Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8376. 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: EM64W-G09RevD.01 13-Apr-2013 08-Dec-2015 ****************************************** %chk=H:\Computational\Diels Alder\diels_alder_frozen_berny.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,modredundant) am1 geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 1/10=4,14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-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 -0.45475 0.34432 1.47736 C 0.22203 1.15714 0.66268 H -0.40948 0.44797 2.56921 H -1.09368 -0.47165 1.11575 H 0.84992 1.96197 1.08657 C 0.22203 1.15714 -0.66268 C -0.45475 0.34432 -1.47736 H 0.84992 1.96197 -1.08657 H -0.40948 0.44797 -2.56921 H -1.09368 -0.47165 -1.11575 C 0.25179 -1.60582 0.71457 C 0.25179 -1.60582 -0.71457 H 0.82873 -0.85886 1.27629 H -0.32475 -2.30125 1.33933 H -0.32475 -2.30125 -1.33933 H 0.82873 -0.85886 -1.27629 Add virtual bond connecting atoms C11 and H4 Dist= 3.41D+00. Add virtual bond connecting atoms C12 and H10 Dist= 3.41D+00. Add virtual bond connecting atoms H13 and C1 Dist= 3.35D+00. Add virtual bond connecting atoms H16 and C7 Dist= 3.35D+00. The following ModRedundant input section has been read: B 1 11 F B 7 12 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0977 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0976 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.21 frozen, calculate D2E/DX2 analyt! ! R5 R(1,13) 1.7707 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.1053 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.3254 calculate D2E/DX2 analytically ! ! R8 R(4,11) 1.8049 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.3351 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.1053 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0977 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0976 calculate D2E/DX2 analytically ! ! R13 R(7,12) 2.21 frozen, calculate D2E/DX2 analyt! ! R14 R(7,16) 1.7707 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.8049 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.4291 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0983 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.909 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.1366 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 88.6795 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.9544 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 98.4659 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 83.0727 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 119.8193 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 127.605 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 112.5512 calculate D2E/DX2 analytically ! ! A10 A(1,4,11) 96.11 calculate D2E/DX2 analytically ! ! A11 A(2,6,7) 127.605 calculate D2E/DX2 analytically ! ! A12 A(2,6,8) 112.5512 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 119.8193 calculate D2E/DX2 analytically ! ! A14 A(6,7,9) 121.909 calculate D2E/DX2 analytically ! ! A15 A(6,7,10) 123.1366 calculate D2E/DX2 analytically ! ! A16 A(6,7,16) 88.6795 calculate D2E/DX2 analytically ! ! A17 A(9,7,10) 114.9544 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 98.4659 calculate D2E/DX2 analytically ! ! A19 A(10,7,16) 83.0727 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 96.11 calculate D2E/DX2 analytically ! ! A21 A(4,11,12) 102.8428 calculate D2E/DX2 analytically ! ! A22 A(4,11,13) 81.4049 calculate D2E/DX2 analytically ! ! A23 A(4,11,14) 83.1155 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 120.7591 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 124.6684 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 114.546 calculate D2E/DX2 analytically ! ! A27 A(10,12,11) 102.8428 calculate D2E/DX2 analytically ! ! A28 A(10,12,15) 83.1155 calculate D2E/DX2 analytically ! ! A29 A(10,12,16) 81.4049 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 124.6684 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 120.7591 calculate D2E/DX2 analytically ! ! A32 A(15,12,16) 114.546 calculate D2E/DX2 analytically ! ! A33 A(1,13,11) 98.0149 calculate D2E/DX2 analytically ! ! A34 A(7,16,12) 98.0149 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -178.0607 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 1.9393 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,5) -99.1558 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,6) 82.7835 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,11) 76.8702 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,11) -103.1298 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,11) -6.9853 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,11) -112.0383 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,11) 125.8815 calculate D2E/DX2 analytically ! ! D12 D(4,1,13,11) 11.5763 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,7) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,6,8) 178.1782 calculate D2E/DX2 analytically ! ! D15 D(5,2,6,7) -178.1782 calculate D2E/DX2 analytically ! ! D16 D(5,2,6,8) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,4,11,12) -108.3866 calculate D2E/DX2 analytically ! ! D18 D(1,4,11,13) 11.3525 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,14) 127.5484 calculate D2E/DX2 analytically ! ! D20 D(2,6,7,9) 178.0607 calculate D2E/DX2 analytically ! ! D21 D(2,6,7,10) -1.9393 calculate D2E/DX2 analytically ! ! D22 D(2,6,7,16) -82.7835 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,10) -180.0 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,16) 99.1558 calculate D2E/DX2 analytically ! ! D26 D(6,7,10,12) -76.8702 calculate D2E/DX2 analytically ! ! D27 D(9,7,10,12) 103.1298 calculate D2E/DX2 analytically ! ! D28 D(16,7,10,12) 6.9853 calculate D2E/DX2 analytically ! ! D29 D(6,7,16,12) 112.0383 calculate D2E/DX2 analytically ! ! D30 D(9,7,16,12) -125.8815 calculate D2E/DX2 analytically ! ! D31 D(10,7,16,12) -11.5763 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,11) 108.3866 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -127.5484 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,16) -11.3525 calculate D2E/DX2 analytically ! ! D35 D(4,11,12,10) 0.0 calculate D2E/DX2 analytically ! ! D36 D(4,11,12,15) -90.4693 calculate D2E/DX2 analytically ! ! D37 D(4,11,12,16) 87.553 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,10) -87.553 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) -178.0223 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) 0.0 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,10) 90.4693 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) 0.0 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) 178.0223 calculate D2E/DX2 analytically ! ! D44 D(4,11,13,1) -7.0378 calculate D2E/DX2 analytically ! ! D45 D(12,11,13,1) 92.8458 calculate D2E/DX2 analytically ! ! D46 D(14,11,13,1) -85.3661 calculate D2E/DX2 analytically ! ! D47 D(10,12,16,7) 7.0378 calculate D2E/DX2 analytically ! ! D48 D(11,12,16,7) -92.8458 calculate D2E/DX2 analytically ! ! D49 D(15,12,16,7) 85.3661 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454751 0.344323 1.477363 2 6 0 0.222030 1.157144 0.662683 3 1 0 -0.409482 0.447974 2.569211 4 1 0 -1.093682 -0.471649 1.115748 5 1 0 0.849924 1.961968 1.086573 6 6 0 0.222030 1.157144 -0.662683 7 6 0 -0.454751 0.344323 -1.477363 8 1 0 0.849924 1.961968 -1.086573 9 1 0 -0.409482 0.447974 -2.569211 10 1 0 -1.093682 -0.471649 -1.115748 11 6 0 0.251785 -1.605816 0.714566 12 6 0 0.251785 -1.605816 -0.714566 13 1 0 0.828732 -0.858858 1.276289 14 1 0 -0.324753 -2.301245 1.339330 15 1 0 -0.324753 -2.301245 -1.339330 16 1 0 0.828732 -0.858858 -1.276289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335071 0.000000 3 H 1.097690 2.129925 0.000000 4 H 1.097638 2.142274 1.851051 0.000000 5 H 2.114632 1.105294 2.465055 3.114635 0.000000 6 C 2.387155 1.325366 3.368511 2.747160 2.025312 7 C 2.954726 2.387155 4.048155 2.792539 3.300412 8 H 3.300412 2.025312 4.152474 3.814488 2.173147 9 H 4.048155 3.368511 5.138422 3.859114 4.152474 10 H 2.792539 2.747160 3.859114 2.231497 3.814488 11 C 2.209999 2.763607 2.845177 1.804872 3.636652 12 C 3.017746 3.087337 3.929188 2.539029 4.041158 13 H 1.770708 2.192912 2.216445 1.967582 2.827277 14 H 2.652355 3.566130 3.012971 1.997163 4.429304 15 H 3.866483 4.033297 4.779338 3.156910 5.043794 16 H 3.267656 2.862161 4.246040 3.093130 3.679759 6 7 8 9 10 6 C 0.000000 7 C 1.335071 0.000000 8 H 1.105294 2.114632 0.000000 9 H 2.129925 1.097690 2.465055 0.000000 10 H 2.142274 1.097638 3.114635 1.851051 0.000000 11 C 3.087337 3.017746 4.041158 3.929188 2.539029 12 C 2.763607 2.209999 3.636652 2.845177 1.804872 13 H 2.862161 3.267656 3.679759 4.246040 3.093130 14 H 4.033297 3.866483 5.043794 4.779338 3.156910 15 H 3.566130 2.652355 4.429304 3.012971 1.997163 16 H 2.192912 1.770708 2.827277 2.216445 1.967582 11 12 13 14 15 11 C 0.000000 12 C 1.429133 0.000000 13 H 1.098338 2.203252 0.000000 14 H 1.098338 2.243771 1.847967 0.000000 15 H 2.243771 1.098338 3.201948 2.678659 0.000000 16 H 2.203252 1.098338 2.552578 3.201948 1.847967 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448636 0.429523 1.477363 2 6 0 0.236860 1.235009 0.662683 3 1 0 -0.402253 0.532680 2.569211 4 1 0 -1.096316 -0.379522 1.115748 5 1 0 0.873384 2.033024 1.086573 6 6 0 0.236860 1.235009 -0.662683 7 6 0 -0.448636 0.429523 -1.477363 8 1 0 0.873384 2.033024 -1.086573 9 1 0 -0.402253 0.532680 -2.569211 10 1 0 -1.096316 -0.379522 -1.115748 11 6 0 0.236860 -1.528112 0.714566 12 6 0 0.236860 -1.528112 -0.714566 13 1 0 0.821817 -0.787410 1.276289 14 1 0 -0.347133 -2.217292 1.339330 15 1 0 -0.347133 -2.217292 -1.339330 16 1 0 0.821817 -0.787410 -1.276289 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4471319 3.8634513 2.3213636 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2359830648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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") The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 18 J= 16 Cut=1.00D-07 Err=1.14D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.195151130850 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 1.0091 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878718. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. LinEq1: Iter= 0 NonCon= 24 RMS=1.72D-02 Max=9.96D-02 NDo= 24 AX will form 27 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=2.59D-03 Max=2.25D-02 NDo= 27 LinEq1: Iter= 2 NonCon= 24 RMS=4.55D-04 Max=3.73D-03 NDo= 27 LinEq1: Iter= 3 NonCon= 24 RMS=8.60D-05 Max=6.50D-04 NDo= 27 LinEq1: Iter= 4 NonCon= 24 RMS=1.51D-05 Max=9.36D-05 NDo= 27 LinEq1: Iter= 5 NonCon= 24 RMS=2.21D-06 Max=1.55D-05 NDo= 27 LinEq1: Iter= 6 NonCon= 24 RMS=4.22D-07 Max=2.42D-06 NDo= 27 LinEq1: Iter= 7 NonCon= 19 RMS=6.29D-08 Max=3.35D-07 NDo= 27 LinEq1: Iter= 8 NonCon= 0 RMS=7.04D-09 Max=3.44D-08 NDo= 27 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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") Virtual (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 -- -1.41694 -1.16519 -1.15015 -0.90211 -0.82974 Alpha occ. eigenvalues -- -0.67244 -0.63116 -0.58185 -0.56554 -0.51587 Alpha occ. eigenvalues -- -0.51068 -0.45829 -0.45334 -0.43507 -0.43477 Alpha occ. eigenvalues -- -0.32975 -0.31520 Alpha virt. eigenvalues -- 0.01104 0.04008 0.09841 0.14261 0.14883 Alpha virt. eigenvalues -- 0.15301 0.15383 0.16425 0.16625 0.18377 Alpha virt. eigenvalues -- 0.18824 0.18980 0.19941 0.20485 0.20892 Alpha virt. eigenvalues -- 0.21781 0.22317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.192549 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163222 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887256 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867399 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.886437 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163222 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.192549 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.886437 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.887256 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867399 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.253551 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.253551 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.861472 0.000000 0.000000 0.000000 14 H 0.000000 0.888114 0.000000 0.000000 15 H 0.000000 0.000000 0.888114 0.000000 16 H 0.000000 0.000000 0.000000 0.861472 Mulliken charges: 1 1 C -0.192549 2 C -0.163222 3 H 0.112744 4 H 0.132601 5 H 0.113563 6 C -0.163222 7 C -0.192549 8 H 0.113563 9 H 0.112744 10 H 0.132601 11 C -0.253551 12 C -0.253551 13 H 0.138528 14 H 0.111886 15 H 0.111886 16 H 0.138528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052796 2 C -0.049658 6 C -0.049658 7 C 0.052796 11 C -0.003137 12 C -0.003137 APT charges: 1 1 C -0.192549 2 C -0.163222 3 H 0.112744 4 H 0.132601 5 H 0.113563 6 C -0.163222 7 C -0.192549 8 H 0.113563 9 H 0.112744 10 H 0.132601 11 C -0.253551 12 C -0.253551 13 H 0.138528 14 H 0.111886 15 H 0.111886 16 H 0.138528 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052796 2 C -0.049658 6 C -0.049658 7 C 0.052796 11 C -0.003137 12 C -0.003137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3118 Y= -0.1286 Z= 0.0000 Tot= 0.3373 N-N= 1.432359830648D+02 E-N=-2.418911389723D+02 KE=-2.145435992379D+01 Symmetry A' KE=-1.301727642950D+01 Symmetry A" KE=-8.437083494287D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 21.252 13.127 40.948 0.000 0.000 69.637 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 -0.028728889 0.026017942 0.031258370 2 6 0.003481464 0.030451188 0.120107819 3 1 0.000199489 -0.000225537 0.001585073 4 1 -0.027786838 0.013516602 0.002154300 5 1 0.002727994 0.002010802 0.010952516 6 6 0.003481464 0.030451188 -0.120107819 7 6 -0.028728889 0.026017942 -0.031258370 8 1 0.002727994 0.002010802 -0.010952516 9 1 0.000199489 -0.000225537 -0.001585073 10 1 -0.027786838 0.013516602 -0.002154300 11 6 0.018462744 -0.043304888 -0.110291294 12 6 0.018462744 -0.043304888 0.110291294 13 1 0.029383127 -0.024006937 -0.000174246 14 1 0.002260908 -0.004459172 -0.007838265 15 1 0.002260908 -0.004459172 0.007838265 16 1 0.029383127 -0.024006937 0.000174246 ------------------------------------------------------------------- Cartesian Forces: Max 0.120107819 RMS 0.038103296 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.132457586 RMS 0.019248074 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00491 0.01007 0.01128 0.01223 0.01355 Eigenvalues --- 0.01473 0.01748 0.01822 0.02026 0.02133 Eigenvalues --- 0.02243 0.02858 0.02961 0.03056 0.03779 Eigenvalues --- 0.03904 0.04945 0.05872 0.06786 0.07001 Eigenvalues --- 0.07197 0.08700 0.10891 0.12829 0.13964 Eigenvalues --- 0.15590 0.26847 0.27003 0.27442 0.28835 Eigenvalues --- 0.34977 0.35654 0.35937 0.36285 0.36653 Eigenvalues --- 0.36659 0.47033 0.71415 0.75810 0.87790 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.80777326D-02 EMin= 4.91222600D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.03506219 RMS(Int)= 0.00082637 Iteration 2 RMS(Cart)= 0.00080687 RMS(Int)= 0.00038855 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00038855 Iteration 1 RMS(Cart)= 0.00003068 RMS(Int)= 0.00003502 Iteration 2 RMS(Cart)= 0.00001607 RMS(Int)= 0.00003915 Iteration 3 RMS(Cart)= 0.00000842 RMS(Int)= 0.00004401 Iteration 4 RMS(Cart)= 0.00000441 RMS(Int)= 0.00004707 Iteration 5 RMS(Cart)= 0.00000231 RMS(Int)= 0.00004879 Iteration 6 RMS(Cart)= 0.00000121 RMS(Int)= 0.00004971 Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.00005020 ClnCor: largest displacement from symmetrization is 6.59D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52292 0.02376 0.00000 0.01532 0.01542 2.53834 R2 2.07433 0.00156 0.00000 0.00259 0.00259 2.07693 R3 2.07424 0.00870 0.00000 -0.00577 -0.00559 2.06864 R4 4.17629 0.03654 0.00000 0.00000 0.00000 4.17629 R5 3.34615 0.03138 0.00000 0.10824 0.10834 3.45450 R6 2.08870 0.00721 0.00000 -0.00067 -0.00067 2.08803 R7 2.50458 0.13246 0.00000 0.09962 0.09981 2.60439 R8 3.41071 0.02633 0.00000 0.08295 0.08343 3.49414 R9 2.52292 0.02376 0.00000 0.01532 0.01542 2.53834 R10 2.08870 0.00721 0.00000 -0.00067 -0.00067 2.08803 R11 2.07433 0.00156 0.00000 0.00259 0.00259 2.07693 R12 2.07424 0.00870 0.00000 -0.00577 -0.00559 2.06864 R13 4.17629 0.03654 0.00000 0.00000 0.00000 4.17629 R14 3.34615 0.03138 0.00000 0.10824 0.10834 3.45450 R15 3.41071 0.02633 0.00000 0.08295 0.08343 3.49414 R16 2.70067 -0.08470 0.00000 -0.11403 -0.11421 2.58646 R17 2.07556 0.01136 0.00000 -0.00392 -0.00375 2.07181 R18 2.07556 -0.00282 0.00000 0.00184 0.00184 2.07740 R19 2.07556 -0.00282 0.00000 0.00184 0.00184 2.07740 R20 2.07556 0.01136 0.00000 -0.00392 -0.00375 2.07181 A1 2.12771 -0.00363 0.00000 -0.01018 -0.01025 2.11747 A2 2.14914 0.00573 0.00000 0.01844 0.01742 2.16656 A3 1.54775 0.00410 0.00000 0.01965 0.01984 1.56759 A4 2.00633 -0.00210 0.00000 -0.00826 -0.00825 1.99808 A5 1.71855 0.00354 0.00000 -0.01819 -0.01834 1.70021 A6 1.44989 -0.00421 0.00000 0.04310 0.04247 1.49236 A7 2.09124 0.00270 0.00000 0.00480 0.00479 2.09603 A8 2.22713 -0.02389 0.00000 -0.03632 -0.03659 2.19054 A9 1.96439 0.02140 0.00000 0.03224 0.03222 1.99661 A10 1.67744 0.00509 0.00000 -0.04082 -0.04066 1.63677 A11 2.22713 -0.02389 0.00000 -0.03632 -0.03659 2.19054 A12 1.96439 0.02140 0.00000 0.03224 0.03222 1.99661 A13 2.09124 0.00270 0.00000 0.00480 0.00479 2.09603 A14 2.12771 -0.00363 0.00000 -0.01018 -0.01025 2.11747 A15 2.14914 0.00573 0.00000 0.01844 0.01742 2.16656 A16 1.54775 0.00410 0.00000 0.01965 0.01984 1.56759 A17 2.00633 -0.00210 0.00000 -0.00826 -0.00825 1.99808 A18 1.71855 0.00354 0.00000 -0.01819 -0.01834 1.70021 A19 1.44989 -0.00421 0.00000 0.04310 0.04247 1.49236 A20 1.67744 0.00509 0.00000 -0.04082 -0.04066 1.63677 A21 1.79495 0.00919 0.00000 -0.00339 -0.00353 1.79142 A22 1.42078 -0.00239 0.00000 0.05306 0.05258 1.47336 A23 1.45064 -0.00057 0.00000 -0.00730 -0.00748 1.44316 A24 2.10764 0.01884 0.00000 0.02354 0.02292 2.13057 A25 2.17587 -0.01715 0.00000 -0.02728 -0.02725 2.14863 A26 1.99920 -0.00148 0.00000 0.00501 0.00472 2.00392 A27 1.79495 0.00919 0.00000 -0.00339 -0.00353 1.79142 A28 1.45064 -0.00057 0.00000 -0.00730 -0.00748 1.44316 A29 1.42078 -0.00239 0.00000 0.05306 0.05258 1.47336 A30 2.17587 -0.01715 0.00000 -0.02728 -0.02725 2.14863 A31 2.10764 0.01884 0.00000 0.02354 0.02292 2.13057 A32 1.99920 -0.00148 0.00000 0.00501 0.00472 2.00392 A33 1.71068 0.00140 0.00000 -0.05577 -0.05487 1.65581 A34 1.71068 0.00140 0.00000 -0.05577 -0.05487 1.65581 D1 0.00000 0.00136 0.00000 0.01022 0.01028 0.01028 D2 -3.10774 -0.00723 0.00000 -0.01913 -0.01855 -3.12630 D3 3.14159 -0.00204 0.00000 -0.04230 -0.04241 3.09918 D4 0.03385 -0.01063 0.00000 -0.07165 -0.07124 -0.03739 D5 -1.73060 -0.00510 0.00000 0.02016 0.02040 -1.71019 D6 1.44484 -0.01370 0.00000 -0.00919 -0.00843 1.43641 D7 1.34164 0.00088 0.00000 0.04982 0.05065 1.39229 D8 -1.79996 -0.00230 0.00000 0.00065 0.00120 -1.79876 D9 -0.12192 -0.00016 0.00000 0.00074 0.00061 -0.12131 D10 -1.95544 -0.00495 0.00000 -0.00742 -0.00769 -1.96312 D11 2.19705 -0.00217 0.00000 0.00093 0.00089 2.19794 D12 0.20204 0.00065 0.00000 0.00341 0.00379 0.20583 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.10980 0.00784 0.00000 0.02724 0.02703 3.13683 D15 -3.10980 -0.00784 0.00000 -0.02724 -0.02703 -3.13683 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.89170 -0.01751 0.00000 -0.02857 -0.02812 -1.91983 D18 0.19814 0.00101 0.00000 0.00510 0.00537 0.20351 D19 2.22614 0.00011 0.00000 0.00085 0.00122 2.22736 D20 3.10774 0.00723 0.00000 0.01913 0.01855 3.12630 D21 -0.03385 0.01063 0.00000 0.07165 0.07124 0.03739 D22 -1.44484 0.01370 0.00000 0.00919 0.00843 -1.43641 D23 0.00000 -0.00136 0.00000 -0.01022 -0.01028 -0.01028 D24 -3.14159 0.00204 0.00000 0.04230 0.04241 -3.09918 D25 1.73060 0.00510 0.00000 -0.02016 -0.02040 1.71019 D26 -1.34164 -0.00088 0.00000 -0.04982 -0.05065 -1.39229 D27 1.79996 0.00230 0.00000 -0.00065 -0.00120 1.79876 D28 0.12192 0.00016 0.00000 -0.00074 -0.00061 0.12131 D29 1.95544 0.00495 0.00000 0.00742 0.00769 1.96312 D30 -2.19705 0.00217 0.00000 -0.00093 -0.00089 -2.19794 D31 -0.20204 -0.00065 0.00000 -0.00341 -0.00379 -0.20583 D32 1.89170 0.01751 0.00000 0.02857 0.02812 1.91983 D33 -2.22614 -0.00011 0.00000 -0.00085 -0.00122 -2.22736 D34 -0.19814 -0.00101 0.00000 -0.00510 -0.00537 -0.20351 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.57899 -0.00167 0.00000 0.01777 0.01769 -1.56130 D37 1.52809 0.00639 0.00000 0.06546 0.06559 1.59368 D38 -1.52809 -0.00639 0.00000 -0.06546 -0.06559 -1.59368 D39 -3.10708 -0.00805 0.00000 -0.04768 -0.04790 3.12821 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.57899 0.00167 0.00000 -0.01777 -0.01769 1.56130 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.10708 0.00805 0.00000 0.04768 0.04790 -3.12821 D44 -0.12283 0.00006 0.00000 0.00163 0.00133 -0.12150 D45 1.62046 0.00845 0.00000 0.02716 0.02839 1.64885 D46 -1.48992 0.00152 0.00000 -0.01529 -0.01518 -1.50510 D47 0.12283 -0.00006 0.00000 -0.00163 -0.00133 0.12150 D48 -1.62046 -0.00845 0.00000 -0.02716 -0.02839 -1.64885 D49 1.48992 -0.00152 0.00000 0.01529 0.01518 1.50510 Item Value Threshold Converged? Maximum Force 0.129440 0.000450 NO RMS Force 0.017957 0.000300 NO Maximum Displacement 0.111359 0.001800 NO RMS Displacement 0.035135 0.001200 NO Predicted change in Energy=-3.429626D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457721 0.337044 1.469273 2 6 0 0.224243 1.191749 0.689092 3 1 0 -0.418945 0.408668 2.565313 4 1 0 -1.124070 -0.443775 1.088983 5 1 0 0.848092 1.981302 1.145502 6 6 0 0.224243 1.191749 -0.689092 7 6 0 -0.457721 0.337044 -1.469273 8 1 0 0.848092 1.981302 -1.145502 9 1 0 -0.418945 0.408668 -2.565313 10 1 0 -1.124070 -0.443775 -1.088983 11 6 0 0.261161 -1.599753 0.684347 12 6 0 0.261161 -1.599753 -0.684347 13 1 0 0.872564 -0.900274 1.266501 14 1 0 -0.335520 -2.301119 1.284799 15 1 0 -0.335520 -2.301119 -1.284799 16 1 0 0.872564 -0.900274 -1.266501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343234 0.000000 3 H 1.099062 2.132396 0.000000 4 H 1.094679 2.157035 1.844834 0.000000 5 H 2.124513 1.104939 2.468689 3.126278 0.000000 6 C 2.419532 1.378184 3.408528 2.766666 2.092443 7 C 2.938546 2.419532 4.035408 2.756515 3.353473 8 H 3.353473 2.092443 4.224774 3.842310 2.291004 9 H 4.035408 3.408528 5.130627 3.818081 4.224774 10 H 2.756515 2.766666 3.818081 2.177966 3.842310 11 C 2.209997 2.791750 2.834490 1.849021 3.658020 12 C 2.984302 3.111299 3.880283 2.529792 4.064086 13 H 1.828040 2.265012 2.251274 2.055834 2.884219 14 H 2.647427 3.587245 2.998269 2.027284 4.445163 15 H 3.815724 4.050890 4.708850 3.115506 5.064230 16 H 3.284064 2.936192 4.250191 3.121417 3.757903 6 7 8 9 10 6 C 0.000000 7 C 1.343234 0.000000 8 H 1.104939 2.124513 0.000000 9 H 2.132396 1.099062 2.468689 0.000000 10 H 2.157035 1.094679 3.126278 1.844834 0.000000 11 C 3.111299 2.984302 4.064086 3.880283 2.529792 12 C 2.791750 2.209997 3.658020 2.834490 1.849021 13 H 2.936192 3.284064 3.757903 4.250191 3.121417 14 H 4.050890 3.815724 5.064230 4.708850 3.115506 15 H 3.587245 2.647427 4.445163 2.998269 2.027284 16 H 2.265012 1.828040 2.884219 2.251274 2.055834 11 12 13 14 15 11 C 0.000000 12 C 1.368694 0.000000 13 H 1.096353 2.160763 0.000000 14 H 1.099311 2.173817 1.849911 0.000000 15 H 2.173817 1.099311 3.151344 2.569598 0.000000 16 H 2.160763 1.096353 2.533002 3.151344 1.849911 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613861 0.034887 1.469273 2 6 0 -0.613861 1.128319 0.689092 3 1 0 -0.628222 0.115057 2.565313 4 1 0 -0.647736 -0.991053 1.088983 5 1 0 -0.618654 2.134579 1.145502 6 6 0 -0.613861 1.128319 -0.689092 7 6 0 -0.613861 0.034887 -1.469273 8 1 0 -0.618654 2.134579 -1.145502 9 1 0 -0.628222 0.115057 -2.565313 10 1 0 -0.647736 -0.991053 -1.088983 11 6 0 1.156032 -1.030691 0.684347 12 6 0 1.156032 -1.030691 -0.684347 13 1 0 1.197689 -0.102601 1.266501 14 1 0 1.127059 -1.951073 1.284799 15 1 0 1.127059 -1.951073 -1.284799 16 1 0 1.197689 -0.102601 -1.266501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4649875 3.8012449 2.3142441 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9146737129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\diels_alder_frozen_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.941507 0.000000 0.000000 -0.336993 Ang= -39.39 deg. Initial guess orbital symmetries: Occupied (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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 18 J= 15 Cut=1.00D-07 Err=3.47D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.160879116881 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.020823240 0.037038264 0.022591415 2 6 -0.002456344 0.017070454 0.057361285 3 1 0.000822584 -0.000534849 0.000761220 4 1 -0.023522896 0.011665426 0.000964692 5 1 0.001079881 -0.000015174 0.005142707 6 6 -0.002456344 0.017070454 -0.057361285 7 6 -0.020823240 0.037038264 -0.022591415 8 1 0.001079881 -0.000015174 -0.005142707 9 1 0.000822584 -0.000534849 -0.000761220 10 1 -0.023522896 0.011665426 -0.000964692 11 6 0.019001361 -0.043455244 -0.050144825 12 6 0.019001361 -0.043455244 0.050144825 13 1 0.024493649 -0.018741170 0.001661099 14 1 0.001405005 -0.003027707 -0.003185050 15 1 0.001405005 -0.003027707 0.003185050 16 1 0.024493649 -0.018741170 -0.001661099 ------------------------------------------------------------------- Cartesian Forces: Max 0.057361285 RMS 0.022695619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063948997 RMS 0.010523486 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.43D-02 DEPred=-3.43D-02 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 5.0454D-01 1.0787D+00 Trust test= 9.99D-01 RLast= 3.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00491 0.01012 0.01136 0.01223 0.01360 Eigenvalues --- 0.01474 0.01748 0.01815 0.02035 0.02131 Eigenvalues --- 0.02239 0.02861 0.02960 0.03027 0.03788 Eigenvalues --- 0.03912 0.04925 0.05869 0.06751 0.06995 Eigenvalues --- 0.07189 0.08684 0.10836 0.12824 0.13959 Eigenvalues --- 0.15558 0.26936 0.27248 0.27536 0.29109 Eigenvalues --- 0.35144 0.35739 0.35934 0.36293 0.36656 Eigenvalues --- 0.36665 0.52861 0.70173 0.75690 0.81432 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.09576082D-02 EMin= 4.90765907D-03 Quartic linear search produced a step of 1.18917. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.982 Iteration 1 RMS(Cart)= 0.06113774 RMS(Int)= 0.02047096 Iteration 2 RMS(Cart)= 0.01583120 RMS(Int)= 0.00240111 Iteration 3 RMS(Cart)= 0.00014530 RMS(Int)= 0.00239706 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00239706 Iteration 1 RMS(Cart)= 0.00055538 RMS(Int)= 0.00061048 Iteration 2 RMS(Cart)= 0.00029069 RMS(Int)= 0.00068237 Iteration 3 RMS(Cart)= 0.00015212 RMS(Int)= 0.00076706 Iteration 4 RMS(Cart)= 0.00007959 RMS(Int)= 0.00082030 Iteration 5 RMS(Cart)= 0.00004164 RMS(Int)= 0.00085010 Iteration 6 RMS(Cart)= 0.00002179 RMS(Int)= 0.00086616 Iteration 7 RMS(Cart)= 0.00001140 RMS(Int)= 0.00087468 Iteration 8 RMS(Cart)= 0.00000596 RMS(Int)= 0.00087917 Iteration 9 RMS(Cart)= 0.00000312 RMS(Int)= 0.00088153 Iteration 10 RMS(Cart)= 0.00000163 RMS(Int)= 0.00088277 Iteration 11 RMS(Cart)= 0.00000085 RMS(Int)= 0.00088341 ClnCor: largest displacement from symmetrization is 7.36D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53834 0.01099 0.01834 -0.00824 0.01052 2.54886 R2 2.07693 0.00075 0.00308 -0.00180 0.00128 2.07821 R3 2.06864 0.00860 -0.00665 0.00000 -0.00478 2.06386 R4 4.17629 0.03188 0.00000 0.00000 0.00000 4.17629 R5 3.45450 0.02837 0.12884 0.20583 0.33946 3.79396 R6 2.08803 0.00272 -0.00080 -0.00239 -0.00319 2.08484 R7 2.60439 0.06395 0.11869 -0.02750 0.09195 2.69634 R8 3.49414 0.02340 0.09921 0.18672 0.29225 3.78639 R9 2.53834 0.01099 0.01834 -0.00824 0.01052 2.54886 R10 2.08803 0.00272 -0.00080 -0.00239 -0.00319 2.08484 R11 2.07693 0.00075 0.00308 -0.00180 0.00128 2.07821 R12 2.06864 0.00860 -0.00665 0.00000 -0.00478 2.06386 R13 4.17629 0.03188 0.00000 0.00000 0.00000 4.17629 R14 3.45450 0.02837 0.12884 0.20583 0.33946 3.79396 R15 3.49414 0.02340 0.09921 0.18672 0.29225 3.78639 R16 2.58646 -0.02880 -0.13582 0.07993 -0.05664 2.52982 R17 2.07181 0.00967 -0.00446 -0.00492 -0.00654 2.06527 R18 2.07740 -0.00057 0.00219 -0.00174 0.00044 2.07784 R19 2.07740 -0.00057 0.00219 -0.00174 0.00044 2.07784 R20 2.07181 0.00967 -0.00446 -0.00492 -0.00654 2.06527 A1 2.11747 -0.00147 -0.01218 0.00466 -0.00741 2.11006 A2 2.16656 0.00205 0.02071 -0.01382 -0.00220 2.16435 A3 1.56759 0.00520 0.02360 0.00227 0.02917 1.59677 A4 1.99808 -0.00071 -0.00981 0.00703 -0.00003 1.99805 A5 1.70021 0.00081 -0.02181 -0.05924 -0.08173 1.61848 A6 1.49236 -0.00358 0.05050 0.09665 0.14209 1.63445 A7 2.09603 0.00007 0.00569 -0.00315 0.00313 2.09916 A8 2.19054 -0.00935 -0.04351 0.01008 -0.03795 2.15258 A9 1.99661 0.00930 0.03832 -0.00673 0.03217 2.02878 A10 1.63677 0.00394 -0.04836 -0.09399 -0.13994 1.49683 A11 2.19054 -0.00935 -0.04351 0.01008 -0.03795 2.15258 A12 1.99661 0.00930 0.03832 -0.00673 0.03217 2.02878 A13 2.09603 0.00007 0.00569 -0.00315 0.00313 2.09916 A14 2.11747 -0.00147 -0.01218 0.00466 -0.00741 2.11006 A15 2.16656 0.00205 0.02071 -0.01382 -0.00220 2.16435 A16 1.56759 0.00520 0.02360 0.00227 0.02917 1.59677 A17 1.99808 -0.00071 -0.00981 0.00703 -0.00003 1.99805 A18 1.70021 0.00081 -0.02181 -0.05924 -0.08173 1.61848 A19 1.49236 -0.00358 0.05050 0.09665 0.14209 1.63445 A20 1.63677 0.00394 -0.04836 -0.09399 -0.13994 1.49683 A21 1.79142 0.00338 -0.00419 -0.02347 -0.02758 1.76384 A22 1.47336 -0.00144 0.06252 0.10547 0.16448 1.63784 A23 1.44316 0.00059 -0.00890 -0.03243 -0.04258 1.40057 A24 2.13057 0.00724 0.02726 -0.01444 0.00805 2.13862 A25 2.14863 -0.00690 -0.03240 0.00338 -0.02916 2.11947 A26 2.00392 -0.00038 0.00561 0.01048 0.01501 2.01893 A27 1.79142 0.00338 -0.00419 -0.02347 -0.02758 1.76384 A28 1.44316 0.00059 -0.00890 -0.03243 -0.04258 1.40057 A29 1.47336 -0.00144 0.06252 0.10547 0.16448 1.63784 A30 2.14863 -0.00690 -0.03240 0.00338 -0.02916 2.11947 A31 2.13057 0.00724 0.02726 -0.01444 0.00805 2.13862 A32 2.00392 -0.00038 0.00561 0.01048 0.01501 2.01893 A33 1.65581 0.00102 -0.06525 -0.10315 -0.16282 1.49299 A34 1.65581 0.00102 -0.06525 -0.10315 -0.16282 1.49299 D1 0.01028 0.00145 0.01223 -0.00513 0.00700 0.01728 D2 -3.12630 -0.00332 -0.02206 -0.05863 -0.07940 3.07749 D3 3.09918 -0.00164 -0.05043 -0.05685 -0.10592 2.99326 D4 -0.03739 -0.00641 -0.08472 -0.11035 -0.19231 -0.22971 D5 -1.71019 -0.00256 0.02426 0.06260 0.08550 -1.62469 D6 1.43641 -0.00734 -0.01003 0.00911 -0.00089 1.43552 D7 1.39229 0.00362 0.06024 0.08630 0.14618 1.53847 D8 -1.79876 0.00069 0.00142 0.03774 0.03957 -1.75919 D9 -0.12131 -0.00001 0.00072 0.01586 0.01451 -0.10679 D10 -1.96312 -0.00136 -0.00914 0.00361 -0.00808 -1.97121 D11 2.19794 -0.00072 0.00106 0.00307 0.00164 2.19959 D12 0.20583 0.00041 0.00450 -0.01605 -0.00909 0.19675 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.13683 0.00452 0.03215 0.05083 0.08311 -3.06324 D15 -3.13683 -0.00452 -0.03215 -0.05083 -0.08311 3.06324 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.91983 -0.00649 -0.03344 -0.02070 -0.05105 -1.97087 D18 0.20351 0.00072 0.00639 -0.01462 -0.00638 0.19713 D19 2.22736 0.00051 0.00145 -0.01842 -0.01595 2.21141 D20 3.12630 0.00332 0.02206 0.05863 0.07940 -3.07749 D21 0.03739 0.00641 0.08472 0.11035 0.19231 0.22971 D22 -1.43641 0.00734 0.01003 -0.00911 0.00089 -1.43552 D23 -0.01028 -0.00145 -0.01223 0.00513 -0.00700 -0.01728 D24 -3.09918 0.00164 0.05043 0.05685 0.10592 -2.99326 D25 1.71019 0.00256 -0.02426 -0.06260 -0.08550 1.62469 D26 -1.39229 -0.00362 -0.06024 -0.08630 -0.14618 -1.53847 D27 1.79876 -0.00069 -0.00142 -0.03774 -0.03957 1.75919 D28 0.12131 0.00001 -0.00072 -0.01586 -0.01451 0.10679 D29 1.96312 0.00136 0.00914 -0.00361 0.00808 1.97121 D30 -2.19794 0.00072 -0.00106 -0.00307 -0.00164 -2.19959 D31 -0.20583 -0.00041 -0.00450 0.01605 0.00909 -0.19675 D32 1.91983 0.00649 0.03344 0.02070 0.05105 1.97087 D33 -2.22736 -0.00051 -0.00145 0.01842 0.01595 -2.21141 D34 -0.20351 -0.00072 -0.00639 0.01462 0.00638 -0.19713 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.56130 -0.00140 0.02103 0.05388 0.07341 -1.48789 D37 1.59368 0.00213 0.07800 0.10871 0.18426 1.77794 D38 -1.59368 -0.00213 -0.07800 -0.10871 -0.18426 -1.77794 D39 3.12821 -0.00353 -0.05696 -0.05483 -0.11085 3.01736 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.56130 0.00140 -0.02103 -0.05388 -0.07341 1.48789 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -3.12821 0.00353 0.05696 0.05483 0.11085 -3.01736 D44 -0.12150 0.00009 0.00158 0.01624 0.01473 -0.10678 D45 1.64885 0.00338 0.03375 0.05349 0.08949 1.73834 D46 -1.50510 0.00007 -0.01805 0.00286 -0.01573 -1.52083 D47 0.12150 -0.00009 -0.00158 -0.01624 -0.01473 0.10678 D48 -1.64885 -0.00338 -0.03375 -0.05349 -0.08949 -1.73834 D49 1.50510 -0.00007 0.01805 -0.00286 0.01573 1.52083 Item Value Threshold Converged? Maximum Force 0.061106 0.000450 NO RMS Force 0.008407 0.000300 NO Maximum Displacement 0.261067 0.001800 NO RMS Displacement 0.070241 0.001200 NO Predicted change in Energy=-3.016700D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477686 0.328618 1.454608 2 6 0 0.189779 1.236577 0.713420 3 1 0 -0.401924 0.329621 2.551736 4 1 0 -1.232995 -0.350802 1.053754 5 1 0 0.836504 1.985556 1.201213 6 6 0 0.189779 1.236577 -0.713420 7 6 0 -0.477686 0.328618 -1.454608 8 1 0 0.836504 1.985556 -1.201213 9 1 0 -0.401924 0.329621 -2.551736 10 1 0 -1.232995 -0.350802 -1.053754 11 6 0 0.296680 -1.586539 0.669362 12 6 0 0.296680 -1.586539 -0.669362 13 1 0 1.010715 -1.004207 1.257117 14 1 0 -0.351270 -2.264982 1.242837 15 1 0 -0.351270 -2.264982 -1.242837 16 1 0 1.010715 -1.004207 -1.257117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348799 0.000000 3 H 1.099741 2.133562 0.000000 4 H 1.092149 2.158677 1.843260 0.000000 5 H 2.129964 1.103252 2.469765 3.124602 0.000000 6 C 2.443409 1.426840 3.440048 2.768928 2.155236 7 C 2.909217 2.443409 4.007061 2.706286 3.394985 8 H 3.394985 2.155236 4.284910 3.850490 2.402426 9 H 4.007061 3.440048 5.103473 3.762076 4.284910 10 H 2.706286 2.768928 3.762076 2.107507 3.850490 11 C 2.209996 2.825483 2.775437 2.003674 3.651594 12 C 2.962891 3.145393 3.812505 2.614590 4.068209 13 H 2.007676 2.447582 2.334671 2.345747 2.995357 14 H 2.605301 3.582448 2.906501 2.115958 4.413572 15 H 3.744190 4.047295 4.597099 3.117026 5.044925 16 H 3.368266 3.094845 4.275746 3.286532 3.874587 6 7 8 9 10 6 C 0.000000 7 C 1.348799 0.000000 8 H 1.103252 2.129964 0.000000 9 H 2.133562 1.099741 2.469765 0.000000 10 H 2.158677 1.092149 3.124602 1.843260 0.000000 11 C 3.145393 2.962891 4.068209 3.812505 2.614590 12 C 2.825483 2.209996 3.651594 2.775437 2.003674 13 H 3.094845 3.368266 3.874587 4.275746 3.286532 14 H 4.047295 3.744190 5.044925 4.597099 3.117026 15 H 3.582448 2.605301 4.413572 2.906501 2.115958 16 H 2.447582 2.007676 2.995357 2.334671 2.345747 11 12 13 14 15 11 C 0.000000 12 C 1.338724 0.000000 13 H 1.092891 2.135480 0.000000 14 H 1.099545 2.129937 1.856007 0.000000 15 H 2.129937 1.099545 3.113571 2.485674 0.000000 16 H 2.135480 1.092891 2.514233 3.113571 1.856007 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613396 0.034257 1.454608 2 6 0 -0.613396 1.161154 0.713420 3 1 0 -0.552948 0.079938 2.551736 4 1 0 -0.819537 -0.960535 1.053754 5 1 0 -0.535943 2.147675 1.201213 6 6 0 -0.613396 1.161154 -0.713420 7 6 0 -0.613396 0.034257 -1.454608 8 1 0 -0.535943 2.147675 -1.201213 9 1 0 -0.552948 0.079938 -2.551736 10 1 0 -0.819537 -0.960535 -1.053754 11 6 0 1.144876 -1.050156 0.669362 12 6 0 1.144876 -1.050156 -0.669362 13 1 0 1.375268 -0.158037 1.257117 14 1 0 1.024656 -1.980571 1.242837 15 1 0 1.024656 -1.980571 -1.242837 16 1 0 1.375268 -0.158037 -1.257117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4508254 3.7179584 2.3074429 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2492127897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\diels_alder_frozen_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.000000 0.000000 0.012024 Ang= 1.38 deg. Initial guess orbital symmetries: Occupied (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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 18 J= 14 Cut=1.00D-07 Err=8.39D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.127869796179 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.016525349 0.037007608 0.015327213 2 6 -0.002244063 0.003909010 0.007089345 3 1 0.001009151 -0.000995459 -0.000039120 4 1 -0.014226549 0.005767494 -0.000134485 5 1 0.000260909 -0.000438976 0.000391376 6 6 -0.002244063 0.003909010 -0.007089345 7 6 -0.016525349 0.037007608 -0.015327213 8 1 0.000260909 -0.000438976 -0.000391376 9 1 0.001009151 -0.000995459 0.000039120 10 1 -0.014226549 0.005767494 0.000134485 11 6 0.017309986 -0.035657430 -0.006888745 12 6 0.017309986 -0.035657430 0.006888745 13 1 0.014556713 -0.009473076 0.002890864 14 1 -0.000140797 -0.000119170 0.000837595 15 1 -0.000140797 -0.000119170 -0.000837595 16 1 0.014556713 -0.009473076 -0.002890864 ------------------------------------------------------------------- Cartesian Forces: Max 0.037007608 RMS 0.013095042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021966541 RMS 0.005154565 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.30D-02 DEPred=-3.02D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 9.68D-01 DXNew= 8.4853D-01 2.9051D+00 Trust test= 1.09D+00 RLast= 9.68D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00489 0.01019 0.01173 0.01214 0.01380 Eigenvalues --- 0.01446 0.01585 0.01746 0.02053 0.02125 Eigenvalues --- 0.02198 0.02666 0.02870 0.02931 0.03781 Eigenvalues --- 0.03982 0.04805 0.05801 0.06634 0.06885 Eigenvalues --- 0.07111 0.08548 0.10623 0.12714 0.13901 Eigenvalues --- 0.15386 0.26528 0.27301 0.28158 0.29885 Eigenvalues --- 0.35203 0.35786 0.35937 0.36305 0.36662 Eigenvalues --- 0.36678 0.56950 0.70080 0.75284 0.79666 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.48966656D-02 EMin= 4.89117094D-03 Quartic linear search produced a step of 1.05153. Iteration 1 RMS(Cart)= 0.07637987 RMS(Int)= 0.04994997 Iteration 2 RMS(Cart)= 0.03592184 RMS(Int)= 0.00677734 Iteration 3 RMS(Cart)= 0.00354069 RMS(Int)= 0.00544606 Iteration 4 RMS(Cart)= 0.00001453 RMS(Int)= 0.00544604 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00544604 Iteration 1 RMS(Cart)= 0.00127044 RMS(Int)= 0.00132731 Iteration 2 RMS(Cart)= 0.00065823 RMS(Int)= 0.00148375 Iteration 3 RMS(Cart)= 0.00034094 RMS(Int)= 0.00166586 Iteration 4 RMS(Cart)= 0.00017657 RMS(Int)= 0.00177901 Iteration 5 RMS(Cart)= 0.00009143 RMS(Int)= 0.00184162 Iteration 6 RMS(Cart)= 0.00004735 RMS(Int)= 0.00187500 Iteration 7 RMS(Cart)= 0.00002452 RMS(Int)= 0.00189253 Iteration 8 RMS(Cart)= 0.00001270 RMS(Int)= 0.00190167 Iteration 9 RMS(Cart)= 0.00000657 RMS(Int)= 0.00190642 Iteration 10 RMS(Cart)= 0.00000340 RMS(Int)= 0.00190888 Iteration 11 RMS(Cart)= 0.00000176 RMS(Int)= 0.00191015 Iteration 12 RMS(Cart)= 0.00000091 RMS(Int)= 0.00191082 ClnCor: largest displacement from symmetrization is 1.64D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54886 0.00292 0.01106 -0.00793 0.00283 2.55169 R2 2.07821 0.00003 0.00135 -0.00393 -0.00258 2.07562 R3 2.06386 0.00672 -0.00503 0.00508 0.00111 2.06497 R4 4.17629 0.02197 0.00000 0.00000 0.00000 4.17629 R5 3.79396 0.01939 0.35695 0.13167 0.49896 4.29292 R6 2.08484 0.00003 -0.00335 0.00123 -0.00212 2.08272 R7 2.69634 0.01032 0.09668 -0.06074 0.03536 2.73170 R8 3.78639 0.01620 0.30731 0.13190 0.45358 4.23998 R9 2.54886 0.00292 0.01106 -0.00793 0.00283 2.55169 R10 2.08484 0.00003 -0.00335 0.00123 -0.00212 2.08272 R11 2.07821 0.00003 0.00135 -0.00393 -0.00258 2.07562 R12 2.06386 0.00672 -0.00503 0.00508 0.00111 2.06497 R13 4.17629 0.02197 0.00000 0.00000 0.00000 4.17629 R14 3.79396 0.01939 0.35695 0.13167 0.49896 4.29292 R15 3.78639 0.01620 0.30731 0.13190 0.45358 4.23998 R16 2.52982 0.00915 -0.05955 0.08908 0.03011 2.55993 R17 2.06527 0.00648 -0.00688 0.00263 -0.00048 2.06479 R18 2.07784 0.00059 0.00047 -0.00184 -0.00138 2.07646 R19 2.07784 0.00059 0.00047 -0.00184 -0.00138 2.07646 R20 2.06527 0.00648 -0.00688 0.00263 -0.00048 2.06479 A1 2.11006 0.00066 -0.00779 0.01261 0.00403 2.11410 A2 2.16435 -0.00101 -0.00231 -0.02319 -0.03957 2.12478 A3 1.59677 0.00332 0.03068 -0.04550 -0.00430 1.59247 A4 1.99805 0.00034 -0.00004 0.01521 0.02270 2.02075 A5 1.61848 -0.00062 -0.08594 -0.04617 -0.13345 1.48503 A6 1.63445 -0.00282 0.14942 0.06324 0.20228 1.83674 A7 2.09916 -0.00094 0.00329 0.00018 0.00632 2.10548 A8 2.15258 0.00094 -0.03991 0.01939 -0.03360 2.11898 A9 2.02878 -0.00006 0.03383 -0.02014 0.01636 2.04514 A10 1.49683 0.00268 -0.14715 -0.06267 -0.20371 1.29312 A11 2.15258 0.00094 -0.03991 0.01939 -0.03360 2.11898 A12 2.02878 -0.00006 0.03383 -0.02014 0.01636 2.04514 A13 2.09916 -0.00094 0.00329 0.00018 0.00632 2.10548 A14 2.11006 0.00066 -0.00779 0.01261 0.00403 2.11410 A15 2.16435 -0.00101 -0.00231 -0.02319 -0.03957 2.12478 A16 1.59677 0.00332 0.03068 -0.04550 -0.00430 1.59247 A17 1.99805 0.00034 -0.00004 0.01521 0.02270 2.02075 A18 1.61848 -0.00062 -0.08594 -0.04617 -0.13345 1.48503 A19 1.63445 -0.00282 0.14942 0.06324 0.20228 1.83674 A20 1.49683 0.00268 -0.14715 -0.06267 -0.20371 1.29312 A21 1.76384 -0.00036 -0.02900 -0.01923 -0.04664 1.71719 A22 1.63784 -0.00117 0.17296 0.06395 0.22924 1.86708 A23 1.40057 0.00052 -0.04478 -0.06054 -0.10625 1.29433 A24 2.13862 0.00013 0.00847 -0.00698 -0.00710 2.13151 A25 2.11947 0.00066 -0.03066 0.02133 -0.01191 2.10756 A26 2.01893 -0.00067 0.01579 -0.01260 0.00533 2.02427 A27 1.76384 -0.00036 -0.02900 -0.01923 -0.04664 1.71719 A28 1.40057 0.00052 -0.04478 -0.06054 -0.10625 1.29433 A29 1.63784 -0.00117 0.17296 0.06395 0.22924 1.86708 A30 2.11947 0.00066 -0.03066 0.02133 -0.01191 2.10756 A31 2.13862 0.00013 0.00847 -0.00698 -0.00710 2.13151 A32 2.01893 -0.00067 0.01579 -0.01260 0.00533 2.02427 A33 1.49299 0.00126 -0.17121 -0.06184 -0.22291 1.27008 A34 1.49299 0.00126 -0.17121 -0.06184 -0.22291 1.27008 D1 0.01728 0.00042 0.00736 -0.02982 -0.02316 -0.00588 D2 3.07749 -0.00055 -0.08349 -0.03949 -0.12313 2.95436 D3 2.99326 0.00035 -0.11138 0.00712 -0.09883 2.89444 D4 -0.22971 -0.00062 -0.20222 -0.00255 -0.19880 -0.42851 D5 -1.62469 -0.00090 0.08991 0.05059 0.13513 -1.48956 D6 1.43552 -0.00187 -0.00094 0.04092 0.03516 1.47068 D7 1.53847 0.00195 0.15371 -0.00632 0.13925 1.67772 D8 -1.75919 0.00192 0.04161 0.02855 0.06617 -1.69302 D9 -0.10679 -0.00003 0.01526 0.00837 0.01754 -0.08925 D10 -1.97121 0.00122 -0.00850 0.01405 0.00186 -1.96935 D11 2.19959 0.00036 0.00173 0.00737 -0.00004 2.19955 D12 0.19675 0.00031 -0.00955 -0.00884 -0.01140 0.18535 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.06324 0.00098 0.08740 0.00852 0.09699 -2.96625 D15 3.06324 -0.00098 -0.08740 -0.00852 -0.09699 2.96625 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.97087 0.00074 -0.05368 -0.01552 -0.06421 -2.03508 D18 0.19713 0.00047 -0.00671 -0.00887 -0.00908 0.18805 D19 2.21141 -0.00003 -0.01677 -0.03134 -0.05246 2.15895 D20 -3.07749 0.00055 0.08349 0.03949 0.12313 -2.95436 D21 0.22971 0.00062 0.20222 0.00255 0.19880 0.42851 D22 -1.43552 0.00187 0.00094 -0.04092 -0.03516 -1.47068 D23 -0.01728 -0.00042 -0.00736 0.02982 0.02316 0.00588 D24 -2.99326 -0.00035 0.11138 -0.00712 0.09883 -2.89444 D25 1.62469 0.00090 -0.08991 -0.05059 -0.13513 1.48956 D26 -1.53847 -0.00195 -0.15371 0.00632 -0.13925 -1.67772 D27 1.75919 -0.00192 -0.04161 -0.02855 -0.06617 1.69302 D28 0.10679 0.00003 -0.01526 -0.00837 -0.01754 0.08925 D29 1.97121 -0.00122 0.00850 -0.01405 -0.00186 1.96935 D30 -2.19959 -0.00036 -0.00173 -0.00737 0.00004 -2.19955 D31 -0.19675 -0.00031 0.00955 0.00884 0.01140 -0.18535 D32 1.97087 -0.00074 0.05368 0.01552 0.06421 2.03508 D33 -2.21141 0.00003 0.01677 0.03134 0.05246 -2.15895 D34 -0.19713 -0.00047 0.00671 0.00887 0.00908 -0.18805 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.48789 -0.00050 0.07719 0.07988 0.15259 -1.33530 D37 1.77794 -0.00164 0.19375 0.06315 0.24966 2.02760 D38 -1.77794 0.00164 -0.19375 -0.06315 -0.24966 -2.02760 D39 3.01736 0.00114 -0.11656 0.01673 -0.09707 2.92029 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.48789 0.00050 -0.07719 -0.07988 -0.15259 1.33530 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -3.01736 -0.00114 0.11656 -0.01673 0.09707 -2.92029 D44 -0.10678 -0.00007 0.01548 0.00820 0.01611 -0.09067 D45 1.73834 -0.00126 0.09411 0.02674 0.12272 1.86107 D46 -1.52083 -0.00010 -0.01654 0.04482 0.02889 -1.49194 D47 0.10678 0.00007 -0.01548 -0.00820 -0.01611 0.09067 D48 -1.73834 0.00126 -0.09411 -0.02674 -0.12272 -1.86107 D49 1.52083 0.00010 0.01654 -0.04482 -0.02889 1.49194 Item Value Threshold Converged? Maximum Force 0.011364 0.000450 NO RMS Force 0.002657 0.000300 NO Maximum Displacement 0.362490 0.001800 NO RMS Displacement 0.101456 0.001200 NO Predicted change in Energy=-1.449382D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537778 0.317492 1.426466 2 6 0 0.135551 1.252769 0.722776 3 1 0 -0.397616 0.212643 2.510802 4 1 0 -1.395182 -0.212582 1.004629 5 1 0 0.838412 1.936334 1.226180 6 6 0 0.135551 1.252769 -0.722776 7 6 0 -0.537778 0.317492 -1.426466 8 1 0 0.838412 1.936334 -1.226180 9 1 0 -0.397616 0.212643 -2.510802 10 1 0 -1.395182 -0.212582 -1.004629 11 6 0 0.376464 -1.549869 0.677327 12 6 0 0.376464 -1.549869 -0.677327 13 1 0 1.202537 -1.132938 1.258387 14 1 0 -0.352584 -2.150007 1.239215 15 1 0 -0.352584 -2.150007 -1.239215 16 1 0 1.202537 -1.132938 -1.258387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350294 0.000000 3 H 1.098373 2.136157 0.000000 4 H 1.092733 2.137718 1.855939 0.000000 5 H 2.134166 1.102130 2.479744 3.107389 0.000000 6 C 2.438720 1.445552 3.438336 2.733922 2.181674 7 C 2.852932 2.438720 3.941157 2.631795 3.398688 8 H 3.398688 2.181674 4.296965 3.818808 2.452359 9 H 3.941157 3.438336 5.021604 3.678887 4.296965 10 H 2.631795 2.733922 3.678887 2.009259 3.818808 11 C 2.209996 2.813341 2.658435 2.243700 3.559248 12 C 2.957841 3.142151 3.724221 2.784967 3.998793 13 H 2.271715 2.667758 2.437134 2.767596 3.090963 14 H 2.481514 3.476187 2.683483 2.212613 4.256387 15 H 3.637129 3.958102 4.432468 3.142525 4.918824 16 H 3.512958 3.279491 4.310205 3.566011 3.965613 6 7 8 9 10 6 C 0.000000 7 C 1.350294 0.000000 8 H 1.102130 2.134166 0.000000 9 H 2.136157 1.098373 2.479744 0.000000 10 H 2.137718 1.092733 3.107389 1.855939 0.000000 11 C 3.142151 2.957841 3.998793 3.724221 2.784967 12 C 2.813341 2.209996 3.559248 2.658435 2.243700 13 H 3.279491 3.512958 3.965613 4.310205 3.566011 14 H 3.958102 3.637129 4.918824 4.432468 3.142525 15 H 3.476187 2.481514 4.256387 2.683483 2.212613 16 H 2.667758 2.271715 3.090963 2.437134 2.767596 11 12 13 14 15 11 C 0.000000 12 C 1.354655 0.000000 13 H 1.092638 2.145511 0.000000 14 H 1.098815 2.136542 1.858279 0.000000 15 H 2.136542 1.098815 3.113013 2.478430 0.000000 16 H 2.145511 1.092638 2.516774 3.113013 1.858279 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643899 -0.006763 1.426466 2 6 0 -0.643899 1.145675 0.722776 3 1 0 -0.468889 -0.009964 2.510802 4 1 0 -1.030033 -0.937903 1.004629 5 1 0 -0.472864 2.111088 1.226180 6 6 0 -0.643899 1.145675 -0.722776 7 6 0 -0.643899 -0.006763 -1.426466 8 1 0 -0.472864 2.111088 -1.226180 9 1 0 -0.468889 -0.009964 -2.510802 10 1 0 -1.030033 -0.937903 -1.004629 11 6 0 1.189098 -0.988087 0.677327 12 6 0 1.189098 -0.988087 -0.677327 13 1 0 1.615911 -0.167076 1.258387 14 1 0 0.948069 -1.901094 1.239215 15 1 0 0.948069 -1.901094 -1.239215 16 1 0 1.615911 -0.167076 -1.258387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4064155 3.6910747 2.3493676 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8452637316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\diels_alder_frozen_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.000000 0.000000 -0.009701 Ang= -1.11 deg. Initial guess orbital symmetries: Occupied (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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 18 J= 14 Cut=1.00D-07 Err=1.17D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.109477829131 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.012761493 0.022300166 0.012390606 2 6 0.004560366 0.002485719 -0.016960220 3 1 -0.000986584 -0.000063263 0.000324186 4 1 -0.006769312 -0.001478666 0.000931144 5 1 -0.000332392 0.000179789 -0.001363268 6 6 0.004560366 0.002485719 0.016960220 7 6 -0.012761493 0.022300166 -0.012390606 8 1 -0.000332392 0.000179789 0.001363268 9 1 -0.000986584 -0.000063263 -0.000324186 10 1 -0.006769312 -0.001478666 -0.000931144 11 6 0.010681212 -0.021782064 -0.015102252 12 6 0.010681212 -0.021782064 0.015102252 13 1 0.005851233 -0.002170888 0.001833118 14 1 -0.000243029 0.000529208 0.001218547 15 1 -0.000243029 0.000529208 -0.001218547 16 1 0.005851233 -0.002170888 -0.001833118 ------------------------------------------------------------------- Cartesian Forces: Max 0.022300166 RMS 0.009221859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013014823 RMS 0.003286418 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.84D-02 DEPred=-1.45D-02 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.35D+00 DXNew= 1.4270D+00 4.0511D+00 Trust test= 1.27D+00 RLast= 1.35D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00486 0.00998 0.01017 0.01189 0.01388 Eigenvalues --- 0.01397 0.01454 0.01743 0.02055 0.02111 Eigenvalues --- 0.02177 0.02467 0.02830 0.02868 0.03708 Eigenvalues --- 0.03796 0.04671 0.05598 0.06506 0.06661 Eigenvalues --- 0.06920 0.08207 0.10376 0.12407 0.13732 Eigenvalues --- 0.15058 0.25129 0.26093 0.28434 0.29941 Eigenvalues --- 0.35204 0.35783 0.35950 0.36289 0.36648 Eigenvalues --- 0.36671 0.56957 0.71624 0.74773 0.79952 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.49684562D-03 EMin= 4.86378508D-03 Quartic linear search produced a step of 0.26274. Iteration 1 RMS(Cart)= 0.05257344 RMS(Int)= 0.00344275 Iteration 2 RMS(Cart)= 0.00266508 RMS(Int)= 0.00153361 Iteration 3 RMS(Cart)= 0.00000752 RMS(Int)= 0.00153358 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00153358 Iteration 1 RMS(Cart)= 0.00029163 RMS(Int)= 0.00029582 Iteration 2 RMS(Cart)= 0.00015001 RMS(Int)= 0.00033071 Iteration 3 RMS(Cart)= 0.00007716 RMS(Int)= 0.00037099 Iteration 4 RMS(Cart)= 0.00003969 RMS(Int)= 0.00039583 Iteration 5 RMS(Cart)= 0.00002041 RMS(Int)= 0.00040948 Iteration 6 RMS(Cart)= 0.00001050 RMS(Int)= 0.00041670 Iteration 7 RMS(Cart)= 0.00000540 RMS(Int)= 0.00042046 Iteration 8 RMS(Cart)= 0.00000278 RMS(Int)= 0.00042241 Iteration 9 RMS(Cart)= 0.00000143 RMS(Int)= 0.00042342 Iteration 10 RMS(Cart)= 0.00000073 RMS(Int)= 0.00042394 ClnCor: largest displacement from symmetrization is 4.40D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55169 0.00672 0.00074 0.00717 0.00806 2.55974 R2 2.07562 0.00020 -0.00068 0.00112 0.00044 2.07607 R3 2.06497 0.00519 0.00029 0.00696 0.00683 2.07180 R4 4.17629 0.01290 0.00000 0.00000 0.00000 4.17629 R5 4.29292 0.00876 0.13110 0.09530 0.22805 4.52097 R6 2.08272 -0.00072 -0.00056 0.00148 0.00092 2.08365 R7 2.73170 -0.01301 0.00929 -0.02530 -0.01575 2.71595 R8 4.23998 0.00796 0.11918 0.03916 0.16205 4.40203 R9 2.55169 0.00672 0.00074 0.00717 0.00806 2.55974 R10 2.08272 -0.00072 -0.00056 0.00148 0.00092 2.08365 R11 2.07562 0.00020 -0.00068 0.00112 0.00044 2.07607 R12 2.06497 0.00519 0.00029 0.00696 0.00683 2.07180 R13 4.17629 0.01290 0.00000 0.00000 0.00000 4.17629 R14 4.29292 0.00876 0.13110 0.09530 0.22805 4.52097 R15 4.23998 0.00796 0.11918 0.03916 0.16205 4.40203 R16 2.55993 -0.00371 0.00791 -0.01440 -0.00676 2.55317 R17 2.06479 0.00377 -0.00013 0.01308 0.01394 2.07873 R18 2.07646 0.00050 -0.00036 0.00166 0.00130 2.07776 R19 2.07646 0.00050 -0.00036 0.00166 0.00130 2.07776 R20 2.06479 0.00377 -0.00013 0.01308 0.01394 2.07873 A1 2.11410 0.00084 0.00106 -0.00788 -0.00687 2.10723 A2 2.12478 0.00027 -0.01040 0.04762 0.03636 2.16114 A3 1.59247 0.00033 -0.00113 -0.07326 -0.07218 1.52029 A4 2.02075 -0.00076 0.00597 -0.03555 -0.02911 1.99164 A5 1.48503 0.00108 -0.03506 0.04439 0.00984 1.49487 A6 1.83674 -0.00281 0.05315 0.01099 0.06188 1.89862 A7 2.10548 0.00014 0.00166 -0.00994 -0.00779 2.09769 A8 2.11898 0.00224 -0.00883 0.02629 0.01526 2.13424 A9 2.04514 -0.00228 0.00430 -0.01111 -0.00626 2.03888 A10 1.29312 0.00237 -0.05353 -0.01783 -0.07082 1.22229 A11 2.11898 0.00224 -0.00883 0.02629 0.01526 2.13424 A12 2.04514 -0.00228 0.00430 -0.01111 -0.00626 2.03888 A13 2.10548 0.00014 0.00166 -0.00994 -0.00779 2.09769 A14 2.11410 0.00084 0.00106 -0.00788 -0.00687 2.10723 A15 2.12478 0.00027 -0.01040 0.04762 0.03636 2.16114 A16 1.59247 0.00033 -0.00113 -0.07326 -0.07218 1.52029 A17 2.02075 -0.00076 0.00597 -0.03555 -0.02911 1.99164 A18 1.48503 0.00108 -0.03506 0.04439 0.00984 1.49487 A19 1.83674 -0.00281 0.05315 0.01099 0.06188 1.89862 A20 1.29312 0.00237 -0.05353 -0.01783 -0.07082 1.22229 A21 1.71719 0.00089 -0.01225 0.03528 0.02318 1.74038 A22 1.86708 -0.00191 0.06023 0.04111 0.10001 1.96709 A23 1.29433 0.00012 -0.02792 -0.05953 -0.08634 1.20799 A24 2.13151 -0.00087 -0.00187 -0.01843 -0.02504 2.10647 A25 2.10756 0.00191 -0.00313 0.01566 0.01190 2.11946 A26 2.02427 -0.00076 0.00140 -0.00121 0.00360 2.02787 A27 1.71719 0.00089 -0.01225 0.03528 0.02318 1.74038 A28 1.29433 0.00012 -0.02792 -0.05953 -0.08634 1.20799 A29 1.86708 -0.00191 0.06023 0.04111 0.10001 1.96709 A30 2.10756 0.00191 -0.00313 0.01566 0.01190 2.11946 A31 2.13151 -0.00087 -0.00187 -0.01843 -0.02504 2.10647 A32 2.02427 -0.00076 0.00140 -0.00121 0.00360 2.02787 A33 1.27008 0.00220 -0.05857 -0.04267 -0.09925 1.17083 A34 1.27008 0.00220 -0.05857 -0.04267 -0.09925 1.17083 D1 -0.00588 -0.00008 -0.00608 -0.00295 -0.00872 -0.01459 D2 2.95436 0.00033 -0.03235 0.03054 -0.00111 2.95325 D3 2.89444 0.00157 -0.02597 0.01331 -0.01080 2.88364 D4 -0.42851 0.00199 -0.05223 0.04680 -0.00319 -0.43170 D5 -1.48956 -0.00151 0.03551 -0.01080 0.02287 -1.46669 D6 1.47068 -0.00110 0.00924 0.02269 0.03047 1.50116 D7 1.67772 -0.00177 0.03659 -0.08660 -0.04967 1.62805 D8 -1.69302 0.00001 0.01738 -0.06829 -0.04944 -1.74246 D9 -0.08925 -0.00036 0.00461 -0.02220 -0.01792 -0.10717 D10 -1.96935 0.00095 0.00049 0.02097 0.02346 -1.94588 D11 2.19955 0.00016 -0.00001 0.02367 0.02356 2.22310 D12 0.18535 0.00076 -0.00299 0.04859 0.04791 0.23326 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.96625 -0.00062 0.02548 -0.03232 -0.00711 -2.97336 D15 2.96625 0.00062 -0.02548 0.03232 0.00711 2.97336 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.03508 0.00218 -0.01687 0.03807 0.01995 -2.01513 D18 0.18805 0.00084 -0.00239 0.05205 0.05304 0.24109 D19 2.15895 0.00041 -0.01378 0.03082 0.01357 2.17252 D20 -2.95436 -0.00033 0.03235 -0.03054 0.00111 -2.95325 D21 0.42851 -0.00199 0.05223 -0.04680 0.00319 0.43170 D22 -1.47068 0.00110 -0.00924 -0.02269 -0.03047 -1.50116 D23 0.00588 0.00008 0.00608 0.00295 0.00872 0.01459 D24 -2.89444 -0.00157 0.02597 -0.01331 0.01080 -2.88364 D25 1.48956 0.00151 -0.03551 0.01080 -0.02287 1.46669 D26 -1.67772 0.00177 -0.03659 0.08660 0.04967 -1.62805 D27 1.69302 -0.00001 -0.01738 0.06829 0.04944 1.74246 D28 0.08925 0.00036 -0.00461 0.02220 0.01792 0.10717 D29 1.96935 -0.00095 -0.00049 -0.02097 -0.02346 1.94588 D30 -2.19955 -0.00016 0.00001 -0.02367 -0.02356 -2.22310 D31 -0.18535 -0.00076 0.00299 -0.04859 -0.04791 -0.23326 D32 2.03508 -0.00218 0.01687 -0.03807 -0.01995 2.01513 D33 -2.15895 -0.00041 0.01378 -0.03082 -0.01357 -2.17252 D34 -0.18805 -0.00084 0.00239 -0.05205 -0.05304 -0.24109 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.33530 -0.00067 0.04009 0.04879 0.08743 -1.24787 D37 2.02760 -0.00216 0.06560 0.07082 0.13402 2.16162 D38 -2.02760 0.00216 -0.06560 -0.07082 -0.13402 -2.16162 D39 2.92029 0.00150 -0.02551 -0.02202 -0.04659 2.87370 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.33530 0.00067 -0.04009 -0.04879 -0.08743 1.24787 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.92029 -0.00150 0.02551 0.02202 0.04659 -2.87370 D44 -0.09067 -0.00044 0.00423 -0.02390 -0.02122 -0.11188 D45 1.86107 -0.00131 0.03225 0.04466 0.07710 1.93816 D46 -1.49194 0.00044 0.00759 0.02578 0.03409 -1.45785 D47 0.09067 0.00044 -0.00423 0.02390 0.02122 0.11188 D48 -1.86107 0.00131 -0.03225 -0.04466 -0.07710 -1.93816 D49 1.49194 -0.00044 -0.00759 -0.02578 -0.03409 1.45785 Item Value Threshold Converged? Maximum Force 0.014446 0.000450 NO RMS Force 0.002045 0.000300 NO Maximum Displacement 0.167442 0.001800 NO RMS Displacement 0.053526 0.001200 NO Predicted change in Energy=-2.955141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581501 0.313503 1.442085 2 6 0 0.132012 1.209220 0.718609 3 1 0 -0.430281 0.219580 2.526173 4 1 0 -1.476330 -0.198193 1.068679 5 1 0 0.865332 1.865364 1.216086 6 6 0 0.132012 1.209220 -0.718609 7 6 0 -0.581501 0.313503 -1.442085 8 1 0 0.865332 1.865364 -1.216086 9 1 0 -0.430281 0.219580 -2.526173 10 1 0 -1.476330 -0.198193 -1.068679 11 6 0 0.410499 -1.506505 0.675540 12 6 0 0.410499 -1.506505 -0.675540 13 1 0 1.291143 -1.161185 1.237013 14 1 0 -0.341070 -2.067942 1.248985 15 1 0 -0.341070 -2.067942 -1.248985 16 1 0 1.291143 -1.161185 -1.237013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354558 0.000000 3 H 1.098606 2.136082 0.000000 4 H 1.096350 2.165669 1.842022 0.000000 5 H 2.133700 1.102619 2.470535 3.124641 0.000000 6 C 2.445406 1.437218 3.438629 2.786031 2.170560 7 C 2.884170 2.445406 3.972249 2.714127 3.401099 8 H 3.401099 2.170560 4.288557 3.868049 2.432172 9 H 3.972249 3.438629 5.052346 3.767189 4.288557 10 H 2.714127 2.786031 3.767189 2.137357 3.868049 11 C 2.209997 2.730306 2.666670 2.329456 3.445078 12 C 2.963246 3.065349 3.733262 2.883418 3.892894 13 H 2.392395 2.689079 2.555728 2.935063 3.056428 14 H 2.401328 3.353341 2.621437 2.194833 4.114291 15 H 3.601520 3.851626 4.415035 3.186902 4.796131 16 H 3.585954 3.284336 4.362497 3.728602 3.919057 6 7 8 9 10 6 C 0.000000 7 C 1.354558 0.000000 8 H 1.102619 2.133700 0.000000 9 H 2.136082 1.098606 2.470535 0.000000 10 H 2.165669 1.096350 3.124641 1.842022 0.000000 11 C 3.065349 2.963246 3.892894 3.733262 2.883418 12 C 2.730306 2.209997 3.445078 2.666670 2.329456 13 H 3.284336 3.585954 3.919057 4.362497 3.728602 14 H 3.851626 3.601520 4.796131 4.415035 3.186902 15 H 3.353341 2.401328 4.114291 2.621437 2.194833 16 H 2.689079 2.392395 3.056428 2.555728 2.935063 11 12 13 14 15 11 C 0.000000 12 C 1.351079 0.000000 13 H 1.100015 2.133691 0.000000 14 H 1.099503 2.140995 1.867209 0.000000 15 H 2.140995 1.099503 3.109101 2.497969 0.000000 16 H 2.133691 1.100015 2.474026 3.109101 1.867209 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526902 0.423596 1.442085 2 6 0 0.274262 1.241854 0.718609 3 1 0 -0.386051 0.314737 2.526173 4 1 0 -1.469261 0.005852 1.068679 5 1 0 1.070692 1.819768 1.216086 6 6 0 0.274262 1.241854 -0.718609 7 6 0 -0.526902 0.423596 -1.442085 8 1 0 1.070692 1.819768 -1.216086 9 1 0 -0.386051 0.314737 -2.526173 10 1 0 -1.469261 0.005852 -1.068679 11 6 0 0.274262 -1.488113 0.675540 12 6 0 0.274262 -1.488113 -0.675540 13 1 0 1.185539 -1.234429 1.237013 14 1 0 -0.530658 -1.969953 1.248985 15 1 0 -0.530658 -1.969953 -1.248985 16 1 0 1.185539 -1.234429 -1.237013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2800394 3.8050944 2.4065578 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8957930827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\diels_alder_frozen_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.936641 0.000000 0.000000 0.350290 Ang= 41.01 deg. Initial guess orbital symmetries: Occupied (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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 18 J= 9 Cut=1.00D-07 Err=8.34D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.107011741439 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.008913672 0.019050737 0.009013938 2 6 -0.000362299 0.000837723 -0.011153017 3 1 -0.000006970 0.000381670 0.000738277 4 1 -0.002058424 0.000483982 -0.002219985 5 1 -0.000163101 -0.000089638 -0.000732085 6 6 -0.000362299 0.000837723 0.011153017 7 6 -0.008913672 0.019050737 -0.009013938 8 1 -0.000163101 -0.000089638 0.000732085 9 1 -0.000006970 0.000381670 -0.000738277 10 1 -0.002058424 0.000483982 0.002219985 11 6 0.011668254 -0.019893484 -0.004529237 12 6 0.011668254 -0.019893484 0.004529237 13 1 -0.000858529 -0.000809567 0.001120174 14 1 0.000694741 0.000038577 0.000660724 15 1 0.000694741 0.000038577 -0.000660724 16 1 -0.000858529 -0.000809567 -0.001120174 ------------------------------------------------------------------- Cartesian Forces: Max 0.019893484 RMS 0.007116588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011580970 RMS 0.002675626 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.47D-03 DEPred=-2.96D-03 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 5.88D-01 DXNew= 2.4000D+00 1.7653D+00 Trust test= 8.35D-01 RLast= 5.88D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00486 0.00948 0.01011 0.01175 0.01364 Eigenvalues --- 0.01381 0.01599 0.01757 0.02047 0.02105 Eigenvalues --- 0.02219 0.02407 0.02789 0.02856 0.03652 Eigenvalues --- 0.03901 0.05139 0.05480 0.06462 0.06799 Eigenvalues --- 0.06841 0.08049 0.10324 0.12456 0.13760 Eigenvalues --- 0.15012 0.24319 0.25522 0.28135 0.29421 Eigenvalues --- 0.35282 0.35833 0.35970 0.36268 0.36645 Eigenvalues --- 0.36661 0.57299 0.66794 0.74919 0.79488 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.12161877D-03 EMin= 4.86481152D-03 Quartic linear search produced a step of -0.04859. Iteration 1 RMS(Cart)= 0.02622165 RMS(Int)= 0.00066481 Iteration 2 RMS(Cart)= 0.00077547 RMS(Int)= 0.00023889 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00023889 Iteration 1 RMS(Cart)= 0.00001479 RMS(Int)= 0.00001502 Iteration 2 RMS(Cart)= 0.00000761 RMS(Int)= 0.00001679 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00001884 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00002010 Iteration 5 RMS(Cart)= 0.00000103 RMS(Int)= 0.00002079 Iteration 6 RMS(Cart)= 0.00000053 RMS(Int)= 0.00002116 ClnCor: largest displacement from symmetrization is 1.68D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55974 0.00144 -0.00039 0.00170 0.00115 2.56090 R2 2.07607 0.00069 -0.00002 -0.00028 -0.00030 2.07577 R3 2.07180 0.00235 -0.00033 0.01324 0.01307 2.08488 R4 4.17629 0.01158 0.00000 0.00000 0.00000 4.17629 R5 4.52097 0.00609 -0.01108 0.03511 0.02419 4.54516 R6 2.08365 -0.00049 -0.00004 -0.00130 -0.00135 2.08230 R7 2.71595 -0.00960 0.00077 -0.02592 -0.02545 2.69050 R8 4.40203 0.00564 -0.00787 0.08014 0.07241 4.47444 R9 2.55974 0.00144 -0.00039 0.00170 0.00115 2.56090 R10 2.08365 -0.00049 -0.00004 -0.00130 -0.00135 2.08230 R11 2.07607 0.00069 -0.00002 -0.00028 -0.00030 2.07577 R12 2.07180 0.00235 -0.00033 0.01324 0.01307 2.08488 R13 4.17629 0.01158 0.00000 0.00000 0.00000 4.17629 R14 4.52097 0.00609 -0.01108 0.03511 0.02419 4.54516 R15 4.40203 0.00564 -0.00787 0.08014 0.07241 4.47444 R16 2.55317 0.00250 0.00033 0.01026 0.01089 2.56406 R17 2.07873 -0.00075 -0.00068 0.00067 -0.00001 2.07872 R18 2.07776 -0.00015 -0.00006 0.00128 0.00121 2.07897 R19 2.07776 -0.00015 -0.00006 0.00128 0.00121 2.07897 R20 2.07873 -0.00075 -0.00068 0.00067 -0.00001 2.07872 A1 2.10723 0.00081 0.00033 0.00636 0.00660 2.11383 A2 2.16114 -0.00166 -0.00177 -0.02165 -0.02374 2.13740 A3 1.52029 0.00328 0.00351 0.00966 0.01359 1.53388 A4 1.99164 0.00093 0.00141 0.00933 0.01076 2.00241 A5 1.49487 0.00011 -0.00048 -0.01779 -0.01840 1.47647 A6 1.89862 -0.00374 -0.00301 0.03506 0.03214 1.93076 A7 2.09769 -0.00003 0.00038 0.00863 0.00923 2.10693 A8 2.13424 0.00124 -0.00074 -0.01529 -0.01648 2.11776 A9 2.03888 -0.00110 0.00030 0.00644 0.00695 2.04583 A10 1.22229 0.00306 0.00344 -0.03542 -0.03182 1.19047 A11 2.13424 0.00124 -0.00074 -0.01529 -0.01648 2.11776 A12 2.03888 -0.00110 0.00030 0.00644 0.00695 2.04583 A13 2.09769 -0.00003 0.00038 0.00863 0.00923 2.10693 A14 2.10723 0.00081 0.00033 0.00636 0.00660 2.11383 A15 2.16114 -0.00166 -0.00177 -0.02165 -0.02374 2.13740 A16 1.52029 0.00328 0.00351 0.00966 0.01359 1.53388 A17 1.99164 0.00093 0.00141 0.00933 0.01076 2.00241 A18 1.49487 0.00011 -0.00048 -0.01779 -0.01840 1.47647 A19 1.89862 -0.00374 -0.00301 0.03506 0.03214 1.93076 A20 1.22229 0.00306 0.00344 -0.03542 -0.03182 1.19047 A21 1.74038 -0.00145 -0.00113 -0.02856 -0.02963 1.71075 A22 1.96709 -0.00234 -0.00486 0.01424 0.00927 1.97636 A23 1.20799 0.00159 0.00419 0.00496 0.00926 1.21725 A24 2.10647 0.00141 0.00122 0.04058 0.04212 2.14860 A25 2.11946 0.00044 -0.00058 -0.00795 -0.00858 2.11088 A26 2.02787 -0.00127 -0.00017 -0.03346 -0.03383 1.99404 A27 1.74038 -0.00145 -0.00113 -0.02856 -0.02963 1.71075 A28 1.20799 0.00159 0.00419 0.00496 0.00926 1.21725 A29 1.96709 -0.00234 -0.00486 0.01424 0.00927 1.97636 A30 2.11946 0.00044 -0.00058 -0.00795 -0.00858 2.11088 A31 2.10647 0.00141 0.00122 0.04058 0.04212 2.14860 A32 2.02787 -0.00127 -0.00017 -0.03346 -0.03383 1.99404 A33 1.17083 0.00300 0.00482 -0.01508 -0.01037 1.16045 A34 1.17083 0.00300 0.00482 -0.01508 -0.01037 1.16045 D1 -0.01459 0.00069 0.00042 0.01205 0.01243 -0.00217 D2 2.95325 0.00134 0.00005 0.01120 0.01109 2.96434 D3 2.88364 0.00128 0.00052 -0.01740 -0.01671 2.86693 D4 -0.43170 0.00193 0.00016 -0.01825 -0.01806 -0.44976 D5 -1.46669 -0.00133 -0.00111 0.02779 0.02650 -1.44019 D6 1.50116 -0.00067 -0.00148 0.02694 0.02515 1.52631 D7 1.62805 0.00088 0.00241 0.02544 0.02730 1.65535 D8 -1.74246 0.00144 0.00240 -0.00230 -0.00028 -1.74274 D9 -0.10717 0.00016 0.00087 -0.00292 -0.00218 -0.10936 D10 -1.94588 0.00118 -0.00114 0.02252 0.02086 -1.92502 D11 2.22310 0.00076 -0.00114 0.01540 0.01403 2.23713 D12 0.23326 -0.00001 -0.00233 0.00915 0.00692 0.24018 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.97336 -0.00073 0.00035 0.00052 0.00098 -2.97239 D15 2.97336 0.00073 -0.00035 -0.00052 -0.00098 2.97239 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.01513 0.00070 -0.00097 -0.03112 -0.03197 -2.04711 D18 0.24109 0.00012 -0.00258 0.00703 0.00442 0.24551 D19 2.17252 -0.00023 -0.00066 -0.03221 -0.03261 2.13991 D20 -2.95325 -0.00134 -0.00005 -0.01120 -0.01109 -2.96434 D21 0.43170 -0.00193 -0.00016 0.01825 0.01806 0.44976 D22 -1.50116 0.00067 0.00148 -0.02694 -0.02515 -1.52631 D23 0.01459 -0.00069 -0.00042 -0.01205 -0.01243 0.00217 D24 -2.88364 -0.00128 -0.00052 0.01740 0.01671 -2.86693 D25 1.46669 0.00133 0.00111 -0.02779 -0.02650 1.44019 D26 -1.62805 -0.00088 -0.00241 -0.02544 -0.02730 -1.65535 D27 1.74246 -0.00144 -0.00240 0.00230 0.00028 1.74274 D28 0.10717 -0.00016 -0.00087 0.00292 0.00218 0.10936 D29 1.94588 -0.00118 0.00114 -0.02252 -0.02086 1.92502 D30 -2.22310 -0.00076 0.00114 -0.01540 -0.01403 -2.23713 D31 -0.23326 0.00001 0.00233 -0.00915 -0.00692 -0.24018 D32 2.01513 -0.00070 0.00097 0.03112 0.03197 2.04711 D33 -2.17252 0.00023 0.00066 0.03221 0.03261 -2.13991 D34 -0.24109 -0.00012 0.00258 -0.00703 -0.00442 -0.24551 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.24787 -0.00101 -0.00425 0.01077 0.00620 -1.24167 D37 2.16162 -0.00341 -0.00651 0.01949 0.01264 2.17426 D38 -2.16162 0.00341 0.00651 -0.01949 -0.01264 -2.17426 D39 2.87370 0.00241 0.00226 -0.00871 -0.00644 2.86725 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.24787 0.00101 0.00425 -0.01077 -0.00620 1.24167 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.87370 -0.00241 -0.00226 0.00871 0.00644 -2.86725 D44 -0.11188 -0.00001 0.00103 -0.00233 -0.00125 -0.11314 D45 1.93816 -0.00301 -0.00375 0.00195 -0.00117 1.93699 D46 -1.45785 -0.00050 -0.00166 -0.00329 -0.00443 -1.46228 D47 0.11188 0.00001 -0.00103 0.00233 0.00125 0.11314 D48 -1.93816 0.00301 0.00375 -0.00195 0.00117 -1.93699 D49 1.45785 0.00050 0.00166 0.00329 0.00443 1.46228 Item Value Threshold Converged? Maximum Force 0.010931 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.113320 0.001800 NO RMS Displacement 0.026625 0.001200 NO Predicted change in Energy=-6.136385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588081 0.310974 1.416696 2 6 0 0.137423 1.212835 0.711874 3 1 0 -0.460969 0.204431 2.502550 4 1 0 -1.493728 -0.169187 1.008712 5 1 0 0.871436 1.862008 1.215852 6 6 0 0.137423 1.212835 -0.711874 7 6 0 -0.588081 0.310974 -1.416696 8 1 0 0.871436 1.862008 -1.215852 9 1 0 -0.460969 0.204431 -2.502550 10 1 0 -1.493728 -0.169187 -1.008712 11 6 0 0.433663 -1.504261 0.678422 12 6 0 0.433663 -1.504261 -0.678422 13 1 0 1.295538 -1.178339 1.279227 14 1 0 -0.325479 -2.064620 1.244126 15 1 0 -0.325479 -2.064620 -1.244126 16 1 0 1.295538 -1.178339 -1.279227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355169 0.000000 3 H 1.098448 2.140437 0.000000 4 H 1.103268 2.158414 1.854112 0.000000 5 H 2.139214 1.101905 2.485651 3.124526 0.000000 6 C 2.422916 1.423749 3.421619 2.744277 2.162482 7 C 2.833391 2.422916 3.922754 2.633126 3.386178 8 H 3.386178 2.162482 4.283617 3.829940 2.431703 9 H 3.922754 3.421619 5.005100 3.679014 4.283617 10 H 2.633126 2.744277 3.679014 2.017425 3.829940 11 C 2.209997 2.733402 2.654701 2.367773 3.436894 12 C 2.954413 3.066478 3.720024 2.888543 3.887375 13 H 2.405197 2.716768 2.548311 2.978518 3.070438 14 H 2.396286 3.352503 2.598188 2.238949 4.105096 15 H 3.576644 3.844727 4.382298 3.167452 4.785656 16 H 3.610274 3.320155 4.393087 3.746073 3.955880 6 7 8 9 10 6 C 0.000000 7 C 1.355169 0.000000 8 H 1.101905 2.139214 0.000000 9 H 2.140437 1.098448 2.485651 0.000000 10 H 2.158414 1.103268 3.124526 1.854112 0.000000 11 C 3.066478 2.954413 3.887375 3.720024 2.888543 12 C 2.733402 2.209997 3.436894 2.654701 2.367773 13 H 3.320155 3.610274 3.955880 4.393087 3.746073 14 H 3.844727 3.576644 4.785656 4.382298 3.167452 15 H 3.352503 2.396286 4.105096 2.598188 2.238949 16 H 2.716768 2.405197 3.070438 2.548311 2.978518 11 12 13 14 15 11 C 0.000000 12 C 1.356844 0.000000 13 H 1.100010 2.163664 0.000000 14 H 1.100145 2.141609 1.847816 0.000000 15 H 2.141609 1.100145 3.127379 2.488252 0.000000 16 H 2.163664 1.100010 2.558454 3.127379 1.847816 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535823 0.424963 1.416696 2 6 0 0.283157 1.242876 0.711874 3 1 0 -0.421007 0.305270 2.502550 4 1 0 -1.488177 0.045789 1.008712 5 1 0 1.083207 1.808668 1.215852 6 6 0 0.283157 1.242876 -0.711874 7 6 0 -0.535823 0.424963 -1.416696 8 1 0 1.083207 1.808668 -1.215852 9 1 0 -0.421007 0.305270 -2.502550 10 1 0 -1.488177 0.045789 -1.008712 11 6 0 0.283157 -1.490321 0.678422 12 6 0 0.283157 -1.490321 -0.678422 13 1 0 1.175280 -1.259734 1.279227 14 1 0 -0.532248 -1.965099 1.244126 15 1 0 -0.532248 -1.965099 -1.244126 16 1 0 1.175280 -1.259734 -1.279227 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3376791 3.7797752 2.4285807 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0208307290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\diels_alder_frozen_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001209 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 18 J= 16 Cut=1.00D-07 Err=1.78D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.106958994026 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.012774181 0.015472685 0.010377587 2 6 0.001516084 0.002214253 -0.000444452 3 1 -0.000171243 0.000029935 0.000172904 4 1 0.001991239 0.000333609 0.001386646 5 1 -0.000010307 -0.000042418 0.000156013 6 6 0.001516084 0.002214253 0.000444452 7 6 -0.012774181 0.015472685 -0.010377587 8 1 -0.000010307 -0.000042418 -0.000156013 9 1 -0.000171243 0.000029935 -0.000172904 10 1 0.001991239 0.000333609 -0.001386646 11 6 0.009579829 -0.017927537 -0.008311263 12 6 0.009579829 -0.017927537 0.008311263 13 1 0.000222443 0.000385832 -0.002841066 14 1 -0.000353863 -0.000466360 -0.000282666 15 1 -0.000353863 -0.000466360 0.000282666 16 1 0.000222443 0.000385832 0.002841066 ------------------------------------------------------------------- Cartesian Forces: Max 0.017927537 RMS 0.006502249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011141577 RMS 0.002419320 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -5.27D-05 DEPred=-6.14D-04 R= 8.60D-02 Trust test= 8.60D-02 RLast= 2.01D-01 DXMaxT set to 8.83D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00487 0.01012 0.01129 0.01175 0.01333 Eigenvalues --- 0.01379 0.01637 0.01773 0.02044 0.02103 Eigenvalues --- 0.02224 0.02400 0.02767 0.02851 0.03637 Eigenvalues --- 0.04474 0.05454 0.05680 0.06553 0.06801 Eigenvalues --- 0.07989 0.08557 0.10928 0.12435 0.13747 Eigenvalues --- 0.14984 0.24125 0.25344 0.28027 0.29874 Eigenvalues --- 0.35373 0.35850 0.35968 0.36266 0.36610 Eigenvalues --- 0.36655 0.55690 0.63289 0.74847 0.81474 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.68480068D-04 EMin= 4.86551477D-03 Quartic linear search produced a step of -0.47086. Iteration 1 RMS(Cart)= 0.01617690 RMS(Int)= 0.00024823 Iteration 2 RMS(Cart)= 0.00023455 RMS(Int)= 0.00007792 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007792 Iteration 1 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000746 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000834 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000936 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000998 ClnCor: largest displacement from symmetrization is 1.20D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56090 0.00413 -0.00054 0.00485 0.00430 2.56520 R2 2.07577 0.00015 0.00014 0.00008 0.00022 2.07599 R3 2.08488 -0.00100 -0.00616 0.00159 -0.00458 2.08030 R4 4.17629 0.01114 0.00000 0.00000 0.00001 4.17630 R5 4.54516 0.00514 -0.01139 -0.00348 -0.01493 4.53023 R6 2.08230 0.00004 0.00064 0.00006 0.00070 2.08299 R7 2.69050 0.00331 0.01199 -0.00785 0.00411 2.69461 R8 4.47444 0.00394 -0.03409 0.00284 -0.03133 4.44311 R9 2.56090 0.00413 -0.00054 0.00485 0.00430 2.56520 R10 2.08230 0.00004 0.00064 0.00006 0.00070 2.08299 R11 2.07577 0.00015 0.00014 0.00008 0.00022 2.07599 R12 2.08488 -0.00100 -0.00616 0.00159 -0.00458 2.08030 R13 4.17629 0.01114 0.00000 0.00000 0.00001 4.17630 R14 4.54516 0.00514 -0.01139 -0.00348 -0.01493 4.53023 R15 4.47444 0.00394 -0.03409 0.00284 -0.03133 4.44311 R16 2.56406 -0.00310 -0.00513 0.00102 -0.00408 2.55998 R17 2.07872 -0.00059 0.00000 -0.00211 -0.00207 2.07664 R18 2.07897 0.00034 -0.00057 -0.00062 -0.00119 2.07778 R19 2.07897 0.00034 -0.00057 -0.00062 -0.00119 2.07778 R20 2.07872 -0.00059 0.00000 -0.00211 -0.00207 2.07664 A1 2.11383 0.00030 -0.00311 0.00374 0.00064 2.11447 A2 2.13740 -0.00012 0.01118 -0.01404 -0.00269 2.13471 A3 1.53388 0.00074 -0.00640 0.00582 -0.00087 1.53301 A4 2.00241 0.00015 -0.00507 0.00677 0.00172 2.00412 A5 1.47647 0.00166 0.00866 0.00661 0.01541 1.49188 A6 1.93076 -0.00364 -0.01513 0.00274 -0.01248 1.91828 A7 2.10693 -0.00093 -0.00435 -0.00243 -0.00679 2.10014 A8 2.11776 0.00160 0.00776 0.00469 0.01248 2.13025 A9 2.04583 -0.00079 -0.00327 -0.00296 -0.00626 2.03958 A10 1.19047 0.00374 0.01498 -0.00129 0.01365 1.20413 A11 2.11776 0.00160 0.00776 0.00469 0.01248 2.13025 A12 2.04583 -0.00079 -0.00327 -0.00296 -0.00626 2.03958 A13 2.10693 -0.00093 -0.00435 -0.00243 -0.00679 2.10014 A14 2.11383 0.00030 -0.00311 0.00374 0.00064 2.11447 A15 2.13740 -0.00012 0.01118 -0.01404 -0.00269 2.13471 A16 1.53388 0.00074 -0.00640 0.00582 -0.00087 1.53301 A17 2.00241 0.00015 -0.00507 0.00677 0.00172 2.00412 A18 1.47647 0.00166 0.00866 0.00661 0.01541 1.49188 A19 1.93076 -0.00364 -0.01513 0.00274 -0.01248 1.91828 A20 1.19047 0.00374 0.01498 -0.00129 0.01365 1.20413 A21 1.71075 0.00247 0.01395 0.00012 0.01395 1.72470 A22 1.97636 -0.00320 -0.00437 0.00057 -0.00384 1.97252 A23 1.21725 0.00040 -0.00436 0.00782 0.00338 1.22063 A24 2.14860 -0.00137 -0.01983 -0.01098 -0.03081 2.11778 A25 2.11088 0.00084 0.00404 0.00837 0.01235 2.12323 A26 1.99404 0.00074 0.01593 0.00191 0.01788 2.01192 A27 1.71075 0.00247 0.01395 0.00012 0.01395 1.72470 A28 1.21725 0.00040 -0.00436 0.00782 0.00338 1.22063 A29 1.97636 -0.00320 -0.00437 0.00057 -0.00384 1.97252 A30 2.11088 0.00084 0.00404 0.00837 0.01235 2.12323 A31 2.14860 -0.00137 -0.01983 -0.01098 -0.03081 2.11778 A32 1.99404 0.00074 0.01593 0.00191 0.01788 2.01192 A33 1.16045 0.00318 0.00488 0.00156 0.00648 1.16693 A34 1.16045 0.00318 0.00488 0.00156 0.00648 1.16693 D1 -0.00217 -0.00005 -0.00585 0.00503 -0.00082 -0.00298 D2 2.96434 -0.00097 -0.00522 -0.00004 -0.00527 2.95906 D3 2.86693 0.00149 0.00787 -0.00985 -0.00205 2.86487 D4 -0.44976 0.00057 0.00850 -0.01491 -0.00651 -0.45626 D5 -1.44019 -0.00242 -0.01248 -0.00586 -0.01829 -1.45849 D6 1.52631 -0.00334 -0.01184 -0.01093 -0.02275 1.50356 D7 1.65535 -0.00141 -0.01285 0.01001 -0.00266 1.65268 D8 -1.74274 0.00007 0.00013 -0.00418 -0.00393 -1.74667 D9 -0.10936 0.00032 0.00103 0.00765 0.00873 -0.10063 D10 -1.92502 0.00018 -0.00982 -0.00475 -0.01439 -1.93941 D11 2.23713 0.00014 -0.00661 -0.00708 -0.01365 2.22348 D12 0.24018 -0.00040 -0.00326 -0.01696 -0.02021 0.21997 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.97239 0.00091 -0.00046 0.00488 0.00444 -2.96794 D15 2.97239 -0.00091 0.00046 -0.00488 -0.00444 2.96794 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.04711 0.00140 0.01505 -0.00455 0.01050 -2.03661 D18 0.24551 -0.00038 -0.00208 -0.01760 -0.01973 0.22579 D19 2.13991 0.00137 0.01535 -0.01303 0.00221 2.14212 D20 -2.96434 0.00097 0.00522 0.00004 0.00527 -2.95906 D21 0.44976 -0.00057 -0.00850 0.01491 0.00651 0.45626 D22 -1.52631 0.00334 0.01184 0.01093 0.02275 -1.50356 D23 0.00217 0.00005 0.00585 -0.00503 0.00082 0.00298 D24 -2.86693 -0.00149 -0.00787 0.00985 0.00205 -2.86487 D25 1.44019 0.00242 0.01248 0.00586 0.01829 1.45849 D26 -1.65535 0.00141 0.01285 -0.01001 0.00266 -1.65268 D27 1.74274 -0.00007 -0.00013 0.00418 0.00393 1.74667 D28 0.10936 -0.00032 -0.00103 -0.00765 -0.00873 0.10063 D29 1.92502 -0.00018 0.00982 0.00475 0.01439 1.93941 D30 -2.23713 -0.00014 0.00661 0.00708 0.01365 -2.22348 D31 -0.24018 0.00040 0.00326 0.01696 0.02021 -0.21997 D32 2.04711 -0.00140 -0.01505 0.00455 -0.01050 2.03661 D33 -2.13991 -0.00137 -0.01535 0.01303 -0.00221 -2.14212 D34 -0.24551 0.00038 0.00208 0.01760 0.01973 -0.22579 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.24167 -0.00187 -0.00292 -0.00873 -0.01162 -1.25329 D37 2.17426 -0.00297 -0.00595 -0.00593 -0.01180 2.16246 D38 -2.17426 0.00297 0.00595 0.00593 0.01180 -2.16246 D39 2.86725 0.00110 0.00303 -0.00280 0.00017 2.86743 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.24167 0.00187 0.00292 0.00873 0.01162 1.25329 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.86725 -0.00110 -0.00303 0.00280 -0.00017 -2.86743 D44 -0.11314 0.00034 0.00059 0.00794 0.00858 -0.10456 D45 1.93699 -0.00028 0.00055 -0.00037 0.00017 1.93717 D46 -1.46228 0.00080 0.00209 -0.00189 0.00014 -1.46214 D47 0.11314 -0.00034 -0.00059 -0.00794 -0.00858 0.10456 D48 -1.93699 0.00028 -0.00055 0.00037 -0.00017 -1.93717 D49 1.46228 -0.00080 -0.00209 0.00189 -0.00014 1.46214 Item Value Threshold Converged? Maximum Force 0.003437 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.057300 0.001800 NO RMS Displacement 0.016079 0.001200 NO Predicted change in Energy=-3.494100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579898 0.310103 1.433384 2 6 0 0.131169 1.214552 0.712962 3 1 0 -0.440149 0.211738 2.518575 4 1 0 -1.484346 -0.177054 1.037766 5 1 0 0.863365 1.870972 1.210966 6 6 0 0.131169 1.214552 -0.712962 7 6 0 -0.579898 0.310103 -1.433384 8 1 0 0.863365 1.870972 -1.210966 9 1 0 -0.440149 0.211738 -2.518575 10 1 0 -1.484346 -0.177054 -1.037766 11 6 0 0.417852 -1.511161 0.677342 12 6 0 0.417852 -1.511161 -0.677342 13 1 0 1.293759 -1.173948 1.248905 14 1 0 -0.331948 -2.071361 1.254322 15 1 0 -0.331948 -2.071361 -1.254322 16 1 0 1.293759 -1.173948 -1.248905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357443 0.000000 3 H 1.098565 2.142960 0.000000 4 H 1.100846 2.156839 1.853187 0.000000 5 H 2.137472 1.102273 2.482347 3.120281 0.000000 6 C 2.435251 1.425925 3.431453 2.758896 2.160671 7 C 2.866767 2.435251 3.955652 2.676178 3.392920 8 H 3.392920 2.160671 4.285053 3.842259 2.421933 9 H 3.955652 3.431453 5.037150 3.726804 4.285053 10 H 2.676178 2.758896 3.726804 2.075532 3.842259 11 C 2.210001 2.740979 2.663585 2.351192 3.452833 12 C 2.961025 3.073214 3.730741 2.887870 3.899104 13 H 2.397297 2.709942 2.557073 2.959095 3.075422 14 H 2.401023 3.362257 2.612007 2.227850 4.119786 15 H 3.599529 3.857708 4.411235 3.189057 4.800876 16 H 3.592725 3.302344 4.372696 3.733702 3.937988 6 7 8 9 10 6 C 0.000000 7 C 1.357443 0.000000 8 H 1.102273 2.137472 0.000000 9 H 2.142960 1.098565 2.482347 0.000000 10 H 2.156839 1.100846 3.120281 1.853187 0.000000 11 C 3.073214 2.961025 3.899104 3.730741 2.887870 12 C 2.740979 2.210001 3.452833 2.663585 2.351192 13 H 3.302344 3.592725 3.937988 4.372696 3.733702 14 H 3.857708 3.599529 4.800876 4.411235 3.189057 15 H 3.362257 2.401023 4.119786 2.612007 2.227850 16 H 2.709942 2.397297 3.075422 2.557073 2.959095 11 12 13 14 15 11 C 0.000000 12 C 1.354684 0.000000 13 H 1.098913 2.142744 0.000000 14 H 1.099514 2.146474 1.856961 0.000000 15 H 2.146474 1.099514 3.116796 2.508644 0.000000 16 H 2.142744 1.098913 2.497810 3.116796 1.856961 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526251 0.422191 1.433384 2 6 0 0.275522 1.247300 0.712962 3 1 0 -0.397557 0.309747 2.518575 4 1 0 -1.476694 0.032311 1.037766 5 1 0 1.072363 1.823531 1.210966 6 6 0 0.275522 1.247300 -0.712962 7 6 0 -0.526251 0.422191 -1.433384 8 1 0 1.072363 1.823531 -1.210966 9 1 0 -0.397557 0.309747 -2.518575 10 1 0 -1.476694 0.032311 -1.037766 11 6 0 0.275522 -1.493447 0.677342 12 6 0 0.275522 -1.493447 -0.677342 13 1 0 1.181896 -1.249705 1.248905 14 1 0 -0.528763 -1.972145 1.254322 15 1 0 -0.528763 -1.972145 -1.254322 16 1 0 1.181896 -1.249705 -1.248905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3101355 3.7805780 2.4074777 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8902279856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\diels_alder_frozen_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000647 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 18 J= 9 Cut=1.00D-07 Err=1.20D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.106641936233 A.U. after 12 cycles NFock= 11 Conv=0.18D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.010838362 0.018580085 0.006801068 2 6 0.000246517 -0.000238566 -0.001074580 3 1 0.000031566 0.000052552 -0.000132363 4 1 0.000518002 -0.000098819 0.000435728 5 1 -0.000005848 0.000034636 0.000065029 6 6 0.000246517 -0.000238566 0.001074580 7 6 -0.010838362 0.018580085 -0.006801068 8 1 -0.000005848 0.000034636 -0.000065029 9 1 0.000031566 0.000052552 0.000132363 10 1 0.000518002 -0.000098819 -0.000435728 11 6 0.009869430 -0.018130544 -0.006833742 12 6 0.009869430 -0.018130544 0.006833742 13 1 0.000220999 -0.000050177 0.000109841 14 1 -0.000042303 -0.000149168 -0.000238444 15 1 -0.000042303 -0.000149168 0.000238444 16 1 0.000220999 -0.000050177 -0.000109841 ------------------------------------------------------------------- Cartesian Forces: Max 0.018580085 RMS 0.006402076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010708162 RMS 0.002147289 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -3.17D-04 DEPred=-3.49D-04 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.4844D+00 3.4161D-01 Trust test= 9.07D-01 RLast= 1.14D-01 DXMaxT set to 8.83D-01 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.00486 0.01011 0.01131 0.01174 0.01382 Eigenvalues --- 0.01516 0.01639 0.01777 0.02046 0.02104 Eigenvalues --- 0.02228 0.02392 0.02780 0.02854 0.03647 Eigenvalues --- 0.04793 0.05467 0.05726 0.06466 0.06806 Eigenvalues --- 0.08021 0.08494 0.11578 0.12430 0.13768 Eigenvalues --- 0.14989 0.24226 0.25580 0.28079 0.29786 Eigenvalues --- 0.35425 0.35858 0.35968 0.36268 0.36657 Eigenvalues --- 0.36700 0.53944 0.61955 0.74858 0.82308 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.25305930D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94503 0.05497 Iteration 1 RMS(Cart)= 0.00244523 RMS(Int)= 0.00001183 Iteration 2 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000671 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000671 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56520 0.00055 -0.00024 0.00005 -0.00018 2.56502 R2 2.07599 -0.00013 -0.00001 0.00013 0.00012 2.07611 R3 2.08030 0.00012 0.00025 -0.00245 -0.00220 2.07809 R4 4.17630 0.01071 0.00000 0.00000 0.00000 4.17629 R5 4.53023 0.00557 0.00082 0.00267 0.00349 4.53372 R6 2.08299 0.00005 -0.00004 0.00019 0.00015 2.08314 R7 2.69461 0.00004 -0.00023 -0.00158 -0.00180 2.69281 R8 4.44311 0.00449 0.00172 -0.00680 -0.00507 4.43804 R9 2.56520 0.00055 -0.00024 0.00005 -0.00018 2.56502 R10 2.08299 0.00005 -0.00004 0.00019 0.00015 2.08314 R11 2.07599 -0.00013 -0.00001 0.00013 0.00012 2.07611 R12 2.08030 0.00012 0.00025 -0.00245 -0.00220 2.07809 R13 4.17630 0.01071 0.00000 0.00000 0.00000 4.17629 R14 4.53023 0.00557 0.00082 0.00267 0.00349 4.53372 R15 4.44311 0.00449 0.00172 -0.00680 -0.00507 4.43804 R16 2.55998 -0.00091 0.00022 0.00156 0.00177 2.56175 R17 2.07664 -0.00005 0.00011 0.00001 0.00013 2.07677 R18 2.07778 -0.00002 0.00007 -0.00003 0.00004 2.07782 R19 2.07778 -0.00002 0.00007 -0.00003 0.00004 2.07782 R20 2.07664 -0.00005 0.00011 0.00001 0.00013 2.07677 A1 2.11447 0.00017 -0.00004 -0.00246 -0.00249 2.11198 A2 2.13471 -0.00014 0.00015 0.00501 0.00514 2.13985 A3 1.53301 0.00164 0.00005 -0.00318 -0.00311 1.52989 A4 2.00412 0.00026 -0.00009 -0.00139 -0.00148 2.00264 A5 1.49188 0.00050 -0.00085 0.00186 0.00100 1.49288 A6 1.91828 -0.00333 0.00069 -0.00370 -0.00301 1.91527 A7 2.10014 -0.00035 0.00037 -0.00092 -0.00055 2.09959 A8 2.13025 0.00060 -0.00069 0.00044 -0.00025 2.13000 A9 2.03958 -0.00022 0.00034 0.00103 0.00137 2.04094 A10 1.20413 0.00325 -0.00075 0.00306 0.00230 1.20642 A11 2.13025 0.00060 -0.00069 0.00044 -0.00025 2.13000 A12 2.03958 -0.00022 0.00034 0.00103 0.00137 2.04094 A13 2.10014 -0.00035 0.00037 -0.00092 -0.00055 2.09959 A14 2.11447 0.00017 -0.00004 -0.00246 -0.00249 2.11198 A15 2.13471 -0.00014 0.00015 0.00501 0.00514 2.13985 A16 1.53301 0.00164 0.00005 -0.00318 -0.00311 1.52989 A17 2.00412 0.00026 -0.00009 -0.00139 -0.00148 2.00264 A18 1.49188 0.00050 -0.00085 0.00186 0.00100 1.49288 A19 1.91828 -0.00333 0.00069 -0.00370 -0.00301 1.91527 A20 1.20413 0.00325 -0.00075 0.00306 0.00230 1.20642 A21 1.72470 0.00024 -0.00077 0.00136 0.00060 1.72529 A22 1.97252 -0.00274 0.00021 0.00094 0.00115 1.97367 A23 1.22063 0.00093 -0.00019 0.00106 0.00088 1.22151 A24 2.11778 0.00055 0.00169 0.00011 0.00179 2.11957 A25 2.12323 0.00011 -0.00068 -0.00373 -0.00441 2.11882 A26 2.01192 -0.00024 -0.00098 0.00250 0.00151 2.01343 A27 1.72470 0.00024 -0.00077 0.00136 0.00060 1.72529 A28 1.22063 0.00093 -0.00019 0.00106 0.00088 1.22151 A29 1.97252 -0.00274 0.00021 0.00094 0.00115 1.97367 A30 2.12323 0.00011 -0.00068 -0.00373 -0.00441 2.11882 A31 2.11778 0.00055 0.00169 0.00011 0.00179 2.11957 A32 2.01192 -0.00024 -0.00098 0.00250 0.00151 2.01343 A33 1.16693 0.00278 -0.00036 -0.00114 -0.00150 1.16543 A34 1.16693 0.00278 -0.00036 -0.00114 -0.00150 1.16543 D1 -0.00298 0.00011 0.00005 -0.00103 -0.00098 -0.00397 D2 2.95906 0.00037 0.00029 0.00274 0.00304 2.96210 D3 2.86487 0.00148 0.00011 0.00395 0.00407 2.86894 D4 -0.45626 0.00173 0.00036 0.00772 0.00809 -0.44817 D5 -1.45849 -0.00147 0.00101 -0.00153 -0.00053 -1.45901 D6 1.50356 -0.00121 0.00125 0.00224 0.00349 1.50705 D7 1.65268 -0.00030 0.00015 -0.00609 -0.00595 1.64673 D8 -1.74667 0.00098 0.00022 -0.00163 -0.00142 -1.74809 D9 -0.10063 0.00004 -0.00048 -0.00183 -0.00231 -0.10293 D10 -1.93941 0.00029 0.00079 0.00069 0.00148 -1.93793 D11 2.22348 0.00036 0.00075 0.00297 0.00372 2.22720 D12 0.21997 0.00016 0.00111 0.00408 0.00518 0.22516 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.96794 -0.00023 -0.00024 -0.00346 -0.00371 -2.97165 D15 2.96794 0.00023 0.00024 0.00346 0.00371 2.97165 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.03661 0.00089 -0.00058 0.00313 0.00256 -2.03405 D18 0.22579 0.00021 0.00108 0.00470 0.00579 0.23158 D19 2.14212 0.00089 -0.00012 0.00759 0.00748 2.14960 D20 -2.95906 -0.00037 -0.00029 -0.00274 -0.00304 -2.96210 D21 0.45626 -0.00173 -0.00036 -0.00772 -0.00809 0.44817 D22 -1.50356 0.00121 -0.00125 -0.00224 -0.00349 -1.50705 D23 0.00298 -0.00011 -0.00005 0.00103 0.00098 0.00397 D24 -2.86487 -0.00148 -0.00011 -0.00395 -0.00407 -2.86894 D25 1.45849 0.00147 -0.00101 0.00153 0.00053 1.45901 D26 -1.65268 0.00030 -0.00015 0.00609 0.00595 -1.64673 D27 1.74667 -0.00098 -0.00022 0.00163 0.00142 1.74809 D28 0.10063 -0.00004 0.00048 0.00183 0.00231 0.10293 D29 1.93941 -0.00029 -0.00079 -0.00069 -0.00148 1.93793 D30 -2.22348 -0.00036 -0.00075 -0.00297 -0.00372 -2.22720 D31 -0.21997 -0.00016 -0.00111 -0.00408 -0.00518 -0.22516 D32 2.03661 -0.00089 0.00058 -0.00313 -0.00256 2.03405 D33 -2.14212 -0.00089 0.00012 -0.00759 -0.00748 -2.14960 D34 -0.22579 -0.00021 -0.00108 -0.00470 -0.00579 -0.23158 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.25329 -0.00123 0.00064 -0.00221 -0.00155 -1.25485 D37 2.16246 -0.00307 0.00065 0.00244 0.00309 2.16555 D38 -2.16246 0.00307 -0.00065 -0.00244 -0.00309 -2.16555 D39 2.86743 0.00184 -0.00001 -0.00464 -0.00464 2.86278 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.25329 0.00123 -0.00064 0.00221 0.00155 1.25485 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.86743 -0.00184 0.00001 0.00464 0.00464 -2.86278 D44 -0.10456 0.00002 -0.00047 -0.00213 -0.00261 -0.10717 D45 1.93717 -0.00168 -0.00001 0.00071 0.00069 1.93785 D46 -1.46214 0.00010 -0.00001 -0.00456 -0.00458 -1.46672 D47 0.10456 -0.00002 0.00047 0.00213 0.00261 0.10717 D48 -1.93717 0.00168 0.00001 -0.00071 -0.00069 -1.93785 D49 1.46214 -0.00010 0.00001 0.00456 0.00458 1.46672 Item Value Threshold Converged? Maximum Force 0.001198 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.008329 0.001800 NO RMS Displacement 0.002443 0.001200 NO Predicted change in Energy=-1.413734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581989 0.311368 1.432574 2 6 0 0.132872 1.212947 0.712487 3 1 0 -0.442946 0.216146 2.518200 4 1 0 -1.483786 -0.179874 1.039207 5 1 0 0.864890 1.868649 1.211871 6 6 0 0.132872 1.212947 -0.712487 7 6 0 -0.581989 0.311368 -1.432574 8 1 0 0.864890 1.868649 -1.211871 9 1 0 -0.442946 0.216146 -2.518200 10 1 0 -1.483786 -0.179874 -1.039207 11 6 0 0.418429 -1.508960 0.677811 12 6 0 0.418429 -1.508960 -0.677811 13 1 0 1.293875 -1.173246 1.251087 14 1 0 -0.331541 -2.073187 1.250670 15 1 0 -0.331541 -2.073187 -1.250670 16 1 0 1.293875 -1.173246 -1.251087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357349 0.000000 3 H 1.098629 2.141443 0.000000 4 H 1.099679 2.158768 1.851379 0.000000 5 H 2.137123 1.102353 2.479456 3.121304 0.000000 6 C 2.434164 1.424974 3.429653 2.760790 2.160775 7 C 2.865148 2.434164 3.954367 2.676613 3.392886 8 H 3.392886 2.160775 4.284231 3.844487 2.423741 9 H 3.954367 3.429653 5.036401 3.727644 4.284231 10 H 2.676613 2.760790 3.727644 2.078414 3.844487 11 C 2.209999 2.737065 2.665519 2.348510 3.448593 12 C 2.961107 3.069731 3.732619 2.886700 3.895956 13 H 2.399142 2.707754 2.559791 2.957546 3.072246 14 H 2.404561 3.362141 2.619177 2.226436 4.119591 15 H 3.598420 3.855948 4.411104 3.186823 4.799336 16 H 3.595133 3.301131 4.376584 3.734653 3.937425 6 7 8 9 10 6 C 0.000000 7 C 1.357349 0.000000 8 H 1.102353 2.137123 0.000000 9 H 2.141443 1.098629 2.479456 0.000000 10 H 2.158768 1.099679 3.121304 1.851379 0.000000 11 C 3.069731 2.961107 3.895956 3.732619 2.886700 12 C 2.737065 2.209999 3.448593 2.665519 2.348510 13 H 3.301131 3.595133 3.937425 4.376584 3.734653 14 H 3.855948 3.598420 4.799336 4.411104 3.186823 15 H 3.362141 2.404561 4.119591 2.619177 2.226436 16 H 2.707754 2.399142 3.072246 2.559791 2.957546 11 12 13 14 15 11 C 0.000000 12 C 1.355621 0.000000 13 H 1.098979 2.144704 0.000000 14 H 1.099534 2.144725 1.857921 0.000000 15 H 2.144725 1.099534 3.116193 2.501340 0.000000 16 H 2.144704 1.098979 2.502174 3.116193 1.857921 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528392 0.423130 1.432574 2 6 0 0.276636 1.245201 0.712487 3 1 0 -0.400043 0.313920 2.518200 4 1 0 -1.476523 0.028661 1.039207 5 1 0 1.073073 1.820947 1.211871 6 6 0 0.276636 1.245201 -0.712487 7 6 0 -0.528392 0.423130 -1.432574 8 1 0 1.073073 1.820947 -1.211871 9 1 0 -0.400043 0.313920 -2.518200 10 1 0 -1.476523 0.028661 -1.039207 11 6 0 0.276636 -1.491644 0.677811 12 6 0 0.276636 -1.491644 -0.677811 13 1 0 1.182331 -1.249105 1.251087 14 1 0 -0.528111 -1.974541 1.250670 15 1 0 -0.528111 -1.974541 -1.250670 16 1 0 1.182331 -1.249105 -1.251087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3090819 3.7846490 2.4107792 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9085120106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\diels_alder_frozen_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000097 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 18 J= 14 Cut=1.00D-07 Err=3.43D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.106629723538 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.009919848 0.018305589 0.007489864 2 6 -0.000012801 0.000075758 -0.000420262 3 1 0.000005579 -0.000015582 -0.000016764 4 1 -0.000117331 -0.000050369 -0.000021423 5 1 -0.000007939 0.000000635 0.000004337 6 6 -0.000012801 0.000075758 0.000420262 7 6 -0.009919848 0.018305589 -0.007489864 8 1 -0.000007939 0.000000635 -0.000004337 9 1 0.000005579 -0.000015582 0.000016764 10 1 -0.000117331 -0.000050369 0.000021423 11 6 0.010045323 -0.018382410 -0.007879838 12 6 0.010045323 -0.018382410 0.007879838 13 1 0.000026321 0.000018152 -0.000022671 14 1 -0.000019303 0.000048227 0.000043948 15 1 -0.000019303 0.000048227 -0.000043948 16 1 0.000026321 0.000018152 0.000022671 ------------------------------------------------------------------- Cartesian Forces: Max 0.018382410 RMS 0.006424937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010794022 RMS 0.002158346 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.22D-05 DEPred=-1.41D-05 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 1.4844D+00 9.4830D-02 Trust test= 8.64D-01 RLast= 3.16D-02 DXMaxT set to 8.83D-01 ITU= 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00486 0.01011 0.01141 0.01174 0.01381 Eigenvalues --- 0.01563 0.01742 0.01859 0.02046 0.02104 Eigenvalues --- 0.02236 0.02370 0.02781 0.02853 0.03646 Eigenvalues --- 0.04938 0.05465 0.05724 0.06658 0.06809 Eigenvalues --- 0.08021 0.08409 0.11362 0.12444 0.13579 Eigenvalues --- 0.14999 0.24225 0.25703 0.28082 0.30318 Eigenvalues --- 0.35341 0.35914 0.35969 0.36267 0.36622 Eigenvalues --- 0.36658 0.50511 0.61219 0.74879 0.81040 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.58657136D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89482 0.09778 0.00740 Iteration 1 RMS(Cart)= 0.00061281 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000145 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000083 ClnCor: largest displacement from symmetrization is 6.21D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56502 0.00066 -0.00001 0.00020 0.00019 2.56520 R2 2.07611 -0.00001 -0.00001 -0.00002 -0.00004 2.07607 R3 2.07809 0.00072 0.00027 -0.00002 0.00025 2.07834 R4 4.17629 0.01079 0.00000 0.00000 0.00000 4.17630 R5 4.53372 0.00540 -0.00026 0.00070 0.00044 4.53416 R6 2.08314 0.00000 -0.00002 0.00000 -0.00002 2.08313 R7 2.69281 0.00076 0.00016 -0.00084 -0.00068 2.69213 R8 4.43804 0.00458 0.00077 -0.00023 0.00053 4.43857 R9 2.56502 0.00066 -0.00001 0.00020 0.00019 2.56520 R10 2.08314 0.00000 -0.00002 0.00000 -0.00002 2.08313 R11 2.07611 -0.00001 -0.00001 -0.00002 -0.00004 2.07607 R12 2.07809 0.00072 0.00027 -0.00002 0.00025 2.07834 R13 4.17629 0.01079 0.00000 0.00000 0.00000 4.17630 R14 4.53372 0.00540 -0.00026 0.00070 0.00044 4.53416 R15 4.43804 0.00458 0.00077 -0.00023 0.00053 4.43857 R16 2.56175 -0.00158 -0.00016 -0.00037 -0.00053 2.56122 R17 2.07677 -0.00006 0.00000 0.00008 0.00008 2.07685 R18 2.07782 0.00001 0.00000 0.00002 0.00003 2.07784 R19 2.07782 0.00001 0.00000 0.00002 0.00003 2.07784 R20 2.07677 -0.00006 0.00000 0.00008 0.00008 2.07685 A1 2.11198 0.00029 0.00026 -0.00024 0.00001 2.11199 A2 2.13985 -0.00032 -0.00052 0.00047 -0.00005 2.13980 A3 1.52989 0.00177 0.00033 0.00029 0.00062 1.53051 A4 2.00264 0.00029 0.00014 -0.00019 -0.00004 2.00260 A5 1.49288 0.00059 -0.00022 -0.00041 -0.00063 1.49225 A6 1.91527 -0.00340 0.00041 -0.00014 0.00027 1.91554 A7 2.09959 -0.00031 0.00011 -0.00009 0.00002 2.09961 A8 2.13000 0.00062 -0.00007 -0.00035 -0.00042 2.12958 A9 2.04094 -0.00030 -0.00010 0.00044 0.00034 2.04129 A10 1.20642 0.00322 -0.00034 0.00010 -0.00024 1.20618 A11 2.13000 0.00062 -0.00007 -0.00035 -0.00042 2.12958 A12 2.04094 -0.00030 -0.00010 0.00044 0.00034 2.04129 A13 2.09959 -0.00031 0.00011 -0.00009 0.00002 2.09961 A14 2.11198 0.00029 0.00026 -0.00024 0.00001 2.11199 A15 2.13985 -0.00032 -0.00052 0.00047 -0.00005 2.13980 A16 1.52989 0.00177 0.00033 0.00029 0.00062 1.53051 A17 2.00264 0.00029 0.00014 -0.00019 -0.00004 2.00260 A18 1.49288 0.00059 -0.00022 -0.00041 -0.00063 1.49225 A19 1.91527 -0.00340 0.00041 -0.00014 0.00027 1.91554 A20 1.20642 0.00322 -0.00034 0.00010 -0.00024 1.20618 A21 1.72529 0.00034 -0.00017 -0.00010 -0.00027 1.72502 A22 1.97367 -0.00273 -0.00009 0.00039 0.00030 1.97397 A23 1.22151 0.00084 -0.00012 -0.00048 -0.00060 1.22091 A24 2.11957 0.00052 0.00004 -0.00057 -0.00053 2.11904 A25 2.11882 0.00028 0.00037 0.00044 0.00082 2.11964 A26 2.01343 -0.00037 -0.00029 0.00025 -0.00004 2.01339 A27 1.72529 0.00034 -0.00017 -0.00010 -0.00027 1.72502 A28 1.22151 0.00084 -0.00012 -0.00048 -0.00060 1.22091 A29 1.97367 -0.00273 -0.00009 0.00039 0.00030 1.97397 A30 2.11882 0.00028 0.00037 0.00044 0.00082 2.11964 A31 2.11957 0.00052 0.00004 -0.00057 -0.00053 2.11904 A32 2.01343 -0.00037 -0.00029 0.00025 -0.00004 2.01339 A33 1.16543 0.00290 0.00011 -0.00030 -0.00019 1.16523 A34 1.16543 0.00290 0.00011 -0.00030 -0.00019 1.16523 D1 -0.00397 0.00016 0.00011 -0.00049 -0.00039 -0.00435 D2 2.96210 0.00022 -0.00028 -0.00046 -0.00074 2.96136 D3 2.86894 0.00141 -0.00041 -0.00035 -0.00077 2.86818 D4 -0.44817 0.00147 -0.00080 -0.00032 -0.00112 -0.44930 D5 -1.45901 -0.00157 0.00019 -0.00022 -0.00003 -1.45904 D6 1.50705 -0.00152 -0.00020 -0.00019 -0.00038 1.50667 D7 1.64673 -0.00024 0.00065 0.00063 0.00128 1.64801 D8 -1.74809 0.00095 0.00018 0.00075 0.00093 -1.74716 D9 -0.10293 0.00009 0.00018 0.00013 0.00031 -0.10262 D10 -1.93793 0.00034 -0.00005 -0.00088 -0.00092 -1.93886 D11 2.22720 0.00031 -0.00029 -0.00064 -0.00093 2.22628 D12 0.22516 0.00005 -0.00040 -0.00028 -0.00068 0.22448 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.97165 -0.00005 0.00036 0.00002 0.00037 -2.97128 D15 2.97165 0.00005 -0.00036 -0.00002 -0.00037 2.97128 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.03405 0.00076 -0.00035 0.00033 -0.00002 -2.03407 D18 0.23158 0.00011 -0.00046 -0.00023 -0.00069 0.23088 D19 2.14960 0.00061 -0.00080 -0.00020 -0.00100 2.14860 D20 -2.96210 -0.00022 0.00028 0.00046 0.00074 -2.96136 D21 0.44817 -0.00147 0.00080 0.00032 0.00112 0.44930 D22 -1.50705 0.00152 0.00020 0.00019 0.00038 -1.50667 D23 0.00397 -0.00016 -0.00011 0.00049 0.00039 0.00435 D24 -2.86894 -0.00141 0.00041 0.00035 0.00077 -2.86818 D25 1.45901 0.00157 -0.00019 0.00022 0.00003 1.45904 D26 -1.64673 0.00024 -0.00065 -0.00063 -0.00128 -1.64801 D27 1.74809 -0.00095 -0.00018 -0.00075 -0.00093 1.74716 D28 0.10293 -0.00009 -0.00018 -0.00013 -0.00031 0.10262 D29 1.93793 -0.00034 0.00005 0.00088 0.00092 1.93886 D30 -2.22720 -0.00031 0.00029 0.00064 0.00093 -2.22628 D31 -0.22516 -0.00005 0.00040 0.00028 0.00068 -0.22448 D32 2.03405 -0.00076 0.00035 -0.00033 0.00002 2.03407 D33 -2.14960 -0.00061 0.00080 0.00020 0.00100 -2.14860 D34 -0.23158 -0.00011 0.00046 0.00023 0.00069 -0.23088 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.25485 -0.00117 0.00025 0.00064 0.00089 -1.25396 D37 2.16555 -0.00300 -0.00024 0.00008 -0.00016 2.16540 D38 -2.16555 0.00300 0.00024 -0.00008 0.00016 -2.16540 D39 2.86278 0.00183 0.00049 0.00056 0.00104 2.86383 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.25485 0.00117 -0.00025 -0.00064 -0.00089 1.25396 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.86278 -0.00183 -0.00049 -0.00056 -0.00104 -2.86383 D44 -0.10717 0.00004 0.00021 0.00010 0.00031 -0.10685 D45 1.93785 -0.00154 -0.00007 -0.00015 -0.00022 1.93763 D46 -1.46672 0.00027 0.00048 0.00042 0.00090 -1.46582 D47 0.10717 -0.00004 -0.00021 -0.00010 -0.00031 0.10685 D48 -1.93785 0.00154 0.00007 0.00015 0.00022 -1.93763 D49 1.46672 -0.00027 -0.00048 -0.00042 -0.00090 1.46582 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000066 0.000300 YES Maximum Displacement 0.001714 0.001800 YES RMS Displacement 0.000613 0.001200 YES Predicted change in Energy=-9.282352D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581770 0.311220 1.431963 2 6 0 0.132777 1.213539 0.712306 3 1 0 -0.442467 0.215239 2.517469 4 1 0 -1.483850 -0.179706 1.038486 5 1 0 0.864504 1.869298 1.212024 6 6 0 0.132777 1.213539 -0.712306 7 6 0 -0.581770 0.311220 -1.431963 8 1 0 0.864504 1.869298 -1.212024 9 1 0 -0.442467 0.215239 -2.517469 10 1 0 -1.483850 -0.179706 -1.038486 11 6 0 0.418352 -1.509468 0.677671 12 6 0 0.418352 -1.509468 -0.677671 13 1 0 1.294146 -1.173706 1.250470 14 1 0 -0.331889 -2.072573 1.251304 15 1 0 -0.331889 -2.072573 -1.251304 16 1 0 1.294146 -1.173706 -1.250470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357447 0.000000 3 H 1.098608 2.141524 0.000000 4 H 1.099810 2.158937 1.851446 0.000000 5 H 2.137215 1.102344 2.479570 3.121425 0.000000 6 C 2.433649 1.424611 3.429133 2.760414 2.160668 7 C 2.863927 2.433649 3.953054 2.675421 3.392636 8 H 3.392636 2.160668 4.284063 3.844213 2.424048 9 H 3.953054 3.429133 5.034938 3.726295 4.284063 10 H 2.675421 2.760414 3.726295 2.076971 3.844213 11 C 2.210001 2.738160 2.664672 2.348792 3.449731 12 C 2.960693 3.070563 3.731560 2.886491 3.896929 13 H 2.399376 2.708752 2.559351 2.958079 3.073425 14 H 2.403653 3.362286 2.617152 2.226039 4.119617 15 H 3.597893 3.856191 4.410211 3.186392 4.799759 16 H 3.594373 3.301546 4.375198 3.734249 3.938063 6 7 8 9 10 6 C 0.000000 7 C 1.357447 0.000000 8 H 1.102344 2.137215 0.000000 9 H 2.141524 1.098608 2.479570 0.000000 10 H 2.158937 1.099810 3.121425 1.851446 0.000000 11 C 3.070563 2.960693 3.896929 3.731560 2.886491 12 C 2.738160 2.210001 3.449731 2.664672 2.348792 13 H 3.301546 3.594373 3.938063 4.375198 3.734249 14 H 3.856191 3.597893 4.799759 4.410211 3.186392 15 H 3.362286 2.403653 4.119617 2.617152 2.226039 16 H 2.708752 2.399376 3.073425 2.559351 2.958079 11 12 13 14 15 11 C 0.000000 12 C 1.355342 0.000000 13 H 1.099023 2.144174 0.000000 14 H 1.099547 2.144969 1.857944 0.000000 15 H 2.144969 1.099547 3.116220 2.502608 0.000000 16 H 2.144174 1.099023 2.500940 3.116220 1.857944 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528213 0.422956 1.431963 2 6 0 0.276550 1.245824 0.712306 3 1 0 -0.399681 0.312969 2.517469 4 1 0 -1.476578 0.028797 1.038486 5 1 0 1.072683 1.821685 1.212024 6 6 0 0.276550 1.245824 -0.712306 7 6 0 -0.528213 0.422956 -1.431963 8 1 0 1.072683 1.821685 -1.212024 9 1 0 -0.399681 0.312969 -2.517469 10 1 0 -1.476578 0.028797 -1.038486 11 6 0 0.276550 -1.492117 0.677671 12 6 0 0.276550 -1.492117 -0.677671 13 1 0 1.182589 -1.249533 1.250470 14 1 0 -0.528332 -1.973898 1.251304 15 1 0 -0.528332 -1.973898 -1.251304 16 1 0 1.182589 -1.249533 -1.250470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3116096 3.7828979 2.4107110 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9108068171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "H:\Computational\Diels Alder\diels_alder_frozen_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000010 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 18 J= 9 Cut=1.00D-07 Err=6.32D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.106628699397 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.009954878 0.018324343 0.007516392 2 6 -0.000037953 -0.000013880 -0.000067274 3 1 -0.000005205 0.000002640 -0.000001078 4 1 -0.000033877 -0.000020615 0.000007810 5 1 -0.000004491 0.000002698 0.000008054 6 6 -0.000037953 -0.000013880 0.000067274 7 6 -0.009954878 0.018324343 -0.007516392 8 1 -0.000004491 0.000002698 -0.000008054 9 1 -0.000005205 0.000002640 0.000001078 10 1 -0.000033877 -0.000020615 -0.000007810 11 6 0.010014619 -0.018294165 -0.007510978 12 6 0.010014619 -0.018294165 0.007510978 13 1 0.000017573 -0.000006185 0.000008196 14 1 0.000004212 0.000005164 -0.000000637 15 1 0.000004212 0.000005164 0.000000637 16 1 0.000017573 -0.000006185 -0.000008196 ------------------------------------------------------------------- Cartesian Forces: Max 0.018324343 RMS 0.006399120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010787363 RMS 0.002155938 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.02D-06 DEPred=-9.28D-07 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-03 DXNew= 1.4844D+00 1.6771D-02 Trust test= 1.10D+00 RLast= 5.59D-03 DXMaxT set to 8.83D-01 ITU= 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00486 0.01011 0.01149 0.01174 0.01381 Eigenvalues --- 0.01590 0.01708 0.01915 0.02046 0.02104 Eigenvalues --- 0.02237 0.02416 0.02781 0.02854 0.03646 Eigenvalues --- 0.04485 0.05465 0.05738 0.06497 0.06809 Eigenvalues --- 0.08020 0.08256 0.11206 0.12442 0.13361 Eigenvalues --- 0.14998 0.24224 0.25710 0.28081 0.29528 Eigenvalues --- 0.35153 0.35969 0.36027 0.36267 0.36658 Eigenvalues --- 0.36671 0.48363 0.66020 0.74873 0.78361 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.51892229D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16247 -0.15381 -0.00859 -0.00006 Iteration 1 RMS(Cart)= 0.00025623 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000107 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000114 ClnCor: largest displacement from symmetrization is 2.07D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56520 0.00062 0.00003 -0.00007 -0.00004 2.56516 R2 2.07607 0.00000 -0.00001 0.00001 0.00000 2.07607 R3 2.07834 0.00064 0.00002 0.00011 0.00013 2.07847 R4 4.17630 0.01079 0.00000 0.00000 0.00000 4.17630 R5 4.53416 0.00539 0.00010 -0.00007 0.00003 4.53419 R6 2.08313 0.00000 0.00000 0.00003 0.00002 2.08315 R7 2.69213 0.00116 -0.00013 -0.00009 -0.00022 2.69190 R8 4.43857 0.00458 0.00004 -0.00029 -0.00026 4.43832 R9 2.56520 0.00062 0.00003 -0.00007 -0.00004 2.56516 R10 2.08313 0.00000 0.00000 0.00003 0.00002 2.08315 R11 2.07607 0.00000 -0.00001 0.00001 0.00000 2.07607 R12 2.07834 0.00064 0.00002 0.00011 0.00013 2.07847 R13 4.17630 0.01079 0.00000 0.00000 0.00000 4.17630 R14 4.53416 0.00539 0.00010 -0.00007 0.00003 4.53419 R15 4.43857 0.00458 0.00004 -0.00029 -0.00026 4.43832 R16 2.56122 -0.00120 -0.00007 0.00015 0.00008 2.56130 R17 2.07685 -0.00006 0.00001 0.00004 0.00006 2.07691 R18 2.07784 -0.00001 0.00000 -0.00003 -0.00002 2.07782 R19 2.07784 -0.00001 0.00000 -0.00003 -0.00002 2.07782 R20 2.07685 -0.00006 0.00001 0.00004 0.00006 2.07691 A1 2.11199 0.00032 -0.00002 0.00003 0.00001 2.11200 A2 2.13980 -0.00035 0.00004 0.00005 0.00009 2.13989 A3 1.53051 0.00174 0.00007 0.00041 0.00048 1.53099 A4 2.00260 0.00030 -0.00002 -0.00016 -0.00018 2.00242 A5 1.49225 0.00060 -0.00009 0.00006 -0.00004 1.49221 A6 1.91554 -0.00339 0.00002 -0.00018 -0.00016 1.91538 A7 2.09961 -0.00033 0.00000 -0.00010 -0.00010 2.09951 A8 2.12958 0.00066 -0.00007 0.00005 -0.00002 2.12956 A9 2.04129 -0.00031 0.00007 0.00005 0.00012 2.04141 A10 1.20618 0.00323 -0.00002 0.00012 0.00010 1.20628 A11 2.12958 0.00066 -0.00007 0.00005 -0.00002 2.12956 A12 2.04129 -0.00031 0.00007 0.00005 0.00012 2.04141 A13 2.09961 -0.00033 0.00000 -0.00010 -0.00010 2.09951 A14 2.11199 0.00032 -0.00002 0.00003 0.00001 2.11200 A15 2.13980 -0.00035 0.00004 0.00005 0.00009 2.13989 A16 1.53051 0.00174 0.00007 0.00041 0.00048 1.53099 A17 2.00260 0.00030 -0.00002 -0.00016 -0.00018 2.00242 A18 1.49225 0.00060 -0.00009 0.00006 -0.00004 1.49221 A19 1.91554 -0.00339 0.00002 -0.00018 -0.00016 1.91538 A20 1.20618 0.00323 -0.00002 0.00012 0.00010 1.20628 A21 1.72502 0.00037 -0.00004 0.00008 0.00004 1.72507 A22 1.97397 -0.00275 0.00006 -0.00003 0.00003 1.97401 A23 1.22091 0.00085 -0.00009 0.00002 -0.00007 1.22085 A24 2.11904 0.00053 -0.00007 0.00001 -0.00006 2.11898 A25 2.11964 0.00025 0.00010 -0.00002 0.00007 2.11971 A26 2.01339 -0.00035 0.00001 -0.00001 0.00000 2.01338 A27 1.72502 0.00037 -0.00004 0.00008 0.00004 1.72507 A28 1.22091 0.00085 -0.00009 0.00002 -0.00007 1.22085 A29 1.97397 -0.00275 0.00006 -0.00003 0.00003 1.97401 A30 2.11964 0.00025 0.00010 -0.00002 0.00007 2.11971 A31 2.11904 0.00053 -0.00007 0.00001 -0.00006 2.11898 A32 2.01339 -0.00035 0.00001 -0.00001 0.00000 2.01338 A33 1.16523 0.00290 -0.00004 0.00003 -0.00002 1.16522 A34 1.16523 0.00290 -0.00004 0.00003 -0.00002 1.16522 D1 -0.00435 0.00015 -0.00007 0.00000 -0.00008 -0.00443 D2 2.96136 0.00022 -0.00009 0.00008 -0.00002 2.96134 D3 2.86818 0.00142 -0.00009 -0.00038 -0.00047 2.86771 D4 -0.44930 0.00149 -0.00011 -0.00030 -0.00041 -0.44971 D5 -1.45904 -0.00158 -0.00001 -0.00032 -0.00032 -1.45937 D6 1.50667 -0.00151 -0.00003 -0.00023 -0.00027 1.50640 D7 1.64801 -0.00029 0.00016 0.00030 0.00045 1.64846 D8 -1.74716 0.00092 0.00014 -0.00004 0.00010 -1.74705 D9 -0.10262 0.00008 0.00003 -0.00012 -0.00009 -0.10271 D10 -1.93886 0.00039 -0.00014 0.00007 -0.00007 -1.93893 D11 2.22628 0.00033 -0.00012 0.00010 -0.00002 2.22625 D12 0.22448 0.00006 -0.00007 0.00026 0.00019 0.22467 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.97128 -0.00006 0.00003 -0.00006 -0.00004 -2.97132 D15 2.97128 0.00006 -0.00003 0.00006 0.00004 2.97132 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.03407 0.00075 0.00002 0.00023 0.00025 -2.03382 D18 0.23088 0.00011 -0.00006 0.00028 0.00022 0.23110 D19 2.14860 0.00064 -0.00010 0.00028 0.00018 2.14878 D20 -2.96136 -0.00022 0.00009 -0.00008 0.00002 -2.96134 D21 0.44930 -0.00149 0.00011 0.00030 0.00041 0.44971 D22 -1.50667 0.00151 0.00003 0.00023 0.00027 -1.50640 D23 0.00435 -0.00015 0.00007 0.00000 0.00008 0.00443 D24 -2.86818 -0.00142 0.00009 0.00038 0.00047 -2.86771 D25 1.45904 0.00158 0.00001 0.00032 0.00032 1.45937 D26 -1.64801 0.00029 -0.00016 -0.00030 -0.00045 -1.64846 D27 1.74716 -0.00092 -0.00014 0.00004 -0.00010 1.74705 D28 0.10262 -0.00008 -0.00003 0.00012 0.00009 0.10271 D29 1.93886 -0.00039 0.00014 -0.00007 0.00007 1.93893 D30 -2.22628 -0.00033 0.00012 -0.00010 0.00002 -2.22625 D31 -0.22448 -0.00006 0.00007 -0.00026 -0.00019 -0.22467 D32 2.03407 -0.00075 -0.00002 -0.00023 -0.00025 2.03382 D33 -2.14860 -0.00064 0.00010 -0.00028 -0.00018 -2.14878 D34 -0.23088 -0.00011 0.00006 -0.00028 -0.00022 -0.23110 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.25396 -0.00121 0.00013 -0.00008 0.00006 -1.25391 D37 2.16540 -0.00300 0.00000 0.00004 0.00004 2.16544 D38 -2.16540 0.00300 0.00000 -0.00004 -0.00004 -2.16544 D39 2.86383 0.00180 0.00013 -0.00011 0.00001 2.86384 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.25396 0.00121 -0.00013 0.00008 -0.00006 1.25391 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.86383 -0.00180 -0.00013 0.00011 -0.00001 -2.86384 D44 -0.10685 0.00004 0.00003 -0.00014 -0.00011 -0.10696 D45 1.93763 -0.00151 -0.00003 -0.00004 -0.00007 1.93756 D46 -1.46582 0.00026 0.00011 -0.00015 -0.00005 -1.46587 D47 0.10685 -0.00004 -0.00003 0.00014 0.00011 0.10696 D48 -1.93763 0.00151 0.00003 0.00004 0.00007 -1.93756 D49 1.46582 -0.00026 -0.00011 0.00015 0.00005 1.46587 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000954 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-3.803377D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3574 -DE/DX = 0.0006 ! ! R2 R(1,3) 1.0986 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0998 -DE/DX = 0.0006 ! ! R4 R(1,11) 2.21 -DE/DX = 0.0108 ! ! R5 R(1,13) 2.3994 -DE/DX = 0.0054 ! ! R6 R(2,5) 1.1023 -DE/DX = 0.0 ! ! R7 R(2,6) 1.4246 -DE/DX = 0.0012 ! ! R8 R(4,11) 2.3488 -DE/DX = 0.0046 ! ! R9 R(6,7) 1.3574 -DE/DX = 0.0006 ! ! R10 R(6,8) 1.1023 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0986 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0998 -DE/DX = 0.0006 ! ! R13 R(7,12) 2.21 -DE/DX = 0.0108 ! ! R14 R(7,16) 2.3994 -DE/DX = 0.0054 ! ! R15 R(10,12) 2.3488 -DE/DX = 0.0046 ! ! R16 R(11,12) 1.3553 -DE/DX = -0.0012 ! ! R17 R(11,13) 1.099 -DE/DX = -0.0001 ! ! R18 R(11,14) 1.0995 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0995 -DE/DX = 0.0 ! ! R20 R(12,16) 1.099 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 121.0081 -DE/DX = 0.0003 ! ! A2 A(2,1,4) 122.6014 -DE/DX = -0.0004 ! ! A3 A(2,1,13) 87.692 -DE/DX = 0.0017 ! ! A4 A(3,1,4) 114.7404 -DE/DX = 0.0003 ! ! A5 A(3,1,13) 85.4996 -DE/DX = 0.0006 ! ! A6 A(4,1,13) 109.7525 -DE/DX = -0.0034 ! ! A7 A(1,2,5) 120.2986 -DE/DX = -0.0003 ! ! A8 A(1,2,6) 122.0159 -DE/DX = 0.0007 ! ! A9 A(5,2,6) 116.9571 -DE/DX = -0.0003 ! ! A10 A(1,4,11) 69.1091 -DE/DX = 0.0032 ! ! A11 A(2,6,7) 122.0159 -DE/DX = 0.0007 ! ! A12 A(2,6,8) 116.9571 -DE/DX = -0.0003 ! ! A13 A(7,6,8) 120.2986 -DE/DX = -0.0003 ! ! A14 A(6,7,9) 121.0081 -DE/DX = 0.0003 ! ! A15 A(6,7,10) 122.6014 -DE/DX = -0.0004 ! ! A16 A(6,7,16) 87.692 -DE/DX = 0.0017 ! ! A17 A(9,7,10) 114.7404 -DE/DX = 0.0003 ! ! A18 A(9,7,16) 85.4996 -DE/DX = 0.0006 ! ! A19 A(10,7,16) 109.7525 -DE/DX = -0.0034 ! ! A20 A(7,10,12) 69.1091 -DE/DX = 0.0032 ! ! A21 A(4,11,12) 98.8366 -DE/DX = 0.0004 ! ! A22 A(4,11,13) 113.1002 -DE/DX = -0.0028 ! ! A23 A(4,11,14) 69.9531 -DE/DX = 0.0009 ! ! A24 A(12,11,13) 121.4121 -DE/DX = 0.0005 ! ! A25 A(12,11,14) 121.4463 -DE/DX = 0.0002 ! ! A26 A(13,11,14) 115.3587 -DE/DX = -0.0004 ! ! A27 A(10,12,11) 98.8366 -DE/DX = 0.0004 ! ! A28 A(10,12,15) 69.9531 -DE/DX = 0.0009 ! ! A29 A(10,12,16) 113.1002 -DE/DX = -0.0028 ! ! A30 A(11,12,15) 121.4463 -DE/DX = 0.0002 ! ! A31 A(11,12,16) 121.4121 -DE/DX = 0.0005 ! ! A32 A(15,12,16) 115.3587 -DE/DX = -0.0004 ! ! A33 A(1,13,11) 66.763 -DE/DX = 0.0029 ! ! A34 A(7,16,12) 66.763 -DE/DX = 0.0029 ! ! D1 D(3,1,2,5) -0.2495 -DE/DX = 0.0002 ! ! D2 D(3,1,2,6) 169.6733 -DE/DX = 0.0002 ! ! D3 D(4,1,2,5) 164.3345 -DE/DX = 0.0014 ! ! D4 D(4,1,2,6) -25.7427 -DE/DX = 0.0015 ! ! D5 D(13,1,2,5) -83.5969 -DE/DX = -0.0016 ! ! D6 D(13,1,2,6) 86.3258 -DE/DX = -0.0015 ! ! D7 D(2,1,4,11) 94.424 -DE/DX = -0.0003 ! ! D8 D(3,1,4,11) -100.1046 -DE/DX = 0.0009 ! ! D9 D(13,1,4,11) -5.8798 -DE/DX = 0.0001 ! ! D10 D(2,1,13,11) -111.0882 -DE/DX = 0.0004 ! ! D11 D(3,1,13,11) 127.5564 -DE/DX = 0.0003 ! ! D12 D(4,1,13,11) 12.8617 -DE/DX = 0.0001 ! ! D13 D(1,2,6,7) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,6,8) -170.2418 -DE/DX = -0.0001 ! ! D15 D(5,2,6,7) 170.2418 -DE/DX = 0.0001 ! ! D16 D(5,2,6,8) 0.0 -DE/DX = 0.0 ! ! D17 D(1,4,11,12) -116.5437 -DE/DX = 0.0008 ! ! D18 D(1,4,11,13) 13.2286 -DE/DX = 0.0001 ! ! D19 D(1,4,11,14) 123.1057 -DE/DX = 0.0006 ! ! D20 D(2,6,7,9) -169.6733 -DE/DX = -0.0002 ! ! D21 D(2,6,7,10) 25.7427 -DE/DX = -0.0015 ! ! D22 D(2,6,7,16) -86.3258 -DE/DX = 0.0015 ! ! D23 D(8,6,7,9) 0.2495 -DE/DX = -0.0002 ! ! D24 D(8,6,7,10) -164.3345 -DE/DX = -0.0014 ! ! D25 D(8,6,7,16) 83.5969 -DE/DX = 0.0016 ! ! D26 D(6,7,10,12) -94.424 -DE/DX = 0.0003 ! ! D27 D(9,7,10,12) 100.1046 -DE/DX = -0.0009 ! ! D28 D(16,7,10,12) 5.8798 -DE/DX = -0.0001 ! ! D29 D(6,7,16,12) 111.0882 -DE/DX = -0.0004 ! ! D30 D(9,7,16,12) -127.5564 -DE/DX = -0.0003 ! ! D31 D(10,7,16,12) -12.8617 -DE/DX = -0.0001 ! ! D32 D(7,10,12,11) 116.5437 -DE/DX = -0.0008 ! ! D33 D(7,10,12,15) -123.1057 -DE/DX = -0.0006 ! ! D34 D(7,10,12,16) -13.2286 -DE/DX = -0.0001 ! ! D35 D(4,11,12,10) 0.0 -DE/DX = 0.0 ! ! D36 D(4,11,12,15) -71.8467 -DE/DX = -0.0012 ! ! D37 D(4,11,12,16) 124.0681 -DE/DX = -0.003 ! ! D38 D(13,11,12,10) -124.0681 -DE/DX = 0.003 ! ! D39 D(13,11,12,15) 164.0852 -DE/DX = 0.0018 ! ! D40 D(13,11,12,16) 0.0 -DE/DX = 0.0 ! ! D41 D(14,11,12,10) 71.8467 -DE/DX = 0.0012 ! ! D42 D(14,11,12,15) 0.0 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) -164.0852 -DE/DX = -0.0018 ! ! D44 D(4,11,13,1) -6.1222 -DE/DX = 0.0 ! ! D45 D(12,11,13,1) 111.0182 -DE/DX = -0.0015 ! ! D46 D(14,11,13,1) -83.9853 -DE/DX = 0.0003 ! ! D47 D(10,12,16,7) 6.1222 -DE/DX = 0.0 ! ! D48 D(11,12,16,7) -111.0182 -DE/DX = 0.0015 ! ! D49 D(15,12,16,7) 83.9853 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581770 0.311220 1.431963 2 6 0 0.132777 1.213539 0.712306 3 1 0 -0.442467 0.215239 2.517469 4 1 0 -1.483850 -0.179706 1.038486 5 1 0 0.864504 1.869298 1.212024 6 6 0 0.132777 1.213539 -0.712306 7 6 0 -0.581770 0.311220 -1.431963 8 1 0 0.864504 1.869298 -1.212024 9 1 0 -0.442467 0.215239 -2.517469 10 1 0 -1.483850 -0.179706 -1.038486 11 6 0 0.418352 -1.509468 0.677671 12 6 0 0.418352 -1.509468 -0.677671 13 1 0 1.294146 -1.173706 1.250470 14 1 0 -0.331889 -2.072573 1.251304 15 1 0 -0.331889 -2.072573 -1.251304 16 1 0 1.294146 -1.173706 -1.250470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357447 0.000000 3 H 1.098608 2.141524 0.000000 4 H 1.099810 2.158937 1.851446 0.000000 5 H 2.137215 1.102344 2.479570 3.121425 0.000000 6 C 2.433649 1.424611 3.429133 2.760414 2.160668 7 C 2.863927 2.433649 3.953054 2.675421 3.392636 8 H 3.392636 2.160668 4.284063 3.844213 2.424048 9 H 3.953054 3.429133 5.034938 3.726295 4.284063 10 H 2.675421 2.760414 3.726295 2.076971 3.844213 11 C 2.210001 2.738160 2.664672 2.348792 3.449731 12 C 2.960693 3.070563 3.731560 2.886491 3.896929 13 H 2.399376 2.708752 2.559351 2.958079 3.073425 14 H 2.403653 3.362286 2.617152 2.226039 4.119617 15 H 3.597893 3.856191 4.410211 3.186392 4.799759 16 H 3.594373 3.301546 4.375198 3.734249 3.938063 6 7 8 9 10 6 C 0.000000 7 C 1.357447 0.000000 8 H 1.102344 2.137215 0.000000 9 H 2.141524 1.098608 2.479570 0.000000 10 H 2.158937 1.099810 3.121425 1.851446 0.000000 11 C 3.070563 2.960693 3.896929 3.731560 2.886491 12 C 2.738160 2.210001 3.449731 2.664672 2.348792 13 H 3.301546 3.594373 3.938063 4.375198 3.734249 14 H 3.856191 3.597893 4.799759 4.410211 3.186392 15 H 3.362286 2.403653 4.119617 2.617152 2.226039 16 H 2.708752 2.399376 3.073425 2.559351 2.958079 11 12 13 14 15 11 C 0.000000 12 C 1.355342 0.000000 13 H 1.099023 2.144174 0.000000 14 H 1.099547 2.144969 1.857944 0.000000 15 H 2.144969 1.099547 3.116220 2.502608 0.000000 16 H 2.144174 1.099023 2.500940 3.116220 1.857944 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528213 0.422956 1.431963 2 6 0 0.276550 1.245824 0.712306 3 1 0 -0.399681 0.312969 2.517469 4 1 0 -1.476578 0.028797 1.038486 5 1 0 1.072683 1.821685 1.212024 6 6 0 0.276550 1.245824 -0.712306 7 6 0 -0.528213 0.422956 -1.431963 8 1 0 1.072683 1.821685 -1.212024 9 1 0 -0.399681 0.312969 -2.517469 10 1 0 -1.476578 0.028797 -1.038486 11 6 0 0.276550 -1.492117 0.677671 12 6 0 0.276550 -1.492117 -0.677671 13 1 0 1.182589 -1.249533 1.250470 14 1 0 -0.528332 -1.973898 1.251304 15 1 0 -0.528332 -1.973898 -1.251304 16 1 0 1.182589 -1.249533 -1.250470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3116096 3.7828979 2.4107110 ********************************************************************** 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") Virtual (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 -- -1.36445 -1.17978 -1.11649 -0.88796 -0.80687 Alpha occ. eigenvalues -- -0.68778 -0.62047 -0.58465 -0.53784 -0.51348 Alpha occ. eigenvalues -- -0.50322 -0.46131 -0.45501 -0.43829 -0.42434 Alpha occ. eigenvalues -- -0.33384 -0.32783 Alpha virt. eigenvalues -- 0.02096 0.04272 0.10124 0.15045 0.15439 Alpha virt. eigenvalues -- 0.15535 0.16156 0.16752 0.16919 0.18919 Alpha virt. eigenvalues -- 0.19068 0.19154 0.20795 0.20798 0.21408 Alpha virt. eigenvalues -- 0.21623 0.22294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177887 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159268 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.893995 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.886702 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878449 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159268 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.177887 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878449 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.893995 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886702 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.221776 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221776 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.888696 0.000000 0.000000 0.000000 14 H 0.000000 0.893227 0.000000 0.000000 15 H 0.000000 0.000000 0.893227 0.000000 16 H 0.000000 0.000000 0.000000 0.888696 Mulliken charges: 1 1 C -0.177887 2 C -0.159268 3 H 0.106005 4 H 0.113298 5 H 0.121551 6 C -0.159268 7 C -0.177887 8 H 0.121551 9 H 0.106005 10 H 0.113298 11 C -0.221776 12 C -0.221776 13 H 0.111304 14 H 0.106773 15 H 0.106773 16 H 0.111304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041416 2 C -0.037717 6 C -0.037717 7 C 0.041416 11 C -0.003699 12 C -0.003699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1359 Y= -0.3737 Z= 0.0000 Tot= 0.3977 N-N= 1.419108068171D+02 E-N=-2.397229579811D+02 KE=-2.139818049671D+01 Symmetry A' KE=-1.298417770725D+01 Symmetry A" KE=-8.414002789465D+00 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RAM1|ZDO|C6H10|JOH13|08-Dec-2015|0 ||# opt=(calcfc,modredundant) am1 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-0.5817696344,0.3112198585,1.4319634 542|C,0.1327769212,1.2135389168,0.7123057491|H,-0.4424666463,0.2152386 672,2.5174690636|H,-1.4838495841,-0.1797063648,1.0384856212|H,0.864503 6815,1.8692975152,1.2120238092|C,0.1327769212,1.2135389168,-0.71230574 91|C,-0.5817696344,0.3112198585,-1.4319634542|H,0.8645036815,1.8692975 152,-1.2120238092|H,-0.4424666463,0.2152386672,-2.5174690636|H,-1.4838 495841,-0.1797063648,-1.0384856212|C,0.4183515223,-1.5094681322,0.6776 709202|C,0.4183515223,-1.5094681322,-0.6776709202|H,1.2941464259,-1.17 3705673,1.2504702249|H,-0.3318893469,-2.0725730741,1.2513040733|H,-0.3 318893469,-2.0725730741,-1.2513040733|H,1.2941464259,-1.173705673,-1.2 504702249||Version=EM64W-G09RevD.01|State=1-A'|HF=0.1066287|RMSD=2.701 e-009|RMSF=6.399e-003|Dipole=-0.0378488,-0.1518121,0.|PG=CS [X(C6H10)] ||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:27:52 2015.