.00000 -0.00251 -0.00251 2.12179 A6 2.06234 0.00059 0.00000 0.00836 0.00834 2.07067 A7 2.00916 -0.00047 0.00000 -0.00282 -0.00286 2.00630 A8 2.07556 0.00069 0.00000 0.00506 0.00510 2.08066 A9 1.61898 0.00003 0.00000 -0.01164 -0.01112 1.60786 A10 2.09624 0.00014 0.00000 -0.00515 -0.00503 2.09121 A11 1.60336 -0.00016 0.00000 0.01278 0.01331 1.61667 A12 1.90253 -0.00069 0.00000 0.00429 0.00304 1.90558 A13 2.08041 0.00084 0.00000 0.00275 0.00274 2.08315 A14 2.08003 0.00036 0.00000 0.00631 0.00641 2.08644 A15 1.90859 -0.00132 0.00000 -0.00184 -0.00320 1.90539 A16 2.00815 -0.00075 0.00000 -0.00327 -0.00330 2.00485 A17 1.58164 0.00031 0.00000 0.01322 0.01377 1.59541 A18 1.65997 0.00006 0.00000 -0.02355 -0.02298 1.63699 A19 1.78973 0.00094 0.00000 0.00425 0.00360 1.79334 A20 2.11472 -0.00031 0.00000 -0.00755 -0.00750 2.10722 A21 2.07905 0.00025 0.00000 0.00471 0.00476 2.08380 A22 1.50042 -0.00057 0.00000 0.00622 0.00630 1.50672 A23 1.82323 -0.00047 0.00000 -0.00331 -0.00289 1.82034 A24 1.99444 0.00005 0.00000 -0.00104 -0.00108 1.99337 A25 1.77609 0.00088 0.00000 0.01272 0.01223 1.78832 A26 2.10926 -0.00056 0.00000 -0.00469 -0.00453 2.10473 A27 2.08492 0.00019 0.00000 0.00113 0.00104 2.08596 A28 1.53719 -0.00043 0.00000 -0.01942 -0.01952 1.51766 A29 1.81236 -0.00027 0.00000 0.00590 0.00631 1.81867 A30 1.98878 0.00023 0.00000 0.00305 0.00306 1.99183 D1 0.00898 0.00000 0.00000 -0.00515 -0.00524 0.00374 D2 2.89606 0.00062 0.00000 0.00105 0.00068 2.89673 D3 -2.86816 -0.00054 0.00000 -0.01729 -0.01713 -2.88529 D4 0.01892 0.00008 0.00000 -0.01109 -0.01121 0.00770 D5 1.03161 0.00018 0.00000 -0.01597 -0.01656 1.01505 D6 -0.62369 0.00029 0.00000 0.00057 0.00041 -0.62328 D7 3.01200 0.00055 0.00000 0.00087 0.00055 3.01255 D8 -1.84642 -0.00016 0.00000 -0.02647 -0.02687 -1.87329 D9 2.78146 -0.00005 0.00000 -0.00993 -0.00990 2.77156 D10 0.13396 0.00021 0.00000 -0.00964 -0.00975 0.12421 D11 -0.99023 -0.00026 0.00000 -0.01416 -0.01372 -1.00395 D12 0.63096 -0.00045 0.00000 -0.00601 -0.00592 0.62505 D13 -2.99099 -0.00047 0.00000 -0.01542 -0.01510 -3.00609 D14 1.89779 0.00012 0.00000 -0.00982 -0.00964 1.88815 D15 -2.76420 -0.00007 0.00000 -0.00167 -0.00183 -2.76603 D16 -0.10297 -0.00008 0.00000 -0.01108 -0.01101 -0.11398 D17 0.08614 -0.00029 0.00000 -0.05843 -0.05844 0.02770 D18 2.70756 0.00042 0.00000 -0.04724 -0.04691 2.66066 D19 -1.69569 -0.00023 0.00000 -0.07497 -0.07480 -1.77049 D20 -2.56241 -0.00097 0.00000 -0.05114 -0.05146 -2.61388 D21 0.05901 -0.00025 0.00000 -0.03995 -0.03993 0.01908 D22 1.93894 -0.00090 0.00000 -0.06768 -0.06782 1.87112 D23 1.90809 -0.00036 0.00000 -0.06759 -0.06777 1.84032 D24 -1.75367 0.00035 0.00000 -0.05640 -0.05624 -1.80991 D25 0.12626 -0.00030 0.00000 -0.08413 -0.08413 0.04213 D26 2.88676 0.00013 0.00000 0.07471 0.07481 2.96157 D27 0.77404 0.00053 0.00000 0.08089 0.08091 0.85495 D28 -1.21637 0.00064 0.00000 0.08052 0.08055 -1.13582 D29 -1.38474 -0.00035 0.00000 0.07208 0.07211 -1.31263 D30 2.78573 0.00005 0.00000 0.07825 0.07821 2.86394 D31 0.79532 0.00016 0.00000 0.07789 0.07786 0.87318 D32 0.75891 -0.00045 0.00000 0.07310 0.07326 0.83217 D33 -1.35381 -0.00005 0.00000 0.07927 0.07936 -1.27445 D34 2.93896 0.00006 0.00000 0.07891 0.07901 3.01797 D35 -0.98806 0.00096 0.00000 0.07994 0.07983 -0.90822 D36 1.12622 0.00036 0.00000 0.07190 0.07176 1.19798 D37 3.11947 0.00047 0.00000 0.07054 0.07036 -3.09335 D38 -3.10676 0.00022 0.00000 0.07185 0.07182 -3.03494 D39 -0.99249 -0.00038 0.00000 0.06382 0.06374 -0.92874 D40 1.00077 -0.00026 0.00000 0.06245 0.06234 1.06312 D41 1.16531 0.00094 0.00000 0.07504 0.07512 1.24043 D42 -3.00360 0.00034 0.00000 0.06700 0.06705 -2.93655 D43 -1.01034 0.00045 0.00000 0.06564 0.06565 -0.94469 Item Value Threshold Converged? Maximum Force 0.014654 0.000015 NO RMS Force 0.001700 0.000010 NO Maximum Displacement 0.163562 0.000060 NO RMS Displacement 0.040981 0.000040 NO Predicted change in Energy=-6.085242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294163 -0.075346 0.545281 2 6 0 -0.804034 1.221036 0.530807 3 1 0 -0.904446 -0.860834 0.958714 4 1 0 -1.787729 1.386985 0.937201 5 6 0 1.532893 2.144651 1.876145 6 1 0 2.139572 2.910319 1.426659 7 1 0 0.856078 2.489920 2.633530 8 6 0 2.006291 0.845132 1.917042 9 1 0 2.982394 0.627090 1.522484 10 1 0 1.677869 0.186751 2.697996 11 6 0 0.003068 2.310577 0.289865 12 1 0 0.816459 2.246782 -0.405610 13 1 0 -0.398151 3.302164 0.410160 14 6 0 1.043364 -0.323166 0.327688 15 1 0 1.602084 0.270566 -0.368620 16 1 0 1.426998 -1.319856 0.463134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393121 0.000000 3 H 1.077201 2.127761 0.000000 4 H 2.126676 1.077195 2.415231 0.000000 5 C 3.168236 2.850303 3.976838 3.533015 0.000000 6 H 3.951467 3.510135 4.868944 4.240731 1.075335 7 H 3.502061 2.964369 4.139082 3.329220 1.072810 8 C 2.832155 3.156086 3.507293 3.955790 1.383664 9 H 3.490584 3.958944 4.199915 4.865600 2.128173 10 H 2.931175 3.453447 3.284949 4.068332 2.128339 11 C 2.417895 1.377159 3.365826 2.116370 2.210018 12 H 2.744076 2.134252 3.805282 3.053553 2.393765 13 H 3.381812 2.123769 4.229397 2.424172 2.686611 14 C 1.377585 2.416339 2.116895 3.363214 2.954230 15 H 2.133219 2.738935 3.053616 3.800314 2.925056 16 H 2.125547 3.382043 2.427331 4.229207 3.743076 6 7 8 9 10 6 H 0.000000 7 H 1.811251 0.000000 8 C 2.126790 2.131120 0.000000 9 H 2.435706 3.037396 1.075172 0.000000 10 H 3.040936 2.446238 1.072948 1.810391 0.000000 11 C 2.493319 2.500511 2.967850 3.637288 3.621421 12 H 2.355444 3.049107 2.962268 3.321479 3.823365 13 H 2.761675 2.678844 3.753537 4.452120 4.387465 14 C 3.586758 3.642174 2.195038 2.467866 2.506187 15 H 3.237316 3.807224 2.391184 2.368257 3.068697 16 H 4.396649 4.421646 2.671441 2.707781 2.706918 11 12 13 14 15 11 C 0.000000 12 H 1.072082 0.000000 13 H 1.076427 1.804049 0.000000 14 C 2.832004 2.682134 3.902280 0.000000 15 H 2.674340 2.126970 3.714570 1.072161 0.000000 16 H 3.903542 3.721341 4.969612 1.076528 1.803306 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 1.300599 0.710637 0.278541 2 6 0 1.314419 -0.682373 0.289362 3 1 0 1.836386 1.233887 1.052817 4 1 0 1.857931 -1.181151 1.074323 5 6 0 -1.534805 -0.701435 0.213270 6 1 0 -2.043597 -1.207872 -0.587353 7 1 0 -1.470007 -1.254849 1.130034 8 6 0 -1.531187 0.681906 0.242954 9 1 0 -2.058085 1.226847 -0.519550 10 1 0 -1.445669 1.190679 1.183727 11 6 0 0.438411 -1.418071 -0.477403 12 1 0 0.144062 -1.078691 -1.450819 13 1 0 0.392990 -2.485940 -0.349785 14 6 0 0.402570 1.413657 -0.494148 15 1 0 0.108818 1.047975 -1.458262 16 1 0 0.337129 2.483191 -0.390583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4386830 3.5955763 2.3341288 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 226.8649116849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.13D-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= 0.999904 -0.001576 -0.000267 0.013752 Ang= -1.59 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591179. 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(RHF) = -232.879566445 A.U. after 14 cycles NFock= 14 Conv=0.39D-09 -V/T= 2.0006 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 0.000290177 0.000097724 0.000136575 2 6 0.000092354 0.000058731 0.000114284 3 1 -0.000099959 0.000067013 -0.000059879 4 1 -0.000075890 -0.000012820 -0.000071219 5 6 0.000110851 -0.000800112 -0.000086439 6 1 -0.000013543 0.000080600 0.000204903 7 1 -0.000085424 -0.000258690 -0.000031733 8 6 -0.000130831 0.000960322 -0.000000482 9 1 -0.000033077 0.000076292 -0.000182570 10 1 0.000063143 -0.000008165 0.000063426 11 6 0.000051885 -0.000187476 0.000033798 12 1 -0.000066608 -0.000130849 -0.000023962 13 1 0.000148758 0.000074728 -0.000059456 14 6 -0.000183710 0.000042196 -0.000101019 15 1 0.000008978 -0.000060054 -0.000010884 16 1 -0.000077105 0.000000561 0.000074657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960322 RMS 0.000208737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960619 RMS 0.000122067 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 9 10 12 17 20 21 22 23 24 27 28 29 30 31 32 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 --- -0.14443 0.00181 0.01106 0.01289 0.01670 Eigenvalues --- 0.01938 0.02027 0.02897 0.02988 0.03262 Eigenvalues --- 0.03519 0.04127 0.04197 0.05088 0.05375 Eigenvalues --- 0.05999 0.06193 0.06574 0.07171 0.07330 Eigenvalues --- 0.07941 0.08024 0.08649 0.09568 0.11145 Eigenvalues --- 0.13885 0.17939 0.18639 0.30252 0.30692 Eigenvalues --- 0.30869 0.31009 0.31280 0.31685 0.32525 Eigenvalues --- 0.40866 0.41192 0.41259 0.42241 0.48932 Eigenvalues --- 0.50095 0.52746 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R3 R8 1 0.58280 0.57312 0.24906 -0.21622 -0.20675 R5 D20 D18 A22 A28 1 -0.19633 -0.13178 0.12756 -0.10329 -0.09721 RFO step: Lambda0=2.199717112D-07 Lambda=-9.75887616D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02399439 RMS(Int)= 0.00030931 Iteration 2 RMS(Cart)= 0.00038092 RMS(Int)= 0.00009881 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63262 -0.00020 0.00000 -0.00084 -0.00079 2.63183 R2 2.03562 -0.00002 0.00000 -0.00008 -0.00008 2.03554 R3 2.60326 -0.00020 0.00000 -0.00168 -0.00165 2.60160 R4 2.03560 0.00004 0.00000 0.00019 0.00019 2.03580 R5 2.60245 -0.00019 0.00000 -0.00012 -0.00010 2.60235 R6 2.03209 -0.00004 0.00000 -0.00013 -0.00013 2.03196 R7 2.02732 -0.00005 0.00000 0.00008 0.00008 2.02740 R8 2.61475 -0.00096 0.00000 -0.00401 -0.00406 2.61069 R9 4.17633 -0.00011 0.00000 -0.02223 -0.02226 4.15407 R10 2.03178 0.00002 0.00000 0.00036 0.00036 2.03214 R11 2.02758 0.00003 0.00000 -0.00002 -0.00002 2.02756 R12 4.14802 0.00005 0.00000 0.01571 0.01569 4.16372 R13 2.02594 -0.00003 0.00000 -0.00001 -0.00001 2.02593 R14 2.03415 0.00001 0.00000 0.00011 0.00011 2.03426 R15 2.02609 -0.00002 0.00000 -0.00018 -0.00018 2.02591 R16 2.03434 -0.00002 0.00000 -0.00013 -0.00013 2.03421 A1 2.06598 -0.00011 0.00000 -0.00245 -0.00246 2.06352 A2 2.11895 -0.00002 0.00000 0.00067 0.00065 2.11960 A3 2.07090 0.00014 0.00000 0.00274 0.00274 2.07364 A4 2.06424 0.00001 0.00000 0.00041 0.00040 2.06464 A5 2.12179 -0.00006 0.00000 -0.00303 -0.00305 2.11874 A6 2.07067 0.00005 0.00000 0.00219 0.00220 2.07287 A7 2.00630 0.00004 0.00000 -0.00077 -0.00080 2.00550 A8 2.08066 -0.00003 0.00000 0.00270 0.00272 2.08338 A9 1.60786 -0.00002 0.00000 -0.00444 -0.00425 1.60361 A10 2.09121 -0.00004 0.00000 -0.00563 -0.00560 2.08562 A11 1.61667 0.00000 0.00000 0.01086 0.01106 1.62773 A12 1.90558 0.00008 0.00000 0.00133 0.00088 1.90645 A13 2.08315 -0.00003 0.00000 0.00026 0.00027 2.08341 A14 2.08644 -0.00001 0.00000 0.00069 0.00071 2.08715 A15 1.90539 0.00002 0.00000 0.00002 -0.00044 1.90495 A16 2.00485 0.00004 0.00000 0.00120 0.00121 2.00606 A17 1.59541 0.00000 0.00000 0.01007 0.01025 1.60566 A18 1.63699 -0.00003 0.00000 -0.01432 -0.01414 1.62285 A19 1.79334 -0.00003 0.00000 -0.00275 -0.00295 1.79038 A20 2.10722 0.00001 0.00000 -0.00281 -0.00280 2.10443 A21 2.08380 0.00001 0.00000 0.00283 0.00285 2.08665 A22 1.50672 0.00003 0.00000 0.00813 0.00813 1.51485 A23 1.82034 -0.00001 0.00000 -0.00172 -0.00156 1.81878 A24 1.99337 -0.00002 0.00000 -0.00179 -0.00180 1.99157 A25 1.78832 -0.00005 0.00000 0.00267 0.00248 1.79080 A26 2.10473 0.00000 0.00000 0.00006 0.00008 2.10481 A27 2.08596 -0.00001 0.00000 -0.00001 0.00001 2.08597 A28 1.51766 0.00003 0.00000 -0.00527 -0.00528 1.51239 A29 1.81867 0.00002 0.00000 0.00162 0.00176 1.82043 A30 1.99183 0.00001 0.00000 0.00022 0.00021 1.99205 D1 0.00374 0.00000 0.00000 -0.00284 -0.00284 0.00090 D2 2.89673 0.00001 0.00000 -0.00451 -0.00459 2.89214 D3 -2.88529 -0.00006 0.00000 -0.00756 -0.00748 -2.89277 D4 0.00770 -0.00005 0.00000 -0.00923 -0.00922 -0.00152 D5 1.01505 0.00000 0.00000 -0.00532 -0.00548 1.00957 D6 -0.62328 0.00000 0.00000 -0.00068 -0.00072 -0.62401 D7 3.01255 -0.00001 0.00000 -0.00137 -0.00147 3.01108 D8 -1.87329 -0.00003 0.00000 -0.00932 -0.00941 -1.88270 D9 2.77156 -0.00003 0.00000 -0.00468 -0.00465 2.76691 D10 0.12421 -0.00004 0.00000 -0.00537 -0.00540 0.11881 D11 -1.00395 0.00001 0.00000 -0.00836 -0.00819 -1.01214 D12 0.62505 0.00003 0.00000 -0.00107 -0.00103 0.62401 D13 -3.00609 0.00004 0.00000 -0.00564 -0.00553 -3.01162 D14 1.88815 0.00002 0.00000 -0.01028 -0.01020 1.87796 D15 -2.76603 0.00004 0.00000 -0.00300 -0.00304 -2.76907 D16 -0.11398 0.00005 0.00000 -0.00757 -0.00754 -0.12152 D17 0.02770 -0.00009 0.00000 -0.03398 -0.03398 -0.00628 D18 2.66066 -0.00007 0.00000 -0.02895 -0.02884 2.63181 D19 -1.77049 -0.00010 0.00000 -0.04667 -0.04661 -1.81710 D20 -2.61388 -0.00005 0.00000 -0.02557 -0.02569 -2.63957 D21 0.01908 -0.00003 0.00000 -0.02055 -0.02055 -0.00147 D22 1.87112 -0.00005 0.00000 -0.03827 -0.03832 1.83279 D23 1.84032 -0.00008 0.00000 -0.03730 -0.03735 1.80297 D24 -1.80991 -0.00006 0.00000 -0.03227 -0.03222 -1.84213 D25 0.04213 -0.00009 0.00000 -0.04999 -0.04999 -0.00786 D26 2.96157 0.00011 0.00000 0.04828 0.04829 3.00985 D27 0.85495 0.00009 0.00000 0.04950 0.04951 0.90446 D28 -1.13582 0.00010 0.00000 0.04939 0.04940 -1.08641 D29 -1.31263 0.00014 0.00000 0.04788 0.04787 -1.26476 D30 2.86394 0.00013 0.00000 0.04910 0.04909 2.91303 D31 0.87318 0.00013 0.00000 0.04899 0.04898 0.92216 D32 0.83217 0.00013 0.00000 0.04690 0.04693 0.87910 D33 -1.27445 0.00011 0.00000 0.04813 0.04816 -1.22629 D34 3.01797 0.00012 0.00000 0.04802 0.04805 3.06602 D35 -0.90822 0.00003 0.00000 0.04343 0.04340 -0.86482 D36 1.19798 0.00003 0.00000 0.04249 0.04246 1.24044 D37 -3.09335 0.00005 0.00000 0.04147 0.04144 -3.05191 D38 -3.03494 0.00005 0.00000 0.03887 0.03884 -2.99610 D39 -0.92874 0.00005 0.00000 0.03792 0.03790 -0.89085 D40 1.06312 0.00007 0.00000 0.03690 0.03687 1.09999 D41 1.24043 0.00002 0.00000 0.03764 0.03766 1.27810 D42 -2.93655 0.00002 0.00000 0.03670 0.03672 -2.89983 D43 -0.94469 0.00004 0.00000 0.03567 0.03570 -0.90900 Item Value Threshold Converged? Maximum Force 0.000961 0.000015 NO RMS Force 0.000122 0.000010 NO Maximum Displacement 0.076116 0.000060 NO RMS Displacement 0.023997 0.000040 NO Predicted change in Energy=-5.108183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299723 -0.072305 0.551642 2 6 0 -0.800992 1.226849 0.528072 3 1 0 -0.917369 -0.849239 0.970162 4 1 0 -1.785106 1.401849 0.929899 5 6 0 1.516067 2.141335 1.885439 6 1 0 2.107606 2.933175 1.462033 7 1 0 0.826576 2.450173 2.647173 8 6 0 2.020160 0.855218 1.905102 9 1 0 2.994198 0.664125 1.491418 10 1 0 1.718148 0.179709 2.682067 11 6 0 0.017637 2.307352 0.285625 12 1 0 0.834034 2.228916 -0.404801 13 1 0 -0.373596 3.304517 0.392489 14 6 0 1.034410 -0.331426 0.331923 15 1 0 1.594918 0.251847 -0.371599 16 1 0 1.411577 -1.329322 0.475835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392705 0.000000 3 H 1.077159 2.125824 0.000000 4 H 2.126633 1.077297 2.412879 0.000000 5 C 3.158531 2.836811 3.962686 3.515344 0.000000 6 H 3.956888 3.499112 4.868169 4.216792 1.075268 7 H 3.467376 2.938723 4.091433 3.296801 1.072854 8 C 2.841481 3.161206 3.522551 3.966090 1.381518 9 H 3.503631 3.955777 4.226386 4.868397 2.126564 10 H 2.945169 3.475955 3.306856 4.103231 2.126836 11 C 2.415419 1.377106 3.362572 2.117759 2.198241 12 H 2.737847 2.132534 3.799075 3.053745 2.391242 13 H 3.381378 2.125502 4.228839 2.429262 2.674457 14 C 1.376710 2.415656 2.117763 3.363255 2.959722 15 H 2.132397 2.738690 3.053572 3.800127 2.944589 16 H 2.124709 3.381154 2.428751 4.228978 3.747448 6 7 8 9 10 6 H 0.000000 7 H 1.810769 0.000000 8 C 2.126467 2.125838 0.000000 9 H 2.436288 3.037157 1.075362 0.000000 10 H 3.036732 2.439492 1.072939 1.811245 0.000000 11 C 2.478622 2.500338 2.956602 3.607500 3.627883 12 H 2.367074 3.059992 2.937617 3.272694 3.809155 13 H 2.727304 2.693310 3.743946 4.418298 4.402498 14 C 3.617530 3.625033 2.203343 2.485221 2.500386 15 H 3.288553 3.812606 2.393378 2.366177 3.057003 16 H 4.430116 4.397899 2.680559 2.740425 2.690468 11 12 13 14 15 11 C 0.000000 12 H 1.072075 0.000000 13 H 1.076486 1.803042 0.000000 14 C 2.828271 2.671753 3.899517 0.000000 15 H 2.672987 2.118690 3.711829 1.072064 0.000000 16 H 3.899314 3.710813 4.966514 1.076459 1.803290 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 1.309268 0.691515 0.285511 2 6 0 1.304056 -0.701179 0.283535 3 1 0 1.852069 1.197902 1.066030 4 1 0 1.842084 -1.214953 1.062721 5 6 0 -1.532222 -0.686609 0.230523 6 1 0 -2.056386 -1.216459 -0.544533 7 1 0 -1.453196 -1.211597 1.162810 8 6 0 -1.531579 0.694900 0.225627 9 1 0 -2.050401 1.219793 -0.556494 10 1 0 -1.453493 1.227878 1.153548 11 6 0 0.413695 -1.414139 -0.488064 12 1 0 0.122384 -1.056349 -1.455777 13 1 0 0.353104 -2.483267 -0.377986 14 6 0 0.426173 1.414102 -0.484776 15 1 0 0.133210 1.062313 -1.454177 16 1 0 0.374277 2.483196 -0.370279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4460636 3.5991728 2.3381613 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 226.9994682022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-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= 0.999983 -0.000901 -0.000133 0.005789 Ang= -0.67 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591179. 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(RHF) = -232.879598987 A.U. after 13 cycles NFock= 13 Conv=0.87D-09 -V/T= 2.0006 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 -0.000591329 0.000044274 0.000130751 2 6 -0.000211002 -0.000020737 0.000158254 3 1 0.000155607 -0.000197011 -0.000009358 4 1 0.000046078 0.000099048 -0.000120157 5 6 -0.000522805 0.001323060 0.000192634 6 1 -0.000047912 -0.000024142 -0.000131916 7 1 0.000009099 0.000190563 0.000003412 8 6 0.000349866 -0.001548473 0.000030990 9 1 -0.000096909 -0.000033795 -0.000037421 10 1 0.000142213 0.000002222 -0.000038738 11 6 0.000204921 0.000374649 -0.000135192 12 1 0.000002000 0.000043787 -0.000047092 13 1 -0.000086978 -0.000045519 0.000092359 14 6 0.000597299 -0.000212622 -0.000194063 15 1 0.000048845 0.000004536 0.000011258 16 1 0.000001008 0.000000159 0.000094276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548473 RMS 0.000349840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001579214 RMS 0.000197957 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 9 10 12 16 17 21 22 23 26 27 28 29 30 31 32 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14619 0.00216 0.00599 0.01279 0.01649 Eigenvalues --- 0.01907 0.02001 0.02932 0.03012 0.03280 Eigenvalues --- 0.03519 0.04169 0.04389 0.05063 0.05392 Eigenvalues --- 0.05993 0.06173 0.06556 0.07201 0.07417 Eigenvalues --- 0.07983 0.08074 0.08649 0.09927 0.11222 Eigenvalues --- 0.13913 0.17758 0.18639 0.30252 0.30699 Eigenvalues --- 0.30874 0.31018 0.31283 0.31682 0.32837 Eigenvalues --- 0.40866 0.41193 0.41263 0.42334 0.49614 Eigenvalues --- 0.50060 0.53923 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R3 R8 1 -0.59064 -0.56743 -0.24582 0.21576 0.20630 R5 D18 D20 A22 D12 1 0.19550 -0.13356 0.12792 0.11197 0.09445 RFO step: Lambda0=1.406674577D-06 Lambda=-1.47222295D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00411963 RMS(Int)= 0.00001040 Iteration 2 RMS(Cart)= 0.00001180 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63183 0.00045 0.00000 0.00065 0.00065 2.63248 R2 2.03554 0.00005 0.00000 0.00012 0.00012 2.03566 R3 2.60160 0.00058 0.00000 0.00096 0.00096 2.60256 R4 2.03580 -0.00007 0.00000 -0.00016 -0.00016 2.03564 R5 2.60235 0.00035 0.00000 0.00027 0.00027 2.60263 R6 2.03196 0.00001 0.00000 -0.00004 -0.00004 2.03193 R7 2.02740 0.00005 0.00000 0.00004 0.00004 2.02744 R8 2.61069 0.00158 0.00000 0.00244 0.00244 2.61313 R9 4.15407 0.00000 0.00000 0.00676 0.00676 4.16083 R10 2.03214 -0.00007 0.00000 -0.00020 -0.00020 2.03194 R11 2.02756 -0.00007 0.00000 -0.00011 -0.00011 2.02745 R12 4.16372 -0.00012 0.00000 -0.00199 -0.00199 4.16172 R13 2.02593 0.00003 0.00000 0.00002 0.00002 2.02595 R14 2.03426 0.00000 0.00000 -0.00004 -0.00004 2.03423 R15 2.02591 0.00002 0.00000 0.00003 0.00003 2.02594 R16 2.03421 0.00001 0.00000 0.00001 0.00001 2.03422 A1 2.06352 0.00023 0.00000 0.00180 0.00180 2.06532 A2 2.11960 0.00004 0.00000 0.00033 0.00033 2.11993 A3 2.07364 -0.00026 0.00000 -0.00223 -0.00223 2.07141 A4 2.06464 0.00008 0.00000 0.00073 0.00073 2.06537 A5 2.11874 0.00009 0.00000 0.00117 0.00117 2.11991 A6 2.07287 -0.00016 0.00000 -0.00150 -0.00150 2.07137 A7 2.00550 -0.00005 0.00000 0.00026 0.00026 2.00576 A8 2.08338 0.00003 0.00000 -0.00078 -0.00078 2.08260 A9 1.60361 -0.00004 0.00000 -0.00156 -0.00156 1.60205 A10 2.08562 0.00006 0.00000 0.00217 0.00217 2.08779 A11 1.62773 0.00003 0.00000 -0.00130 -0.00129 1.62644 A12 1.90645 -0.00008 0.00000 -0.00060 -0.00061 1.90584 A13 2.08341 0.00004 0.00000 -0.00074 -0.00074 2.08267 A14 2.08715 0.00001 0.00000 0.00068 0.00068 2.08782 A15 1.90495 0.00000 0.00000 0.00081 0.00080 1.90574 A16 2.00606 -0.00004 0.00000 -0.00027 -0.00027 2.00580 A17 1.60566 -0.00009 0.00000 -0.00366 -0.00366 1.60200 A18 1.62285 0.00005 0.00000 0.00343 0.00343 1.62628 A19 1.79038 -0.00003 0.00000 0.00005 0.00004 1.79043 A20 2.10443 -0.00002 0.00000 0.00094 0.00094 2.10537 A21 2.08665 0.00000 0.00000 -0.00117 -0.00117 2.08549 A22 1.51485 0.00005 0.00000 -0.00168 -0.00168 1.51317 A23 1.81878 0.00000 0.00000 0.00024 0.00025 1.81902 A24 1.99157 0.00002 0.00000 0.00097 0.00097 1.99254 A25 1.79080 -0.00006 0.00000 -0.00048 -0.00048 1.79032 A26 2.10481 0.00000 0.00000 0.00056 0.00056 2.10537 A27 2.08597 0.00004 0.00000 -0.00047 -0.00047 2.08550 A28 1.51239 0.00002 0.00000 0.00047 0.00047 1.51286 A29 1.82043 -0.00003 0.00000 -0.00121 -0.00121 1.81922 A30 1.99205 0.00000 0.00000 0.00057 0.00057 1.99262 D1 0.00090 -0.00004 0.00000 -0.00072 -0.00072 0.00018 D2 2.89214 -0.00001 0.00000 0.00088 0.00088 2.89302 D3 -2.89277 -0.00002 0.00000 0.00001 0.00001 -2.89276 D4 -0.00152 0.00001 0.00000 0.00160 0.00160 0.00008 D5 1.00957 0.00004 0.00000 0.00072 0.00072 1.01029 D6 -0.62401 0.00006 0.00000 0.00030 0.00030 -0.62370 D7 3.01108 -0.00002 0.00000 -0.00138 -0.00138 3.00970 D8 -1.88270 -0.00001 0.00000 0.00090 0.00089 -1.88180 D9 2.76691 0.00001 0.00000 0.00048 0.00048 2.76739 D10 0.11881 -0.00007 0.00000 -0.00121 -0.00121 0.11761 D11 -1.01214 -0.00005 0.00000 0.00151 0.00151 -1.01063 D12 0.62401 -0.00002 0.00000 -0.00022 -0.00022 0.62380 D13 -3.01162 -0.00002 0.00000 0.00176 0.00176 -3.00985 D14 1.87796 0.00001 0.00000 0.00342 0.00342 1.88138 D15 -2.76907 0.00005 0.00000 0.00170 0.00170 -2.76738 D16 -0.12152 0.00004 0.00000 0.00367 0.00367 -0.11785 D17 -0.00628 0.00003 0.00000 0.00610 0.00610 -0.00018 D18 2.63181 0.00004 0.00000 0.00529 0.00529 2.63711 D19 -1.81710 0.00012 0.00000 0.01051 0.01051 -1.80659 D20 -2.63957 -0.00004 0.00000 0.00244 0.00243 -2.63713 D21 -0.00147 -0.00003 0.00000 0.00163 0.00163 0.00016 D22 1.83279 0.00005 0.00000 0.00684 0.00684 1.83964 D23 1.80297 -0.00006 0.00000 0.00336 0.00336 1.80633 D24 -1.84213 -0.00004 0.00000 0.00256 0.00256 -1.83957 D25 -0.00786 0.00003 0.00000 0.00777 0.00777 -0.00009 D26 3.00985 -0.00004 0.00000 -0.00953 -0.00953 3.00033 D27 0.90446 -0.00002 0.00000 -0.01012 -0.01012 0.89435 D28 -1.08641 -0.00006 0.00000 -0.01071 -0.01071 -1.09712 D29 -1.26476 -0.00009 0.00000 -0.00947 -0.00947 -1.27423 D30 2.91303 -0.00008 0.00000 -0.01006 -0.01006 2.90298 D31 0.92216 -0.00011 0.00000 -0.01065 -0.01065 0.91151 D32 0.87910 -0.00004 0.00000 -0.00785 -0.00785 0.87126 D33 -1.22629 -0.00002 0.00000 -0.00844 -0.00844 -1.23473 D34 3.06602 -0.00006 0.00000 -0.00903 -0.00903 3.05699 D35 -0.86482 0.00002 0.00000 -0.00622 -0.00622 -0.87104 D36 1.24044 0.00002 0.00000 -0.00556 -0.00557 1.23487 D37 -3.05191 0.00002 0.00000 -0.00492 -0.00492 -3.05683 D38 -2.99610 0.00002 0.00000 -0.00404 -0.00404 -3.00014 D39 -0.89085 0.00001 0.00000 -0.00339 -0.00339 -0.89423 D40 1.09999 0.00002 0.00000 -0.00274 -0.00274 1.09725 D41 1.27810 0.00006 0.00000 -0.00371 -0.00371 1.27439 D42 -2.89983 0.00006 0.00000 -0.00306 -0.00306 -2.90289 D43 -0.90900 0.00006 0.00000 -0.00241 -0.00241 -0.91141 Item Value Threshold Converged? Maximum Force 0.001579 0.000015 NO RMS Force 0.000198 0.000010 NO Maximum Displacement 0.015155 0.000060 NO RMS Displacement 0.004119 0.000040 NO Predicted change in Energy=-6.668084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299014 -0.072806 0.550240 2 6 0 -0.801634 1.226219 0.528019 3 1 0 -0.914638 -0.852135 0.967447 4 1 0 -1.786110 1.400474 0.929053 5 6 0 1.518961 2.142256 1.885180 6 1 0 2.112248 2.929259 1.455302 7 1 0 0.832070 2.458192 2.646382 8 6 0 2.018089 0.852862 1.907422 9 1 0 2.991465 0.657702 1.494348 10 1 0 1.713924 0.179798 2.685585 11 6 0 0.014652 2.308776 0.286017 12 1 0 0.831062 2.233634 -0.404774 13 1 0 -0.379224 3.304532 0.396079 14 6 0 1.035966 -0.330891 0.331274 15 1 0 1.597293 0.253520 -0.370673 16 1 0 1.413436 -1.328622 0.475576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393049 0.000000 3 H 1.077222 2.127303 0.000000 4 H 2.127324 1.077213 2.415613 0.000000 5 C 3.161265 2.840101 3.966234 3.519647 0.000000 6 H 3.955467 3.500130 4.868160 4.220346 1.075249 7 H 3.475502 2.945201 4.102203 3.304974 1.072876 8 C 2.840382 3.161168 3.520149 3.965982 1.382809 9 H 3.500320 3.955326 4.220767 4.867905 2.127186 10 H 2.945408 3.475359 3.305483 4.101913 2.128356 11 C 2.416636 1.377250 3.364414 2.116897 2.201817 12 H 2.740217 2.133233 3.801635 3.053332 2.392790 13 H 3.381806 2.124906 4.229776 2.426691 2.677949 14 C 1.377217 2.416624 2.116901 3.364384 2.960467 15 H 2.133202 2.740190 3.053331 3.801606 2.943184 16 H 2.124885 3.381789 2.426706 4.229740 3.747681 6 7 8 9 10 6 H 0.000000 7 H 1.810921 0.000000 8 C 2.127135 2.128330 0.000000 9 H 2.436087 3.038411 1.075258 0.000000 10 H 3.038387 2.443417 1.072879 1.810953 0.000000 11 C 2.480350 2.502363 2.960135 3.612136 3.630151 12 H 2.363306 3.059409 2.943096 3.279874 3.814185 13 H 2.733170 2.692097 3.747259 4.424189 4.403075 14 C 3.612534 3.630466 2.202289 2.480732 2.502640 15 H 3.280083 3.814285 2.392905 2.363341 3.059370 16 H 4.424676 4.403448 2.678556 2.733781 2.692538 11 12 13 14 15 11 C 0.000000 12 H 1.072084 0.000000 13 H 1.076467 1.803602 0.000000 14 C 2.830720 2.675919 3.901700 0.000000 15 H 2.675831 2.123470 3.715266 1.072079 0.000000 16 H 3.901691 3.715353 4.968508 1.076463 1.803639 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 1.307453 0.695796 0.284562 2 6 0 1.306527 -0.697253 0.284569 3 1 0 1.848251 1.206702 1.063613 4 1 0 1.846488 -1.208910 1.063694 5 6 0 -1.533003 -0.690641 0.228021 6 1 0 -2.051966 -1.216980 -0.552879 7 1 0 -1.457131 -1.220992 1.157556 8 6 0 -1.532365 0.692167 0.228065 9 1 0 -2.050685 1.219107 -0.552869 10 1 0 -1.455857 1.222425 1.157605 11 6 0 0.419529 -1.415496 -0.486261 12 1 0 0.126845 -1.061690 -1.455034 13 1 0 0.362818 -2.484362 -0.371845 14 6 0 0.421384 1.415223 -0.486172 15 1 0 0.128076 1.061780 -1.454884 16 1 0 0.366007 2.484144 -0.371656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4406881 3.5970618 2.3355835 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 226.9103311327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-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= 0.999999 0.000181 0.000149 -0.001364 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=19591165. 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(RHF) = -232.879605552 A.U. after 12 cycles NFock= 12 Conv=0.53D-09 -V/T= 2.0006 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 0.000003458 -0.000020687 0.000024806 2 6 0.000006284 0.000041606 0.000003635 3 1 -0.000022828 0.000031079 0.000002048 4 1 -0.000006123 -0.000043501 -0.000002937 5 6 0.000010397 -0.000016753 0.000012459 6 1 0.000000217 -0.000004792 -0.000007070 7 1 0.000000702 0.000000798 -0.000005493 8 6 -0.000005478 -0.000000597 0.000006000 9 1 -0.000011267 0.000006876 -0.000003191 10 1 0.000004384 0.000002133 -0.000007810 11 6 0.000003414 -0.000050930 -0.000016286 12 1 0.000011295 0.000006800 0.000002748 13 1 -0.000000990 -0.000001997 0.000004799 14 6 -0.000013072 0.000050219 -0.000018845 15 1 0.000017423 -0.000001018 0.000002043 16 1 0.000002181 0.000000764 0.000003094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050930 RMS 0.000016897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049397 RMS 0.000012123 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 9 10 12 16 17 21 22 23 26 27 28 29 30 31 32 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 --- -0.14628 0.00167 0.00938 0.01271 0.01655 Eigenvalues --- 0.01932 0.01997 0.02929 0.03026 0.03254 Eigenvalues --- 0.03519 0.04169 0.04399 0.05039 0.05393 Eigenvalues --- 0.05995 0.06161 0.06543 0.07186 0.07463 Eigenvalues --- 0.07975 0.08164 0.08657 0.10202 0.11205 Eigenvalues --- 0.13918 0.17713 0.18638 0.30253 0.30699 Eigenvalues --- 0.30878 0.31020 0.31285 0.31689 0.32875 Eigenvalues --- 0.40866 0.41195 0.41262 0.42330 0.49728 Eigenvalues --- 0.50097 0.54055 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R3 R8 1 -0.58835 -0.57070 -0.24462 0.21762 0.20658 R5 D18 D20 A22 D15 1 0.19616 -0.13324 0.12678 0.10940 0.09441 RFO step: Lambda0=1.314525155D-10 Lambda=-1.65573334D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047423 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 -0.00004 0.00000 -0.00013 -0.00013 2.63235 R2 2.03566 -0.00001 0.00000 -0.00005 -0.00005 2.03561 R3 2.60256 0.00000 0.00000 -0.00001 -0.00001 2.60255 R4 2.03564 0.00000 0.00000 -0.00002 -0.00002 2.03562 R5 2.60263 -0.00002 0.00000 -0.00010 -0.00010 2.60252 R6 2.03193 0.00000 0.00000 -0.00001 -0.00001 2.03192 R7 2.02744 0.00000 0.00000 -0.00003 -0.00003 2.02741 R8 2.61313 -0.00003 0.00000 -0.00014 -0.00014 2.61299 R9 4.16083 0.00000 0.00000 0.00112 0.00112 4.16195 R10 2.03194 -0.00001 0.00000 -0.00002 -0.00002 2.03192 R11 2.02745 -0.00001 0.00000 -0.00001 -0.00001 2.02743 R12 4.16172 -0.00002 0.00000 -0.00136 -0.00136 4.16037 R13 2.02595 0.00001 0.00000 -0.00001 -0.00001 2.02594 R14 2.03423 0.00000 0.00000 0.00000 0.00000 2.03423 R15 2.02594 0.00001 0.00000 0.00001 0.00001 2.02595 R16 2.03422 0.00000 0.00000 0.00002 0.00002 2.03424 A1 2.06532 -0.00003 0.00000 -0.00051 -0.00051 2.06481 A2 2.11993 -0.00001 0.00000 -0.00010 -0.00010 2.11984 A3 2.07141 0.00004 0.00000 0.00055 0.00055 2.07196 A4 2.06537 -0.00004 0.00000 -0.00058 -0.00058 2.06479 A5 2.11991 -0.00001 0.00000 0.00001 0.00001 2.11992 A6 2.07137 0.00005 0.00000 0.00060 0.00060 2.07197 A7 2.00576 0.00000 0.00000 0.00008 0.00008 2.00584 A8 2.08260 0.00000 0.00000 -0.00005 -0.00005 2.08255 A9 1.60205 0.00000 0.00000 -0.00020 -0.00020 1.60185 A10 2.08779 0.00001 0.00000 0.00031 0.00031 2.08809 A11 1.62644 0.00000 0.00000 -0.00031 -0.00031 1.62613 A12 1.90584 -0.00001 0.00000 -0.00020 -0.00020 1.90564 A13 2.08267 0.00000 0.00000 -0.00023 -0.00023 2.08244 A14 2.08782 0.00001 0.00000 0.00011 0.00011 2.08793 A15 1.90574 -0.00001 0.00000 0.00015 0.00015 1.90590 A16 2.00580 0.00000 0.00000 -0.00007 -0.00007 2.00573 A17 1.60200 0.00000 0.00000 -0.00009 -0.00009 1.60192 A18 1.62628 0.00000 0.00000 0.00030 0.00030 1.62658 A19 1.79043 0.00002 0.00000 -0.00004 -0.00004 1.79039 A20 2.10537 0.00001 0.00000 0.00020 0.00020 2.10557 A21 2.08549 -0.00001 0.00000 -0.00007 -0.00007 2.08541 A22 1.51317 -0.00001 0.00000 -0.00048 -0.00048 1.51268 A23 1.81902 -0.00001 0.00000 0.00016 0.00016 1.81918 A24 1.99254 0.00000 0.00000 0.00005 0.00005 1.99259 A25 1.79032 0.00001 0.00000 0.00018 0.00018 1.79050 A26 2.10537 0.00001 0.00000 0.00015 0.00015 2.10552 A27 2.08550 0.00000 0.00000 -0.00010 -0.00010 2.08541 A28 1.51286 -0.00001 0.00000 0.00037 0.00037 1.51323 A29 1.81922 -0.00001 0.00000 -0.00038 -0.00038 1.81884 A30 1.99262 0.00000 0.00000 -0.00012 -0.00012 1.99250 D1 0.00018 0.00000 0.00000 -0.00038 -0.00038 -0.00020 D2 2.89302 0.00001 0.00000 -0.00016 -0.00016 2.89286 D3 -2.89276 -0.00001 0.00000 -0.00018 -0.00018 -2.89293 D4 0.00008 0.00000 0.00000 0.00004 0.00004 0.00012 D5 1.01029 0.00001 0.00000 0.00036 0.00036 1.01065 D6 -0.62370 0.00001 0.00000 -0.00023 -0.00023 -0.62394 D7 3.00970 0.00000 0.00000 -0.00004 -0.00004 3.00966 D8 -1.88180 0.00001 0.00000 0.00071 0.00071 -1.88110 D9 2.76739 0.00000 0.00000 0.00011 0.00011 2.76750 D10 0.11761 0.00000 0.00000 0.00031 0.00031 0.11791 D11 -1.01063 0.00000 0.00000 0.00037 0.00037 -1.01026 D12 0.62380 0.00000 0.00000 -0.00018 -0.00018 0.62362 D13 -3.00985 0.00000 0.00000 0.00023 0.00023 -3.00962 D14 1.88138 0.00000 0.00000 0.00042 0.00042 1.88180 D15 -2.76738 0.00000 0.00000 -0.00012 -0.00012 -2.76750 D16 -0.11785 0.00000 0.00000 0.00029 0.00029 -0.11755 D17 -0.00018 0.00000 0.00000 0.00104 0.00104 0.00086 D18 2.63711 0.00001 0.00000 0.00061 0.00061 2.63772 D19 -1.80659 0.00001 0.00000 0.00115 0.00115 -1.80544 D20 -2.63713 -0.00001 0.00000 0.00026 0.00026 -2.63687 D21 0.00016 0.00000 0.00000 -0.00016 -0.00016 -0.00001 D22 1.83964 0.00000 0.00000 0.00038 0.00038 1.84002 D23 1.80633 0.00000 0.00000 0.00063 0.00063 1.80695 D24 -1.83957 0.00000 0.00000 0.00020 0.00020 -1.83937 D25 -0.00009 0.00000 0.00000 0.00075 0.00075 0.00066 D26 3.00033 0.00000 0.00000 -0.00090 -0.00090 2.99943 D27 0.89435 -0.00001 0.00000 -0.00099 -0.00099 0.89336 D28 -1.09712 0.00000 0.00000 -0.00092 -0.00092 -1.09805 D29 -1.27423 0.00000 0.00000 -0.00085 -0.00085 -1.27508 D30 2.90298 0.00000 0.00000 -0.00094 -0.00094 2.90203 D31 0.91151 0.00000 0.00000 -0.00088 -0.00088 0.91063 D32 0.87126 0.00001 0.00000 -0.00071 -0.00071 0.87055 D33 -1.23473 0.00000 0.00000 -0.00080 -0.00080 -1.23553 D34 3.05699 0.00000 0.00000 -0.00074 -0.00074 3.05625 D35 -0.87104 -0.00001 0.00000 -0.00075 -0.00075 -0.87179 D36 1.23487 0.00000 0.00000 -0.00050 -0.00050 1.23437 D37 -3.05683 0.00000 0.00000 -0.00055 -0.00055 -3.05738 D38 -3.00014 0.00000 0.00000 -0.00050 -0.00050 -3.00065 D39 -0.89423 0.00001 0.00000 -0.00026 -0.00026 -0.89449 D40 1.09725 0.00000 0.00000 -0.00030 -0.00030 1.09694 D41 1.27439 0.00000 0.00000 -0.00045 -0.00045 1.27394 D42 -2.90289 0.00001 0.00000 -0.00020 -0.00020 -2.90309 D43 -0.91141 0.00000 0.00000 -0.00025 -0.00025 -0.91165 Item Value Threshold Converged? Maximum Force 0.000049 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.001653 0.000060 NO RMS Displacement 0.000474 0.000040 NO Predicted change in Energy=-8.272347D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298888 -0.072702 0.550214 2 6 0 -0.801733 1.226163 0.527919 3 1 0 -0.914712 -0.851723 0.967634 4 1 0 -1.786395 1.399600 0.928826 5 6 0 1.519375 2.142102 1.885207 6 1 0 2.112823 2.928630 1.454693 7 1 0 0.832615 2.458694 2.646233 8 6 0 2.017801 0.852515 1.907466 9 1 0 2.991206 0.657126 1.494594 10 1 0 1.713444 0.179577 2.685655 11 6 0 0.014321 2.308831 0.285948 12 1 0 0.830940 2.233986 -0.404620 13 1 0 -0.379767 3.304484 0.396184 14 6 0 1.036183 -0.330403 0.331381 15 1 0 1.597494 0.253950 -0.370639 16 1 0 1.413838 -1.328058 0.475784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392982 0.000000 3 H 1.077197 2.126904 0.000000 4 H 2.126898 1.077204 2.414496 0.000000 5 C 3.161272 2.840548 3.966069 3.520524 0.000000 6 H 3.955051 3.500277 4.867675 4.221181 1.075244 7 H 3.475854 2.945757 4.102403 3.306113 1.072861 8 C 2.839931 3.161097 3.519566 3.965974 1.382736 9 H 3.499889 3.955331 4.220249 4.867939 2.126974 10 H 2.945036 3.475238 3.304902 4.101680 2.128352 11 C 2.416534 1.377195 3.364060 2.117209 2.202410 12 H 2.740260 2.133297 3.801576 3.053641 2.392842 13 H 3.381664 2.124813 4.229276 2.427116 2.678630 14 C 1.377212 2.416497 2.117211 3.364045 2.959921 15 H 2.133293 2.740236 3.053632 3.801556 2.942798 16 H 2.124827 3.381644 2.427129 4.229286 3.746948 6 7 8 9 10 6 H 0.000000 7 H 1.810950 0.000000 8 C 2.127038 2.128440 0.000000 9 H 2.435750 3.038327 1.075247 0.000000 10 H 3.038431 2.443724 1.072872 1.810898 0.000000 11 C 2.480690 2.502600 2.960424 3.612588 3.630335 12 H 2.362795 3.059118 2.943271 3.280282 3.814342 13 H 2.733992 2.692202 3.747594 4.424756 4.403209 14 C 3.611410 3.630296 2.201571 2.479998 2.502273 15 H 3.278920 3.814113 2.392635 2.363065 3.059396 16 H 4.423374 4.403199 2.677570 2.732585 2.691887 11 12 13 14 15 11 C 0.000000 12 H 1.072079 0.000000 13 H 1.076467 1.803626 0.000000 14 C 2.830516 2.675801 3.901476 0.000000 15 H 2.675833 2.123512 3.715285 1.072086 0.000000 16 H 3.901493 3.715244 4.968279 1.076472 1.803583 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 1.306447 0.697450 0.284398 2 6 0 1.307576 -0.695532 0.284584 3 1 0 1.846557 1.208756 1.063628 4 1 0 1.848677 -1.205739 1.063856 5 6 0 -1.532406 -0.692287 0.227954 6 1 0 -2.050366 -1.218862 -0.553446 7 1 0 -1.456073 -1.223032 1.157209 8 6 0 -1.532921 0.690449 0.228264 9 1 0 -2.051974 1.216887 -0.552507 10 1 0 -1.456981 1.220692 1.157850 11 6 0 0.421627 -1.415160 -0.486062 12 1 0 0.128104 -1.062005 -1.454813 13 1 0 0.366407 -2.484066 -0.371292 14 6 0 0.419185 1.415355 -0.486375 15 1 0 0.126387 1.061507 -1.455101 16 1 0 0.362215 2.484211 -0.371955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4412052 3.5970808 2.3357308 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 226.9166258023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-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 0.000054 -0.000016 -0.000634 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19591165. 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(RHF) = -232.879605532 A.U. after 11 cycles NFock= 11 Conv=0.25D-09 -V/T= 2.0006 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 0.000001720 -0.000000974 0.000002934 2 6 -0.000004635 0.000006948 -0.000005734 3 1 0.000024315 -0.000035510 -0.000008365 4 1 0.000002320 0.000045127 -0.000001852 5 6 -0.000031249 0.000044807 -0.000023992 6 1 0.000004213 0.000004115 0.000012996 7 1 -0.000001432 -0.000007233 0.000005318 8 6 0.000036809 -0.000027482 0.000014827 9 1 -0.000000845 -0.000006403 -0.000005007 10 1 -0.000003484 0.000005497 0.000004254 11 6 -0.000026958 0.000015020 0.000010448 12 1 -0.000002788 -0.000007452 -0.000001921 13 1 0.000008681 0.000005514 -0.000002060 14 6 -0.000001906 -0.000047422 0.000003579 15 1 -0.000007726 0.000005986 -0.000000070 16 1 0.000002966 -0.000000536 -0.000005355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047422 RMS 0.000017092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067976 RMS 0.000013545 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 9 10 12 16 17 21 22 23 26 27 28 29 30 31 32 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14642 -0.00203 0.01201 0.01319 0.01669 Eigenvalues --- 0.01916 0.02090 0.02935 0.03029 0.03243 Eigenvalues --- 0.03529 0.04186 0.04410 0.05022 0.05401 Eigenvalues --- 0.06000 0.06172 0.06553 0.07178 0.07499 Eigenvalues --- 0.07968 0.08294 0.08667 0.10843 0.11441 Eigenvalues --- 0.13931 0.17702 0.18640 0.30253 0.30700 Eigenvalues --- 0.30879 0.31022 0.31287 0.31697 0.32968 Eigenvalues --- 0.40866 0.41196 0.41262 0.42346 0.49779 Eigenvalues --- 0.50252 0.54640 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R3 R8 1 -0.59479 -0.56412 -0.24348 0.21798 0.20709 R5 D18 D20 A22 D15 1 0.19685 -0.13566 0.12405 0.11069 0.09676 RFO step: Lambda0=1.113929698D-09 Lambda=-2.03354013D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08041115 RMS(Int)= 0.00339224 Iteration 2 RMS(Cart)= 0.00416280 RMS(Int)= 0.00111801 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00111800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63235 0.00007 0.00000 0.00462 0.00523 2.63759 R2 2.03561 0.00001 0.00000 0.00247 0.00247 2.03807 R3 2.60255 0.00000 0.00000 0.00501 0.00514 2.60769 R4 2.03562 0.00000 0.00000 0.00251 0.00251 2.03813 R5 2.60252 -0.00001 0.00000 -0.00286 -0.00235 2.60017 R6 2.03192 0.00000 0.00000 0.00045 0.00045 2.03236 R7 2.02741 0.00000 0.00000 -0.00037 -0.00037 2.02704 R8 2.61299 0.00005 0.00000 0.00943 0.00880 2.62179 R9 4.16195 0.00000 0.00000 0.08772 0.08766 4.24961 R10 2.03192 0.00000 0.00000 0.00129 0.00129 2.03321 R11 2.02743 0.00000 0.00000 0.00210 0.00210 2.02954 R12 4.16037 0.00002 0.00000 -0.09530 -0.09564 4.06472 R13 2.02594 0.00000 0.00000 -0.00023 -0.00023 2.02570 R14 2.03423 0.00000 0.00000 -0.00066 -0.00066 2.03357 R15 2.02595 0.00000 0.00000 0.00172 0.00172 2.02767 R16 2.03424 0.00000 0.00000 0.00088 0.00088 2.03512 A1 2.06481 0.00004 0.00000 0.03523 0.03503 2.09984 A2 2.11984 0.00000 0.00000 -0.00574 -0.00607 2.11377 A3 2.07196 -0.00004 0.00000 -0.03255 -0.03230 2.03966 A4 2.06479 0.00004 0.00000 0.03477 0.03457 2.09935 A5 2.11992 0.00001 0.00000 0.01019 0.01032 2.13024 A6 2.07197 -0.00005 0.00000 -0.04178 -0.04197 2.03001 A7 2.00584 0.00000 0.00000 0.00716 0.00712 2.01296 A8 2.08255 0.00000 0.00000 -0.00892 -0.00885 2.07370 A9 1.60185 0.00000 0.00000 0.02515 0.02731 1.62916 A10 2.08809 0.00000 0.00000 0.01086 0.01121 2.09931 A11 1.62613 0.00000 0.00000 -0.04294 -0.04087 1.58526 A12 1.90564 0.00001 0.00000 -0.00033 -0.00534 1.90030 A13 2.08244 0.00000 0.00000 -0.00153 -0.00135 2.08109 A14 2.08793 0.00000 0.00000 -0.01089 -0.01077 2.07717 A15 1.90590 0.00000 0.00000 0.00245 -0.00300 1.90290 A16 2.00573 0.00000 0.00000 -0.00586 -0.00628 1.99945 A17 1.60192 0.00000 0.00000 -0.01715 -0.01499 1.58693 A18 1.62658 0.00000 0.00000 0.05248 0.05482 1.68140 A19 1.79039 -0.00001 0.00000 -0.00182 -0.00395 1.78644 A20 2.10557 0.00000 0.00000 0.01023 0.01017 2.11574 A21 2.08541 0.00001 0.00000 -0.00193 -0.00194 2.08347 A22 1.51268 0.00000 0.00000 -0.03736 -0.03721 1.47547 A23 1.81918 0.00000 0.00000 0.00537 0.00695 1.82613 A24 1.99259 0.00000 0.00000 0.00751 0.00727 1.99986 A25 1.79050 -0.00001 0.00000 -0.00736 -0.00935 1.78115 A26 2.10552 -0.00001 0.00000 -0.00846 -0.00849 2.09704 A27 2.08541 0.00000 0.00000 -0.00078 -0.00057 2.08483 A28 1.51323 0.00000 0.00000 0.03933 0.03914 1.55238 A29 1.81884 0.00001 0.00000 -0.00272 -0.00104 1.81780 A30 1.99250 0.00000 0.00000 -0.00378 -0.00408 1.98842 D1 -0.00020 0.00000 0.00000 -0.00041 -0.00092 -0.00112 D2 2.89286 0.00000 0.00000 0.00841 0.00740 2.90026 D3 -2.89293 0.00001 0.00000 0.01814 0.01873 -2.87421 D4 0.00012 0.00000 0.00000 0.02696 0.02706 0.02718 D5 1.01065 0.00000 0.00000 0.03437 0.03251 1.04316 D6 -0.62394 0.00000 0.00000 -0.00579 -0.00612 -0.63005 D7 3.00966 0.00000 0.00000 0.02525 0.02421 3.03387 D8 -1.88110 -0.00001 0.00000 0.04361 0.04231 -1.83879 D9 2.76750 0.00000 0.00000 0.00344 0.00368 2.77118 D10 0.11791 0.00000 0.00000 0.03449 0.03400 0.15191 D11 -1.01026 0.00000 0.00000 0.03235 0.03413 -0.97613 D12 0.62362 0.00000 0.00000 -0.01060 -0.01011 0.61351 D13 -3.00962 0.00000 0.00000 0.02791 0.02925 -2.98037 D14 1.88180 0.00000 0.00000 0.05180 0.05242 1.93423 D15 -2.76750 0.00000 0.00000 0.00886 0.00818 -2.75932 D16 -0.11755 0.00000 0.00000 0.04737 0.04754 -0.07001 D17 0.00086 -0.00001 0.00000 0.11896 0.11892 0.11978 D18 2.63772 -0.00001 0.00000 0.07724 0.07863 2.71635 D19 -1.80544 -0.00001 0.00000 0.13950 0.14018 -1.66526 D20 -2.63687 0.00000 0.00000 0.09696 0.09564 -2.54123 D21 -0.00001 0.00000 0.00000 0.05524 0.05534 0.05534 D22 1.84002 0.00000 0.00000 0.11750 0.11690 1.95692 D23 1.80695 0.00000 0.00000 0.14574 0.14507 1.95202 D24 -1.83937 0.00000 0.00000 0.10402 0.10477 -1.73460 D25 0.00066 0.00000 0.00000 0.16628 0.16633 0.16698 D26 2.99943 0.00000 0.00000 -0.15222 -0.15171 2.84773 D27 0.89336 0.00000 0.00000 -0.15421 -0.15410 0.73926 D28 -1.09805 0.00000 0.00000 -0.15282 -0.15261 -1.25066 D29 -1.27508 0.00000 0.00000 -0.14572 -0.14563 -1.42071 D30 2.90203 0.00001 0.00000 -0.14770 -0.14802 2.75401 D31 0.91063 0.00001 0.00000 -0.14632 -0.14654 0.76409 D32 0.87055 0.00000 0.00000 -0.15324 -0.15249 0.71806 D33 -1.23553 0.00000 0.00000 -0.15522 -0.15488 -1.39041 D34 3.05625 0.00000 0.00000 -0.15384 -0.15339 2.90286 D35 -0.87179 0.00000 0.00000 -0.15248 -0.15259 -1.02438 D36 1.23437 0.00000 0.00000 -0.15278 -0.15305 1.08133 D37 -3.05738 0.00000 0.00000 -0.14693 -0.14716 3.07864 D38 -3.00065 0.00000 0.00000 -0.14406 -0.14407 3.13847 D39 -0.89449 0.00000 0.00000 -0.14436 -0.14453 -1.03901 D40 1.09694 0.00000 0.00000 -0.13851 -0.13864 0.95830 D41 1.27394 0.00000 0.00000 -0.14005 -0.13976 1.13418 D42 -2.90309 -0.00001 0.00000 -0.14035 -0.14022 -3.04331 D43 -0.91165 0.00000 0.00000 -0.13450 -0.13433 -1.04599 Item Value Threshold Converged? Maximum Force 0.000068 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.270816 0.000060 NO RMS Displacement 0.080502 0.000040 NO Predicted change in Energy=-5.518031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275863 -0.080938 0.541831 2 6 0 -0.812876 1.207369 0.539889 3 1 0 -0.838928 -0.904749 0.951049 4 1 0 -1.795290 1.387727 0.946779 5 6 0 1.572616 2.141474 1.848097 6 1 0 2.219257 2.840206 1.347809 7 1 0 0.925345 2.565790 2.590797 8 6 0 1.964793 0.813708 1.938055 9 1 0 2.949537 0.533065 1.607689 10 1 0 1.570135 0.206595 2.731216 11 6 0 -0.041573 2.319641 0.292545 12 1 0 0.770624 2.288404 -0.406347 13 1 0 -0.461490 3.298261 0.447464 14 6 0 1.070355 -0.292563 0.324744 15 1 0 1.607758 0.324096 -0.369701 16 1 0 1.474145 -1.285314 0.430562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395751 0.000000 3 H 1.078502 2.151923 0.000000 4 H 2.151655 1.078529 2.483967 0.000000 5 C 3.172116 2.876549 3.987445 3.566974 0.000000 6 H 3.925342 3.537332 4.851248 4.288019 1.075480 7 H 3.556169 3.012133 4.224462 3.390057 1.072664 8 C 2.787539 3.134531 3.433385 3.930694 1.387393 9 H 3.451993 3.968707 4.104992 4.866275 2.130889 10 H 2.878158 3.388540 3.194944 3.988154 2.126890 11 C 2.424833 1.375949 3.386162 2.090935 2.248798 12 H 2.758253 2.138100 3.824841 3.037447 2.397352 13 H 3.385610 2.122227 4.249865 2.382956 2.727182 14 C 1.379933 2.417156 2.100570 3.379678 2.915031 15 H 2.131424 2.732580 3.039855 3.800679 2.867530 16 H 2.127305 3.384654 2.401259 4.254507 3.709714 6 7 8 9 10 6 H 0.000000 7 H 1.815084 0.000000 8 C 2.125991 2.139233 0.000000 9 H 2.433875 3.032462 1.075929 0.000000 10 H 3.044845 2.449749 1.073986 1.808769 0.000000 11 C 2.548710 2.505491 3.000174 3.724003 3.606894 12 H 2.340958 3.013927 3.016121 3.447494 3.849343 13 H 2.864759 2.655881 3.779116 4.541755 4.347577 14 C 3.490112 3.650508 2.150959 2.420523 2.507997 15 H 3.107183 3.775637 2.385987 2.398773 3.103371 16 H 4.291439 4.449584 2.630430 2.620860 2.743723 11 12 13 14 15 11 C 0.000000 12 H 1.071956 0.000000 13 H 1.076117 1.807460 0.000000 14 C 2.839196 2.699208 3.905846 0.000000 15 H 2.672277 2.135566 3.714190 1.072998 0.000000 16 H 3.913074 3.737220 4.975553 1.076939 1.802352 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 1.228811 0.818716 0.264162 2 6 0 1.367619 -0.569511 0.305149 3 1 0 1.694908 1.434815 1.016719 4 1 0 1.942961 -1.035669 1.089308 5 6 0 -1.496486 -0.802036 0.173383 6 1 0 -1.957143 -1.272206 -0.677143 7 1 0 -1.425930 -1.412139 1.052817 8 6 0 -1.548427 0.580040 0.283052 9 1 0 -2.139416 1.141117 -0.419476 10 1 0 -1.465165 1.028923 1.255172 11 6 0 0.578042 -1.404982 -0.451021 12 1 0 0.253382 -1.124250 -1.433302 13 1 0 0.616096 -2.466485 -0.278418 14 6 0 0.263346 1.415867 -0.520377 15 1 0 0.009757 0.996962 -1.475121 16 1 0 0.113122 2.480371 -0.456648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4229296 3.6113672 2.3387041 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 226.8592266899 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.15D-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= 0.999082 0.004353 0.000079 -0.042622 Ang= 4.91 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591207. 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(RHF) = -232.878500615 A.U. after 15 cycles NFock= 15 Conv=0.91D-09 -V/T= 2.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315726 -0.000093971 0.000730398 2 6 -0.001811911 0.000344171 0.000795859 3 1 -0.003451123 0.003579834 -0.000390193 4 1 0.000090030 -0.005506101 0.000590388 5 6 -0.000220315 -0.002829742 -0.000584835 6 1 -0.000276263 0.000702969 0.000820817 7 1 -0.000027182 -0.000567023 -0.000179222 8 6 0.000267830 0.003462937 -0.000153563 9 1 -0.000505882 0.000429660 -0.000573572 10 1 0.000254621 -0.000155229 -0.000423311 11 6 0.005888392 -0.001647349 0.000945287 12 1 -0.000376314 0.000096002 -0.000526805 13 1 0.000010705 0.000019011 -0.000897797 14 6 0.000206361 0.002379536 -0.000986098 15 1 0.000720701 -0.000413460 0.000393224 16 1 -0.000453922 0.000198754 0.000439425 ------------------------------------------------------------------- Cartesian Forces: Max 0.005888392 RMS 0.001650922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006368461 RMS 0.001443792 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 18 20 21 24 27 35 36 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 --- -0.14696 0.00215 0.00723 0.01228 0.01683 Eigenvalues --- 0.01955 0.02044 0.02883 0.03025 0.03255 Eigenvalues --- 0.03540 0.04198 0.04413 0.05041 0.05403 Eigenvalues --- 0.05988 0.06187 0.06569 0.07098 0.07529 Eigenvalues --- 0.07963 0.08249 0.08672 0.11021 0.13213 Eigenvalues --- 0.14000 0.17625 0.18659 0.30253 0.30702 Eigenvalues --- 0.30880 0.31027 0.31286 0.31702 0.33210 Eigenvalues --- 0.40867 0.41196 0.41264 0.42355 0.49837 Eigenvalues --- 0.50393 0.54950 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R3 R8 1 0.57896 0.57852 0.24348 -0.21288 -0.20588 R5 D18 D20 D15 A22 1 -0.20117 0.13543 -0.12617 -0.10308 -0.10235 RFO step: Lambda0=2.579785758D-05 Lambda=-1.69621217D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04634619 RMS(Int)= 0.00110089 Iteration 2 RMS(Cart)= 0.00133467 RMS(Int)= 0.00036340 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00036340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63759 -0.00637 0.00000 -0.00551 -0.00530 2.63229 R2 2.03807 -0.00108 0.00000 -0.00258 -0.00258 2.03549 R3 2.60769 0.00095 0.00000 -0.00439 -0.00437 2.60333 R4 2.03813 -0.00078 0.00000 -0.00251 -0.00251 2.03561 R5 2.60017 0.00202 0.00000 0.00160 0.00179 2.60196 R6 2.03236 -0.00009 0.00000 -0.00030 -0.00030 2.03206 R7 2.02704 -0.00033 0.00000 -0.00003 -0.00003 2.02702 R8 2.62179 -0.00364 0.00000 -0.00868 -0.00890 2.61290 R9 4.24961 -0.00135 0.00000 -0.05861 -0.05855 4.19106 R10 2.03321 -0.00040 0.00000 -0.00124 -0.00124 2.03197 R11 2.02954 -0.00032 0.00000 -0.00158 -0.00158 2.02796 R12 4.06472 0.00000 0.00000 0.06756 0.06737 4.13209 R13 2.02570 0.00006 0.00000 0.00017 0.00017 2.02588 R14 2.03357 -0.00012 0.00000 0.00058 0.00058 2.03415 R15 2.02767 -0.00013 0.00000 -0.00147 -0.00147 2.02621 R16 2.03512 -0.00031 0.00000 -0.00076 -0.00076 2.03436 A1 2.09984 -0.00462 0.00000 -0.03436 -0.03448 2.06536 A2 2.11377 -0.00045 0.00000 0.00371 0.00362 2.11738 A3 2.03966 0.00513 0.00000 0.03315 0.03325 2.07291 A4 2.09935 -0.00507 0.00000 -0.03575 -0.03581 2.06355 A5 2.13024 -0.00078 0.00000 -0.00725 -0.00714 2.12310 A6 2.03001 0.00588 0.00000 0.04142 0.04130 2.07131 A7 2.01296 -0.00022 0.00000 -0.00565 -0.00565 2.00731 A8 2.07370 0.00032 0.00000 0.00612 0.00616 2.07987 A9 1.62916 0.00017 0.00000 -0.01682 -0.01613 1.61304 A10 2.09931 -0.00005 0.00000 -0.00592 -0.00585 2.09346 A11 1.58526 0.00050 0.00000 0.02193 0.02253 1.60779 A12 1.90030 -0.00075 0.00000 0.00548 0.00395 1.90425 A13 2.08109 -0.00009 0.00000 0.00223 0.00226 2.08335 A14 2.07717 0.00018 0.00000 0.00742 0.00747 2.08464 A15 1.90290 -0.00006 0.00000 0.00446 0.00267 1.90557 A16 1.99945 0.00007 0.00000 0.00430 0.00404 2.00348 A17 1.58693 0.00016 0.00000 0.00382 0.00449 1.59142 A18 1.68140 -0.00040 0.00000 -0.03545 -0.03463 1.64677 A19 1.78644 0.00139 0.00000 0.00908 0.00849 1.79494 A20 2.11574 0.00027 0.00000 -0.00649 -0.00671 2.10903 A21 2.08347 -0.00061 0.00000 -0.00021 -0.00025 2.08322 A22 1.47547 0.00010 0.00000 0.02512 0.02521 1.50068 A23 1.82613 -0.00038 0.00000 -0.00595 -0.00552 1.82060 A24 1.99986 -0.00014 0.00000 -0.00572 -0.00583 1.99403 A25 1.78115 0.00117 0.00000 0.00726 0.00659 1.78774 A26 2.09704 0.00044 0.00000 0.00568 0.00567 2.10270 A27 2.08483 -0.00047 0.00000 0.00146 0.00151 2.08634 A28 1.55238 -0.00084 0.00000 -0.02920 -0.02928 1.52310 A29 1.81780 -0.00035 0.00000 0.00024 0.00081 1.81861 A30 1.98842 0.00004 0.00000 0.00298 0.00282 1.99124 D1 -0.00112 0.00010 0.00000 0.00462 0.00427 0.00315 D2 2.90026 0.00101 0.00000 0.00219 0.00178 2.90204 D3 -2.87421 -0.00091 0.00000 -0.01134 -0.01121 -2.88541 D4 0.02718 0.00001 0.00000 -0.01377 -0.01369 0.01349 D5 1.04316 -0.00046 0.00000 -0.02326 -0.02387 1.01930 D6 -0.63005 -0.00029 0.00000 0.00549 0.00543 -0.62462 D7 3.03387 -0.00030 0.00000 -0.01707 -0.01737 3.01649 D8 -1.83879 -0.00003 0.00000 -0.02887 -0.02940 -1.86819 D9 2.77118 0.00014 0.00000 -0.00012 -0.00011 2.77107 D10 0.15191 0.00013 0.00000 -0.02268 -0.02291 0.12900 D11 -0.97613 -0.00023 0.00000 -0.02200 -0.02147 -0.99760 D12 0.61351 0.00079 0.00000 0.01198 0.01213 0.62563 D13 -2.98037 -0.00046 0.00000 -0.02099 -0.02056 -3.00093 D14 1.93423 -0.00073 0.00000 -0.03407 -0.03398 1.90025 D15 -2.75932 0.00029 0.00000 -0.00009 -0.00038 -2.75970 D16 -0.07001 -0.00096 0.00000 -0.03306 -0.03306 -0.10308 D17 0.11978 -0.00027 0.00000 -0.06963 -0.06967 0.05011 D18 2.71635 0.00007 0.00000 -0.04051 -0.04007 2.67628 D19 -1.66526 -0.00038 0.00000 -0.07831 -0.07807 -1.74333 D20 -2.54123 -0.00030 0.00000 -0.05556 -0.05599 -2.59722 D21 0.05534 0.00003 0.00000 -0.02644 -0.02639 0.02895 D22 1.95692 -0.00041 0.00000 -0.06424 -0.06439 1.89253 D23 1.95202 -0.00040 0.00000 -0.08391 -0.08409 1.86793 D24 -1.73460 -0.00006 0.00000 -0.05479 -0.05449 -1.78909 D25 0.16698 -0.00051 0.00000 -0.09259 -0.09249 0.07449 D26 2.84773 0.00064 0.00000 0.08463 0.08485 2.93257 D27 0.73926 0.00031 0.00000 0.08612 0.08610 0.82536 D28 -1.25066 0.00044 0.00000 0.08600 0.08607 -1.16459 D29 -1.42071 0.00046 0.00000 0.07980 0.07987 -1.34084 D30 2.75401 0.00013 0.00000 0.08129 0.08112 2.83513 D31 0.76409 0.00026 0.00000 0.08117 0.08109 0.84518 D32 0.71806 0.00043 0.00000 0.08378 0.08408 0.80214 D33 -1.39041 0.00011 0.00000 0.08528 0.08534 -1.30507 D34 2.90286 0.00023 0.00000 0.08516 0.08530 2.98816 D35 -1.02438 0.00003 0.00000 0.08699 0.08696 -0.93742 D36 1.08133 0.00040 0.00000 0.08667 0.08657 1.16789 D37 3.07864 0.00018 0.00000 0.08194 0.08187 -3.12267 D38 3.13847 0.00008 0.00000 0.08197 0.08201 -3.06271 D39 -1.03901 0.00045 0.00000 0.08165 0.08162 -0.95740 D40 0.95830 0.00023 0.00000 0.07692 0.07692 1.03522 D41 1.13418 0.00002 0.00000 0.07959 0.07965 1.21383 D42 -3.04331 0.00039 0.00000 0.07927 0.07926 -2.96405 D43 -1.04599 0.00017 0.00000 0.07454 0.07456 -0.97142 Item Value Threshold Converged? Maximum Force 0.006368 0.000015 NO RMS Force 0.001444 0.000010 NO Maximum Displacement 0.153045 0.000060 NO RMS Displacement 0.046320 0.000040 NO Predicted change in Energy=-9.919931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290039 -0.077171 0.543095 2 6 0 -0.805868 1.216713 0.533538 3 1 0 -0.897723 -0.866817 0.952245 4 1 0 -1.791220 1.375462 0.938800 5 6 0 1.544931 2.145132 1.869136 6 1 0 2.161373 2.894365 1.405497 7 1 0 0.875184 2.511575 2.622621 8 6 0 1.996990 0.839557 1.923309 9 1 0 2.975036 0.603996 1.543643 10 1 0 1.651123 0.193705 2.707463 11 6 0 -0.006206 2.311428 0.292740 12 1 0 0.805165 2.256307 -0.405778 13 1 0 -0.411973 3.300043 0.421907 14 6 0 1.049430 -0.315643 0.326783 15 1 0 1.603682 0.285314 -0.366987 16 1 0 1.438661 -1.311195 0.454466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392948 0.000000 3 H 1.077137 2.127169 0.000000 4 H 2.126092 1.077200 2.413779 0.000000 5 C 3.172402 2.858678 3.984857 3.547932 0.000000 6 H 3.947554 3.518429 4.869290 4.260031 1.075319 7 H 3.519059 2.977729 4.164959 3.351972 1.072651 8 C 2.824161 3.151146 3.497719 3.950568 1.382685 9 H 3.482212 3.961182 4.184651 4.866024 2.127498 10 H 2.919927 3.436466 3.271408 4.046535 2.126532 11 C 2.418397 1.376896 3.366153 2.116531 2.217816 12 H 2.746807 2.135064 3.807618 3.053686 2.394754 13 H 3.381586 2.123176 4.228466 2.423533 2.694024 14 C 1.377621 2.415159 2.118112 3.362097 2.946148 15 H 2.132094 2.735759 3.053654 3.797218 2.909059 16 H 2.125811 3.381491 2.429803 4.229047 3.736146 6 7 8 9 10 6 H 0.000000 7 H 1.811684 0.000000 8 C 2.125414 2.131461 0.000000 9 H 2.434527 3.035198 1.075272 0.000000 10 H 3.041223 2.445772 1.073148 1.809852 0.000000 11 C 2.505283 2.499050 2.972869 3.656212 3.614191 12 H 2.350986 3.039945 2.975277 3.352419 3.829131 13 H 2.784624 2.668632 3.756501 4.472000 4.373724 14 C 3.564294 3.646148 2.186608 2.456510 2.507809 15 H 3.203103 3.797987 2.389003 2.373326 3.076180 16 H 4.371900 4.430798 2.663638 2.686022 2.717694 11 12 13 14 15 11 C 0.000000 12 H 1.072049 0.000000 13 H 1.076425 1.804404 0.000000 14 C 2.831436 2.685375 3.901017 0.000000 15 H 2.670602 2.126957 3.711309 1.072223 0.000000 16 H 3.903485 3.724031 4.968845 1.076535 1.803014 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 1.291875 0.726804 0.273720 2 6 0 1.323106 -0.665663 0.292785 3 1 0 1.824010 1.260711 1.043135 4 1 0 1.876245 -1.152241 1.078685 5 6 0 -1.533747 -0.713661 0.202658 6 1 0 -2.033750 -1.207038 -0.611521 7 1 0 -1.473022 -1.283313 1.109515 8 6 0 -1.531606 0.668067 0.254054 9 1 0 -2.068117 1.224385 -0.493525 10 1 0 -1.441934 1.160461 1.203345 11 6 0 0.458625 -1.418136 -0.470301 12 1 0 0.160768 -1.091197 -1.446866 13 1 0 0.424403 -2.485056 -0.331731 14 6 0 0.381202 1.412084 -0.500170 15 1 0 0.090821 1.034564 -1.460805 16 1 0 0.303841 2.481760 -0.406715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423539 3.5952960 2.3347061 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 226.9001121932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.13D-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= 0.999432 -0.002908 -0.000257 0.033575 Ang= -3.86 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591165. 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(RHF) = -232.879485269 A.U. after 14 cycles NFock= 14 Conv=0.53D-09 -V/T= 2.0006 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 -0.000000486 0.000278430 0.000112886 2 6 -0.000130622 0.000051613 -0.000174447 3 1 0.000033039 -0.000054863 -0.000035836 4 1 0.000020816 0.000111436 0.000145708 5 6 -0.000527155 0.000021974 -0.000257546 6 1 -0.000046412 0.000225166 0.000304628 7 1 -0.000130379 -0.000304874 0.000025185 8 6 0.000558803 0.000120002 0.000224443 9 1 -0.000123585 0.000116097 -0.000302149 10 1 0.000102973 -0.000067989 -0.000024554 11 6 0.000245475 0.000026193 0.000280730 12 1 -0.000087912 -0.000242830 -0.000008290 13 1 0.000159689 0.000085237 -0.000245734 14 6 -0.000097263 -0.000215074 -0.000243660 15 1 0.000126519 -0.000117321 0.000046975 16 1 -0.000103498 -0.000033197 0.000151662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558803 RMS 0.000192315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222583 RMS 0.000090915 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 9 10 12 17 18 20 21 22 23 24 27 28 30 31 32 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.14481 0.00197 0.00954 0.01284 0.01695 Eigenvalues --- 0.01877 0.01994 0.02881 0.03034 0.03245 Eigenvalues --- 0.03528 0.04191 0.04434 0.05093 0.05414 Eigenvalues --- 0.05997 0.06188 0.06573 0.07117 0.07553 Eigenvalues --- 0.07989 0.08339 0.08679 0.11066 0.13275 Eigenvalues --- 0.14030 0.17804 0.18648 0.30254 0.30704 Eigenvalues --- 0.30883 0.31031 0.31288 0.31707 0.33379 Eigenvalues --- 0.40867 0.41199 0.41271 0.42388 0.50106 Eigenvalues --- 0.50513 0.55532 Eigenvectors required to have negative eigenvalues: R12 R9 R1 R3 R8 1 0.57901 0.57716 0.24422 -0.21164 -0.20374 R5 D18 D20 A22 D15 1 -0.20009 0.13543 -0.12923 -0.10530 -0.10499 RFO step: Lambda0=2.744993613D-08 Lambda=-2.53607086D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03608489 RMS(Int)= 0.00069069 Iteration 2 RMS(Cart)= 0.00085318 RMS(Int)= 0.00022881 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00022881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63229 0.00005 0.00000 0.00043 0.00053 2.63282 R2 2.03549 0.00001 0.00000 0.00026 0.00026 2.03576 R3 2.60333 0.00008 0.00000 -0.00082 -0.00074 2.60258 R4 2.03561 0.00005 0.00000 0.00044 0.00044 2.03605 R5 2.60196 -0.00008 0.00000 0.00087 0.00089 2.60285 R6 2.03206 0.00000 0.00000 0.00002 0.00002 2.03208 R7 2.02702 -0.00001 0.00000 0.00055 0.00055 2.02757 R8 2.61290 0.00008 0.00000 0.00079 0.00070 2.61359 R9 4.19106 -0.00022 0.00000 -0.04182 -0.04187 4.14920 R10 2.03197 -0.00003 0.00000 -0.00047 -0.00047 2.03150 R11 2.02796 -0.00001 0.00000 -0.00087 -0.00087 2.02709 R12 4.13209 0.00012 0.00000 0.04157 0.04156 4.17365 R13 2.02588 -0.00005 0.00000 0.00002 0.00002 2.02590 R14 2.03415 -0.00001 0.00000 0.00007 0.00007 2.03422 R15 2.02621 -0.00003 0.00000 -0.00039 -0.00039 2.02581 R16 2.03436 0.00001 0.00000 -0.00015 -0.00015 2.03420 A1 2.06536 0.00004 0.00000 0.00257 0.00248 2.06784 A2 2.11738 0.00006 0.00000 0.00322 0.00325 2.12064 A3 2.07291 -0.00008 0.00000 -0.00337 -0.00341 2.06951 A4 2.06355 0.00009 0.00000 0.00470 0.00465 2.06820 A5 2.12310 0.00002 0.00000 -0.00401 -0.00404 2.11906 A6 2.07131 -0.00013 0.00000 -0.00237 -0.00236 2.06895 A7 2.00731 0.00001 0.00000 -0.00212 -0.00217 2.00514 A8 2.07987 0.00001 0.00000 0.00247 0.00250 2.08236 A9 1.61304 -0.00004 0.00000 -0.00986 -0.00944 1.60360 A10 2.09346 -0.00006 0.00000 -0.00824 -0.00824 2.08522 A11 1.60779 0.00002 0.00000 0.02036 0.02085 1.62864 A12 1.90425 0.00009 0.00000 0.00585 0.00482 1.90907 A13 2.08335 0.00003 0.00000 0.00176 0.00174 2.08508 A14 2.08464 -0.00001 0.00000 0.00281 0.00280 2.08744 A15 1.90557 -0.00004 0.00000 -0.00213 -0.00317 1.90241 A16 2.00348 0.00003 0.00000 0.00428 0.00424 2.00772 A17 1.59142 0.00000 0.00000 0.01001 0.01046 1.60188 A18 1.64677 -0.00006 0.00000 -0.02534 -0.02497 1.62180 A19 1.79494 -0.00007 0.00000 -0.00281 -0.00327 1.79167 A20 2.10903 -0.00001 0.00000 -0.00501 -0.00497 2.10406 A21 2.08322 0.00001 0.00000 0.00267 0.00269 2.08591 A22 1.50068 0.00009 0.00000 0.01517 0.01515 1.51583 A23 1.82060 0.00003 0.00000 -0.00231 -0.00193 1.81867 A24 1.99403 -0.00002 0.00000 -0.00232 -0.00235 1.99167 A25 1.78774 -0.00012 0.00000 -0.00095 -0.00136 1.78639 A26 2.10270 0.00000 0.00000 0.00315 0.00319 2.10590 A27 2.08634 0.00005 0.00000 -0.00003 -0.00004 2.08629 A28 1.52310 0.00003 0.00000 -0.01071 -0.01074 1.51236 A29 1.81861 0.00001 0.00000 0.00055 0.00089 1.81951 A30 1.99124 -0.00001 0.00000 0.00215 0.00211 1.99335 D1 0.00315 0.00004 0.00000 0.00064 0.00067 0.00381 D2 2.90204 -0.00004 0.00000 -0.00756 -0.00775 2.89430 D3 -2.88541 0.00001 0.00000 -0.00980 -0.00960 -2.89502 D4 0.01349 -0.00007 0.00000 -0.01800 -0.01802 -0.00453 D5 1.01930 0.00003 0.00000 -0.00650 -0.00691 1.01239 D6 -0.62462 0.00006 0.00000 0.00599 0.00587 -0.61875 D7 3.01649 -0.00002 0.00000 -0.00651 -0.00679 3.00971 D8 -1.86819 -0.00002 0.00000 -0.01782 -0.01802 -1.88621 D9 2.77107 0.00002 0.00000 -0.00534 -0.00524 2.76583 D10 0.12900 -0.00007 0.00000 -0.01784 -0.01790 0.11110 D11 -0.99760 -0.00004 0.00000 -0.01389 -0.01347 -1.01108 D12 0.62563 0.00002 0.00000 0.00119 0.00129 0.62693 D13 -3.00093 -0.00003 0.00000 -0.01031 -0.01004 -3.01097 D14 1.90025 -0.00009 0.00000 -0.02118 -0.02095 1.87930 D15 -2.75970 -0.00003 0.00000 -0.00610 -0.00618 -2.76588 D16 -0.10308 -0.00009 0.00000 -0.01760 -0.01752 -0.12059 D17 0.05011 -0.00016 0.00000 -0.05578 -0.05578 -0.00567 D18 2.67628 -0.00004 0.00000 -0.03563 -0.03536 2.64091 D19 -1.74333 -0.00016 0.00000 -0.06770 -0.06758 -1.81090 D20 -2.59722 -0.00009 0.00000 -0.03751 -0.03779 -2.63502 D21 0.02895 0.00003 0.00000 -0.01736 -0.01738 0.01157 D22 1.89253 -0.00008 0.00000 -0.04943 -0.04959 1.84293 D23 1.86793 -0.00014 0.00000 -0.06299 -0.06314 1.80479 D24 -1.78909 -0.00003 0.00000 -0.04284 -0.04272 -1.83181 D25 0.07449 -0.00014 0.00000 -0.07491 -0.07494 -0.00045 D26 2.93257 0.00018 0.00000 0.07046 0.07051 3.00308 D27 0.82536 0.00018 0.00000 0.07237 0.07239 0.89776 D28 -1.16459 0.00017 0.00000 0.07108 0.07112 -1.09347 D29 -1.34084 0.00018 0.00000 0.06905 0.06900 -1.27184 D30 2.83513 0.00018 0.00000 0.07095 0.07089 2.90602 D31 0.84518 0.00018 0.00000 0.06967 0.06961 0.91479 D32 0.80214 0.00016 0.00000 0.07049 0.07063 0.87277 D33 -1.30507 0.00015 0.00000 0.07240 0.07251 -1.23256 D34 2.98816 0.00015 0.00000 0.07112 0.07124 3.05940 D35 -0.93742 0.00015 0.00000 0.06610 0.06592 -0.87149 D36 1.16789 0.00015 0.00000 0.06682 0.06670 1.23459 D37 -3.12267 0.00015 0.00000 0.06633 0.06620 -3.05647 D38 -3.06271 0.00013 0.00000 0.06048 0.06038 -3.00232 D39 -0.95740 0.00012 0.00000 0.06120 0.06116 -0.89624 D40 1.03522 0.00012 0.00000 0.06071 0.06066 1.09588 D41 1.21383 0.00010 0.00000 0.05671 0.05672 1.27055 D42 -2.96405 0.00009 0.00000 0.05743 0.05750 -2.90655 D43 -0.97142 0.00009 0.00000 0.05694 0.05700 -0.91443 Item Value Threshold Converged? Maximum Force 0.000223 0.000015 NO RMS Force 0.000091 0.000010 NO Maximum Displacement 0.112178 0.000060 NO RMS Displacement 0.036069 0.000040 NO Predicted change in Energy=-1.404988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298542 -0.073114 0.551849 2 6 0 -0.800918 1.226197 0.529491 3 1 0 -0.913127 -0.854408 0.967046 4 1 0 -1.784628 1.404011 0.931431 5 6 0 1.516367 2.143177 1.883189 6 1 0 2.109626 2.931490 1.455467 7 1 0 0.830318 2.457426 2.645942 8 6 0 2.019345 0.855084 1.909022 9 1 0 2.992757 0.659120 1.497027 10 1 0 1.710485 0.181096 2.684269 11 6 0 0.016734 2.307971 0.287925 12 1 0 0.831395 2.231432 -0.404739 13 1 0 -0.376035 3.304311 0.396575 14 6 0 1.035375 -0.332895 0.328384 15 1 0 1.596230 0.252361 -0.373138 16 1 0 1.413164 -1.330488 0.472736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393230 0.000000 3 H 1.077277 2.129076 0.000000 4 H 2.129421 1.077432 2.421000 0.000000 5 C 3.158845 2.836046 3.965763 3.514083 0.000000 6 H 3.955178 3.498102 4.869149 4.215806 1.075332 7 H 3.473209 2.942146 4.102017 3.299572 1.072944 8 C 2.841842 3.161441 3.522652 3.965756 1.383054 9 H 3.501738 3.955966 4.222271 4.868077 2.128679 10 H 2.940752 3.470222 3.302190 4.096800 2.128185 11 C 2.416323 1.377368 3.365485 2.115691 2.195660 12 H 2.739115 2.132540 3.800995 3.051811 2.389894 13 H 3.381880 2.125265 4.231885 2.425149 2.671973 14 C 1.377228 2.417268 2.115781 3.366442 2.963057 15 H 2.133470 2.740331 3.052524 3.802420 2.944924 16 H 2.125367 3.382605 2.425412 4.232465 3.750517 6 7 8 9 10 6 H 0.000000 7 H 1.810690 0.000000 8 C 2.127280 2.127049 0.000000 9 H 2.438302 3.038101 1.075022 0.000000 10 H 3.038739 2.440869 1.072690 1.811704 0.000000 11 C 2.476312 2.498900 2.957919 3.610727 3.624203 12 H 2.363117 3.059041 2.942626 3.280300 3.810334 13 H 2.727409 2.689267 3.744871 4.422307 4.397906 14 C 3.616703 3.633046 2.208599 2.486194 2.504027 15 H 3.284068 3.816252 2.398031 2.369232 3.060371 16 H 4.428914 4.405773 2.684604 2.739129 2.695211 11 12 13 14 15 11 C 0.000000 12 H 1.072061 0.000000 13 H 1.076460 1.803070 0.000000 14 C 2.830802 2.674856 3.902051 0.000000 15 H 2.675321 2.121955 3.714389 1.072015 0.000000 16 H 3.901610 3.714256 4.968743 1.076454 1.804003 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 1.312251 0.685244 0.286270 2 6 0 1.299705 -0.707929 0.284693 3 1 0 1.858059 1.193150 1.063863 4 1 0 1.833268 -1.227723 1.063143 5 6 0 -1.535612 -0.680197 0.226701 6 1 0 -2.060381 -1.202726 -0.552992 7 1 0 -1.464922 -1.210111 1.156971 8 6 0 -1.528962 0.702839 0.229145 9 1 0 -2.043293 1.235514 -0.550209 10 1 0 -1.442547 1.230655 1.158987 11 6 0 0.405764 -1.416930 -0.486883 12 1 0 0.118727 -1.059217 -1.455886 13 1 0 0.339934 -2.485566 -0.375304 14 6 0 0.435698 1.413714 -0.486868 15 1 0 0.139348 1.062638 -1.455443 16 1 0 0.388747 2.482936 -0.371476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4387073 3.5988640 2.3364852 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 226.9156691301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-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= 0.999904 -0.001904 0.000312 0.013688 Ang= -1.58 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= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=19591222. 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(RHF) = -232.879595640 A.U. after 13 cycles NFock= 13 Conv=0.99D-09 -V/T= 2.0006 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 0.000023755 -0.000287965 -0.000496689 2 6 -0.000162302 0.000095320 0.000300666 3 1 -0.000174089 0.000297413 0.000178311 4 1 0.000086684 -0.000468321 -0.000039323 5 6 0.000470706 -0.000094105 0.000482567 6 1 0.000024421 -0.000051892 -0.000005275 7 1 -0.000083056 0.000088090 -0.000132053 8 6 -0.000698050 0.000091028 -0.000468756 9 1 0.000092168 0.000014822 -0.000057489 10 1 0.000262415 -0.000020307 0.000176413 11 6 0.000208293 -0.000129969 -0.000341798 12 1 0.000099306 0.000068903 -0.000013142 13 1 -0.000067480 -0.000021023 0.000078507 14 6 -0.000125432 0.000374444 0.000335602 15 1 0.000118065 0.000044150 0.000054443 16 1 -0.000075403 -0.000000588 -0.000051985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698050 RMS 0.000235417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485897 RMS 0.000129968 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 9 10 12 16 17 21 22 23 26 27 28 29 30 31 32 34 35 36 37 38 39 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 --- -0.14419 0.00216 0.01077 0.01329 0.01688 Eigenvalues --- 0.01975 0.02058 0.02914 0.03069 0.03261 Eigenvalues --- 0.03524 0.04188 0.04434 0.05037 0.05418 Eigenvalues --- 0.05996 0.06183 0.06561 0.07074 0.07550 Eigenvalues --- 0.07996 0.08333 0.08681 0.11129 0.13537 Eigenvalues --- 0.14028 0.17782 0.18646 0.30254 0.30705 Eigenvalues --- 0.30885 0.31040 0.31297 0.31711 0.33474 Eigenvalues --- 0.40867 0.41200 0.41274 0.42391 0.50119 Eigenvalues --- 0.50562 0.55903 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R3 R8 1 -0.59022 -0.56800 -0.24200 0.21261 0.20487 R5 D18 D20 A22 D15 1 0.19760 -0.13324 0.13095 0.11081 0.10043 RFO step: Lambda0=1.740899452D-09 Lambda=-1.99475847D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00261491 RMS(Int)= 0.00000814 Iteration 2 RMS(Cart)= 0.00000660 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 -0.00042 0.00000 -0.00033 -0.00033 2.63250 R2 2.03576 -0.00005 0.00000 -0.00012 -0.00012 2.03563 R3 2.60258 -0.00018 0.00000 0.00002 0.00002 2.60260 R4 2.03605 -0.00017 0.00000 -0.00042 -0.00042 2.03563 R5 2.60285 0.00022 0.00000 -0.00029 -0.00029 2.60256 R6 2.03208 -0.00002 0.00000 -0.00017 -0.00017 2.03192 R7 2.02757 -0.00001 0.00000 -0.00014 -0.00014 2.02743 R8 2.61359 -0.00027 0.00000 -0.00044 -0.00045 2.61315 R9 4.14920 0.00017 0.00000 0.01212 0.01211 4.16131 R10 2.03150 0.00010 0.00000 0.00042 0.00042 2.03192 R11 2.02709 0.00006 0.00000 0.00034 0.00034 2.02743 R12 4.17365 -0.00016 0.00000 -0.01254 -0.01254 4.16111 R13 2.02590 0.00008 0.00000 0.00005 0.00005 2.02595 R14 2.03422 0.00001 0.00000 0.00002 0.00002 2.03423 R15 2.02581 0.00005 0.00000 0.00013 0.00013 2.02594 R16 2.03420 -0.00003 0.00000 0.00002 0.00002 2.03423 A1 2.06784 -0.00028 0.00000 -0.00269 -0.00270 2.06515 A2 2.12064 -0.00011 0.00000 -0.00078 -0.00078 2.11986 A3 2.06951 0.00038 0.00000 0.00216 0.00215 2.07165 A4 2.06820 -0.00040 0.00000 -0.00304 -0.00305 2.06515 A5 2.11906 -0.00007 0.00000 0.00080 0.00080 2.11986 A6 2.06895 0.00049 0.00000 0.00272 0.00273 2.07168 A7 2.00514 -0.00003 0.00000 0.00072 0.00071 2.00585 A8 2.08236 0.00001 0.00000 0.00022 0.00021 2.08258 A9 1.60360 0.00006 0.00000 -0.00170 -0.00170 1.60190 A10 2.08522 0.00009 0.00000 0.00268 0.00266 2.08788 A11 1.62864 0.00005 0.00000 -0.00224 -0.00223 1.62640 A12 1.90907 -0.00023 0.00000 -0.00337 -0.00337 1.90570 A13 2.08508 -0.00006 0.00000 -0.00254 -0.00255 2.08253 A14 2.08744 0.00004 0.00000 0.00042 0.00039 2.08783 A15 1.90241 0.00009 0.00000 0.00341 0.00341 1.90582 A16 2.00772 -0.00004 0.00000 -0.00189 -0.00190 2.00583 A17 1.60188 -0.00001 0.00000 0.00005 0.00006 1.60194 A18 1.62180 0.00003 0.00000 0.00470 0.00469 1.62649 A19 1.79167 0.00016 0.00000 -0.00122 -0.00122 1.79045 A20 2.10406 0.00003 0.00000 0.00139 0.00139 2.10545 A21 2.08591 -0.00005 0.00000 -0.00039 -0.00039 2.08552 A22 1.51583 -0.00006 0.00000 -0.00293 -0.00293 1.51290 A23 1.81867 -0.00009 0.00000 0.00040 0.00040 1.81907 A24 1.99167 0.00002 0.00000 0.00084 0.00083 1.99251 A25 1.78639 0.00025 0.00000 0.00409 0.00409 1.79048 A26 2.10590 0.00005 0.00000 -0.00043 -0.00044 2.10546 A27 2.08629 -0.00010 0.00000 -0.00084 -0.00084 2.08546 A28 1.51236 -0.00017 0.00000 0.00062 0.00062 1.51298 A29 1.81951 -0.00003 0.00000 -0.00048 -0.00048 1.81902 A30 1.99335 0.00002 0.00000 -0.00080 -0.00081 1.99254 D1 0.00381 -0.00008 0.00000 -0.00388 -0.00387 -0.00006 D2 2.89430 0.00004 0.00000 -0.00129 -0.00129 2.89301 D3 -2.89502 -0.00003 0.00000 0.00205 0.00205 -2.89297 D4 -0.00453 0.00009 0.00000 0.00464 0.00463 0.00010 D5 1.01239 -0.00009 0.00000 -0.00199 -0.00199 1.01041 D6 -0.61875 -0.00005 0.00000 -0.00510 -0.00510 -0.62385 D7 3.00971 0.00000 0.00000 -0.00005 -0.00005 3.00966 D8 -1.88621 0.00006 0.00000 0.00460 0.00461 -1.88160 D9 2.76583 0.00009 0.00000 0.00149 0.00150 2.76733 D10 0.11110 0.00015 0.00000 0.00654 0.00654 0.11765 D11 -1.01108 -0.00004 0.00000 0.00056 0.00056 -1.01052 D12 0.62693 -0.00001 0.00000 -0.00330 -0.00331 0.62362 D13 -3.01097 -0.00002 0.00000 0.00113 0.00113 -3.00984 D14 1.87930 -0.00004 0.00000 0.00234 0.00235 1.88165 D15 -2.76588 -0.00001 0.00000 -0.00152 -0.00152 -2.76740 D16 -0.12059 -0.00002 0.00000 0.00292 0.00292 -0.11768 D17 -0.00567 0.00006 0.00000 0.00580 0.00580 0.00013 D18 2.64091 -0.00008 0.00000 -0.00371 -0.00371 2.63720 D19 -1.81090 0.00004 0.00000 0.00472 0.00473 -1.80618 D20 -2.63502 -0.00006 0.00000 -0.00218 -0.00219 -2.63720 D21 0.01157 -0.00020 0.00000 -0.01170 -0.01170 -0.00013 D22 1.84293 -0.00007 0.00000 -0.00326 -0.00326 1.83967 D23 1.80479 -0.00001 0.00000 0.00155 0.00155 1.80634 D24 -1.83181 -0.00015 0.00000 -0.00796 -0.00796 -1.83977 D25 -0.00045 -0.00003 0.00000 0.00047 0.00047 0.00003 D26 3.00308 -0.00003 0.00000 -0.00296 -0.00296 3.00012 D27 0.89776 -0.00005 0.00000 -0.00364 -0.00364 0.89411 D28 -1.09347 -0.00005 0.00000 -0.00379 -0.00379 -1.09726 D29 -1.27184 -0.00005 0.00000 -0.00252 -0.00252 -1.27436 D30 2.90602 -0.00008 0.00000 -0.00320 -0.00320 2.90282 D31 0.91479 -0.00008 0.00000 -0.00334 -0.00335 0.91145 D32 0.87277 0.00000 0.00000 -0.00160 -0.00160 0.87117 D33 -1.23256 -0.00003 0.00000 -0.00227 -0.00228 -1.23484 D34 3.05940 -0.00003 0.00000 -0.00242 -0.00242 3.05698 D35 -0.87149 -0.00005 0.00000 0.00030 0.00030 -0.87119 D36 1.23459 -0.00001 0.00000 0.00025 0.00025 1.23484 D37 -3.05647 -0.00004 0.00000 -0.00045 -0.00045 -3.05692 D38 -3.00232 0.00000 0.00000 0.00219 0.00218 -3.00014 D39 -0.89624 0.00004 0.00000 0.00213 0.00214 -0.89410 D40 1.09588 0.00001 0.00000 0.00144 0.00143 1.09732 D41 1.27055 0.00004 0.00000 0.00380 0.00380 1.27435 D42 -2.90655 0.00007 0.00000 0.00375 0.00375 -2.90279 D43 -0.91443 0.00004 0.00000 0.00305 0.00305 -0.91137 Item Value Threshold Converged? Maximum Force 0.000486 0.000015 NO RMS Force 0.000130 0.000010 NO Maximum Displacement 0.007432 0.000060 NO RMS Displacement 0.002615 0.000040 NO Predicted change in Energy=-9.983219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298959 -0.072805 0.550172 2 6 0 -0.801705 1.226180 0.527891 3 1 0 -0.914678 -0.852058 0.967352 4 1 0 -1.786345 1.400078 0.928671 5 6 0 1.519000 2.142211 1.885333 6 1 0 2.112256 2.929119 1.455248 7 1 0 0.832100 2.458228 2.646484 8 6 0 2.017998 0.852756 1.907458 9 1 0 2.991350 0.657674 1.494323 10 1 0 1.713938 0.179722 2.685672 11 6 0 0.014532 2.308749 0.285973 12 1 0 0.831144 2.233675 -0.404589 13 1 0 -0.379368 3.304506 0.395978 14 6 0 1.036113 -0.330658 0.331360 15 1 0 1.597470 0.253730 -0.370589 16 1 0 1.413700 -1.328336 0.475740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393058 0.000000 3 H 1.077212 2.127195 0.000000 4 H 2.127196 1.077210 2.415246 0.000000 5 C 3.161317 2.840322 3.966248 3.520123 0.000000 6 H 3.955334 3.500165 4.868025 4.220703 1.075244 7 H 3.475621 2.945453 4.102281 3.305573 1.072869 8 C 2.840277 3.161229 3.520053 3.966183 1.382818 9 H 3.500165 3.955307 4.220669 4.868007 2.127100 10 H 2.945486 3.475565 3.305574 4.102231 2.128358 11 C 2.416584 1.377216 3.364285 2.117050 2.202069 12 H 2.740173 2.133251 3.801561 3.053476 2.392750 13 H 3.381785 2.124902 4.229663 2.426972 2.678228 14 C 1.377238 2.416597 2.117057 3.364297 2.960252 15 H 2.133277 2.740249 3.053480 3.801630 2.943077 16 H 2.124877 3.381758 2.426906 4.229619 3.747364 6 7 8 9 10 6 H 0.000000 7 H 1.810961 0.000000 8 C 2.127125 2.128392 0.000000 9 H 2.435938 3.038392 1.075245 0.000000 10 H 3.038385 2.443514 1.072867 1.810948 0.000000 11 C 2.480425 2.502553 2.960237 3.612147 3.630330 12 H 2.363024 3.059325 2.942978 3.279655 3.814153 13 H 2.733342 2.692326 3.747401 4.424231 4.403283 14 C 3.612111 3.630330 2.201964 2.480369 2.502542 15 H 3.279694 3.814227 2.392733 2.363042 3.059375 16 H 4.424176 4.403232 2.678087 2.733262 2.692245 11 12 13 14 15 11 C 0.000000 12 H 1.072086 0.000000 13 H 1.076471 1.803587 0.000000 14 C 2.830575 2.675712 3.901561 0.000000 15 H 2.675793 2.123345 3.715205 1.072084 0.000000 16 H 3.901547 3.715141 4.968368 1.076466 1.803601 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 1.307049 0.696534 0.284517 2 6 0 1.307027 -0.696524 0.284555 3 1 0 1.847603 1.207640 1.063592 4 1 0 1.847609 -1.207607 1.063624 5 6 0 -1.532729 -0.691413 0.228083 6 1 0 -2.051214 -1.217970 -0.552980 7 1 0 -1.456599 -1.221789 1.157574 8 6 0 -1.532662 0.691404 0.228080 9 1 0 -2.051213 1.217968 -0.552937 10 1 0 -1.456603 1.221725 1.157606 11 6 0 0.420448 -1.415289 -0.486209 12 1 0 0.127312 -1.061641 -1.454905 13 1 0 0.364363 -2.484194 -0.371820 14 6 0 0.420394 1.415286 -0.486211 15 1 0 0.127304 1.061704 -1.454942 16 1 0 0.364279 2.484173 -0.371706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4409580 3.5969567 2.3356068 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 226.9115121109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-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= 0.999991 0.000454 -0.000071 -0.004289 Ang= 0.49 deg. Keep R1 ints in memory in canonical form, NReq=19591165. 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(RHF) = -232.879605588 A.U. after 12 cycles NFock= 12 Conv=0.73D-09 -V/T= 2.0006 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 0.000011862 0.000020044 0.000009567 2 6 0.000007460 -0.000017550 -0.000005465 3 1 -0.000002917 0.000006332 0.000000097 4 1 0.000001472 -0.000005593 0.000001180 5 6 0.000000328 -0.000029882 -0.000009909 6 1 0.000001124 0.000001464 0.000003472 7 1 0.000001634 0.000001900 -0.000000548 8 6 -0.000006727 0.000030719 0.000003167 9 1 0.000000893 -0.000002062 0.000001007 10 1 -0.000000977 -0.000006053 -0.000002678 11 6 0.000006680 -0.000004296 -0.000005565 12 1 0.000000051 -0.000000932 0.000001000 13 1 -0.000002779 -0.000003848 0.000004626 14 6 -0.000020613 0.000009143 0.000000665 15 1 0.000001936 0.000002409 0.000001116 16 1 0.000000572 -0.000001793 -0.000001731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030719 RMS 0.000008944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032625 RMS 0.000005448 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 9 10 12 16 17 21 22 23 26 27 28 29 30 31 32 34 35 36 37 38 39 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 --- -0.14453 0.00216 0.01139 0.01310 0.01704 Eigenvalues --- 0.01921 0.02075 0.02915 0.03125 0.03217 Eigenvalues --- 0.03522 0.04171 0.04431 0.04994 0.05415 Eigenvalues --- 0.05992 0.06190 0.06577 0.07056 0.07563 Eigenvalues --- 0.07949 0.08342 0.08681 0.11115 0.13693 Eigenvalues --- 0.14035 0.17795 0.18651 0.30254 0.30705 Eigenvalues --- 0.30889 0.31048 0.31304 0.31716 0.33550 Eigenvalues --- 0.40867 0.41201 0.41276 0.42403 0.50091 Eigenvalues --- 0.50587 0.56262 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R3 R8 1 -0.59021 -0.56949 -0.24047 0.21362 0.20560 R5 D18 D20 A22 D15 1 0.19738 -0.13345 0.12914 0.10935 0.09980 RFO step: Lambda0=1.548594586D-11 Lambda=-1.22775455D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005789 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 2.63250 -0.00003 0.00000 -0.00006 -0.00006 2.63244 R2 2.03563 0.00000 0.00000 -0.00001 -0.00001 2.03563 R3 2.60260 -0.00002 0.00000 -0.00005 -0.00005 2.60255 R4 2.03563 0.00000 0.00000 -0.00001 -0.00001 2.03563 R5 2.60256 -0.00001 0.00000 -0.00001 -0.00001 2.60256 R6 2.03192 0.00000 0.00000 0.00001 0.00001 2.03192 R7 2.02743 0.00000 0.00000 0.00000 0.00000 2.02743 R8 2.61315 -0.00003 0.00000 -0.00006 -0.00006 2.61309 R9 4.16131 0.00000 0.00000 -0.00011 -0.00011 4.16120 R10 2.03192 0.00000 0.00000 0.00000 0.00000 2.03192 R11 2.02743 0.00000 0.00000 0.00000 0.00000 2.02743 R12 4.16111 0.00000 0.00000 0.00008 0.00008 4.16119 R13 2.02595 0.00000 0.00000 -0.00001 -0.00001 2.02594 R14 2.03423 0.00000 0.00000 -0.00001 -0.00001 2.03423 R15 2.02594 0.00000 0.00000 0.00000 0.00000 2.02594 R16 2.03423 0.00000 0.00000 0.00000 0.00000 2.03423 A1 2.06515 -0.00001 0.00000 -0.00004 -0.00004 2.06510 A2 2.11986 0.00000 0.00000 0.00001 0.00001 2.11986 A3 2.07165 0.00001 0.00000 0.00005 0.00005 2.07170 A4 2.06515 0.00000 0.00000 -0.00005 -0.00005 2.06510 A5 2.11986 0.00000 0.00000 0.00000 0.00000 2.11986 A6 2.07168 0.00001 0.00000 0.00003 0.00003 2.07170 A7 2.00585 0.00000 0.00000 -0.00004 -0.00004 2.00580 A8 2.08258 0.00000 0.00000 -0.00001 -0.00001 2.08257 A9 1.60190 0.00000 0.00000 0.00007 0.00007 1.60196 A10 2.08788 0.00000 0.00000 -0.00001 -0.00001 2.08788 A11 1.62640 0.00000 0.00000 -0.00002 -0.00002 1.62639 A12 1.90570 0.00000 0.00000 0.00006 0.00006 1.90577 A13 2.08253 0.00000 0.00000 0.00004 0.00004 2.08258 A14 2.08783 0.00000 0.00000 0.00005 0.00005 2.08788 A15 1.90582 0.00000 0.00000 -0.00006 -0.00006 1.90575 A16 2.00583 0.00000 0.00000 -0.00002 -0.00002 2.00580 A17 1.60194 0.00000 0.00000 0.00002 0.00002 1.60196 A18 1.62649 0.00000 0.00000 -0.00011 -0.00011 1.62638 A19 1.79045 0.00000 0.00000 -0.00003 -0.00003 1.79042 A20 2.10545 0.00000 0.00000 0.00002 0.00002 2.10547 A21 2.08552 0.00000 0.00000 -0.00005 -0.00005 2.08548 A22 1.51290 0.00000 0.00000 0.00005 0.00005 1.51294 A23 1.81907 0.00000 0.00000 -0.00003 -0.00003 1.81904 A24 1.99251 0.00000 0.00000 0.00003 0.00003 1.99254 A25 1.79048 0.00000 0.00000 -0.00006 -0.00006 1.79042 A26 2.10546 0.00000 0.00000 0.00000 0.00000 2.10546 A27 2.08546 0.00000 0.00000 0.00003 0.00003 2.08549 A28 1.51298 0.00000 0.00000 -0.00002 -0.00002 1.51295 A29 1.81902 0.00000 0.00000 0.00002 0.00002 1.81905 A30 1.99254 0.00000 0.00000 -0.00001 -0.00001 1.99253 D1 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D2 2.89301 0.00000 0.00000 -0.00005 -0.00005 2.89296 D3 -2.89297 0.00000 0.00000 -0.00002 -0.00002 -2.89298 D4 0.00010 0.00000 0.00000 -0.00012 -0.00012 -0.00002 D5 1.01041 0.00001 0.00000 0.00011 0.00011 1.01051 D6 -0.62385 0.00000 0.00000 0.00017 0.00017 -0.62368 D7 3.00966 0.00000 0.00000 0.00011 0.00011 3.00977 D8 -1.88160 0.00000 0.00000 0.00005 0.00005 -1.88155 D9 2.76733 0.00000 0.00000 0.00011 0.00011 2.76744 D10 0.11765 0.00000 0.00000 0.00005 0.00005 0.11770 D11 -1.01052 0.00000 0.00000 0.00004 0.00004 -1.01048 D12 0.62362 0.00000 0.00000 0.00008 0.00008 0.62370 D13 -3.00984 0.00000 0.00000 0.00012 0.00012 -3.00973 D14 1.88165 0.00000 0.00000 -0.00008 -0.00008 1.88157 D15 -2.76740 0.00000 0.00000 -0.00003 -0.00003 -2.76743 D16 -0.11768 0.00000 0.00000 0.00000 0.00000 -0.11767 D17 0.00013 0.00000 0.00000 -0.00014 -0.00014 -0.00001 D18 2.63720 0.00000 0.00000 0.00001 0.00001 2.63722 D19 -1.80618 0.00000 0.00000 -0.00015 -0.00015 -1.80633 D20 -2.63720 0.00000 0.00000 0.00000 0.00000 -2.63721 D21 -0.00013 0.00000 0.00000 0.00015 0.00015 0.00002 D22 1.83967 0.00000 0.00000 -0.00001 -0.00001 1.83966 D23 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 D24 -1.83977 0.00000 0.00000 0.00013 0.00013 -1.83964 D25 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D26 3.00012 0.00000 0.00000 0.00007 0.00007 3.00019 D27 0.89411 0.00000 0.00000 0.00004 0.00004 0.89415 D28 -1.09726 0.00000 0.00000 -0.00001 -0.00001 -1.09727 D29 -1.27436 0.00000 0.00000 0.00003 0.00003 -1.27434 D30 2.90282 0.00000 0.00000 0.00000 0.00000 2.90281 D31 0.91145 0.00000 0.00000 -0.00005 -0.00005 0.91140 D32 0.87117 0.00000 0.00000 0.00003 0.00003 0.87120 D33 -1.23484 0.00000 0.00000 0.00000 0.00000 -1.23484 D34 3.05698 0.00000 0.00000 -0.00005 -0.00005 3.05693 D35 -0.87119 0.00000 0.00000 -0.00002 -0.00002 -0.87121 D36 1.23484 0.00000 0.00000 -0.00003 -0.00003 1.23482 D37 -3.05692 0.00000 0.00000 -0.00004 -0.00004 -3.05696 D38 -3.00014 0.00000 0.00000 -0.00006 -0.00006 -3.00020 D39 -0.89410 0.00000 0.00000 -0.00007 -0.00007 -0.89417 D40 1.09732 0.00000 0.00000 -0.00008 -0.00008 1.09724 D41 1.27435 0.00000 0.00000 -0.00003 -0.00003 1.27432 D42 -2.90279 0.00000 0.00000 -0.00004 -0.00004 -2.90283 D43 -0.91137 0.00000 0.00000 -0.00005 -0.00005 -0.91142 Item Value Threshold Converged? Maximum Force 0.000033 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000232 0.000060 NO RMS Displacement 0.000058 0.000040 NO Predicted change in Energy=-6.131036D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298930 -0.072779 0.550231 2 6 0 -0.801670 1.226172 0.527876 3 1 0 -0.914671 -0.851974 0.967475 4 1 0 -1.786287 1.400048 0.928714 5 6 0 1.518958 2.142184 1.885287 6 1 0 2.112249 2.929122 1.455299 7 1 0 0.832027 2.458191 2.646414 8 6 0 2.018001 0.852780 1.907473 9 1 0 2.991368 0.657680 1.494377 10 1 0 1.713877 0.179678 2.685607 11 6 0 0.014568 2.308733 0.285938 12 1 0 0.831162 2.233676 -0.404643 13 1 0 -0.379352 3.304471 0.396003 14 6 0 1.036098 -0.330652 0.331341 15 1 0 1.597442 0.253773 -0.370588 16 1 0 1.413705 -1.328332 0.475672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393026 0.000000 3 H 1.077207 2.127137 0.000000 4 H 2.127135 1.077207 2.415124 0.000000 5 C 3.161195 2.840239 3.966096 3.520007 0.000000 6 H 3.955293 3.500154 4.867947 4.220657 1.075247 7 H 3.475465 2.945342 4.102071 3.305409 1.072869 8 C 2.840236 3.161211 3.519993 3.966117 1.382787 9 H 3.500149 3.955306 4.220642 4.867964 2.127099 10 H 2.945328 3.475475 3.305382 4.102088 2.128364 11 C 2.416553 1.377213 3.364230 2.117061 2.202010 12 H 2.740188 2.133260 3.801563 3.053493 2.392742 13 H 3.381726 2.124869 4.229561 2.426947 2.678145 14 C 1.377212 2.416551 2.117060 3.364229 2.960205 15 H 2.133253 2.740171 3.053490 3.801547 2.942997 16 H 2.124874 3.381731 2.426957 4.229569 3.747342 6 7 8 9 10 6 H 0.000000 7 H 1.810939 0.000000 8 C 2.127097 2.128359 0.000000 9 H 2.435944 3.038385 1.075246 0.000000 10 H 3.038387 2.443525 1.072870 1.810939 0.000000 11 C 2.480435 2.502484 2.960223 3.612151 3.630280 12 H 2.363094 3.059306 2.943016 3.279715 3.814150 13 H 2.733326 2.692207 3.747350 4.424215 4.403206 14 C 3.612133 3.630269 2.202007 2.480429 2.502476 15 H 3.279692 3.814134 2.392748 2.363105 3.059310 16 H 4.424200 4.403207 2.678149 2.733318 2.692214 11 12 13 14 15 11 C 0.000000 12 H 1.072083 0.000000 13 H 1.076468 1.803602 0.000000 14 C 2.830536 2.675715 3.901512 0.000000 15 H 2.675701 2.123290 3.715122 1.072084 0.000000 16 H 3.901515 3.715133 4.968326 1.076468 1.803599 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 1.306982 0.696541 0.284548 2 6 0 1.307020 -0.696485 0.284543 3 1 0 1.847496 1.207604 1.063672 4 1 0 1.847568 -1.207520 1.063662 5 6 0 -1.532653 -0.691422 0.228083 6 1 0 -2.051217 -1.218010 -0.552911 7 1 0 -1.456476 -1.221787 1.157576 8 6 0 -1.532688 0.691365 0.228085 9 1 0 -2.051271 1.217934 -0.552909 10 1 0 -1.456522 1.221738 1.157576 11 6 0 0.420462 -1.415263 -0.486229 12 1 0 0.127339 -1.061655 -1.454940 13 1 0 0.364384 -2.484157 -0.371760 14 6 0 0.420397 1.415273 -0.486234 15 1 0 0.127300 1.061635 -1.454943 16 1 0 0.364277 2.484169 -0.371795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4410401 3.5970605 2.3356916 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 226.9142474111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-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 0.000000 -0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19591165. 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(RHF) = -232.879605594 A.U. after 9 cycles NFock= 9 Conv=0.97D-09 -V/T= 2.0006 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 0.000001380 -0.000002815 0.000000126 2 6 -0.000000008 0.000002887 0.000002195 3 1 -0.000000309 -0.000001648 -0.000000436 4 1 -0.000000783 0.000001338 0.000000071 5 6 0.000000962 0.000001461 0.000003142 6 1 -0.000000227 -0.000000547 -0.000000347 7 1 -0.000000049 0.000000729 -0.000000693 8 6 -0.000000437 -0.000001349 0.000001246 9 1 -0.000000251 0.000000462 -0.000000420 10 1 0.000000893 0.000000399 -0.000000404 11 6 -0.000002099 -0.000001206 -0.000001503 12 1 0.000001268 -0.000000111 -0.000000478 13 1 -0.000000124 0.000000554 -0.000000205 14 6 -0.000000831 -0.000000949 -0.000003572 15 1 0.000001016 0.000000677 -0.000000024 16 1 -0.000000403 0.000000118 0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003572 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003929 RMS 0.000000710 Search for a saddle point. Step number 44 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 12 16 17 21 22 23 26 27 28 29 30 31 32 34 35 36 37 38 39 41 42 43 44 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 0 Eigenvalues --- -0.14496 0.00216 0.01048 0.01321 0.01753 Eigenvalues --- 0.01939 0.02078 0.02918 0.03159 0.03367 Eigenvalues --- 0.03534 0.04153 0.04406 0.04958 0.05421 Eigenvalues --- 0.05995 0.06199 0.06619 0.07020 0.07531 Eigenvalues --- 0.07813 0.08355 0.08685 0.11122 0.13871 Eigenvalues --- 0.14050 0.17843 0.18663 0.30256 0.30706 Eigenvalues --- 0.30892 0.31063 0.31312 0.31720 0.33586 Eigenvalues --- 0.40867 0.41201 0.41281 0.42423 0.50107 Eigenvalues --- 0.50486 0.56648 Eigenvectors required to have negative eigenvalues: R9 R12 R1 R3 R8 1 -0.58579 -0.57270 -0.23914 0.21479 0.20623 R5 D18 D20 A22 D15 1 0.19708 -0.13415 0.12831 0.10737 0.10043 RFO step: Lambda0=3.982568442D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000873 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 2.63244 0.00000 0.00000 0.00000 0.00000 2.63244 R2 2.03563 0.00000 0.00000 0.00000 0.00000 2.03563 R3 2.60255 0.00000 0.00000 0.00001 0.00001 2.60256 R4 2.03563 0.00000 0.00000 0.00000 0.00000 2.03563 R5 2.60256 0.00000 0.00000 0.00000 0.00000 2.60256 R6 2.03192 0.00000 0.00000 0.00000 0.00000 2.03192 R7 2.02743 0.00000 0.00000 0.00000 0.00000 2.02743 R8 2.61309 0.00000 0.00000 0.00001 0.00001 2.61309 R9 4.16120 0.00000 0.00000 -0.00001 -0.00001 4.16118 R10 2.03192 0.00000 0.00000 0.00000 0.00000 2.03192 R11 2.02743 0.00000 0.00000 0.00000 0.00000 2.02743 R12 4.16119 0.00000 0.00000 0.00000 0.00000 4.16119 R13 2.02594 0.00000 0.00000 0.00000 0.00000 2.02595 R14 2.03423 0.00000 0.00000 0.00000 0.00000 2.03423 R15 2.02594 0.00000 0.00000 0.00000 0.00000 2.02595 R16 2.03423 0.00000 0.00000 0.00000 0.00000 2.03423 A1 2.06510 0.00000 0.00000 0.00001 0.00001 2.06511 A2 2.11986 0.00000 0.00000 0.00000 0.00000 2.11986 A3 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A4 2.06510 0.00000 0.00000 0.00001 0.00001 2.06511 A5 2.11986 0.00000 0.00000 0.00000 0.00000 2.11986 A6 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A7 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A8 2.08257 0.00000 0.00000 -0.00001 -0.00001 2.08257 A9 1.60196 0.00000 0.00000 0.00000 0.00000 1.60196 A10 2.08788 0.00000 0.00000 0.00001 0.00001 2.08788 A11 1.62639 0.00000 0.00000 0.00001 0.00001 1.62639 A12 1.90577 0.00000 0.00000 -0.00001 -0.00001 1.90576 A13 2.08258 0.00000 0.00000 -0.00001 -0.00001 2.08257 A14 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A15 1.90575 0.00000 0.00000 0.00001 0.00001 1.90576 A16 2.00580 0.00000 0.00000 0.00000 0.00000 2.00581 A17 1.60196 0.00000 0.00000 0.00000 0.00000 1.60195 A18 1.62638 0.00000 0.00000 0.00001 0.00001 1.62639 A19 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A20 2.10547 0.00000 0.00000 0.00000 0.00000 2.10547 A21 2.08548 0.00000 0.00000 0.00000 0.00000 2.08548 A22 1.51294 0.00000 0.00000 0.00001 0.00001 1.51295 A23 1.81904 0.00000 0.00000 0.00000 0.00000 1.81904 A24 1.99254 0.00000 0.00000 0.00000 0.00000 1.99254 A25 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A26 2.10546 0.00000 0.00000 0.00001 0.00001 2.10547 A27 2.08549 0.00000 0.00000 -0.00001 -0.00001 2.08548 A28 1.51295 0.00000 0.00000 0.00000 0.00000 1.51295 A29 1.81905 0.00000 0.00000 -0.00001 -0.00001 1.81904 A30 1.99253 0.00000 0.00000 0.00001 0.00001 1.99254 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 2.89296 0.00000 0.00000 0.00002 0.00002 2.89298 D3 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89299 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 1.01051 0.00000 0.00000 -0.00001 -0.00001 1.01051 D6 -0.62368 0.00000 0.00000 0.00000 0.00000 -0.62368 D7 3.00977 0.00000 0.00000 -0.00002 -0.00002 3.00975 D8 -1.88155 0.00000 0.00000 -0.00002 -0.00002 -1.88157 D9 2.76744 0.00000 0.00000 -0.00001 -0.00001 2.76743 D10 0.11770 0.00000 0.00000 -0.00003 -0.00003 0.11767 D11 -1.01048 0.00000 0.00000 -0.00002 -0.00002 -1.01051 D12 0.62370 0.00000 0.00000 -0.00001 -0.00001 0.62369 D13 -3.00973 0.00000 0.00000 -0.00002 -0.00002 -3.00975 D14 1.88157 0.00000 0.00000 0.00000 0.00000 1.88157 D15 -2.76743 0.00000 0.00000 0.00001 0.00001 -2.76742 D16 -0.11767 0.00000 0.00000 0.00000 0.00000 -0.11767 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.63722 0.00000 0.00000 -0.00001 -0.00001 2.63721 D19 -1.80633 0.00000 0.00000 0.00001 0.00001 -1.80632 D20 -2.63721 0.00000 0.00000 0.00000 0.00000 -2.63721 D21 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 1.83966 0.00000 0.00000 0.00000 0.00000 1.83967 D23 1.80632 0.00000 0.00000 -0.00001 -0.00001 1.80631 D24 -1.83964 0.00000 0.00000 -0.00002 -0.00002 -1.83966 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.00019 0.00000 0.00000 0.00000 0.00000 3.00019 D27 0.89415 0.00000 0.00000 0.00000 0.00000 0.89415 D28 -1.09727 0.00000 0.00000 0.00000 0.00000 -1.09727 D29 -1.27434 0.00000 0.00000 0.00000 0.00000 -1.27433 D30 2.90281 0.00000 0.00000 0.00000 0.00000 2.90281 D31 0.91140 0.00000 0.00000 0.00000 0.00000 0.91140 D32 0.87120 0.00000 0.00000 0.00001 0.00001 0.87121 D33 -1.23484 0.00000 0.00000 0.00001 0.00001 -1.23483 D34 3.05693 0.00000 0.00000 0.00001 0.00001 3.05694 D35 -0.87121 0.00000 0.00000 0.00000 0.00000 -0.87122 D36 1.23482 0.00000 0.00000 0.00000 0.00000 1.23482 D37 -3.05696 0.00000 0.00000 0.00001 0.00001 -3.05695 D38 -3.00020 0.00000 0.00000 0.00001 0.00001 -3.00019 D39 -0.89417 0.00000 0.00000 0.00002 0.00002 -0.89415 D40 1.09724 0.00000 0.00000 0.00002 0.00002 1.09726 D41 1.27432 0.00000 0.00000 0.00001 0.00001 1.27433 D42 -2.90283 0.00000 0.00000 0.00001 0.00001 -2.90282 D43 -0.91142 0.00000 0.00000 0.00002 0.00002 -0.91140 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000030 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-1.372809D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0772 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3772 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0772 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3772 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0752 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0729 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3828 -DE/DX = 0.0 ! ! R9 R(5,11) 2.202 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0752 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0729 -DE/DX = 0.0 ! ! R12 R(8,14) 2.202 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0721 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0765 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0721 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0765 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3217 -DE/DX = 0.0 ! ! A2 A(2,1,14) 121.4591 -DE/DX = 0.0 ! ! A3 A(3,1,14) 118.6999 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3215 -DE/DX = 0.0 ! ! A5 A(1,2,11) 121.4592 -DE/DX = 0.0 ! ! A6 A(4,2,11) 118.6999 -DE/DX = 0.0 ! ! A7 A(6,5,7) 114.9241 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.3226 -DE/DX = 0.0 ! ! A9 A(6,5,11) 91.7856 -DE/DX = 0.0 ! ! A10 A(7,5,8) 119.6265 -DE/DX = 0.0 ! ! A11 A(7,5,11) 93.1851 -DE/DX = 0.0 ! ! A12 A(8,5,11) 109.1924 -DE/DX = 0.0 ! ! A13 A(5,8,9) 119.3229 -DE/DX = 0.0 ! ! A14 A(5,8,10) 119.6268 -DE/DX = 0.0 ! ! A15 A(5,8,14) 109.1915 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.9241 -DE/DX = 0.0 ! ! A17 A(9,8,14) 91.7855 -DE/DX = 0.0 ! ! A18 A(10,8,14) 93.1848 -DE/DX = 0.0 ! ! A19 A(2,11,5) 102.5835 -DE/DX = 0.0 ! ! A20 A(2,11,12) 120.6346 -DE/DX = 0.0 ! ! A21 A(2,11,13) 119.4891 -DE/DX = 0.0 ! ! A22 A(5,11,12) 86.6853 -DE/DX = 0.0 ! ! A23 A(5,11,13) 104.2235 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.1642 -DE/DX = 0.0 ! ! A25 A(1,14,8) 102.5835 -DE/DX = 0.0 ! ! A26 A(1,14,15) 120.634 -DE/DX = 0.0 ! ! A27 A(1,14,16) 119.4896 -DE/DX = 0.0 ! ! A28 A(8,14,15) 86.6858 -DE/DX = 0.0 ! ! A29 A(8,14,16) 104.2238 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.1638 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0003 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) 165.7545 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) -165.7558 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) -0.001 -DE/DX = 0.0 ! ! D5 D(2,1,14,8) 57.8982 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) -35.734 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) 172.4471 -DE/DX = 0.0 ! ! D8 D(3,1,14,8) -107.805 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) 158.5627 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 6.7439 -DE/DX = 0.0 ! ! D11 D(1,2,11,5) -57.8964 -DE/DX = 0.0 ! ! D12 D(1,2,11,12) 35.7354 -DE/DX = 0.0 ! ! D13 D(1,2,11,13) -172.4446 -DE/DX = 0.0 ! ! D14 D(4,2,11,5) 107.8061 -DE/DX = 0.0 ! ! D15 D(4,2,11,12) -158.5621 -DE/DX = 0.0 ! ! D16 D(4,2,11,13) -6.7421 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) -0.0005 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 151.1013 -DE/DX = 0.0 ! ! D19 D(6,5,8,14) -103.4948 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -151.1008 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) 0.001 -DE/DX = 0.0 ! ! D22 D(7,5,8,14) 105.4048 -DE/DX = 0.0 ! ! D23 D(11,5,8,9) 103.4945 -DE/DX = 0.0 ! ! D24 D(11,5,8,10) -105.4037 -DE/DX = 0.0 ! ! D25 D(11,5,8,14) 0.0002 -DE/DX = 0.0 ! ! D26 D(6,5,11,2) 171.898 -DE/DX = 0.0 ! ! D27 D(6,5,11,12) 51.2309 -DE/DX = 0.0 ! ! D28 D(6,5,11,13) -62.8688 -DE/DX = 0.0 ! ! D29 D(7,5,11,2) -73.014 -DE/DX = 0.0 ! ! D30 D(7,5,11,12) 166.3188 -DE/DX = 0.0 ! ! D31 D(7,5,11,13) 52.2192 -DE/DX = 0.0 ! ! D32 D(8,5,11,2) 49.9161 -DE/DX = 0.0 ! ! D33 D(8,5,11,12) -70.751 -DE/DX = 0.0 ! ! D34 D(8,5,11,13) 175.1493 -DE/DX = 0.0 ! ! D35 D(5,8,14,1) -49.9168 -DE/DX = 0.0 ! ! D36 D(5,8,14,15) 70.7498 -DE/DX = 0.0 ! ! D37 D(5,8,14,16) -175.1508 -DE/DX = 0.0 ! ! D38 D(9,8,14,1) -171.8987 -DE/DX = 0.0 ! ! D39 D(9,8,14,15) -51.2321 -DE/DX = 0.0 ! ! D40 D(9,8,14,16) 62.8673 -DE/DX = 0.0 ! ! D41 D(10,8,14,1) 73.0133 -DE/DX = 0.0 ! ! D42 D(10,8,14,15) -166.32 -DE/DX = 0.0 ! ! D43 D(10,8,14,16) -52.2206 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298930 -0.072779 0.550231 2 6 0 -0.801670 1.226172 0.527876 3 1 0 -0.914671 -0.851974 0.967475 4 1 0 -1.786287 1.400048 0.928714 5 6 0 1.518958 2.142184 1.885287 6 1 0 2.112249 2.929122 1.455299 7 1 0 0.832027 2.458191 2.646414 8 6 0 2.018001 0.852780 1.907473 9 1 0 2.991368 0.657680 1.494377 10 1 0 1.713877 0.179678 2.685607 11 6 0 0.014568 2.308733 0.285938 12 1 0 0.831162 2.233676 -0.404643 13 1 0 -0.379352 3.304471 0.396003 14 6 0 1.036098 -0.330652 0.331341 15 1 0 1.597442 0.253773 -0.370588 16 1 0 1.413705 -1.328332 0.475672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393026 0.000000 3 H 1.077207 2.127137 0.000000 4 H 2.127135 1.077207 2.415124 0.000000 5 C 3.161195 2.840239 3.966096 3.520007 0.000000 6 H 3.955293 3.500154 4.867947 4.220657 1.075247 7 H 3.475465 2.945342 4.102071 3.305409 1.072869 8 C 2.840236 3.161211 3.519993 3.966117 1.382787 9 H 3.500149 3.955306 4.220642 4.867964 2.127099 10 H 2.945328 3.475475 3.305382 4.102088 2.128364 11 C 2.416553 1.377213 3.364230 2.117061 2.202010 12 H 2.740188 2.133260 3.801563 3.053493 2.392742 13 H 3.381726 2.124869 4.229561 2.426947 2.678145 14 C 1.377212 2.416551 2.117060 3.364229 2.960205 15 H 2.133253 2.740171 3.053490 3.801547 2.942997 16 H 2.124874 3.381731 2.426957 4.229569 3.747342 6 7 8 9 10 6 H 0.000000 7 H 1.810939 0.000000 8 C 2.127097 2.128359 0.000000 9 H 2.435944 3.038385 1.075246 0.000000 10 H 3.038387 2.443525 1.072870 1.810939 0.000000 11 C 2.480435 2.502484 2.960223 3.612151 3.630280 12 H 2.363094 3.059306 2.943016 3.279715 3.814150 13 H 2.733326 2.692207 3.747350 4.424215 4.403206 14 C 3.612133 3.630269 2.202007 2.480429 2.502476 15 H 3.279692 3.814134 2.392748 2.363105 3.059310 16 H 4.424200 4.403207 2.678149 2.733318 2.692214 11 12 13 14 15 11 C 0.000000 12 H 1.072083 0.000000 13 H 1.076468 1.803602 0.000000 14 C 2.830536 2.675715 3.901512 0.000000 15 H 2.675701 2.123290 3.715122 1.072084 0.000000 16 H 3.901515 3.715133 4.968326 1.076468 1.803599 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 1.306982 0.696541 0.284548 2 6 0 1.307020 -0.696485 0.284543 3 1 0 1.847496 1.207604 1.063672 4 1 0 1.847568 -1.207520 1.063662 5 6 0 -1.532653 -0.691422 0.228083 6 1 0 -2.051217 -1.218010 -0.552911 7 1 0 -1.456476 -1.221787 1.157576 8 6 0 -1.532688 0.691365 0.228085 9 1 0 -2.051271 1.217934 -0.552909 10 1 0 -1.456522 1.221738 1.157576 11 6 0 0.420462 -1.415263 -0.486229 12 1 0 0.127339 -1.061655 -1.454940 13 1 0 0.364384 -2.484157 -0.371760 14 6 0 0.420397 1.415273 -0.486234 15 1 0 0.127300 1.061635 -1.454943 16 1 0 0.364277 2.484169 -0.371795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4410401 3.5970605 2.3356916 ********************************************************************** 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 -- -11.23003 -11.23000 -11.22311 -11.22185 -11.21337 Alpha occ. eigenvalues -- -11.21220 -1.09226 -1.01123 -0.97434 -0.84738 Alpha occ. eigenvalues -- -0.79361 -0.71190 -0.66751 -0.63499 -0.58984 Alpha occ. eigenvalues -- -0.56482 -0.56184 -0.51608 -0.50094 -0.48401 Alpha occ. eigenvalues -- -0.47226 -0.30030 -0.29615 Alpha virt. eigenvalues -- 0.13918 0.16531 0.23871 0.25716 0.29471 Alpha virt. eigenvalues -- 0.29535 0.30227 0.31744 0.33079 0.35450 Alpha virt. eigenvalues -- 0.36046 0.39367 0.42303 0.46329 0.49413 Alpha virt. eigenvalues -- 0.53907 0.61426 0.65568 0.69925 0.71591 Alpha virt. eigenvalues -- 0.77646 0.79163 0.80233 0.83112 0.86887 Alpha virt. eigenvalues -- 0.87491 0.89982 0.91133 0.93557 1.00474 Alpha virt. eigenvalues -- 1.02783 1.07856 1.12348 1.13522 1.14203 Alpha virt. eigenvalues -- 1.16273 1.16456 1.17900 1.22479 1.23136 Alpha virt. eigenvalues -- 1.23485 1.26126 1.26849 1.30474 1.33268 Alpha virt. eigenvalues -- 1.37964 1.41637 1.49725 1.54233 1.65881 Alpha virt. eigenvalues -- 1.67096 1.77443 1.81458 1.90515 1.90897 Alpha virt. eigenvalues -- 2.03749 2.07383 2.11248 2.23678 2.25854 Alpha virt. eigenvalues -- 2.28804 2.30953 2.34153 2.37627 2.38948 Alpha virt. eigenvalues -- 2.42309 2.48525 2.53196 2.53742 2.58944 Alpha virt. eigenvalues -- 2.61375 2.61911 2.78152 2.89978 2.93519 Alpha virt. eigenvalues -- 2.96612 2.96946 3.04220 3.06674 3.25215 Alpha virt. eigenvalues -- 3.44420 4.56151 4.67643 4.70943 4.72740 Alpha virt. eigenvalues -- 4.86856 4.97599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895487 0.543245 0.397997 -0.039308 -0.029579 0.000384 2 C 0.543245 4.895487 -0.039307 0.397997 -0.024947 0.000881 3 H 0.397997 -0.039307 0.505757 -0.003251 -0.000060 0.000003 4 H -0.039308 0.397997 -0.003251 0.505758 0.000628 -0.000028 5 C -0.029579 -0.024947 -0.000060 0.000628 5.135840 0.398313 6 H 0.000384 0.000881 0.000003 -0.000028 0.398313 0.505665 7 H 0.001383 -0.004657 0.000011 0.000134 0.401448 -0.029197 8 C -0.024948 -0.029578 0.000628 -0.000060 0.521286 -0.041005 9 H 0.000881 0.000384 -0.000028 0.000003 -0.041005 -0.003874 10 H -0.004657 0.001383 0.000134 0.000011 -0.037009 0.002886 11 C -0.059266 0.546814 0.003524 -0.042142 0.103149 -0.014287 12 H -0.002450 -0.042136 0.000016 0.003034 -0.022604 -0.002690 13 H 0.003432 -0.034835 -0.000103 -0.003748 -0.006160 -0.000063 14 C 0.546815 -0.059266 -0.042142 0.003524 -0.020874 0.001366 15 H -0.042137 -0.002451 0.003034 0.000016 -0.006415 0.000374 16 H -0.034834 0.003432 -0.003748 -0.000103 0.000758 -0.000023 7 8 9 10 11 12 1 C 0.001383 -0.024948 0.000881 -0.004657 -0.059266 -0.002450 2 C -0.004657 -0.029578 0.000384 0.001383 0.546814 -0.042136 3 H 0.000011 0.000628 -0.000028 0.000134 0.003524 0.000016 4 H 0.000134 -0.000060 0.000003 0.000011 -0.042142 0.003034 5 C 0.401448 0.521286 -0.041005 -0.037009 0.103149 -0.022604 6 H -0.029197 -0.041005 -0.003874 0.002886 -0.014287 -0.002690 7 H 0.490394 -0.037009 0.002886 -0.003916 -0.012154 0.001024 8 C -0.037009 5.135837 0.398313 0.401447 -0.020873 -0.006414 9 H 0.002886 0.398313 0.505664 -0.029197 0.001366 0.000374 10 H -0.003916 0.401447 -0.029197 0.490394 0.000988 0.000021 11 C -0.012154 -0.020873 0.001366 0.000988 5.130498 0.403948 12 H 0.001024 -0.006414 0.000374 0.000021 0.403948 0.499288 13 H -0.000408 0.000758 -0.000023 -0.000027 0.390982 -0.029704 14 C 0.000988 0.103147 -0.014287 -0.012154 -0.035432 0.000488 15 H 0.000021 -0.022604 -0.002690 0.001024 0.000488 0.002755 16 H -0.000027 -0.006160 -0.000063 -0.000408 0.000496 -0.000050 13 14 15 16 1 C 0.003432 0.546815 -0.042137 -0.034834 2 C -0.034835 -0.059266 -0.002451 0.003432 3 H -0.000103 -0.042142 0.003034 -0.003748 4 H -0.003748 0.003524 0.000016 -0.000103 5 C -0.006160 -0.020874 -0.006415 0.000758 6 H -0.000063 0.001366 0.000374 -0.000023 7 H -0.000408 0.000988 0.000021 -0.000027 8 C 0.000758 0.103147 -0.022604 -0.006160 9 H -0.000023 -0.014287 -0.002690 -0.000063 10 H -0.000027 -0.012154 0.001024 -0.000408 11 C 0.390982 -0.035432 0.000488 0.000496 12 H -0.029704 0.000488 0.002755 -0.000050 13 H 0.499145 0.000496 -0.000050 -0.000002 14 C 0.000496 5.130500 0.403948 0.390982 15 H -0.000050 0.403948 0.499290 -0.029705 16 H -0.000002 0.390982 -0.029705 0.499145 Mulliken charges: 1 1 C -0.152446 2 C -0.152448 3 H 0.177535 4 H 0.177534 5 C -0.372768 6 H 0.181294 7 H 0.189077 8 C -0.372767 9 H 0.181295 10 H 0.189078 11 C -0.398099 12 H 0.195100 13 H 0.180308 14 C -0.398100 15 H 0.195099 16 H 0.180308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025088 2 C 0.025086 5 C -0.002397 8 C -0.002394 11 C -0.022690 14 C -0.022693 Electronic spatial extent (au): = 600.0052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5042 Y= 0.0000 Z= -0.0491 Tot= 0.5065 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7026 YY= -35.8479 ZZ= -37.1064 XY= -0.0001 XZ= 2.8663 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4836 YY= 2.3711 ZZ= 1.1126 XY= -0.0001 XZ= 2.8663 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1561 YYY= 0.0000 ZZZ= -0.3674 XYY= -1.3979 XXY= 0.0001 XXZ= 2.2268 XZZ= -1.1985 YZZ= 0.0000 YYZ= 1.2628 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.9641 YYYY= -306.7899 ZZZZ= -100.8467 XXXY= -0.0009 XXXZ= 18.7306 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= 3.5028 ZZZY= 0.0002 XXYY= -120.0224 XXZZ= -80.9231 YYZZ= -70.5827 XXYZ= 0.0001 YYXZ= 4.8978 ZZXY= 0.0001 N-N= 2.269142474111D+02 E-N=-9.956235461588D+02 KE= 2.327359158767D+02 1\1\GINC-CX1-15-35-1\FTS\RHF\6-31G(d)\C6H10\SCAN-USER-1\05-Feb-2014\0\ \# opt=(calcfc,tight,ts,noeigen) freq hf/6-31g(d) geom=connectivity in t=ultrafine scf=conver=9\\Title Card Required\\0,1\C,-0.29892999,-0.07 27793192,0.5502309616\C,-0.8016699513,1.2261723714,0.5278763399\H,-0.9 146710054,-0.8519743555,0.9674750036\H,-1.7862873899,1.4000483692,0.92 87140922\C,1.5189583727,2.1421838021,1.8852871713\H,2.1122494604,2.929 1217365,1.4552991368\H,0.8320272664,2.4581913855,2.6464138148\C,2.0180 014751,0.8527798393,1.9074732905\H,2.9913679096,0.65768025,1.494377179 5\H,1.7138766346,0.1796784732,2.6856074292\C,0.0145681811,2.3087325258 ,0.2859378408\H,0.8311624761,2.2336764224,-0.4046430347\H,-0.379352129 9,3.3044709007,0.3960031619\C,1.0360984934,-0.330651535,0.3313414137\H ,1.5974417792,0.2537728916,-0.3705881646\H,1.4137047981,-1.328332098,0 .4756715336\\Version=ES64L-G09RevD.01\State=1-A\HF=-232.8796056\RMSD=9 .705e-10\RMSF=1.258e-06\Dipole=0.1691497,0.0668643,0.0814525\Quadrupol e=0.3286961,1.5154723,-1.8441685,-0.5957015,-2.3622355,-0.9763125\PG=C 01 [X(C6H10)]\\@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 14 minutes 20.8 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 5 14:21:51 2014. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/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=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-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; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,7=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,-0.29892999,-0.0727793192,0.5502309616 C,0,-0.8016699513,1.2261723714,0.5278763399 H,0,-0.9146710054,-0.8519743555,0.9674750036 H,0,-1.7862873899,1.4000483692,0.9287140922 C,0,1.5189583727,2.1421838021,1.8852871713 H,0,2.1122494604,2.9291217365,1.4552991368 H,0,0.8320272664,2.4581913855,2.6464138148 C,0,2.0180014751,0.8527798393,1.9074732905 H,0,2.9913679096,0.65768025,1.4943771795 H,0,1.7138766346,0.1796784732,2.6856074292 C,0,0.0145681811,2.3087325258,0.2859378408 H,0,0.8311624761,2.2336764224,-0.4046430347 H,0,-0.3793521299,3.3044709007,0.3960031619 C,0,1.0360984934,-0.330651535,0.3313414137 H,0,1.5974417792,0.2537728916,-0.3705881646 H,0,1.4137047981,-1.328332098,0.4756715336 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0772 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3772 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0772 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3772 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0752 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0729 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.3828 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.202 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0752 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0729 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.202 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0721 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0765 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0721 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0765 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3217 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 121.4591 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 118.6999 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3215 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 121.4592 calculate D2E/DX2 analytically ! ! A6 A(4,2,11) 118.6999 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 114.9241 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 119.3226 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 91.7856 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 119.6265 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 93.1851 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 109.1924 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 119.3229 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 119.6268 calculate D2E/DX2 analytically ! ! A15 A(5,8,14) 109.1915 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.9241 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 91.7855 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 93.1848 calculate D2E/DX2 analytically ! ! A19 A(2,11,5) 102.5835 calculate D2E/DX2 analytically ! ! A20 A(2,11,12) 120.6346 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 119.4891 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 86.6853 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 104.2235 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.1642 calculate D2E/DX2 analytically ! ! A25 A(1,14,8) 102.5835 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 120.634 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 119.4896 calculate D2E/DX2 analytically ! ! A28 A(8,14,15) 86.6858 calculate D2E/DX2 analytically ! ! A29 A(8,14,16) 104.2238 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.1638 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0003 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,11) 165.7545 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,4) -165.7558 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) -0.001 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,8) 57.8982 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,15) -35.734 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,16) 172.4471 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,8) -107.805 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) 158.5627 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) 6.7439 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,5) -57.8964 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,12) 35.7354 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,13) -172.4446 calculate D2E/DX2 analytically ! ! D14 D(4,2,11,5) 107.8061 calculate D2E/DX2 analytically ! ! D15 D(4,2,11,12) -158.5621 calculate D2E/DX2 analytically ! ! D16 D(4,2,11,13) -6.7421 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) -0.0005 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 151.1013 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,14) -103.4948 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -151.1008 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) 0.001 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,14) 105.4048 calculate D2E/DX2 analytically ! ! D23 D(11,5,8,9) 103.4945 calculate D2E/DX2 analytically ! ! D24 D(11,5,8,10) -105.4037 calculate D2E/DX2 analytically ! ! D25 D(11,5,8,14) 0.0002 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,2) 171.898 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,12) 51.2309 calculate D2E/DX2 analytically ! ! D28 D(6,5,11,13) -62.8688 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,2) -73.014 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,12) 166.3188 calculate D2E/DX2 analytically ! ! D31 D(7,5,11,13) 52.2192 calculate D2E/DX2 analytically ! ! D32 D(8,5,11,2) 49.9161 calculate D2E/DX2 analytically ! ! D33 D(8,5,11,12) -70.751 calculate D2E/DX2 analytically ! ! D34 D(8,5,11,13) 175.1493 calculate D2E/DX2 analytically ! ! D35 D(5,8,14,1) -49.9168 calculate D2E/DX2 analytically ! ! D36 D(5,8,14,15) 70.7498 calculate D2E/DX2 analytically ! ! D37 D(5,8,14,16) -175.1508 calculate D2E/DX2 analytically ! ! D38 D(9,8,14,1) -171.8987 calculate D2E/DX2 analytically ! ! D39 D(9,8,14,15) -51.2321 calculate D2E/DX2 analytically ! ! D40 D(9,8,14,16) 62.8673 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,1) 73.0133 calculate D2E/DX2 analytically ! ! D42 D(10,8,14,15) -166.32 calculate D2E/DX2 analytically ! ! D43 D(10,8,14,16) -52.2206 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 -0.298930 -0.072779 0.550231 2 6 0 -0.801670 1.226172 0.527876 3 1 0 -0.914671 -0.851974 0.967475 4 1 0 -1.786287 1.400048 0.928714 5 6 0 1.518958 2.142184 1.885287 6 1 0 2.112249 2.929122 1.455299 7 1 0 0.832027 2.458191 2.646414 8 6 0 2.018001 0.852780 1.907473 9 1 0 2.991368 0.657680 1.494377 10 1 0 1.713877 0.179678 2.685607 11 6 0 0.014568 2.308733 0.285938 12 1 0 0.831162 2.233676 -0.404643 13 1 0 -0.379352 3.304471 0.396003 14 6 0 1.036098 -0.330652 0.331341 15 1 0 1.597442 0.253773 -0.370588 16 1 0 1.413705 -1.328332 0.475672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393026 0.000000 3 H 1.077207 2.127137 0.000000 4 H 2.127135 1.077207 2.415124 0.000000 5 C 3.161195 2.840239 3.966096 3.520007 0.000000 6 H 3.955293 3.500154 4.867947 4.220657 1.075247 7 H 3.475465 2.945342 4.102071 3.305409 1.072869 8 C 2.840236 3.161211 3.519993 3.966117 1.382787 9 H 3.500149 3.955306 4.220642 4.867964 2.127099 10 H 2.945328 3.475475 3.305382 4.102088 2.128364 11 C 2.416553 1.377213 3.364230 2.117061 2.202010 12 H 2.740188 2.133260 3.801563 3.053493 2.392742 13 H 3.381726 2.124869 4.229561 2.426947 2.678145 14 C 1.377212 2.416551 2.117060 3.364229 2.960205 15 H 2.133253 2.740171 3.053490 3.801547 2.942997 16 H 2.124874 3.381731 2.426957 4.229569 3.747342 6 7 8 9 10 6 H 0.000000 7 H 1.810939 0.000000 8 C 2.127097 2.128359 0.000000 9 H 2.435944 3.038385 1.075246 0.000000 10 H 3.038387 2.443525 1.072870 1.810939 0.000000 11 C 2.480435 2.502484 2.960223 3.612151 3.630280 12 H 2.363094 3.059306 2.943016 3.279715 3.814150 13 H 2.733326 2.692207 3.747350 4.424215 4.403206 14 C 3.612133 3.630269 2.202007 2.480429 2.502476 15 H 3.279692 3.814134 2.392748 2.363105 3.059310 16 H 4.424200 4.403207 2.678149 2.733318 2.692214 11 12 13 14 15 11 C 0.000000 12 H 1.072083 0.000000 13 H 1.076468 1.803602 0.000000 14 C 2.830536 2.675715 3.901512 0.000000 15 H 2.675701 2.123290 3.715122 1.072084 0.000000 16 H 3.901515 3.715133 4.968326 1.076468 1.803599 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 1.306982 0.696541 0.284548 2 6 0 1.307020 -0.696485 0.284543 3 1 0 1.847496 1.207604 1.063672 4 1 0 1.847568 -1.207520 1.063662 5 6 0 -1.532653 -0.691422 0.228083 6 1 0 -2.051217 -1.218010 -0.552911 7 1 0 -1.456476 -1.221787 1.157576 8 6 0 -1.532688 0.691365 0.228085 9 1 0 -2.051271 1.217934 -0.552909 10 1 0 -1.456522 1.221738 1.157576 11 6 0 0.420462 -1.415263 -0.486229 12 1 0 0.127339 -1.061655 -1.454940 13 1 0 0.364384 -2.484157 -0.371760 14 6 0 0.420397 1.415273 -0.486234 15 1 0 0.127300 1.061635 -1.454943 16 1 0 0.364277 2.484169 -0.371795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4410401 3.5970605 2.3356916 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 226.9142474111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-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=19591165. 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(RHF) = -232.879605594 A.U. after 1 cycles NFock= 1 Conv=0.17D-09 -V/T= 2.0006 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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=19559801. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 6.67D-14 3.33D-08 XBig12= 3.18D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.67D-14 3.33D-08 XBig12= 3.22D+00 4.84D-01. 3 vectors produced by pass 2 Test12= 6.67D-14 3.33D-08 XBig12= 2.61D-01 1.64D-01. 3 vectors produced by pass 3 Test12= 6.67D-14 3.33D-08 XBig12= 6.62D-03 3.14D-02. 3 vectors produced by pass 4 Test12= 6.67D-14 3.33D-08 XBig12= 4.22D-04 1.14D-02. 3 vectors produced by pass 5 Test12= 6.67D-14 3.33D-08 XBig12= 2.53D-05 1.70D-03. 3 vectors produced by pass 6 Test12= 6.67D-14 3.33D-08 XBig12= 2.65D-06 5.86D-04. 3 vectors produced by pass 7 Test12= 6.67D-14 3.33D-08 XBig12= 1.94D-07 1.09D-04. 3 vectors produced by pass 8 Test12= 6.67D-14 3.33D-08 XBig12= 4.33D-09 1.81D-05. 3 vectors produced by pass 9 Test12= 6.67D-14 3.33D-08 XBig12= 1.19D-10 2.93D-06. 3 vectors produced by pass 10 Test12= 6.67D-14 3.33D-08 XBig12= 3.55D-12 3.37D-07. 2 vectors produced by pass 11 Test12= 6.67D-14 3.33D-08 XBig12= 2.21D-13 1.13D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 35 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 6105 ScalPx= 1.73D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19560169. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.24D-02 9.21D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.39D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.13D-05 1.06D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.42D-07 6.92D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.30D-09 4.95D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.03D-12 3.60D-07. 37 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.82D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 307 with 51 vectors. Isotropic polarizability for W= 0.000000 66.50 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 -- -11.23003 -11.23000 -11.22311 -11.22185 -11.21337 Alpha occ. eigenvalues -- -11.21220 -1.09226 -1.01123 -0.97434 -0.84738 Alpha occ. eigenvalues -- -0.79361 -0.71190 -0.66751 -0.63499 -0.58984 Alpha occ. eigenvalues -- -0.56482 -0.56184 -0.51608 -0.50094 -0.48401 Alpha occ. eigenvalues -- -0.47226 -0.30030 -0.29615 Alpha virt. eigenvalues -- 0.13918 0.16531 0.23871 0.25716 0.29471 Alpha virt. eigenvalues -- 0.29535 0.30227 0.31744 0.33079 0.35450 Alpha virt. eigenvalues -- 0.36046 0.39367 0.42303 0.46329 0.49413 Alpha virt. eigenvalues -- 0.53907 0.61426 0.65568 0.69925 0.71591 Alpha virt. eigenvalues -- 0.77646 0.79163 0.80233 0.83112 0.86887 Alpha virt. eigenvalues -- 0.87491 0.89982 0.91133 0.93557 1.00474 Alpha virt. eigenvalues -- 1.02783 1.07856 1.12348 1.13522 1.14203 Alpha virt. eigenvalues -- 1.16273 1.16456 1.17900 1.22479 1.23136 Alpha virt. eigenvalues -- 1.23485 1.26126 1.26849 1.30474 1.33268 Alpha virt. eigenvalues -- 1.37964 1.41637 1.49725 1.54233 1.65881 Alpha virt. eigenvalues -- 1.67096 1.77443 1.81458 1.90515 1.90897 Alpha virt. eigenvalues -- 2.03749 2.07383 2.11248 2.23678 2.25854 Alpha virt. eigenvalues -- 2.28804 2.30953 2.34153 2.37627 2.38948 Alpha virt. eigenvalues -- 2.42309 2.48525 2.53196 2.53742 2.58944 Alpha virt. eigenvalues -- 2.61375 2.61911 2.78152 2.89978 2.93519 Alpha virt. eigenvalues -- 2.96612 2.96946 3.04220 3.06674 3.25215 Alpha virt. eigenvalues -- 3.44420 4.56151 4.67643 4.70943 4.72740 Alpha virt. eigenvalues -- 4.86856 4.97599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895487 0.543245 0.397997 -0.039308 -0.029579 0.000384 2 C 0.543245 4.895487 -0.039307 0.397997 -0.024947 0.000881 3 H 0.397997 -0.039307 0.505757 -0.003251 -0.000060 0.000003 4 H -0.039308 0.397997 -0.003251 0.505758 0.000628 -0.000028 5 C -0.029579 -0.024947 -0.000060 0.000628 5.135840 0.398313 6 H 0.000384 0.000881 0.000003 -0.000028 0.398313 0.505665 7 H 0.001383 -0.004657 0.000011 0.000134 0.401448 -0.029197 8 C -0.024948 -0.029578 0.000628 -0.000060 0.521286 -0.041005 9 H 0.000881 0.000384 -0.000028 0.000003 -0.041005 -0.003874 10 H -0.004657 0.001383 0.000134 0.000011 -0.037009 0.002886 11 C -0.059266 0.546814 0.003524 -0.042142 0.103149 -0.014287 12 H -0.002450 -0.042136 0.000016 0.003034 -0.022604 -0.002690 13 H 0.003432 -0.034835 -0.000103 -0.003748 -0.006160 -0.000063 14 C 0.546815 -0.059266 -0.042142 0.003524 -0.020874 0.001366 15 H -0.042137 -0.002451 0.003034 0.000016 -0.006415 0.000374 16 H -0.034834 0.003432 -0.003748 -0.000103 0.000758 -0.000023 7 8 9 10 11 12 1 C 0.001383 -0.024948 0.000881 -0.004657 -0.059266 -0.002450 2 C -0.004657 -0.029578 0.000384 0.001383 0.546814 -0.042136 3 H 0.000011 0.000628 -0.000028 0.000134 0.003524 0.000016 4 H 0.000134 -0.000060 0.000003 0.000011 -0.042142 0.003034 5 C 0.401448 0.521286 -0.041005 -0.037009 0.103149 -0.022604 6 H -0.029197 -0.041005 -0.003874 0.002886 -0.014287 -0.002690 7 H 0.490394 -0.037009 0.002886 -0.003916 -0.012154 0.001024 8 C -0.037009 5.135837 0.398313 0.401447 -0.020873 -0.006414 9 H 0.002886 0.398313 0.505664 -0.029197 0.001366 0.000374 10 H -0.003916 0.401447 -0.029197 0.490394 0.000988 0.000021 11 C -0.012154 -0.020873 0.001366 0.000988 5.130498 0.403948 12 H 0.001024 -0.006414 0.000374 0.000021 0.403948 0.499288 13 H -0.000408 0.000758 -0.000023 -0.000027 0.390982 -0.029704 14 C 0.000988 0.103147 -0.014287 -0.012154 -0.035432 0.000488 15 H 0.000021 -0.022604 -0.002690 0.001024 0.000488 0.002755 16 H -0.000027 -0.006160 -0.000063 -0.000408 0.000496 -0.000050 13 14 15 16 1 C 0.003432 0.546815 -0.042137 -0.034834 2 C -0.034835 -0.059266 -0.002451 0.003432 3 H -0.000103 -0.042142 0.003034 -0.003748 4 H -0.003748 0.003524 0.000016 -0.000103 5 C -0.006160 -0.020874 -0.006415 0.000758 6 H -0.000063 0.001366 0.000374 -0.000023 7 H -0.000408 0.000988 0.000021 -0.000027 8 C 0.000758 0.103147 -0.022604 -0.006160 9 H -0.000023 -0.014287 -0.002690 -0.000063 10 H -0.000027 -0.012154 0.001024 -0.000408 11 C 0.390982 -0.035432 0.000488 0.000496 12 H -0.029704 0.000488 0.002755 -0.000050 13 H 0.499145 0.000496 -0.000050 -0.000002 14 C 0.000496 5.130500 0.403948 0.390982 15 H -0.000050 0.403948 0.499290 -0.029705 16 H -0.000002 0.390982 -0.029705 0.499145 Mulliken charges: 1 1 C -0.152446 2 C -0.152448 3 H 0.177535 4 H 0.177534 5 C -0.372768 6 H 0.181294 7 H 0.189077 8 C -0.372767 9 H 0.181295 10 H 0.189078 11 C -0.398099 12 H 0.195100 13 H 0.180308 14 C -0.398100 15 H 0.195099 16 H 0.180308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025088 2 C 0.025086 5 C -0.002397 8 C -0.002394 11 C -0.022690 14 C -0.022693 APT charges: 1 1 C -0.084105 2 C -0.084105 3 H 0.008704 4 H 0.008703 5 C -0.005377 6 H 0.000746 7 H -0.012377 8 C -0.005375 9 H 0.000747 10 H -0.012377 11 C 0.104580 12 H -0.008368 13 H -0.003802 14 C 0.104579 15 H -0.008371 16 H -0.003802 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075402 2 C -0.075401 5 C -0.017009 8 C -0.017004 11 C 0.092409 14 C 0.092407 Electronic spatial extent (au): = 600.0052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5042 Y= 0.0000 Z= -0.0491 Tot= 0.5065 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7026 YY= -35.8479 ZZ= -37.1064 XY= -0.0001 XZ= 2.8663 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4836 YY= 2.3711 ZZ= 1.1126 XY= -0.0001 XZ= 2.8663 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1561 YYY= 0.0000 ZZZ= -0.3674 XYY= -1.3979 XXY= 0.0001 XXZ= 2.2268 XZZ= -1.1985 YZZ= 0.0000 YYZ= 1.2628 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.9641 YYYY= -306.7899 ZZZZ= -100.8467 XXXY= -0.0009 XXXZ= 18.7306 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= 3.5028 ZZZY= 0.0002 XXYY= -120.0224 XXZZ= -80.9231 YYZZ= -70.5827 XXYZ= 0.0001 YYXZ= 4.8978 ZZXY= 0.0001 N-N= 2.269142474111D+02 E-N=-9.956235461213D+02 KE= 2.327359158634D+02 Exact polarizability: 73.584 0.000 77.146 5.732 0.000 48.771 Approx polarizability: 72.913 0.000 75.510 5.583 0.000 46.849 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 --- -902.7489 -1.2338 -0.9567 -0.7951 -0.0005 -0.0005 Low frequencies --- 0.0004 161.5719 262.4854 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.6666005 2.7980018 0.9221693 Diagonal vibrational hyperpolarizability: -41.9265549 -0.0002634 -3.9032161 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 -- -902.7489 161.5719 262.4854 Red. masses -- 6.3739 2.0333 4.3774 Frc consts -- 3.0605 0.0313 0.1777 IR Inten -- 7.0097 0.6978 0.8580 Raman Activ -- 172.9298 0.1054 5.4515 Depolar (P) -- 0.4704 0.7500 0.7500 Depolar (U) -- 0.6398 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 0.04 0.01 -0.02 0.05 -0.11 -0.05 0.06 2 6 0.03 0.10 0.04 -0.01 -0.02 -0.05 0.11 -0.05 -0.06 3 1 0.13 -0.01 -0.09 0.01 -0.09 0.09 -0.22 -0.03 0.12 4 1 0.13 0.01 -0.09 -0.01 -0.09 -0.09 0.22 -0.03 -0.12 5 6 0.30 -0.14 -0.10 0.07 -0.03 0.17 -0.07 0.18 0.09 6 1 -0.22 0.05 0.11 0.04 -0.28 0.36 -0.06 0.09 0.14 7 1 -0.22 0.03 0.05 0.21 0.22 0.30 0.04 0.27 0.13 8 6 0.30 0.14 -0.10 -0.07 -0.03 -0.17 0.07 0.18 -0.09 9 1 -0.22 -0.05 0.11 -0.04 -0.28 -0.36 0.06 0.09 -0.14 10 1 -0.22 -0.03 0.05 -0.21 0.22 -0.30 -0.04 0.27 -0.13 11 6 -0.32 0.08 0.07 -0.06 0.05 -0.06 0.24 -0.14 -0.10 12 1 0.26 -0.09 -0.18 -0.10 0.12 -0.02 0.05 -0.10 -0.02 13 1 -0.08 0.05 0.00 -0.06 0.04 -0.14 0.33 -0.15 -0.12 14 6 -0.32 -0.08 0.07 0.06 0.05 0.06 -0.24 -0.14 0.10 15 1 0.26 0.09 -0.18 0.10 0.12 0.02 -0.05 -0.10 0.02 16 1 -0.08 -0.05 0.00 0.06 0.04 0.14 -0.33 -0.15 0.12 4 5 6 A A A Frequencies -- 319.4580 415.3864 464.6476 Red. masses -- 2.6873 2.5744 2.8372 Frc consts -- 0.1616 0.2617 0.3609 IR Inten -- 0.4489 0.2508 2.8277 Raman Activ -- 9.2436 8.5330 8.5802 Depolar (P) -- 0.5748 0.7269 0.7500 Depolar (U) -- 0.7300 0.8419 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 -0.09 0.10 0.00 0.05 0.03 -0.06 -0.06 2 6 0.15 0.00 -0.09 0.10 0.00 0.05 -0.03 -0.06 0.06 3 1 0.36 -0.03 -0.22 0.17 0.12 -0.08 0.16 -0.02 -0.18 4 1 0.36 0.03 -0.22 0.17 -0.12 -0.08 -0.16 -0.02 0.18 5 6 -0.11 0.00 -0.07 -0.09 0.00 0.01 0.24 0.09 -0.07 6 1 0.02 0.00 -0.15 -0.04 -0.01 -0.02 0.30 0.02 -0.05 7 1 -0.27 0.01 -0.05 -0.11 -0.01 0.01 0.35 0.08 -0.09 8 6 -0.11 0.00 -0.07 -0.09 0.00 0.01 -0.24 0.09 0.07 9 1 0.02 0.00 -0.15 -0.04 0.01 -0.02 -0.30 0.02 0.05 10 1 -0.27 -0.01 -0.05 -0.11 0.01 0.01 -0.35 0.08 0.09 11 6 -0.04 -0.05 0.16 -0.01 0.22 -0.03 0.04 -0.03 -0.03 12 1 -0.13 -0.16 0.15 0.00 0.47 0.06 0.29 -0.07 -0.12 13 1 -0.02 -0.04 0.28 -0.04 0.19 -0.33 -0.14 -0.01 0.06 14 6 -0.04 0.05 0.16 -0.01 -0.22 -0.03 -0.04 -0.03 0.03 15 1 -0.13 0.16 0.15 0.00 -0.47 0.06 -0.29 -0.07 0.12 16 1 -0.02 0.04 0.28 -0.04 -0.19 -0.33 0.14 -0.01 -0.06 7 8 9 A A A Frequencies -- 549.0499 639.8168 715.7393 Red. masses -- 2.6030 2.0583 1.1203 Frc consts -- 0.4623 0.4965 0.3381 IR Inten -- 1.6372 0.0756 3.4148 Raman Activ -- 5.6035 1.3804 13.9461 Depolar (P) -- 0.7500 0.7500 0.4807 Depolar (U) -- 0.8571 0.8571 0.6493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.01 0.16 0.12 0.11 0.09 -0.03 0.00 -0.01 2 6 0.14 0.01 -0.16 -0.12 0.11 -0.09 -0.03 0.00 -0.01 3 1 -0.36 -0.04 0.35 0.25 0.02 0.06 -0.03 0.00 -0.01 4 1 0.36 -0.04 -0.35 -0.25 0.02 -0.06 -0.03 0.00 -0.01 5 6 0.10 0.03 -0.05 0.00 0.00 0.00 0.04 0.01 0.04 6 1 0.10 0.06 -0.07 -0.03 -0.01 0.03 0.46 0.08 -0.27 7 1 0.05 0.00 -0.07 0.04 0.00 0.00 -0.41 -0.08 0.03 8 6 -0.10 0.03 0.05 0.00 0.00 0.00 0.04 -0.01 0.04 9 1 -0.10 0.06 0.07 0.03 -0.01 -0.03 0.46 -0.08 -0.27 10 1 -0.05 0.00 0.07 -0.04 0.00 0.00 -0.41 0.08 0.03 11 6 -0.09 -0.02 0.08 -0.02 -0.07 -0.07 -0.01 0.00 -0.01 12 1 -0.29 -0.16 0.10 -0.05 -0.47 -0.22 -0.09 0.06 0.04 13 1 0.03 -0.03 0.16 0.13 -0.04 0.31 0.00 -0.01 -0.07 14 6 0.09 -0.02 -0.08 0.02 -0.07 0.07 -0.01 0.00 -0.01 15 1 0.29 -0.16 -0.10 0.05 -0.47 0.22 -0.09 -0.06 0.04 16 1 -0.03 -0.03 -0.16 -0.13 -0.04 -0.31 0.00 0.01 -0.07 10 11 12 A A A Frequencies -- 779.2871 828.4945 866.2557 Red. masses -- 1.2146 1.3176 1.4362 Frc consts -- 0.4346 0.5328 0.6350 IR Inten -- 34.0847 0.1530 1.1978 Raman Activ -- 8.1745 94.0911 3.0524 Depolar (P) -- 0.6032 0.2199 0.7500 Depolar (U) -- 0.7525 0.3605 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.05 -0.04 0.03 -0.01 -0.11 -0.03 0.05 2 6 0.06 -0.01 -0.05 -0.04 -0.03 -0.01 0.11 -0.03 -0.05 3 1 -0.38 -0.05 0.29 0.06 0.05 -0.09 0.12 0.02 -0.14 4 1 -0.38 0.05 0.29 0.06 -0.05 -0.09 -0.12 0.02 0.14 5 6 -0.01 0.02 0.01 0.05 0.05 -0.05 -0.04 -0.02 0.01 6 1 0.09 -0.01 -0.03 0.23 -0.11 -0.05 -0.13 -0.01 0.06 7 1 0.03 -0.01 -0.01 0.41 0.06 -0.08 0.01 0.02 0.03 8 6 -0.01 -0.02 0.01 0.05 -0.05 -0.05 0.04 -0.02 -0.01 9 1 0.09 0.01 -0.03 0.23 0.11 -0.05 0.13 -0.01 -0.06 10 1 0.03 0.01 -0.01 0.41 -0.06 -0.08 -0.01 0.02 -0.03 11 6 -0.01 0.06 0.00 -0.02 0.02 0.05 0.01 0.04 -0.02 12 1 0.12 -0.09 -0.09 -0.33 0.17 0.21 0.30 -0.15 -0.19 13 1 -0.35 0.11 0.29 -0.22 0.04 0.03 -0.41 0.11 0.31 14 6 -0.01 -0.06 0.00 -0.02 -0.02 0.05 -0.01 0.04 0.02 15 1 0.12 0.09 -0.09 -0.33 -0.17 0.21 -0.30 -0.15 0.19 16 1 -0.35 -0.11 0.29 -0.22 -0.04 0.03 0.41 0.11 -0.31 13 14 15 A A A Frequencies -- 929.7745 1033.6600 1048.9008 Red. masses -- 1.0244 1.5034 1.1703 Frc consts -- 0.5218 0.9464 0.7586 IR Inten -- 0.1630 15.2030 29.4941 Raman Activ -- 6.2945 7.4964 2.0105 Depolar (P) -- 0.5768 0.0787 0.7500 Depolar (U) -- 0.7316 0.1459 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.06 -0.07 0.00 0.02 0.00 0.00 2 6 0.00 0.01 0.00 -0.06 0.07 0.00 -0.02 0.00 0.00 3 1 -0.02 -0.01 0.02 0.10 0.08 -0.21 -0.01 -0.04 0.05 4 1 -0.02 0.01 0.02 0.10 -0.08 -0.21 0.01 -0.04 -0.05 5 6 -0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.06 0.02 0.03 6 1 0.17 -0.43 0.15 0.11 -0.03 -0.04 0.42 -0.12 -0.18 7 1 -0.10 0.43 0.24 0.08 -0.04 -0.03 0.24 -0.13 -0.09 8 6 -0.01 0.01 -0.02 -0.01 -0.01 0.01 0.06 0.02 -0.03 9 1 0.17 0.43 0.15 0.11 0.03 -0.04 -0.42 -0.12 0.18 10 1 -0.10 -0.43 0.24 0.08 0.04 -0.03 -0.24 -0.13 0.09 11 6 0.00 0.00 -0.01 0.03 0.11 -0.01 0.04 0.00 -0.01 12 1 0.04 -0.01 -0.02 -0.07 -0.30 -0.13 -0.25 0.05 0.11 13 1 0.06 -0.01 -0.03 0.29 0.14 0.42 -0.27 0.04 0.16 14 6 0.00 0.00 -0.01 0.03 -0.11 -0.01 -0.04 0.00 0.01 15 1 0.04 0.01 -0.02 -0.07 0.30 -0.13 0.25 0.05 -0.11 16 1 0.06 0.01 -0.03 0.29 -0.14 0.42 0.27 0.04 -0.16 16 17 18 A A A Frequencies -- 1070.8632 1088.4291 1117.3717 Red. masses -- 1.2243 1.1465 1.2513 Frc consts -- 0.8272 0.8003 0.9204 IR Inten -- 7.3489 0.2848 11.3469 Raman Activ -- 8.3255 0.1512 0.6265 Depolar (P) -- 0.0887 0.7500 0.7500 Depolar (U) -- 0.1629 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.06 0.03 0.00 -0.04 -0.05 0.00 0.06 2 6 0.01 0.04 -0.06 -0.03 0.00 0.04 0.05 0.00 -0.06 3 1 -0.33 -0.12 0.23 -0.26 -0.02 0.18 0.37 0.09 -0.30 4 1 -0.33 0.12 0.23 0.26 -0.02 -0.18 -0.37 0.09 0.30 5 6 0.01 0.00 -0.02 -0.03 0.00 -0.05 -0.04 0.01 -0.02 6 1 -0.08 0.03 0.02 -0.34 -0.05 0.18 -0.01 -0.07 0.02 7 1 0.01 0.00 -0.02 0.48 0.01 -0.10 0.38 -0.04 -0.09 8 6 0.01 0.00 -0.02 0.03 0.00 0.05 0.04 0.01 0.02 9 1 -0.08 -0.03 0.02 0.34 -0.05 -0.18 0.01 -0.07 -0.02 10 1 0.01 0.00 -0.02 -0.48 0.01 0.10 -0.38 -0.04 0.09 11 6 -0.01 0.03 0.06 0.00 0.00 0.00 -0.04 -0.01 0.04 12 1 -0.24 0.06 0.15 0.02 -0.02 -0.01 -0.04 0.06 0.06 13 1 0.46 -0.01 -0.14 -0.06 0.01 0.06 0.23 -0.05 -0.18 14 6 -0.01 -0.03 0.06 0.00 0.00 0.00 0.04 -0.01 -0.04 15 1 -0.24 -0.06 0.15 -0.02 -0.02 0.01 0.04 0.06 -0.06 16 1 0.46 0.01 -0.14 0.06 0.01 -0.06 -0.23 -0.05 0.18 19 20 21 A A A Frequencies -- 1135.2236 1144.0819 1195.9739 Red. masses -- 1.2120 1.1758 1.5640 Frc consts -- 0.9203 0.9068 1.3181 IR Inten -- 0.2582 27.8675 0.7085 Raman Activ -- 1.4061 1.5032 17.7311 Depolar (P) -- 0.7500 0.6106 0.1002 Depolar (U) -- 0.8571 0.7582 0.1821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.01 -0.02 -0.03 0.08 0.09 0.05 2 6 0.01 0.02 0.00 -0.01 0.02 -0.03 0.08 -0.09 0.05 3 1 0.17 0.05 -0.15 0.07 -0.17 0.02 -0.18 0.49 -0.01 4 1 -0.17 0.05 0.15 0.07 0.17 0.02 -0.18 -0.49 -0.01 5 6 0.05 -0.02 -0.03 -0.05 -0.01 0.02 -0.02 -0.02 0.01 6 1 -0.28 0.08 0.12 0.28 -0.13 -0.11 0.15 -0.09 -0.06 7 1 -0.08 0.06 0.03 0.29 -0.16 -0.09 0.14 -0.09 -0.05 8 6 -0.05 -0.02 0.03 -0.05 0.01 0.02 -0.02 0.02 0.01 9 1 0.28 0.08 -0.12 0.28 0.13 -0.11 0.15 0.09 -0.06 10 1 0.08 0.06 -0.03 0.29 0.16 -0.09 0.14 0.09 -0.05 11 6 0.06 -0.03 -0.03 -0.04 0.00 0.04 -0.08 -0.02 -0.04 12 1 -0.46 0.11 0.19 0.42 0.04 -0.09 -0.13 -0.23 -0.10 13 1 -0.25 0.00 0.05 0.13 -0.04 -0.16 0.23 -0.06 -0.06 14 6 -0.06 -0.03 0.03 -0.04 0.00 0.04 -0.08 0.02 -0.04 15 1 0.46 0.11 -0.19 0.42 -0.04 -0.09 -0.13 0.23 -0.10 16 1 0.25 0.00 -0.05 0.13 0.04 -0.16 0.23 0.06 -0.06 22 23 24 A A A Frequencies -- 1198.9375 1323.8317 1361.4553 Red. masses -- 1.5002 1.7175 1.4307 Frc consts -- 1.2706 1.7735 1.5624 IR Inten -- 0.0439 0.4611 0.0254 Raman Activ -- 4.6059 41.6144 0.9896 Depolar (P) -- 0.7500 0.1559 0.7500 Depolar (U) -- 0.8571 0.2697 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.04 -0.03 0.05 -0.04 -0.03 -0.01 -0.05 2 6 -0.01 0.08 -0.04 -0.03 -0.05 -0.04 0.03 -0.01 0.05 3 1 -0.15 0.33 -0.02 -0.07 0.24 -0.13 -0.12 0.20 -0.12 4 1 0.15 0.33 0.02 -0.07 -0.24 -0.13 0.12 0.20 0.12 5 6 -0.01 0.00 0.01 0.02 0.15 0.00 0.03 0.00 0.11 6 1 0.03 -0.01 -0.01 -0.08 0.33 -0.04 -0.11 0.40 -0.07 7 1 0.00 0.00 0.00 -0.03 0.34 0.09 0.10 -0.40 -0.13 8 6 0.01 0.00 -0.01 0.02 -0.15 0.00 -0.03 0.00 -0.11 9 1 -0.03 -0.01 0.01 -0.08 -0.33 -0.04 0.11 0.40 0.07 10 1 0.00 0.00 0.00 -0.03 -0.34 0.09 -0.10 -0.40 0.13 11 6 -0.04 -0.11 -0.01 -0.02 0.02 0.05 -0.04 0.00 -0.04 12 1 0.23 0.18 0.01 0.35 0.03 -0.06 -0.12 -0.16 -0.08 13 1 -0.39 -0.13 -0.30 0.13 0.00 -0.03 0.04 0.00 -0.02 14 6 0.04 -0.11 0.01 -0.02 -0.02 0.05 0.04 0.00 0.04 15 1 -0.23 0.18 -0.01 0.35 -0.03 -0.06 0.12 -0.16 0.08 16 1 0.39 -0.13 0.30 0.13 0.00 -0.03 -0.04 0.00 0.02 25 26 27 A A A Frequencies -- 1375.8975 1414.1266 1569.7023 Red. masses -- 1.4740 1.5549 1.2359 Frc consts -- 1.6441 1.8320 1.7942 IR Inten -- 0.0287 1.0548 1.0439 Raman Activ -- 6.4613 5.8766 5.1855 Depolar (P) -- 0.7500 0.5521 0.7500 Depolar (U) -- 0.8571 0.7114 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.07 -0.05 0.02 -0.06 0.05 -0.06 0.06 2 6 0.05 -0.02 0.07 -0.05 -0.02 -0.06 -0.05 -0.06 -0.06 3 1 -0.20 0.33 -0.20 -0.21 0.41 -0.22 -0.13 0.36 -0.09 4 1 0.20 0.33 0.20 -0.21 -0.41 -0.22 0.13 0.36 0.09 5 6 -0.03 0.00 -0.06 0.01 -0.09 -0.01 0.00 0.00 0.00 6 1 0.14 -0.27 0.01 -0.08 -0.18 0.10 -0.01 0.00 0.01 7 1 -0.06 0.23 0.07 -0.10 -0.19 -0.03 -0.01 -0.01 0.00 8 6 0.03 0.00 0.06 0.01 0.09 -0.01 0.00 0.00 0.00 9 1 -0.14 -0.27 -0.01 -0.08 0.18 0.10 0.01 0.00 -0.01 10 1 0.06 0.23 -0.07 -0.10 0.19 -0.03 0.01 -0.01 0.00 11 6 -0.06 0.01 -0.08 0.06 0.01 0.07 0.00 0.00 -0.02 12 1 -0.23 -0.25 -0.12 0.20 0.23 0.11 0.09 0.35 0.10 13 1 0.07 0.00 -0.03 -0.05 0.02 0.08 0.19 0.05 0.39 14 6 0.06 0.01 0.08 0.06 -0.01 0.07 0.00 0.00 0.02 15 1 0.23 -0.25 0.12 0.20 -0.23 0.11 -0.09 0.35 -0.10 16 1 -0.07 0.00 0.03 -0.05 -0.02 0.08 -0.19 0.05 -0.39 28 29 30 A A A Frequencies -- 1608.5206 1633.2560 1686.3535 Red. masses -- 1.1062 1.6750 1.3049 Frc consts -- 1.6864 2.6325 2.1864 IR Inten -- 0.7254 7.3669 3.2783 Raman Activ -- 4.4654 8.5017 14.2064 Depolar (P) -- 0.7500 0.5538 0.4540 Depolar (U) -- 0.8571 0.7129 0.6245 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 0.04 -0.01 2 6 0.00 0.00 0.00 -0.02 -0.16 -0.01 -0.02 -0.04 -0.01 3 1 -0.01 0.01 0.00 0.17 -0.24 0.15 0.04 -0.05 0.00 4 1 0.01 0.01 0.00 0.17 0.24 0.15 0.04 0.05 0.00 5 6 -0.01 -0.07 0.00 0.02 0.01 -0.01 0.02 0.08 -0.01 6 1 0.03 0.38 -0.31 -0.04 -0.13 0.13 -0.04 -0.25 0.26 7 1 0.21 0.39 0.23 -0.12 -0.13 -0.07 -0.19 -0.25 -0.18 8 6 0.01 -0.07 0.00 0.02 -0.01 -0.01 0.02 -0.08 -0.01 9 1 -0.03 0.38 0.31 -0.04 0.13 0.13 -0.04 0.25 0.26 10 1 -0.21 0.39 -0.23 -0.12 0.13 -0.07 -0.19 0.25 -0.18 11 6 0.00 0.00 0.00 -0.04 0.01 -0.04 0.02 0.04 0.04 12 1 0.00 0.00 0.00 0.07 0.25 0.02 -0.03 -0.34 -0.09 13 1 0.01 0.00 0.00 0.27 0.05 0.38 -0.10 0.01 -0.29 14 6 0.00 0.00 0.00 -0.04 -0.01 -0.04 0.02 -0.04 0.04 15 1 0.00 0.00 0.00 0.07 -0.25 0.02 -0.03 0.34 -0.09 16 1 -0.01 0.00 0.00 0.27 -0.05 0.38 -0.10 -0.01 -0.29 31 32 33 A A A Frequencies -- 1736.8908 1739.8517 3325.8553 Red. masses -- 2.2380 2.1483 1.0609 Frc consts -- 3.9779 3.8315 6.9141 IR Inten -- 1.2444 3.0969 3.6195 Raman Activ -- 16.5671 8.9930 10.6119 Depolar (P) -- 0.7358 0.7500 0.7500 Depolar (U) -- 0.8478 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.15 -0.03 -0.10 0.09 -0.09 0.01 0.01 0.02 2 6 -0.05 -0.15 -0.03 0.10 0.09 0.09 -0.01 0.01 -0.02 3 1 0.10 -0.15 0.06 0.09 -0.35 0.04 -0.17 -0.16 -0.24 4 1 0.10 0.15 0.06 -0.09 -0.35 -0.04 0.17 -0.16 0.24 5 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.01 0.03 0.00 6 1 -0.04 0.22 -0.23 0.02 0.00 -0.01 -0.20 -0.21 -0.32 7 1 0.11 0.23 0.21 0.01 0.00 0.00 0.03 -0.14 0.26 8 6 0.00 0.14 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 9 1 -0.04 -0.22 -0.23 -0.02 0.00 0.01 0.20 -0.21 0.32 10 1 0.11 -0.23 0.21 -0.01 0.00 0.00 -0.03 -0.14 -0.26 11 6 0.05 0.08 0.05 -0.09 -0.09 -0.09 -0.01 -0.02 -0.01 12 1 -0.06 -0.35 -0.08 0.07 0.39 0.03 0.05 -0.06 0.15 13 1 -0.07 0.06 -0.22 0.16 -0.07 0.35 0.02 0.29 -0.04 14 6 0.05 -0.08 0.05 0.09 -0.09 0.09 0.01 -0.02 0.01 15 1 -0.06 0.35 -0.08 -0.07 0.40 -0.03 -0.05 -0.06 -0.15 16 1 -0.07 -0.06 -0.22 -0.16 -0.07 -0.35 -0.02 0.29 0.04 34 35 36 A A A Frequencies -- 3328.9737 3334.3216 3342.9586 Red. masses -- 1.0687 1.0638 1.0721 Frc consts -- 6.9779 6.9681 7.0593 IR Inten -- 2.7413 17.5808 48.6235 Raman Activ -- 78.4534 88.3798 10.0665 Depolar (P) -- 0.7500 0.5582 0.7500 Depolar (U) -- 0.8571 0.7165 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 0.02 0.01 0.02 2 6 0.02 -0.02 0.03 -0.01 0.01 -0.02 -0.02 0.01 -0.02 3 1 0.25 0.23 0.35 0.14 0.14 0.20 -0.18 -0.17 -0.26 4 1 -0.25 0.23 -0.35 0.14 -0.14 0.20 0.18 -0.17 0.26 5 6 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 6 1 -0.18 -0.18 -0.28 -0.05 -0.06 -0.09 -0.05 -0.05 -0.08 7 1 0.03 -0.13 0.23 0.01 -0.04 0.07 0.01 -0.04 0.08 8 6 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 0.18 -0.18 0.28 -0.05 0.06 -0.09 0.05 -0.05 0.08 10 1 -0.03 -0.13 -0.23 0.01 0.04 0.07 -0.01 -0.04 -0.08 11 6 0.00 0.01 0.00 -0.01 -0.04 -0.02 0.01 0.03 0.02 12 1 -0.02 0.02 -0.05 0.09 -0.12 0.29 -0.10 0.13 -0.31 13 1 -0.01 -0.20 0.02 0.03 0.53 -0.07 -0.03 -0.47 0.06 14 6 0.00 0.01 0.00 -0.01 0.04 -0.02 -0.01 0.03 -0.02 15 1 0.02 0.02 0.05 0.09 0.12 0.29 0.10 0.13 0.31 16 1 0.01 -0.20 -0.02 0.03 -0.53 -0.07 0.03 -0.47 -0.06 37 38 39 A A A Frequencies -- 3345.3648 3358.0899 3408.3543 Red. masses -- 1.0657 1.0912 1.1153 Frc consts -- 7.0271 7.2499 7.6340 IR Inten -- 17.8943 21.5281 0.2552 Raman Activ -- 142.6119 253.2496 64.3994 Depolar (P) -- 0.0736 0.1146 0.7500 Depolar (U) -- 0.1372 0.2056 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 3 1 0.05 0.05 0.08 0.32 0.30 0.45 0.01 0.01 0.02 4 1 0.05 -0.05 0.08 0.32 -0.30 0.45 -0.01 0.01 -0.02 5 6 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 6 1 0.26 0.27 0.41 -0.02 -0.02 -0.03 0.18 0.19 0.27 7 1 -0.04 0.20 -0.36 0.00 -0.02 0.03 0.05 -0.28 0.48 8 6 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 0.01 0.06 9 1 0.26 -0.27 0.41 -0.02 0.02 -0.03 -0.18 0.19 -0.27 10 1 -0.04 -0.20 -0.36 0.00 0.02 0.03 -0.05 -0.28 -0.48 11 6 0.00 -0.01 0.00 0.01 0.01 0.02 0.00 -0.02 0.01 12 1 0.01 -0.01 0.03 -0.06 0.08 -0.20 -0.05 0.06 -0.15 13 1 0.00 0.11 -0.01 -0.01 -0.22 0.03 0.01 0.12 -0.01 14 6 0.00 0.01 0.00 0.01 -0.01 0.02 0.00 -0.02 -0.01 15 1 0.01 0.01 0.03 -0.06 -0.08 -0.20 0.05 0.06 0.15 16 1 0.00 -0.11 -0.01 -0.01 0.22 0.02 -0.01 0.12 0.01 40 41 42 A A A Frequencies -- 3420.4363 3421.0473 3433.9729 Red. masses -- 1.1137 1.1132 1.1163 Frc consts -- 7.6770 7.6761 7.7558 IR Inten -- 16.4684 6.4887 29.6506 Raman Activ -- 13.2978 90.0355 45.9330 Depolar (P) -- 0.7500 0.7364 0.7180 Depolar (U) -- 0.8571 0.8482 0.8359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 -0.03 -0.05 -0.04 -0.03 -0.05 -0.01 -0.01 -0.01 4 1 0.03 -0.03 0.05 -0.04 0.03 -0.05 -0.01 0.01 -0.01 5 6 -0.01 0.00 -0.02 0.00 0.00 -0.02 0.02 -0.01 0.07 6 1 0.06 0.07 0.10 0.03 0.04 0.05 -0.19 -0.20 -0.30 7 1 0.01 -0.08 0.14 0.01 -0.07 0.12 -0.05 0.28 -0.48 8 6 0.01 0.00 0.02 0.00 0.00 -0.02 0.02 0.01 0.07 9 1 -0.06 0.07 -0.10 0.04 -0.04 0.05 -0.19 0.20 -0.30 10 1 -0.01 -0.08 -0.14 0.01 0.07 0.12 -0.05 -0.28 -0.48 11 6 -0.01 0.05 -0.05 0.01 -0.05 0.05 0.00 -0.01 0.01 12 1 0.16 -0.19 0.50 -0.17 0.19 -0.52 -0.04 0.05 -0.12 13 1 -0.02 -0.36 0.03 0.02 0.37 -0.04 0.00 0.08 -0.01 14 6 0.01 0.05 0.05 0.01 0.05 0.05 0.00 0.01 0.01 15 1 -0.16 -0.19 -0.51 -0.16 -0.19 -0.51 -0.04 -0.05 -0.12 16 1 0.02 -0.36 -0.03 0.02 -0.36 -0.04 0.00 -0.08 -0.01 ------------------- - 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 -- 406.37804 501.72668 772.67958 X 0.99977 0.00000 0.02123 Y 0.00000 1.00000 0.00000 Z -0.02123 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21314 0.17263 0.11210 Rotational constants (GHZ): 4.44104 3.59706 2.33569 1 imaginary frequencies ignored. Zero-point vibrational energy 395573.2 (Joules/Mol) 94.54426 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.47 377.66 459.63 597.65 668.52 (Kelvin) 789.96 920.55 1029.79 1121.22 1192.02 1246.35 1337.74 1487.20 1509.13 1540.73 1566.00 1607.65 1633.33 1646.08 1720.74 1725.00 1904.70 1958.83 1979.61 2034.61 2258.45 2314.30 2349.89 2426.28 2499.00 2503.26 4785.16 4789.64 4797.34 4809.77 4813.23 4831.54 4903.86 4921.24 4922.12 4940.71 Zero-point correction= 0.150666 (Hartree/Particle) Thermal correction to Energy= 0.156501 Thermal correction to Enthalpy= 0.157445 Thermal correction to Gibbs Free Energy= 0.121614 Sum of electronic and zero-point Energies= -232.728940 Sum of electronic and thermal Energies= -232.723105 Sum of electronic and thermal Enthalpies= -232.722161 Sum of electronic and thermal Free Energies= -232.757991 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.206 22.353 75.411 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.557 Vibrational 96.428 16.392 9.725 Vibration 1 0.622 1.890 2.531 Vibration 2 0.670 1.742 1.645 Vibration 3 0.705 1.636 1.313 Vibration 4 0.779 1.437 0.908 Vibration 5 0.822 1.328 0.753 Vibration 6 0.904 1.142 0.546 Q Log10(Q) Ln(Q) Total Bot 0.115170D-55 -55.938659 -128.803523 Total V=0 0.230504D+14 13.362679 30.768705 Vib (Bot) 0.277331D-68 -68.557001 -157.858330 Vib (Bot) 1 0.125063D+01 0.097130 0.223651 Vib (Bot) 2 0.739064D+00 -0.131318 -0.302371 Vib (Bot) 3 0.588633D+00 -0.230156 -0.529953 Vib (Bot) 4 0.424199D+00 -0.372430 -0.857552 Vib (Bot) 5 0.364648D+00 -0.438126 -1.008823 Vib (Bot) 6 0.286086D+00 -0.543503 -1.251462 Vib (V=0) 0.555056D+01 0.744337 1.713899 Vib (V=0) 1 0.184688D+01 0.266439 0.613498 Vib (V=0) 2 0.139231D+01 0.143736 0.330963 Vib (V=0) 3 0.127233D+01 0.104599 0.240847 Vib (V=0) 4 0.115570D+01 0.062846 0.144708 Vib (V=0) 5 0.111884D+01 0.048770 0.112296 Vib (V=0) 6 0.107606D+01 0.031837 0.073306 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.142084D+06 5.152545 11.864173 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001383 -0.000002816 0.000000126 2 6 -0.000000008 0.000002886 0.000002194 3 1 -0.000000309 -0.000001647 -0.000000436 4 1 -0.000000783 0.000001338 0.000000072 5 6 0.000000963 0.000001460 0.000003141 6 1 -0.000000227 -0.000000546 -0.000000347 7 1 -0.000000050 0.000000730 -0.000000693 8 6 -0.000000436 -0.000001350 0.000001246 9 1 -0.000000252 0.000000462 -0.000000420 10 1 0.000000893 0.000000399 -0.000000404 11 6 -0.000002097 -0.000001206 -0.000001504 12 1 0.000001268 -0.000000111 -0.000000477 13 1 -0.000000124 0.000000554 -0.000000205 14 6 -0.000000832 -0.000000949 -0.000003573 15 1 0.000001015 0.000000677 -0.000000022 16 1 -0.000000404 0.000000119 0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003573 RMS 0.000001258 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003929 RMS 0.000000710 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 --- -0.08660 0.00216 0.01233 0.01329 0.01800 Eigenvalues --- 0.02059 0.02287 0.02790 0.03214 0.03266 Eigenvalues --- 0.03697 0.03753 0.04352 0.05315 0.05821 Eigenvalues --- 0.05835 0.06305 0.06351 0.06569 0.06640 Eigenvalues --- 0.07168 0.07726 0.08732 0.11618 0.13860 Eigenvalues --- 0.14461 0.17067 0.19546 0.38079 0.39440 Eigenvalues --- 0.39473 0.39752 0.39817 0.39850 0.39975 Eigenvalues --- 0.40617 0.40742 0.40808 0.41061 0.51051 Eigenvalues --- 0.51401 0.56463 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D18 R8 1 -0.58216 -0.58216 0.16858 -0.16858 0.16400 D12 D6 R1 D15 D9 1 0.15134 -0.15134 -0.14470 0.13826 -0.13826 Angle between quadratic step and forces= 66.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000985 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 2.63244 0.00000 0.00000 0.00000 0.00000 2.63244 R2 2.03563 0.00000 0.00000 0.00000 0.00000 2.03563 R3 2.60255 0.00000 0.00000 0.00001 0.00001 2.60256 R4 2.03563 0.00000 0.00000 0.00000 0.00000 2.03563 R5 2.60256 0.00000 0.00000 0.00000 0.00000 2.60256 R6 2.03192 0.00000 0.00000 0.00000 0.00000 2.03192 R7 2.02743 0.00000 0.00000 0.00000 0.00000 2.02743 R8 2.61309 0.00000 0.00000 0.00001 0.00001 2.61310 R9 4.16120 0.00000 0.00000 -0.00002 -0.00002 4.16118 R10 2.03192 0.00000 0.00000 0.00000 0.00000 2.03192 R11 2.02743 0.00000 0.00000 0.00000 0.00000 2.02743 R12 4.16119 0.00000 0.00000 -0.00001 -0.00001 4.16118 R13 2.02594 0.00000 0.00000 0.00000 0.00000 2.02595 R14 2.03423 0.00000 0.00000 0.00000 0.00000 2.03423 R15 2.02594 0.00000 0.00000 0.00000 0.00000 2.02595 R16 2.03423 0.00000 0.00000 0.00000 0.00000 2.03423 A1 2.06510 0.00000 0.00000 0.00001 0.00001 2.06511 A2 2.11986 0.00000 0.00000 0.00000 0.00000 2.11986 A3 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A4 2.06510 0.00000 0.00000 0.00001 0.00001 2.06511 A5 2.11986 0.00000 0.00000 -0.00001 -0.00001 2.11986 A6 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 A7 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A8 2.08257 0.00000 0.00000 -0.00001 -0.00001 2.08256 A9 1.60196 0.00000 0.00000 0.00000 0.00000 1.60196 A10 2.08788 0.00000 0.00000 0.00001 0.00001 2.08789 A11 1.62639 0.00000 0.00000 0.00001 0.00001 1.62640 A12 1.90577 0.00000 0.00000 -0.00001 -0.00001 1.90576 A13 2.08258 0.00000 0.00000 -0.00001 -0.00001 2.08256 A14 2.08788 0.00000 0.00000 0.00000 0.00000 2.08789 A15 1.90575 0.00000 0.00000 0.00001 0.00001 1.90576 A16 2.00580 0.00000 0.00000 0.00000 0.00000 2.00580 A17 1.60196 0.00000 0.00000 0.00000 0.00000 1.60196 A18 1.62638 0.00000 0.00000 0.00001 0.00001 1.62640 A19 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A20 2.10547 0.00000 0.00000 0.00000 0.00000 2.10547 A21 2.08548 0.00000 0.00000 0.00000 0.00000 2.08548 A22 1.51294 0.00000 0.00000 0.00001 0.00001 1.51295 A23 1.81904 0.00000 0.00000 0.00000 0.00000 1.81904 A24 1.99254 0.00000 0.00000 0.00000 0.00000 1.99254 A25 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A26 2.10546 0.00000 0.00000 0.00001 0.00001 2.10547 A27 2.08549 0.00000 0.00000 -0.00001 -0.00001 2.08548 A28 1.51295 0.00000 0.00000 0.00000 0.00000 1.51295 A29 1.81905 0.00000 0.00000 -0.00001 -0.00001 1.81904 A30 1.99253 0.00000 0.00000 0.00000 0.00000 1.99254 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 2.89296 0.00000 0.00000 0.00003 0.00003 2.89299 D3 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89299 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 1.01051 0.00000 0.00000 -0.00001 -0.00001 1.01051 D6 -0.62368 0.00000 0.00000 -0.00001 -0.00001 -0.62368 D7 3.00977 0.00000 0.00000 -0.00002 -0.00002 3.00975 D8 -1.88155 0.00000 0.00000 -0.00002 -0.00002 -1.88157 D9 2.76744 0.00000 0.00000 -0.00002 -0.00002 2.76742 D10 0.11770 0.00000 0.00000 -0.00003 -0.00003 0.11767 D11 -1.01048 0.00000 0.00000 -0.00002 -0.00002 -1.01051 D12 0.62370 0.00000 0.00000 -0.00002 -0.00002 0.62368 D13 -3.00973 0.00000 0.00000 -0.00002 -0.00002 -3.00975 D14 1.88157 0.00000 0.00000 0.00000 0.00000 1.88157 D15 -2.76743 0.00000 0.00000 0.00001 0.00001 -2.76742 D16 -0.11767 0.00000 0.00000 0.00000 0.00000 -0.11767 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 2.63722 0.00000 0.00000 -0.00001 -0.00001 2.63720 D19 -1.80633 0.00000 0.00000 0.00001 0.00001 -1.80632 D20 -2.63721 0.00000 0.00000 0.00001 0.00001 -2.63720 D21 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D22 1.83966 0.00000 0.00000 0.00001 0.00001 1.83967 D23 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 D24 -1.83964 0.00000 0.00000 -0.00003 -0.00003 -1.83967 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.00019 0.00000 0.00000 0.00000 0.00000 3.00019 D27 0.89415 0.00000 0.00000 0.00000 0.00000 0.89415 D28 -1.09727 0.00000 0.00000 0.00000 0.00000 -1.09727 D29 -1.27434 0.00000 0.00000 0.00000 0.00000 -1.27433 D30 2.90281 0.00000 0.00000 0.00000 0.00000 2.90281 D31 0.91140 0.00000 0.00000 0.00000 0.00000 0.91140 D32 0.87120 0.00000 0.00000 0.00001 0.00001 0.87122 D33 -1.23484 0.00000 0.00000 0.00001 0.00001 -1.23482 D34 3.05693 0.00000 0.00000 0.00001 0.00001 3.05695 D35 -0.87121 0.00000 0.00000 0.00000 0.00000 -0.87122 D36 1.23482 0.00000 0.00000 0.00001 0.00001 1.23482 D37 -3.05696 0.00000 0.00000 0.00001 0.00001 -3.05695 D38 -3.00020 0.00000 0.00000 0.00001 0.00001 -3.00019 D39 -0.89417 0.00000 0.00000 0.00002 0.00002 -0.89415 D40 1.09724 0.00000 0.00000 0.00002 0.00002 1.09727 D41 1.27432 0.00000 0.00000 0.00001 0.00001 1.27433 D42 -2.90283 0.00000 0.00000 0.00002 0.00002 -2.90281 D43 -0.91142 0.00000 0.00000 0.00002 0.00002 -0.91140 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000035 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-1.405173D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0772 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3772 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0772 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3772 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0752 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0729 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3828 -DE/DX = 0.0 ! ! R9 R(5,11) 2.202 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0752 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0729 -DE/DX = 0.0 ! ! R12 R(8,14) 2.202 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0721 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0765 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0721 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0765 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3217 -DE/DX = 0.0 ! ! A2 A(2,1,14) 121.4591 -DE/DX = 0.0 ! ! A3 A(3,1,14) 118.6999 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3215 -DE/DX = 0.0 ! ! A5 A(1,2,11) 121.4592 -DE/DX = 0.0 ! ! A6 A(4,2,11) 118.6999 -DE/DX = 0.0 ! ! A7 A(6,5,7) 114.9241 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.3226 -DE/DX = 0.0 ! ! A9 A(6,5,11) 91.7856 -DE/DX = 0.0 ! ! A10 A(7,5,8) 119.6265 -DE/DX = 0.0 ! ! A11 A(7,5,11) 93.1851 -DE/DX = 0.0 ! ! A12 A(8,5,11) 109.1924 -DE/DX = 0.0 ! ! A13 A(5,8,9) 119.3229 -DE/DX = 0.0 ! ! A14 A(5,8,10) 119.6268 -DE/DX = 0.0 ! ! A15 A(5,8,14) 109.1915 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.9241 -DE/DX = 0.0 ! ! A17 A(9,8,14) 91.7855 -DE/DX = 0.0 ! ! A18 A(10,8,14) 93.1848 -DE/DX = 0.0 ! ! A19 A(2,11,5) 102.5835 -DE/DX = 0.0 ! ! A20 A(2,11,12) 120.6346 -DE/DX = 0.0 ! ! A21 A(2,11,13) 119.4891 -DE/DX = 0.0 ! ! A22 A(5,11,12) 86.6853 -DE/DX = 0.0 ! ! A23 A(5,11,13) 104.2235 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.1642 -DE/DX = 0.0 ! ! A25 A(1,14,8) 102.5835 -DE/DX = 0.0 ! ! A26 A(1,14,15) 120.634 -DE/DX = 0.0 ! ! A27 A(1,14,16) 119.4896 -DE/DX = 0.0 ! ! A28 A(8,14,15) 86.6858 -DE/DX = 0.0 ! ! A29 A(8,14,16) 104.2238 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.1638 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0003 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) 165.7545 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) -165.7558 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) -0.001 -DE/DX = 0.0 ! ! D5 D(2,1,14,8) 57.8982 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) -35.734 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) 172.4471 -DE/DX = 0.0 ! ! D8 D(3,1,14,8) -107.805 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) 158.5627 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 6.7439 -DE/DX = 0.0 ! ! D11 D(1,2,11,5) -57.8964 -DE/DX = 0.0 ! ! D12 D(1,2,11,12) 35.7354 -DE/DX = 0.0 ! ! D13 D(1,2,11,13) -172.4446 -DE/DX = 0.0 ! ! D14 D(4,2,11,5) 107.8061 -DE/DX = 0.0 ! ! D15 D(4,2,11,12) -158.5621 -DE/DX = 0.0 ! ! D16 D(4,2,11,13) -6.7421 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) -0.0005 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 151.1013 -DE/DX = 0.0 ! ! D19 D(6,5,8,14) -103.4948 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -151.1008 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) 0.001 -DE/DX = 0.0 ! ! D22 D(7,5,8,14) 105.4048 -DE/DX = 0.0 ! ! D23 D(11,5,8,9) 103.4945 -DE/DX = 0.0 ! ! D24 D(11,5,8,10) -105.4037 -DE/DX = 0.0 ! ! D25 D(11,5,8,14) 0.0002 -DE/DX = 0.0 ! ! D26 D(6,5,11,2) 171.898 -DE/DX = 0.0 ! ! D27 D(6,5,11,12) 51.2309 -DE/DX = 0.0 ! ! D28 D(6,5,11,13) -62.8688 -DE/DX = 0.0 ! ! D29 D(7,5,11,2) -73.014 -DE/DX = 0.0 ! ! D30 D(7,5,11,12) 166.3188 -DE/DX = 0.0 ! ! D31 D(7,5,11,13) 52.2192 -DE/DX = 0.0 ! ! D32 D(8,5,11,2) 49.9161 -DE/DX = 0.0 ! ! D33 D(8,5,11,12) -70.751 -DE/DX = 0.0 ! ! D34 D(8,5,11,13) 175.1493 -DE/DX = 0.0 ! ! D35 D(5,8,14,1) -49.9168 -DE/DX = 0.0 ! ! D36 D(5,8,14,15) 70.7498 -DE/DX = 0.0 ! ! D37 D(5,8,14,16) -175.1508 -DE/DX = 0.0 ! ! D38 D(9,8,14,1) -171.8987 -DE/DX = 0.0 ! ! D39 D(9,8,14,15) -51.2321 -DE/DX = 0.0 ! ! D40 D(9,8,14,16) 62.8673 -DE/DX = 0.0 ! ! D41 D(10,8,14,1) 73.0133 -DE/DX = 0.0 ! ! D42 D(10,8,14,15) -166.32 -DE/DX = 0.0 ! ! D43 D(10,8,14,16) -52.2206 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-35-1\Freq\RHF\6-31G(d)\C6H10\SCAN-USER-1\05-Feb-2014\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/6-31G(d) Freq\\T itle Card Required\\0,1\C,-0.29892999,-0.0727793192,0.5502309616\C,-0. 8016699513,1.2261723714,0.5278763399\H,-0.9146710054,-0.8519743555,0.9 674750036\H,-1.7862873899,1.4000483692,0.9287140922\C,1.5189583727,2.1 421838021,1.8852871713\H,2.1122494604,2.9291217365,1.4552991368\H,0.83 20272664,2.4581913855,2.6464138148\C,2.0180014751,0.8527798393,1.90747 32905\H,2.9913679096,0.65768025,1.4943771795\H,1.7138766346,0.17967847 32,2.6856074292\C,0.0145681811,2.3087325258,0.2859378408\H,0.831162476 1,2.2336764224,-0.4046430347\H,-0.3793521299,3.3044709007,0.3960031619 \C,1.0360984934,-0.330651535,0.3313414137\H,1.5974417792,0.2537728916, 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File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 5 14:22:04 2014.