Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10006333/Gau-2827.inp" -scrdir="/home/scan-user-1/run/10006333/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2828. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 3-Dec-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.945668.cx1b/rwf ---------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq ram1 scrf=check geom=connectivity ---------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,40=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=700000,70=2,71=2,116=1,140=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; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,70=5,71=1,116=1,135=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; 1/5=1,11=1,14=-1,18=20,26=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 -1.29373 0.69738 -0.29059 H -1.82914 1.20639 -1.0708 C -1.29394 -0.69706 -0.29053 H -1.82955 -1.20598 -1.07066 C -0.42766 1.41253 0.49392 H -0.35653 2.47846 0.38061 H -0.12333 1.04393 1.45209 C -0.42813 -1.4124 0.49404 H -0.12355 -1.04378 1.45212 H -0.35724 -2.47835 0.38082 C 1.52964 -0.68814 -0.23047 H 2.03753 -1.22128 0.55105 H 1.42365 -1.22294 -1.15208 C 1.52984 0.68773 -0.23022 H 2.03775 1.22038 0.55161 H 1.42428 1.22293 -1.15166 Add virtual bond connecting atoms C11 and C8 Dist= 4.18D+00. Add virtual bond connecting atoms H12 and H9 Dist= 4.44D+00. Add virtual bond connecting atoms C14 and C5 Dist= 4.18D+00. Add virtual bond connecting atoms H15 and H7 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.37 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0745 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.37 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0743 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0708 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.2094 calculate D2E/DX2 analytically ! ! R9 R(7,15) 2.3478 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0708 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.2096 calculate D2E/DX2 analytically ! ! R13 R(9,12) 2.3481 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0738 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3759 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0738 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2742 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.9154 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.4711 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.274 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 121.4717 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 118.916 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.9599 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 120.8226 calculate D2E/DX2 analytically ! ! A9 A(1,5,14) 101.6043 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 114.653 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 103.4302 calculate D2E/DX2 analytically ! ! A12 A(7,5,14) 85.9024 calculate D2E/DX2 analytically ! ! A13 A(5,7,15) 83.831 calculate D2E/DX2 analytically ! ! A14 A(3,8,9) 120.8255 calculate D2E/DX2 analytically ! ! A15 A(3,8,10) 119.9632 calculate D2E/DX2 analytically ! ! A16 A(3,8,11) 101.5971 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 114.6523 calculate D2E/DX2 analytically ! ! A18 A(9,8,11) 85.9004 calculate D2E/DX2 analytically ! ! A19 A(10,8,11) 103.4267 calculate D2E/DX2 analytically ! ! A20 A(8,9,12) 83.8243 calculate D2E/DX2 analytically ! ! A21 A(8,11,12) 91.0143 calculate D2E/DX2 analytically ! ! A22 A(8,11,13) 91.7653 calculate D2E/DX2 analytically ! ! A23 A(8,11,14) 109.1383 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 115.1676 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 119.7562 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 119.9743 calculate D2E/DX2 analytically ! ! A27 A(9,12,11) 78.8394 calculate D2E/DX2 analytically ! ! A28 A(5,14,11) 109.1461 calculate D2E/DX2 analytically ! ! A29 A(5,14,15) 91.0144 calculate D2E/DX2 analytically ! ! A30 A(5,14,16) 91.7607 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 119.7533 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 119.9762 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 115.1667 calculate D2E/DX2 analytically ! ! A34 A(7,15,14) 78.848 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0035 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 166.6413 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -166.6438 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 0.001 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 5.315 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 160.0798 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,14) -107.7667 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 171.8721 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -33.3632 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,14) 58.7903 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) 33.3534 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) -171.8678 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,11) -58.7941 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) -160.0852 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) -5.3064 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,11) 107.7674 calculate D2E/DX2 analytically ! ! D17 D(1,5,7,15) 122.3253 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,15) -81.6543 calculate D2E/DX2 analytically ! ! D19 D(14,5,7,15) 21.2503 calculate D2E/DX2 analytically ! ! D20 D(1,5,14,11) -50.5355 calculate D2E/DX2 analytically ! ! D21 D(1,5,14,15) -172.646 calculate D2E/DX2 analytically ! ! D22 D(1,5,14,16) 72.1358 calculate D2E/DX2 analytically ! ! D23 D(6,5,14,11) -175.508 calculate D2E/DX2 analytically ! ! D24 D(6,5,14,15) 62.3814 calculate D2E/DX2 analytically ! ! D25 D(6,5,14,16) -52.8367 calculate D2E/DX2 analytically ! ! D26 D(7,5,14,11) 70.1085 calculate D2E/DX2 analytically ! ! D27 D(7,5,14,15) -52.0021 calculate D2E/DX2 analytically ! ! D28 D(7,5,14,16) -167.2202 calculate D2E/DX2 analytically ! ! D29 D(5,7,15,14) -49.3052 calculate D2E/DX2 analytically ! ! D30 D(3,8,9,12) -122.3215 calculate D2E/DX2 analytically ! ! D31 D(10,8,9,12) 81.6438 calculate D2E/DX2 analytically ! ! D32 D(11,8,9,12) -21.2561 calculate D2E/DX2 analytically ! ! D33 D(3,8,11,12) 172.6757 calculate D2E/DX2 analytically ! ! D34 D(3,8,11,13) -72.1052 calculate D2E/DX2 analytically ! ! D35 D(3,8,11,14) 50.564 calculate D2E/DX2 analytically ! ! D36 D(9,8,11,12) 52.0294 calculate D2E/DX2 analytically ! ! D37 D(9,8,11,13) 167.2485 calculate D2E/DX2 analytically ! ! D38 D(9,8,11,14) -70.0823 calculate D2E/DX2 analytically ! ! D39 D(10,8,11,12) -62.3527 calculate D2E/DX2 analytically ! ! D40 D(10,8,11,13) 52.8664 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,14) 175.5355 calculate D2E/DX2 analytically ! ! D42 D(8,9,12,11) 49.3293 calculate D2E/DX2 analytically ! ! D43 D(8,11,12,9) -21.4371 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,9) -113.8649 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,9) 91.3821 calculate D2E/DX2 analytically ! ! D46 D(8,11,14,5) -0.0156 calculate D2E/DX2 analytically ! ! D47 D(8,11,14,15) 102.696 calculate D2E/DX2 analytically ! ! D48 D(8,11,14,16) -103.7723 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,5) -102.7232 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,15) -0.0116 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,16) 153.52 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,5) 103.7407 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,15) -153.5477 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,16) -0.0161 calculate D2E/DX2 analytically ! ! D55 D(5,14,15,7) 21.4312 calculate D2E/DX2 analytically ! ! D56 D(11,14,15,7) -91.3966 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,7) 113.8539 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293729 0.697380 -0.290593 2 1 0 -1.829140 1.206393 -1.070803 3 6 0 -1.293940 -0.697063 -0.290528 4 1 0 -1.829554 -1.205982 -1.070660 5 6 0 -0.427662 1.412534 0.493922 6 1 0 -0.356527 2.478458 0.380608 7 1 0 -0.123326 1.043931 1.452091 8 6 0 -0.428134 -1.412398 0.494040 9 1 0 -0.123548 -1.043780 1.452118 10 1 0 -0.357236 -2.478350 0.380815 11 6 0 1.529639 -0.688142 -0.230469 12 1 0 2.037533 -1.221276 0.551051 13 1 0 1.423654 -1.222943 -1.152076 14 6 0 1.529844 0.687729 -0.230222 15 1 0 2.037752 1.220384 0.551613 16 1 0 1.424278 1.222928 -1.151657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074470 0.000000 3 C 1.394443 2.125656 0.000000 4 H 2.125653 2.412375 1.074470 0.000000 5 C 1.370030 2.110687 2.411680 3.357059 0.000000 6 H 2.121579 2.427619 3.378328 4.225054 1.074288 7 H 2.127649 3.049785 2.727291 3.786502 1.070783 8 C 2.411652 3.357025 1.369989 2.110657 2.824932 9 H 2.727270 3.786483 2.127638 3.049783 2.654073 10 H 3.378323 4.225048 2.121579 2.427637 3.893165 11 C 3.145583 3.946748 2.824232 3.501179 2.961184 12 H 3.935341 4.845116 3.475884 4.193393 3.607964 13 H 3.437145 4.060659 2.898988 3.254271 3.616963 14 C 2.824235 3.501194 3.145639 3.946902 2.209424 15 H 3.475861 4.193481 3.935222 4.845109 2.473563 16 H 2.899171 3.254465 3.437531 4.061230 2.484665 6 7 8 9 10 6 H 0.000000 7 H 1.805637 0.000000 8 C 3.893168 2.654114 0.000000 9 H 3.688980 2.087711 1.070778 0.000000 10 H 4.956808 3.689012 1.074291 1.805628 0.000000 11 C 3.736093 2.926325 2.209601 2.385499 2.671855 12 H 4.410057 3.257660 2.473720 2.348126 2.710006 13 H 4.383895 3.783325 2.484896 3.034429 2.664089 14 C 2.671745 2.385378 2.961210 2.926106 3.736107 15 H 2.710086 2.347819 3.607693 3.257079 4.409736 16 H 2.663730 3.034242 3.617277 3.783302 4.384258 11 12 13 14 15 11 C 0.000000 12 H 1.073761 0.000000 13 H 1.070796 1.810384 0.000000 14 C 1.375871 2.124249 2.124090 0.000000 15 H 2.124218 2.441660 3.041302 1.073759 0.000000 16 H 2.124118 3.041287 2.445871 1.070806 1.810383 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293729 0.697380 -0.290593 2 1 0 -1.829140 1.206393 -1.070803 3 6 0 -1.293940 -0.697063 -0.290528 4 1 0 -1.829554 -1.205982 -1.070660 5 6 0 -0.427662 1.412534 0.493922 6 1 0 -0.356527 2.478458 0.380608 7 1 0 -0.123326 1.043931 1.452091 8 6 0 -0.428134 -1.412398 0.494040 9 1 0 -0.123548 -1.043780 1.452118 10 1 0 -0.357236 -2.478350 0.380815 11 6 0 1.529639 -0.688142 -0.230469 12 1 0 2.037533 -1.221276 0.551051 13 1 0 1.423654 -1.222943 -1.152076 14 6 0 1.529844 0.687729 -0.230222 15 1 0 2.037752 1.220384 0.551613 16 1 0 1.424278 1.222928 -1.151657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4456191 3.6239988 2.3545055 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 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 141.7611420551 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= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.116933159755 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0054 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.19D-03 Max=3.61D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.10D-04 Max=6.04D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.04D-04 Max=8.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.00D-05 Max=1.64D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.56D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.85D-07 Max=3.93D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.19D-08 Max=1.04D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.55D-08 Max=1.38D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=1.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.37028 -1.19157 -1.11533 -0.90029 -0.81824 Alpha occ. eigenvalues -- -0.69362 -0.62499 -0.58647 -0.53851 -0.51495 Alpha occ. eigenvalues -- -0.50235 -0.46628 -0.45631 -0.44329 -0.43039 Alpha occ. eigenvalues -- -0.33323 -0.32592 Alpha virt. eigenvalues -- 0.01842 0.03347 0.10182 0.15706 0.15950 Alpha virt. eigenvalues -- 0.16256 0.16989 0.17553 0.17760 0.19185 Alpha virt. eigenvalues -- 0.19432 0.19668 0.20757 0.20893 0.20934 Alpha virt. eigenvalues -- 0.21819 0.22317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155901 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.881842 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.155882 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.881843 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172142 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.898364 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.891395 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.172151 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891394 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898361 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.210905 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.896483 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892979 0.000000 0.000000 0.000000 14 C 0.000000 4.210888 0.000000 0.000000 15 H 0.000000 0.000000 0.896498 0.000000 16 H 0.000000 0.000000 0.000000 0.892971 Mulliken charges: 1 1 C -0.155901 2 H 0.118158 3 C -0.155882 4 H 0.118157 5 C -0.172142 6 H 0.101636 7 H 0.108605 8 C -0.172151 9 H 0.108606 10 H 0.101639 11 C -0.210905 12 H 0.103517 13 H 0.107021 14 C -0.210888 15 H 0.103502 16 H 0.107029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037743 3 C -0.037725 5 C 0.038099 8 C 0.038094 11 C -0.000367 14 C -0.000358 APT charges: 1 1 C -0.155901 2 H 0.118158 3 C -0.155882 4 H 0.118157 5 C -0.172142 6 H 0.101636 7 H 0.108605 8 C -0.172151 9 H 0.108606 10 H 0.101639 11 C -0.210905 12 H 0.103517 13 H 0.107021 14 C -0.210888 15 H 0.103502 16 H 0.107029 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.037743 3 C -0.037725 5 C 0.038099 8 C 0.038094 11 C -0.000367 14 C -0.000358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5507 Y= 0.0000 Z= 0.0848 Tot= 0.5572 N-N= 1.417611420551D+02 E-N=-2.391809635234D+02 KE=-2.148343332764D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.355 0.001 61.494 9.850 -0.001 26.723 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016244231 0.013630438 0.008281685 2 1 -0.012574731 0.009159712 -0.014446856 3 6 0.016211503 -0.013613905 0.008266024 4 1 -0.012578117 -0.009157273 -0.014447948 5 6 -0.021989990 -0.003025508 -0.005928822 6 1 0.004753765 0.017826010 -0.004193155 7 1 0.010578776 -0.008133945 0.018211100 8 6 -0.021944073 0.003008063 -0.005916217 9 1 0.010584386 0.008134403 0.018211028 10 1 0.004743886 -0.017825794 -0.004190941 11 6 0.007901098 0.032449539 -0.002089128 12 1 0.003384524 -0.010944638 0.016529186 13 1 -0.008309570 -0.011782487 -0.016361071 14 6 0.007903698 -0.032450118 -0.002103163 15 1 0.003396346 0.010939854 0.016532258 16 1 -0.008305733 0.011785649 -0.016353980 ------------------------------------------------------------------- Cartesian Forces: Max 0.032450118 RMS 0.013481940 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024612460 RMS 0.006843977 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04032 0.00103 0.00660 0.00857 0.01133 Eigenvalues --- 0.01316 0.01426 0.01799 0.01987 0.02092 Eigenvalues --- 0.02255 0.02529 0.02649 0.02654 0.02969 Eigenvalues --- 0.03130 0.03720 0.03768 0.04562 0.04693 Eigenvalues --- 0.05015 0.05369 0.05989 0.06239 0.09052 Eigenvalues --- 0.11741 0.11778 0.15196 0.33998 0.34448 Eigenvalues --- 0.36770 0.37298 0.39738 0.40237 0.40478 Eigenvalues --- 0.40770 0.40816 0.41413 0.49832 0.62199 Eigenvalues --- 0.62903 0.75214 Eigenvectors required to have negative eigenvalues: R8 R12 D51 D53 D9 1 -0.53377 -0.53367 -0.17036 0.17027 -0.15710 D11 D6 D14 A13 A20 1 0.15706 -0.14329 0.14325 -0.13879 -0.13875 RFO step: Lambda0=4.441995018D-03 Lambda=-1.29605522D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.04012391 RMS(Int)= 0.00066145 Iteration 2 RMS(Cart)= 0.00052537 RMS(Int)= 0.00039390 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00039390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.02110 0.00000 0.03862 0.03862 2.06907 R2 2.63512 0.02461 0.00000 0.00257 0.00217 2.63729 R3 2.58898 0.00217 0.00000 0.01888 0.01868 2.60766 R4 2.03045 0.02110 0.00000 0.03862 0.03862 2.06907 R5 2.58890 0.00220 0.00000 0.01893 0.01873 2.60763 R6 2.03011 0.01844 0.00000 0.03471 0.03471 2.06482 R7 2.02349 0.02108 0.00000 0.04192 0.04220 2.06569 R8 4.17521 0.00460 0.00000 -0.16474 -0.16516 4.01005 R9 4.43674 0.00077 0.00000 -0.02869 -0.02807 4.40867 R10 2.02348 0.02109 0.00000 0.04192 0.04221 2.06569 R11 2.03011 0.01844 0.00000 0.03470 0.03470 2.06482 R12 4.17554 0.00459 0.00000 -0.16488 -0.16530 4.01024 R13 4.43732 0.00077 0.00000 -0.02888 -0.02825 4.40907 R14 2.02911 0.01895 0.00000 0.03749 0.03694 2.06605 R15 2.02351 0.02079 0.00000 0.04002 0.04002 2.06353 R16 2.60002 -0.00488 0.00000 0.01384 0.01424 2.61426 R17 2.02911 0.01895 0.00000 0.03750 0.03695 2.06606 R18 2.02353 0.02078 0.00000 0.04001 0.04001 2.06354 A1 2.06427 -0.00114 0.00000 0.00184 0.00169 2.06597 A2 2.07547 0.00146 0.00000 0.00729 0.00720 2.08266 A3 2.12007 -0.00012 0.00000 -0.00447 -0.00449 2.11558 A4 2.06427 -0.00114 0.00000 0.00185 0.00170 2.06597 A5 2.12008 -0.00012 0.00000 -0.00448 -0.00450 2.11558 A6 2.07547 0.00147 0.00000 0.00729 0.00720 2.08267 A7 2.09370 0.00057 0.00000 -0.00182 -0.00273 2.09097 A8 2.10875 0.00205 0.00000 0.00371 0.00453 2.11328 A9 1.77333 -0.00474 0.00000 -0.03624 -0.03690 1.73643 A10 2.00107 -0.00043 0.00000 -0.00159 -0.00143 1.99964 A11 1.80520 0.00105 0.00000 -0.01568 -0.01540 1.78979 A12 1.49928 -0.00121 0.00000 0.05640 0.05619 1.55547 A13 1.46313 -0.00070 0.00000 -0.06284 -0.06196 1.40116 A14 2.10880 0.00205 0.00000 0.00368 0.00449 2.11329 A15 2.09375 0.00057 0.00000 -0.00183 -0.00275 2.09101 A16 1.77320 -0.00475 0.00000 -0.03623 -0.03689 1.73631 A17 2.00106 -0.00043 0.00000 -0.00157 -0.00141 1.99965 A18 1.49924 -0.00120 0.00000 0.05643 0.05622 1.55546 A19 1.80514 0.00105 0.00000 -0.01564 -0.01537 1.78977 A20 1.46301 -0.00071 0.00000 -0.06288 -0.06199 1.40102 A21 1.58850 -0.00350 0.00000 -0.00032 -0.00089 1.58761 A22 1.60161 -0.00390 0.00000 -0.00333 -0.00321 1.59839 A23 1.90482 0.00358 0.00000 0.01231 0.01271 1.91754 A24 2.01005 0.00036 0.00000 -0.00034 -0.00034 2.00971 A25 2.09014 0.00030 0.00000 -0.00283 -0.00291 2.08723 A26 2.09395 0.00090 0.00000 -0.00092 -0.00089 2.09306 A27 1.37601 0.00220 0.00000 -0.00496 -0.00487 1.37114 A28 1.90496 0.00358 0.00000 0.01223 0.01263 1.91759 A29 1.58850 -0.00350 0.00000 -0.00027 -0.00084 1.58766 A30 1.60153 -0.00390 0.00000 -0.00329 -0.00317 1.59836 A31 2.09009 0.00029 0.00000 -0.00283 -0.00291 2.08718 A32 2.09398 0.00090 0.00000 -0.00094 -0.00091 2.09307 A33 2.01004 0.00036 0.00000 -0.00034 -0.00033 2.00971 A34 1.37616 0.00220 0.00000 -0.00501 -0.00492 1.37124 D1 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D2 2.90844 0.00117 0.00000 0.02390 0.02368 2.93212 D3 -2.90848 -0.00117 0.00000 -0.02389 -0.02367 -2.93215 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 0.09276 -0.00332 0.00000 -0.05265 -0.05261 0.04015 D6 2.79392 0.00232 0.00000 -0.05225 -0.05203 2.74189 D7 -1.88088 -0.00151 0.00000 -0.00639 -0.00689 -1.88778 D8 2.99973 -0.00248 0.00000 -0.02931 -0.02944 2.97030 D9 -0.58230 0.00316 0.00000 -0.02890 -0.02885 -0.61115 D10 1.02608 -0.00067 0.00000 0.01695 0.01628 1.04237 D11 0.58213 -0.00316 0.00000 0.02894 0.02889 0.61102 D12 -2.99966 0.00248 0.00000 0.02927 0.02940 -2.97026 D13 -1.02615 0.00067 0.00000 -0.01694 -0.01627 -1.04242 D14 -2.79401 -0.00232 0.00000 0.05226 0.05204 -2.74198 D15 -0.09261 0.00332 0.00000 0.05259 0.05255 -0.04007 D16 1.88090 0.00151 0.00000 0.00637 0.00688 1.88777 D17 2.13498 -0.00280 0.00000 0.00599 0.00650 2.14148 D18 -1.42514 0.00276 0.00000 0.00623 0.00664 -1.41849 D19 0.37089 0.00335 0.00000 0.01455 0.01545 0.38634 D20 -0.88201 -0.00111 0.00000 -0.02100 -0.02101 -0.90302 D21 -3.01324 -0.00081 0.00000 -0.02074 -0.02055 -3.03380 D22 1.25901 -0.00089 0.00000 -0.02028 -0.02008 1.23892 D23 -3.06319 -0.00012 0.00000 0.00333 0.00286 -3.06033 D24 1.08876 0.00018 0.00000 0.00359 0.00332 1.09208 D25 -0.92217 0.00010 0.00000 0.00405 0.00379 -0.91839 D26 1.22362 0.00057 0.00000 -0.00753 -0.00791 1.21571 D27 -0.90761 0.00087 0.00000 -0.00727 -0.00746 -0.91507 D28 -2.91854 0.00079 0.00000 -0.00681 -0.00699 -2.92553 D29 -0.86054 0.00016 0.00000 0.01800 0.01843 -0.84211 D30 -2.13491 0.00280 0.00000 -0.00603 -0.00654 -2.14145 D31 1.42495 -0.00276 0.00000 -0.00619 -0.00661 1.41835 D32 -0.37099 -0.00335 0.00000 -0.01457 -0.01546 -0.38645 D33 3.01376 0.00081 0.00000 0.02068 0.02050 3.03426 D34 -1.25847 0.00088 0.00000 0.02021 0.02002 -1.23846 D35 0.88251 0.00110 0.00000 0.02096 0.02097 0.90348 D36 0.90808 -0.00087 0.00000 0.00725 0.00744 0.91552 D37 2.91904 -0.00079 0.00000 0.00678 0.00696 2.92599 D38 -1.22317 -0.00057 0.00000 0.00752 0.00791 -1.21526 D39 -1.08826 -0.00018 0.00000 -0.00363 -0.00337 -1.09163 D40 0.92269 -0.00011 0.00000 -0.00411 -0.00385 0.91884 D41 3.06367 0.00012 0.00000 -0.00336 -0.00290 3.06078 D42 0.86096 -0.00016 0.00000 -0.01803 -0.01845 0.84251 D43 -0.37415 -0.00355 0.00000 -0.01488 -0.01452 -0.38867 D44 -1.98732 0.00239 0.00000 -0.01103 -0.01054 -1.99785 D45 1.59492 -0.00145 0.00000 -0.00129 -0.00084 1.59408 D46 -0.00027 0.00000 0.00000 0.00001 0.00001 -0.00026 D47 1.79238 -0.00186 0.00000 0.00643 0.00593 1.79832 D48 -1.81117 0.00202 0.00000 -0.00368 -0.00414 -1.81531 D49 -1.79286 0.00185 0.00000 -0.00639 -0.00589 -1.79875 D50 -0.00020 0.00000 0.00000 0.00003 0.00003 -0.00017 D51 2.67943 0.00388 0.00000 -0.01008 -0.01004 2.66939 D52 1.81062 -0.00202 0.00000 0.00371 0.00417 1.81479 D53 -2.67991 -0.00388 0.00000 0.01013 0.01009 -2.66982 D54 -0.00028 0.00000 0.00000 0.00002 0.00002 -0.00026 D55 0.37404 0.00355 0.00000 0.01487 0.01451 0.38855 D56 -1.59517 0.00145 0.00000 0.00133 0.00088 -1.59429 D57 1.98713 -0.00239 0.00000 0.01109 0.01060 1.99772 Item Value Threshold Converged? Maximum Force 0.024612 0.000450 NO RMS Force 0.006844 0.000300 NO Maximum Displacement 0.152489 0.001800 NO RMS Displacement 0.040296 0.001200 NO Predicted change in Energy=-4.258874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248159 0.697949 -0.308485 2 1 0 -1.793817 1.218284 -1.102417 3 6 0 -1.248364 -0.697644 -0.308439 4 1 0 -1.794208 -1.217871 -1.102314 5 6 0 -0.391900 1.412970 0.503752 6 1 0 -0.294798 2.493407 0.372907 7 1 0 -0.123292 1.049693 1.499133 8 6 0 -0.392331 -1.412854 0.503843 9 1 0 -0.123517 -1.049545 1.499153 10 1 0 -0.295489 -2.493323 0.373080 11 6 0 1.465593 -0.691893 -0.225374 12 1 0 2.003721 -1.231964 0.558250 13 1 0 1.342960 -1.236447 -1.163900 14 6 0 1.465836 0.691512 -0.225156 15 1 0 2.004031 1.231108 0.558752 16 1 0 1.343637 1.236421 -1.163537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094906 0.000000 3 C 1.395593 2.144457 0.000000 4 H 2.144458 2.436155 1.094906 0.000000 5 C 1.379914 2.140807 2.418238 3.386331 0.000000 6 H 2.144029 2.459589 3.399459 4.265922 1.092654 7 H 2.157900 3.096311 2.754322 3.834232 1.093116 8 C 2.418225 3.386314 1.379899 2.140798 2.825824 9 H 2.754290 3.834204 2.157894 3.096316 2.669612 10 H 3.399461 4.265924 2.144040 2.459619 3.909667 11 C 3.050085 3.878367 2.715234 3.416427 2.900406 12 H 3.879500 4.814854 3.407742 4.145110 3.568984 13 H 3.344775 3.983573 2.781562 3.137827 3.579136 14 C 2.715281 3.416491 3.050176 3.878535 2.122025 15 H 3.407799 4.145274 3.879456 4.814899 2.403453 16 H 2.781811 3.138101 3.345186 3.984140 2.413112 6 7 8 9 10 6 H 0.000000 7 H 1.839051 0.000000 8 C 3.909672 2.669667 0.000000 9 H 3.721596 2.099238 1.093114 0.000000 10 H 4.986730 3.721641 1.092653 1.839052 0.000000 11 C 3.688231 2.920890 2.122127 2.372167 2.589345 12 H 4.381316 3.258129 2.403486 2.333177 2.629008 13 H 4.353830 3.803692 2.413239 3.045872 2.574211 14 C 2.589273 2.372085 2.900445 2.920712 3.688269 15 H 2.629173 2.332966 3.568767 3.257635 4.381056 16 H 2.573935 3.045744 3.579441 3.803695 4.354184 11 12 13 14 15 11 C 0.000000 12 H 1.093309 0.000000 13 H 1.091975 1.844566 0.000000 14 C 1.383405 2.145415 2.147875 0.000000 15 H 2.145390 2.463071 3.081131 1.093311 0.000000 16 H 2.147887 3.081101 2.472868 1.091979 1.844567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256458 0.698119 -0.288365 2 1 0 -1.814302 1.218528 -1.073734 3 6 0 -1.256852 -0.697474 -0.288314 4 1 0 -1.815021 -1.217627 -1.073621 5 6 0 -0.387599 1.413023 0.510483 6 1 0 -0.292394 2.493447 0.378145 7 1 0 -0.103624 1.049709 1.501576 8 6 0 -0.388411 -1.412801 0.510585 9 1 0 -0.104133 -1.049529 1.501603 10 1 0 -0.293757 -2.493283 0.378337 11 6 0 1.458069 -0.692091 -0.247381 12 1 0 2.008221 -1.232235 0.527797 13 1 0 1.320811 -1.236628 -1.183890 14 6 0 1.458502 0.691314 -0.247169 15 1 0 2.008872 1.230836 0.528291 16 1 0 1.321827 1.236241 -1.183541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3884471 3.8509370 2.4533306 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 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 142.2986211920 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= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.000001 -0.007300 0.000066 Ang= -0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112240907719 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002482824 -0.000906127 -0.000521472 2 1 -0.003809242 0.002285809 -0.003027253 3 6 0.002472894 0.000910697 -0.000524196 4 1 -0.003809336 -0.002284878 -0.003027983 5 6 -0.000816699 -0.000605469 -0.000687158 6 1 0.001599932 0.004444238 -0.001214647 7 1 0.001962138 -0.001940521 0.004946799 8 6 -0.000800253 0.000601134 -0.000686238 9 1 0.001963956 0.001940036 0.004946808 10 1 0.001595789 -0.004444422 -0.001214411 11 6 -0.000914891 0.003733408 0.000761682 12 1 0.001309268 -0.002952065 0.004163364 13 1 -0.001819205 -0.002898899 -0.004419194 14 6 -0.000911387 -0.003733243 0.000758911 15 1 0.001314549 0.002951617 0.004162139 16 1 -0.001820337 0.002898684 -0.004417151 ------------------------------------------------------------------- Cartesian Forces: Max 0.004946808 RMS 0.002644525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005448138 RMS 0.001737838 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05640 0.00103 0.00659 0.00856 0.01133 Eigenvalues --- 0.01319 0.01425 0.01774 0.01985 0.02206 Eigenvalues --- 0.02255 0.02530 0.02648 0.02695 0.02968 Eigenvalues --- 0.03130 0.03766 0.03826 0.04562 0.04691 Eigenvalues --- 0.05014 0.05469 0.05981 0.06236 0.09084 Eigenvalues --- 0.11736 0.11794 0.15193 0.33986 0.34432 Eigenvalues --- 0.36684 0.37279 0.39646 0.40234 0.40488 Eigenvalues --- 0.40657 0.40814 0.41412 0.49613 0.62161 Eigenvalues --- 0.62893 0.74878 Eigenvectors required to have negative eigenvalues: R8 R12 D51 D53 D9 1 0.53628 0.53622 0.16478 -0.16472 0.15345 D11 D6 D14 D57 D44 1 -0.15343 0.14544 -0.14540 -0.12784 0.12780 RFO step: Lambda0=3.218557375D-05 Lambda=-1.09189832D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00922356 RMS(Int)= 0.00010448 Iteration 2 RMS(Cart)= 0.00007839 RMS(Int)= 0.00005795 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06907 0.00518 0.00000 0.01186 0.01186 2.08093 R2 2.63729 0.00324 0.00000 0.00400 0.00402 2.64131 R3 2.60766 0.00387 0.00000 0.00310 0.00311 2.61077 R4 2.06907 0.00518 0.00000 0.01186 0.01186 2.08093 R5 2.60763 0.00388 0.00000 0.00312 0.00314 2.61077 R6 2.06482 0.00468 0.00000 0.01059 0.01059 2.07540 R7 2.06569 0.00530 0.00000 0.01273 0.01271 2.07840 R8 4.01005 -0.00093 0.00000 -0.00068 -0.00064 4.00940 R9 4.40867 -0.00019 0.00000 -0.03090 -0.03092 4.37774 R10 2.06569 0.00530 0.00000 0.01274 0.01271 2.07840 R11 2.06482 0.00468 0.00000 0.01059 0.01059 2.07540 R12 4.01024 -0.00094 0.00000 -0.00081 -0.00078 4.00946 R13 4.40907 -0.00019 0.00000 -0.03117 -0.03119 4.37788 R14 2.06605 0.00492 0.00000 0.01184 0.01184 2.07789 R15 2.06353 0.00545 0.00000 0.01289 0.01289 2.07642 R16 2.61426 0.00216 0.00000 -0.00120 -0.00123 2.61303 R17 2.06606 0.00492 0.00000 0.01184 0.01183 2.07789 R18 2.06354 0.00545 0.00000 0.01289 0.01289 2.07643 A1 2.06597 -0.00033 0.00000 -0.00006 -0.00023 2.06574 A2 2.08266 0.00053 0.00000 0.00518 0.00503 2.08769 A3 2.11558 -0.00009 0.00000 -0.00014 -0.00016 2.11542 A4 2.06597 -0.00033 0.00000 -0.00007 -0.00023 2.06574 A5 2.11558 -0.00010 0.00000 -0.00014 -0.00016 2.11542 A6 2.08267 0.00053 0.00000 0.00517 0.00502 2.08769 A7 2.09097 0.00007 0.00000 0.00324 0.00312 2.09408 A8 2.11328 0.00045 0.00000 0.00296 0.00292 2.11619 A9 1.73643 -0.00093 0.00000 -0.00269 -0.00269 1.73374 A10 1.99964 -0.00012 0.00000 0.00355 0.00341 2.00305 A11 1.78979 0.00009 0.00000 -0.01381 -0.01378 1.77601 A12 1.55547 -0.00004 0.00000 -0.00686 -0.00684 1.54863 A13 1.40116 -0.00045 0.00000 0.00318 0.00314 1.40430 A14 2.11329 0.00044 0.00000 0.00295 0.00290 2.11620 A15 2.09101 0.00007 0.00000 0.00321 0.00309 2.09410 A16 1.73631 -0.00093 0.00000 -0.00261 -0.00261 1.73370 A17 1.99965 -0.00012 0.00000 0.00355 0.00341 2.00306 A18 1.55546 -0.00004 0.00000 -0.00686 -0.00684 1.54862 A19 1.78977 0.00009 0.00000 -0.01379 -0.01377 1.77600 A20 1.40102 -0.00045 0.00000 0.00328 0.00323 1.40425 A21 1.58761 -0.00054 0.00000 -0.01235 -0.01229 1.57532 A22 1.59839 -0.00087 0.00000 -0.01482 -0.01481 1.58358 A23 1.91754 0.00070 0.00000 0.00112 0.00111 1.91865 A24 2.00971 0.00010 0.00000 0.00258 0.00238 2.01209 A25 2.08723 -0.00003 0.00000 0.00646 0.00636 2.09359 A26 2.09306 0.00023 0.00000 0.00251 0.00245 2.09551 A27 1.37114 0.00017 0.00000 0.00852 0.00846 1.37959 A28 1.91759 0.00070 0.00000 0.00108 0.00108 1.91867 A29 1.58766 -0.00054 0.00000 -0.01238 -0.01233 1.57534 A30 1.59836 -0.00087 0.00000 -0.01478 -0.01477 1.58358 A31 2.08718 -0.00003 0.00000 0.00649 0.00639 2.09358 A32 2.09307 0.00023 0.00000 0.00250 0.00243 2.09550 A33 2.00971 0.00010 0.00000 0.00259 0.00238 2.01209 A34 1.37124 0.00016 0.00000 0.00846 0.00840 1.37963 D1 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D2 2.93212 0.00063 0.00000 0.02771 0.02767 2.95978 D3 -2.93215 -0.00063 0.00000 -0.02769 -0.02764 -2.95979 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.04015 -0.00113 0.00000 -0.04391 -0.04395 -0.00380 D6 2.74189 -0.00011 0.00000 -0.01740 -0.01742 2.72447 D7 -1.88778 -0.00064 0.00000 -0.02657 -0.02659 -1.91437 D8 2.97030 -0.00060 0.00000 -0.01655 -0.01656 2.95374 D9 -0.61115 0.00042 0.00000 0.00996 0.00997 -0.60118 D10 1.04237 -0.00011 0.00000 0.00079 0.00080 1.04317 D11 0.61102 -0.00042 0.00000 -0.00988 -0.00989 0.60112 D12 -2.97026 0.00060 0.00000 0.01653 0.01653 -2.95372 D13 -1.04242 0.00011 0.00000 -0.00076 -0.00077 -1.04319 D14 -2.74198 0.00011 0.00000 0.01744 0.01746 -2.72452 D15 -0.04007 0.00113 0.00000 0.04385 0.04389 0.00382 D16 1.88777 0.00064 0.00000 0.02656 0.02658 1.91436 D17 2.14148 -0.00010 0.00000 -0.00145 -0.00146 2.14002 D18 -1.41849 0.00090 0.00000 0.02370 0.02372 -1.39477 D19 0.38634 0.00097 0.00000 0.00560 0.00561 0.39194 D20 -0.90302 -0.00031 0.00000 -0.00133 -0.00135 -0.90437 D21 -3.03380 -0.00022 0.00000 -0.00327 -0.00323 -3.03702 D22 1.23892 -0.00027 0.00000 -0.00492 -0.00496 1.23397 D23 -3.06033 -0.00007 0.00000 0.00099 0.00098 -3.05935 D24 1.09208 0.00003 0.00000 -0.00095 -0.00089 1.09119 D25 -0.91839 -0.00002 0.00000 -0.00259 -0.00262 -0.92101 D26 1.21571 0.00005 0.00000 0.00018 0.00015 1.21586 D27 -0.91507 0.00015 0.00000 -0.00177 -0.00172 -0.91679 D28 -2.92553 0.00010 0.00000 -0.00341 -0.00346 -2.92899 D29 -0.84211 0.00028 0.00000 -0.00678 -0.00678 -0.84890 D30 -2.14145 0.00010 0.00000 0.00143 0.00144 -2.14001 D31 1.41835 -0.00090 0.00000 -0.02361 -0.02363 1.39471 D32 -0.38645 -0.00098 0.00000 -0.00553 -0.00554 -0.39199 D33 3.03426 0.00022 0.00000 0.00298 0.00293 3.03719 D34 -1.23846 0.00026 0.00000 0.00462 0.00466 -1.23379 D35 0.90348 0.00031 0.00000 0.00105 0.00107 0.90454 D36 0.91552 -0.00015 0.00000 0.00148 0.00144 0.91696 D37 2.92599 -0.00010 0.00000 0.00312 0.00317 2.92916 D38 -1.21526 -0.00005 0.00000 -0.00045 -0.00043 -1.21569 D39 -1.09163 -0.00003 0.00000 0.00067 0.00061 -1.09102 D40 0.91884 0.00002 0.00000 0.00231 0.00234 0.92118 D41 3.06078 0.00007 0.00000 -0.00127 -0.00126 3.05952 D42 0.84251 -0.00028 0.00000 0.00653 0.00654 0.84905 D43 -0.38867 -0.00101 0.00000 -0.00514 -0.00517 -0.39384 D44 -1.99785 0.00021 0.00000 0.01696 0.01694 -1.98091 D45 1.59408 -0.00053 0.00000 -0.00984 -0.00993 1.58416 D46 -0.00026 0.00000 0.00000 0.00016 0.00016 -0.00010 D47 1.79832 -0.00023 0.00000 -0.01139 -0.01140 1.78692 D48 -1.81531 0.00050 0.00000 0.01681 0.01684 -1.79847 D49 -1.79875 0.00023 0.00000 0.01166 0.01167 -1.78708 D50 -0.00017 0.00000 0.00000 0.00011 0.00011 -0.00007 D51 2.66939 0.00073 0.00000 0.02832 0.02835 2.69774 D52 1.81479 -0.00050 0.00000 -0.01651 -0.01653 1.79825 D53 -2.66982 -0.00073 0.00000 -0.02806 -0.02810 -2.69792 D54 -0.00026 0.00000 0.00000 0.00014 0.00014 -0.00012 D55 0.38855 0.00101 0.00000 0.00521 0.00524 0.39379 D56 -1.59429 0.00053 0.00000 0.00996 0.01005 -1.58424 D57 1.99772 -0.00021 0.00000 -0.01686 -0.01685 1.98088 Item Value Threshold Converged? Maximum Force 0.005448 0.000450 NO RMS Force 0.001738 0.000300 NO Maximum Displacement 0.032600 0.001800 NO RMS Displacement 0.009212 0.001200 NO Predicted change in Energy=-5.392362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243022 0.699038 -0.315970 2 1 0 -1.809578 1.222164 -1.102070 3 6 0 -1.243225 -0.698683 -0.315970 4 1 0 -1.809942 -1.221644 -1.102064 5 6 0 -0.390010 1.414700 0.501898 6 1 0 -0.277547 2.498375 0.363450 7 1 0 -0.115959 1.047032 1.501581 8 6 0 -0.390421 -1.414591 0.501896 9 1 0 -0.116221 -1.046980 1.501559 10 1 0 -0.278254 -2.498297 0.363455 11 6 0 1.468295 -0.691577 -0.222052 12 1 0 1.996386 -1.240736 0.570793 13 1 0 1.331837 -1.241943 -1.163238 14 6 0 1.468510 0.691178 -0.221952 15 1 0 1.996724 1.240046 0.571012 16 1 0 1.332331 1.241720 -1.163078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101181 0.000000 3 C 1.397721 2.151362 0.000000 4 H 2.151362 2.443808 1.101181 0.000000 5 C 1.381560 2.150571 2.421419 3.396941 0.000000 6 H 2.152061 2.474587 3.408126 4.281881 1.098256 7 H 2.166763 3.110951 2.760749 3.846483 1.099841 8 C 2.421417 3.396938 1.381559 2.150571 2.829291 9 H 2.760737 3.846473 2.166763 3.110957 2.670983 10 H 3.408129 4.281886 2.152069 2.474603 3.917040 11 C 3.048585 3.896317 2.713156 3.435437 2.900656 12 H 3.878509 4.832153 3.402242 4.157757 3.570850 13 H 3.333941 3.993000 2.764768 3.142439 3.577036 14 C 2.713173 3.435464 3.048617 3.896374 2.121684 15 H 3.402261 4.157819 3.878489 4.832163 2.394114 16 H 2.764876 3.142562 3.334103 3.993214 2.401775 6 7 8 9 10 6 H 0.000000 7 H 1.851446 0.000000 8 C 3.917041 2.671009 0.000000 9 H 3.727044 2.094011 1.099841 0.000000 10 H 4.996672 3.727066 1.098255 1.851446 0.000000 11 C 3.683283 2.916082 2.121715 2.368087 2.580210 12 H 4.381177 3.249961 2.394122 2.316673 2.607380 13 H 4.348663 3.799576 2.401801 3.039082 2.549825 14 C 2.580188 2.368067 2.900663 2.916000 3.683291 15 H 2.607447 2.316602 3.570762 3.249760 4.381074 16 H 2.549741 3.039055 3.577150 3.799571 4.348794 11 12 13 14 15 11 C 0.000000 12 H 1.099572 0.000000 13 H 1.098797 1.857011 0.000000 14 C 1.382756 2.153925 2.154450 0.000000 15 H 2.153917 2.480782 3.099995 1.099572 0.000000 16 H 2.154450 3.099978 2.483662 1.098798 1.857010 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255489 0.698957 -0.286703 2 1 0 -1.839070 1.222040 -1.060278 3 6 0 -1.255610 -0.698763 -0.286682 4 1 0 -1.839288 -1.221768 -1.060236 5 6 0 -0.384903 1.414680 0.512377 6 1 0 -0.275547 2.498360 0.371500 7 1 0 -0.089114 1.047040 1.505856 8 6 0 -0.385146 -1.414611 0.512416 9 1 0 -0.089251 -1.046971 1.505863 10 1 0 -0.275956 -2.498312 0.371577 11 6 0 1.457313 -0.691496 -0.251866 12 1 0 2.002586 -1.240614 0.529290 13 1 0 1.300413 -1.241881 -1.189850 14 6 0 1.457448 0.691259 -0.251787 15 1 0 2.002781 1.240168 0.529474 16 1 0 1.300763 1.241781 -1.189728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757728 3.8543982 2.4522426 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 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 142.1933819761 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= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000002 -0.002124 -0.000097 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111658501887 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000746677 0.000390407 0.000229774 2 1 -0.000412694 0.000228864 -0.000235742 3 6 0.000745422 -0.000391111 0.000230340 4 1 -0.000412663 -0.000228854 -0.000235729 5 6 -0.001111640 -0.000167707 -0.000210851 6 1 0.000210432 0.000400183 -0.000110291 7 1 0.000206982 -0.000174566 0.000558189 8 6 -0.001108114 0.000169392 -0.000211770 9 1 0.000206713 0.000173980 0.000558220 10 1 0.000209092 -0.000400352 -0.000110500 11 6 0.000504551 0.001229713 -0.000158627 12 1 0.000006153 -0.000291715 0.000389890 13 1 -0.000151848 -0.000250943 -0.000461393 14 6 0.000506946 -0.001230330 -0.000160635 15 1 0.000008164 0.000292202 0.000389398 16 1 -0.000154172 0.000250839 -0.000460273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230330 RMS 0.000468889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000554812 RMS 0.000185560 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05672 0.00103 0.00687 0.00856 0.01133 Eigenvalues --- 0.01319 0.01425 0.01872 0.01985 0.02144 Eigenvalues --- 0.02254 0.02553 0.02648 0.02694 0.02968 Eigenvalues --- 0.03130 0.03765 0.03959 0.04582 0.04690 Eigenvalues --- 0.05014 0.05481 0.06014 0.06236 0.09075 Eigenvalues --- 0.11719 0.11776 0.15193 0.33983 0.34419 Eigenvalues --- 0.36429 0.37285 0.39382 0.40183 0.40234 Eigenvalues --- 0.40537 0.40814 0.41413 0.49577 0.62148 Eigenvalues --- 0.62894 0.74864 Eigenvectors required to have negative eigenvalues: R8 R12 D51 D53 D9 1 0.53025 0.53013 0.17629 -0.17608 0.15450 D11 D44 D57 D6 D14 1 -0.15443 0.13306 -0.13305 0.13171 -0.13165 RFO step: Lambda0=1.107901885D-05 Lambda=-1.64617250D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191682 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08093 0.00049 0.00000 0.00128 0.00128 2.08221 R2 2.64131 0.00049 0.00000 -0.00066 -0.00066 2.64065 R3 2.61077 -0.00027 0.00000 0.00077 0.00077 2.61154 R4 2.08093 0.00049 0.00000 0.00128 0.00128 2.08221 R5 2.61077 -0.00027 0.00000 0.00077 0.00077 2.61154 R6 2.07540 0.00043 0.00000 0.00123 0.00123 2.07664 R7 2.07840 0.00055 0.00000 0.00179 0.00179 2.08019 R8 4.00940 0.00039 0.00000 -0.00617 -0.00617 4.00323 R9 4.37774 0.00010 0.00000 -0.00177 -0.00177 4.37598 R10 2.07840 0.00055 0.00000 0.00179 0.00179 2.08019 R11 2.07540 0.00043 0.00000 0.00124 0.00124 2.07664 R12 4.00946 0.00039 0.00000 -0.00621 -0.00621 4.00325 R13 4.37788 0.00010 0.00000 -0.00187 -0.00186 4.37601 R14 2.07789 0.00043 0.00000 0.00124 0.00124 2.07913 R15 2.07642 0.00054 0.00000 0.00163 0.00163 2.07806 R16 2.61303 -0.00050 0.00000 0.00059 0.00059 2.61362 R17 2.07789 0.00043 0.00000 0.00124 0.00124 2.07913 R18 2.07643 0.00054 0.00000 0.00163 0.00163 2.07806 A1 2.06574 -0.00003 0.00000 0.00073 0.00073 2.06647 A2 2.08769 0.00004 0.00000 0.00045 0.00045 2.08814 A3 2.11542 0.00000 0.00000 -0.00056 -0.00056 2.11487 A4 2.06574 -0.00002 0.00000 0.00073 0.00073 2.06647 A5 2.11542 0.00000 0.00000 -0.00056 -0.00056 2.11487 A6 2.08769 0.00004 0.00000 0.00045 0.00045 2.08814 A7 2.09408 0.00002 0.00000 0.00015 0.00015 2.09423 A8 2.11619 0.00008 0.00000 -0.00009 -0.00009 2.11610 A9 1.73374 -0.00008 0.00000 -0.00016 -0.00017 1.73358 A10 2.00305 -0.00004 0.00000 -0.00051 -0.00051 2.00254 A11 1.77601 -0.00001 0.00000 -0.00227 -0.00227 1.77374 A12 1.54863 -0.00005 0.00000 0.00364 0.00364 1.55227 A13 1.40430 0.00000 0.00000 -0.00372 -0.00371 1.40059 A14 2.11620 0.00008 0.00000 -0.00009 -0.00009 2.11611 A15 2.09410 0.00002 0.00000 0.00014 0.00014 2.09424 A16 1.73370 -0.00008 0.00000 -0.00014 -0.00014 1.73357 A17 2.00306 -0.00004 0.00000 -0.00052 -0.00051 2.00254 A18 1.54862 -0.00005 0.00000 0.00364 0.00364 1.55226 A19 1.77600 -0.00001 0.00000 -0.00227 -0.00226 1.77374 A20 1.40425 0.00000 0.00000 -0.00368 -0.00367 1.40057 A21 1.57532 -0.00016 0.00000 -0.00189 -0.00189 1.57343 A22 1.58358 -0.00002 0.00000 0.00384 0.00384 1.58743 A23 1.91865 0.00006 0.00000 0.00018 0.00018 1.91883 A24 2.01209 0.00002 0.00000 -0.00024 -0.00024 2.01185 A25 2.09359 0.00005 0.00000 0.00054 0.00054 2.09413 A26 2.09551 -0.00002 0.00000 -0.00121 -0.00121 2.09430 A27 1.37959 0.00014 0.00000 0.00170 0.00170 1.38129 A28 1.91867 0.00006 0.00000 0.00016 0.00016 1.91883 A29 1.57534 -0.00016 0.00000 -0.00190 -0.00190 1.57343 A30 1.58358 -0.00002 0.00000 0.00384 0.00384 1.58743 A31 2.09358 0.00005 0.00000 0.00055 0.00055 2.09413 A32 2.09550 -0.00002 0.00000 -0.00121 -0.00121 2.09429 A33 2.01209 0.00002 0.00000 -0.00024 -0.00024 2.01185 A34 1.37963 0.00014 0.00000 0.00167 0.00167 1.38130 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 2.95978 0.00009 0.00000 0.00401 0.00401 2.96379 D3 -2.95979 -0.00009 0.00000 -0.00400 -0.00400 -2.96380 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00380 -0.00016 0.00000 -0.00669 -0.00669 -0.01049 D6 2.72447 0.00000 0.00000 -0.00808 -0.00808 2.71639 D7 -1.91437 -0.00010 0.00000 -0.00387 -0.00387 -1.91824 D8 2.95374 -0.00007 0.00000 -0.00260 -0.00260 2.95113 D9 -0.60118 0.00008 0.00000 -0.00399 -0.00399 -0.60517 D10 1.04317 -0.00002 0.00000 0.00021 0.00021 1.04338 D11 0.60112 -0.00008 0.00000 0.00403 0.00403 0.60515 D12 -2.95372 0.00007 0.00000 0.00260 0.00259 -2.95113 D13 -1.04319 0.00002 0.00000 -0.00020 -0.00020 -1.04338 D14 -2.72452 0.00001 0.00000 0.00811 0.00811 -2.71641 D15 0.00382 0.00016 0.00000 0.00667 0.00667 0.01049 D16 1.91436 0.00010 0.00000 0.00388 0.00388 1.91824 D17 2.14002 -0.00006 0.00000 0.00270 0.00270 2.14272 D18 -1.39477 0.00010 0.00000 0.00152 0.00152 -1.39325 D19 0.39194 0.00006 0.00000 0.00067 0.00068 0.39262 D20 -0.90437 -0.00002 0.00000 -0.00072 -0.00072 -0.90509 D21 -3.03702 -0.00002 0.00000 -0.00054 -0.00054 -3.03756 D22 1.23397 -0.00003 0.00000 -0.00031 -0.00031 1.23365 D23 -3.05935 -0.00001 0.00000 -0.00006 -0.00007 -3.05941 D24 1.09119 -0.00001 0.00000 0.00012 0.00011 1.09130 D25 -0.92101 -0.00002 0.00000 0.00034 0.00034 -0.92066 D26 1.21586 0.00005 0.00000 -0.00017 -0.00017 1.21569 D27 -0.91679 0.00004 0.00000 0.00001 0.00001 -0.91678 D28 -2.92899 0.00003 0.00000 0.00024 0.00024 -2.92875 D29 -0.84890 -0.00002 0.00000 0.00085 0.00086 -0.84804 D30 -2.14001 0.00006 0.00000 -0.00270 -0.00271 -2.14272 D31 1.39471 -0.00010 0.00000 -0.00148 -0.00148 1.39324 D32 -0.39199 -0.00006 0.00000 -0.00064 -0.00064 -0.39263 D33 3.03719 0.00002 0.00000 0.00042 0.00042 3.03761 D34 -1.23379 0.00003 0.00000 0.00019 0.00019 -1.23361 D35 0.90454 0.00002 0.00000 0.00060 0.00060 0.90514 D36 0.91696 -0.00004 0.00000 -0.00014 -0.00014 0.91682 D37 2.92916 -0.00003 0.00000 -0.00036 -0.00037 2.92879 D38 -1.21569 -0.00005 0.00000 0.00004 0.00004 -1.21565 D39 -1.09102 0.00001 0.00000 -0.00024 -0.00024 -1.09126 D40 0.92118 0.00002 0.00000 -0.00047 -0.00047 0.92071 D41 3.05952 0.00001 0.00000 -0.00006 -0.00006 3.05946 D42 0.84905 0.00002 0.00000 -0.00097 -0.00097 0.84808 D43 -0.39384 -0.00008 0.00000 -0.00039 -0.00039 -0.39423 D44 -1.98091 0.00001 0.00000 -0.00374 -0.00374 -1.98465 D45 1.58416 -0.00009 0.00000 -0.00123 -0.00123 1.58293 D46 -0.00010 0.00000 0.00000 0.00007 0.00007 -0.00003 D47 1.78692 -0.00013 0.00000 -0.00193 -0.00194 1.78498 D48 -1.79847 -0.00001 0.00000 -0.00427 -0.00427 -1.80274 D49 -1.78708 0.00013 0.00000 0.00206 0.00206 -1.78502 D50 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D51 2.69774 0.00012 0.00000 -0.00229 -0.00229 2.69545 D52 1.79825 0.00001 0.00000 0.00443 0.00443 1.80268 D53 -2.69792 -0.00012 0.00000 0.00242 0.00242 -2.69550 D54 -0.00012 0.00000 0.00000 0.00008 0.00008 -0.00003 D55 0.39379 0.00008 0.00000 0.00042 0.00042 0.39422 D56 -1.58424 0.00009 0.00000 0.00129 0.00129 -1.58295 D57 1.98088 -0.00002 0.00000 0.00377 0.00377 1.98465 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.007565 0.001800 NO RMS Displacement 0.001917 0.001200 NO Predicted change in Energy=-2.690248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242015 0.698873 -0.316791 2 1 0 -1.811828 1.223042 -1.100789 3 6 0 -1.242218 -0.698498 -0.316809 4 1 0 -1.812185 -1.222479 -1.100821 5 6 0 -0.388479 1.414076 0.501622 6 1 0 -0.273543 2.498011 0.362064 7 1 0 -0.117355 1.047322 1.503482 8 6 0 -0.388891 -1.413971 0.501584 9 1 0 -0.117645 -1.047319 1.503448 10 1 0 -0.274266 -2.497935 0.361997 11 6 0 1.466542 -0.691735 -0.221939 12 1 0 1.993519 -1.241704 0.571997 13 1 0 1.333627 -1.241419 -1.165036 14 6 0 1.466745 0.691332 -0.221892 15 1 0 1.993872 1.241090 0.572091 16 1 0 1.334023 1.241118 -1.164958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101859 0.000000 3 C 1.397372 2.152068 0.000000 4 H 2.152067 2.445521 1.101859 0.000000 5 C 1.381969 2.151776 2.421088 3.397968 0.000000 6 H 2.153062 2.476248 3.408353 4.283632 1.098910 7 H 2.167872 3.111968 2.761642 3.847966 1.100790 8 C 2.421089 3.397968 1.381969 2.151775 2.828047 9 H 2.761641 3.847966 2.167873 3.111971 2.671230 10 H 3.408354 4.283633 2.153064 2.476251 3.916168 11 C 3.046156 3.896980 2.710430 3.435720 2.898117 12 H 3.876140 4.832582 3.399271 4.157171 3.568197 13 H 3.334395 3.996446 2.765725 3.146525 3.577017 14 C 2.710432 3.435726 3.046165 3.896996 2.118416 15 H 3.399275 4.157187 3.876135 4.832585 2.389662 16 H 2.765753 3.146557 3.334440 3.996505 2.403002 6 7 8 9 10 6 H 0.000000 7 H 1.852493 0.000000 8 C 3.916169 2.671235 0.000000 9 H 3.727791 2.094641 1.100790 0.000000 10 H 4.995947 3.727795 1.098909 1.852493 0.000000 11 C 3.680141 2.917212 2.118429 2.369187 2.575607 12 H 4.378255 3.250091 2.389667 2.315686 2.600974 13 H 4.347226 3.803245 2.403012 3.043793 2.548722 14 C 2.575596 2.369180 2.898121 2.917190 3.680146 15 H 2.600987 2.315667 3.568175 3.250038 4.378230 16 H 2.548695 3.043785 3.577051 3.803245 4.347264 11 12 13 14 15 11 C 0.000000 12 H 1.100229 0.000000 13 H 1.099660 1.858155 0.000000 14 C 1.383067 2.155082 2.154709 0.000000 15 H 2.155080 2.482794 3.101030 1.100229 0.000000 16 H 2.154708 3.101025 2.482537 1.099661 1.858155 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254819 0.698722 -0.286810 2 1 0 -1.841951 1.222812 -1.057977 3 6 0 -1.254863 -0.698650 -0.286805 4 1 0 -1.842029 -1.222709 -1.057967 5 6 0 -0.383412 1.414035 0.512449 6 1 0 -0.271726 2.497981 0.370359 7 1 0 -0.090079 1.047329 1.508050 8 6 0 -0.383501 -1.414012 0.512459 9 1 0 -0.090131 -1.047312 1.508051 10 1 0 -0.271879 -2.497966 0.370378 11 6 0 1.455335 -0.691576 -0.252073 12 1 0 1.999864 -1.241472 0.529980 13 1 0 1.301586 -1.241291 -1.191981 14 6 0 1.455381 0.691491 -0.252050 15 1 0 1.999935 1.241322 0.530031 16 1 0 1.301699 1.241246 -1.191946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764942 3.8600966 2.4552465 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 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 142.2070613891 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= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000175 -0.000027 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654461243 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077763 -0.000186779 -0.000119756 2 1 -0.000025790 -0.000005277 0.000035139 3 6 -0.000077635 0.000186370 -0.000119503 4 1 -0.000025823 0.000005241 0.000035202 5 6 0.000298022 0.000015811 -0.000036636 6 1 -0.000011105 -0.000002072 0.000005858 7 1 -0.000020630 0.000003062 -0.000005094 8 6 0.000298829 -0.000015149 -0.000037142 9 1 -0.000020841 -0.000003165 -0.000005292 10 1 -0.000011354 0.000002013 0.000005786 11 6 -0.000194262 -0.000239128 0.000116658 12 1 0.000053058 0.000009829 -0.000011204 13 1 -0.000022232 0.000000918 0.000015572 14 6 -0.000193290 0.000238905 0.000115833 15 1 0.000053687 -0.000009668 -0.000011216 16 1 -0.000022870 -0.000000912 0.000015796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298829 RMS 0.000104162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168888 RMS 0.000040398 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07095 0.00103 0.00736 0.00856 0.01133 Eigenvalues --- 0.01294 0.01425 0.01775 0.01985 0.02254 Eigenvalues --- 0.02444 0.02648 0.02669 0.02845 0.02968 Eigenvalues --- 0.03130 0.03765 0.03913 0.04606 0.04690 Eigenvalues --- 0.05014 0.05467 0.06017 0.06236 0.09081 Eigenvalues --- 0.11716 0.11776 0.15193 0.33980 0.34417 Eigenvalues --- 0.36435 0.37284 0.39410 0.40232 0.40234 Eigenvalues --- 0.40537 0.40814 0.41413 0.49595 0.62144 Eigenvalues --- 0.62894 0.74822 Eigenvectors required to have negative eigenvalues: R12 R8 D53 D51 D14 1 0.53445 0.53432 -0.16363 0.16320 -0.15484 D6 D11 D9 R16 A13 1 0.15475 -0.15387 0.15375 -0.12650 0.12502 RFO step: Lambda0=1.359472152D-06 Lambda=-1.02370955D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063427 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08221 -0.00001 0.00000 -0.00002 -0.00002 2.08219 R2 2.64065 -0.00012 0.00000 0.00023 0.00023 2.64088 R3 2.61154 0.00015 0.00000 -0.00022 -0.00022 2.61133 R4 2.08221 -0.00001 0.00000 -0.00002 -0.00002 2.08219 R5 2.61154 0.00015 0.00000 -0.00022 -0.00022 2.61133 R6 2.07664 0.00000 0.00000 -0.00003 -0.00003 2.07661 R7 2.08019 0.00000 0.00000 -0.00004 -0.00004 2.08015 R8 4.00323 -0.00017 0.00000 0.00179 0.00179 4.00501 R9 4.37598 -0.00003 0.00000 0.00043 0.00043 4.37641 R10 2.08019 0.00000 0.00000 -0.00004 -0.00004 2.08015 R11 2.07664 0.00000 0.00000 -0.00003 -0.00003 2.07661 R12 4.00325 -0.00017 0.00000 0.00177 0.00177 4.00502 R13 4.37601 -0.00003 0.00000 0.00040 0.00040 4.37641 R14 2.07913 0.00001 0.00000 0.00000 0.00000 2.07913 R15 2.07806 -0.00001 0.00000 -0.00004 -0.00004 2.07802 R16 2.61362 0.00017 0.00000 -0.00032 -0.00032 2.61330 R17 2.07913 0.00001 0.00000 0.00000 0.00000 2.07913 R18 2.07806 -0.00001 0.00000 -0.00004 -0.00004 2.07802 A1 2.06647 0.00000 0.00000 -0.00013 -0.00013 2.06634 A2 2.08814 0.00000 0.00000 0.00006 0.00006 2.08820 A3 2.11487 0.00000 0.00000 0.00021 0.00021 2.11507 A4 2.06647 0.00000 0.00000 -0.00013 -0.00013 2.06634 A5 2.11487 0.00000 0.00000 0.00021 0.00021 2.11508 A6 2.08814 0.00000 0.00000 0.00006 0.00006 2.08820 A7 2.09423 0.00000 0.00000 0.00017 0.00017 2.09440 A8 2.11610 -0.00001 0.00000 0.00005 0.00005 2.11615 A9 1.73358 0.00001 0.00000 0.00033 0.00033 1.73391 A10 2.00254 0.00000 0.00000 0.00008 0.00008 2.00262 A11 1.77374 0.00001 0.00000 0.00027 0.00027 1.77401 A12 1.55227 0.00001 0.00000 -0.00142 -0.00142 1.55085 A13 1.40059 -0.00001 0.00000 0.00128 0.00128 1.40187 A14 2.11611 -0.00001 0.00000 0.00005 0.00005 2.11615 A15 2.09424 0.00000 0.00000 0.00016 0.00016 2.09440 A16 1.73357 0.00001 0.00000 0.00034 0.00034 1.73391 A17 2.00254 0.00000 0.00000 0.00008 0.00008 2.00262 A18 1.55226 0.00001 0.00000 -0.00142 -0.00142 1.55084 A19 1.77374 0.00001 0.00000 0.00027 0.00027 1.77401 A20 1.40057 -0.00001 0.00000 0.00130 0.00130 1.40188 A21 1.57343 0.00005 0.00000 0.00074 0.00074 1.57416 A22 1.58743 -0.00003 0.00000 -0.00198 -0.00198 1.58544 A23 1.91883 0.00000 0.00000 0.00001 0.00001 1.91884 A24 2.01185 0.00000 0.00000 0.00014 0.00014 2.01199 A25 2.09413 -0.00002 0.00000 0.00009 0.00009 2.09422 A26 2.09430 0.00001 0.00000 0.00029 0.00029 2.09459 A27 1.38129 -0.00005 0.00000 -0.00072 -0.00072 1.38057 A28 1.91883 0.00000 0.00000 0.00000 0.00000 1.91884 A29 1.57343 0.00005 0.00000 0.00073 0.00073 1.57416 A30 1.58743 -0.00003 0.00000 -0.00197 -0.00197 1.58545 A31 2.09413 -0.00002 0.00000 0.00009 0.00009 2.09422 A32 2.09429 0.00001 0.00000 0.00029 0.00029 2.09459 A33 2.01185 0.00000 0.00000 0.00014 0.00014 2.01199 A34 1.38130 -0.00005 0.00000 -0.00073 -0.00073 1.38057 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96379 0.00002 0.00000 0.00087 0.00087 2.96467 D3 -2.96380 -0.00002 0.00000 -0.00087 -0.00087 -2.96466 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01049 0.00000 0.00000 -0.00064 -0.00064 -0.01113 D6 2.71639 -0.00003 0.00000 0.00022 0.00022 2.71661 D7 -1.91824 -0.00002 0.00000 -0.00125 -0.00125 -1.91949 D8 2.95113 0.00001 0.00000 0.00022 0.00022 2.95136 D9 -0.60517 -0.00002 0.00000 0.00108 0.00108 -0.60409 D10 1.04338 -0.00001 0.00000 -0.00039 -0.00039 1.04299 D11 0.60515 0.00002 0.00000 -0.00107 -0.00107 0.60408 D12 -2.95113 -0.00001 0.00000 -0.00022 -0.00022 -2.95135 D13 -1.04338 0.00000 0.00000 0.00039 0.00039 -1.04299 D14 -2.71641 0.00003 0.00000 -0.00021 -0.00021 -2.71662 D15 0.01049 0.00000 0.00000 0.00064 0.00064 0.01113 D16 1.91824 0.00002 0.00000 0.00126 0.00126 1.91949 D17 2.14272 0.00002 0.00000 -0.00055 -0.00055 2.14217 D18 -1.39325 -0.00001 0.00000 0.00028 0.00028 -1.39296 D19 0.39262 0.00001 0.00000 -0.00008 -0.00008 0.39254 D20 -0.90509 0.00000 0.00000 0.00042 0.00042 -0.90467 D21 -3.03756 0.00000 0.00000 0.00000 0.00000 -3.03756 D22 1.23365 0.00000 0.00000 -0.00013 -0.00013 1.23352 D23 -3.05941 0.00000 0.00000 0.00003 0.00003 -3.05938 D24 1.09130 0.00000 0.00000 -0.00038 -0.00038 1.09092 D25 -0.92066 0.00000 0.00000 -0.00052 -0.00052 -0.92118 D26 1.21569 -0.00001 0.00000 0.00024 0.00024 1.21593 D27 -0.91678 -0.00001 0.00000 -0.00018 -0.00018 -0.91696 D28 -2.92875 -0.00001 0.00000 -0.00031 -0.00031 -2.92906 D29 -0.84804 0.00002 0.00000 -0.00043 -0.00043 -0.84847 D30 -2.14272 -0.00002 0.00000 0.00056 0.00056 -2.14216 D31 1.39324 0.00001 0.00000 -0.00027 -0.00027 1.39297 D32 -0.39263 -0.00001 0.00000 0.00009 0.00009 -0.39254 D33 3.03761 0.00000 0.00000 -0.00006 -0.00006 3.03755 D34 -1.23361 0.00000 0.00000 0.00007 0.00007 -1.23354 D35 0.90514 0.00000 0.00000 -0.00048 -0.00048 0.90466 D36 0.91682 0.00001 0.00000 0.00012 0.00012 0.91694 D37 2.92879 0.00001 0.00000 0.00025 0.00025 2.92905 D38 -1.21565 0.00001 0.00000 -0.00030 -0.00030 -1.21594 D39 -1.09126 0.00000 0.00000 0.00032 0.00032 -1.09093 D40 0.92071 0.00000 0.00000 0.00046 0.00046 0.92117 D41 3.05946 0.00000 0.00000 -0.00009 -0.00009 3.05936 D42 0.84808 -0.00002 0.00000 0.00037 0.00037 0.84845 D43 -0.39423 -0.00001 0.00000 -0.00004 -0.00004 -0.39426 D44 -1.98465 0.00000 0.00000 0.00181 0.00181 -1.98285 D45 1.58293 0.00001 0.00000 0.00046 0.00046 1.58339 D46 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D47 1.78498 0.00005 0.00000 0.00100 0.00100 1.78598 D48 -1.80274 0.00003 0.00000 0.00238 0.00238 -1.80036 D49 -1.78502 -0.00005 0.00000 -0.00094 -0.00094 -1.78597 D50 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D51 2.69545 -0.00002 0.00000 0.00140 0.00140 2.69685 D52 1.80268 -0.00003 0.00000 -0.00231 -0.00231 1.80037 D53 -2.69550 0.00002 0.00000 -0.00135 -0.00135 -2.69685 D54 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D55 0.39422 0.00001 0.00000 0.00005 0.00005 0.39427 D56 -1.58295 -0.00001 0.00000 -0.00043 -0.00043 -1.58338 D57 1.98465 0.00000 0.00000 -0.00178 -0.00178 1.98286 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002200 0.001800 NO RMS Displacement 0.000634 0.001200 YES Predicted change in Energy= 1.678940D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242167 0.698938 -0.317044 2 1 0 -1.812677 1.222978 -1.100606 3 6 0 -1.242371 -0.698554 -0.317072 4 1 0 -1.813032 -1.222396 -1.100657 5 6 0 -0.388832 1.414323 0.501225 6 1 0 -0.274098 2.498280 0.361797 7 1 0 -0.116857 1.047304 1.502733 8 6 0 -0.389246 -1.414222 0.501170 9 1 0 -0.117162 -1.047324 1.502692 10 1 0 -0.274825 -2.498206 0.361695 11 6 0 1.467469 -0.691651 -0.221478 12 1 0 1.994680 -1.241688 0.572254 13 1 0 1.332981 -1.241624 -1.164162 14 6 0 1.467666 0.691248 -0.221458 15 1 0 1.995036 1.241111 0.572288 16 1 0 1.333339 1.241284 -1.164128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101848 0.000000 3 C 1.397492 2.152083 0.000000 4 H 2.152082 2.445374 1.101848 0.000000 5 C 1.381854 2.151700 2.421237 3.398037 0.000000 6 H 2.153048 2.476337 3.408543 4.283750 1.098893 7 H 2.167780 3.111919 2.761610 3.847880 1.100769 8 C 2.421238 3.398038 1.381855 2.151699 2.828545 9 H 2.761613 3.847883 2.167782 3.111921 2.671413 10 H 3.408543 4.283751 2.153048 2.476337 3.916676 11 C 3.047130 3.898465 2.711534 3.437489 2.898842 12 H 3.877378 4.834150 3.400646 4.159047 3.569394 13 H 3.333884 3.996683 2.764945 3.146712 3.576620 14 C 2.711529 3.437483 3.047128 3.898461 2.119362 15 H 3.400639 4.159036 3.877378 4.834148 2.391208 16 H 2.764945 3.146710 3.333879 3.996673 2.401919 6 7 8 9 10 6 H 0.000000 7 H 1.852509 0.000000 8 C 3.916676 2.671410 0.000000 9 H 3.727945 2.094627 1.100769 0.000000 10 H 4.996486 3.727943 1.098893 1.852509 0.000000 11 C 3.680887 2.916668 2.119367 2.368612 2.576687 12 H 4.379384 3.250209 2.391218 2.315895 2.602657 13 H 4.347199 3.801783 2.401913 3.041839 2.547995 14 C 2.576683 2.368612 2.898847 2.916677 3.680890 15 H 2.602642 2.315897 3.569405 3.250226 4.379396 16 H 2.548007 3.041848 3.576622 3.801790 4.347196 11 12 13 14 15 11 C 0.000000 12 H 1.100228 0.000000 13 H 1.099641 1.858221 0.000000 14 C 1.382899 2.154985 2.154722 0.000000 15 H 2.154986 2.482799 3.101218 1.100228 0.000000 16 H 2.154721 3.101217 2.482908 1.099642 1.858221 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255180 0.698759 -0.286582 2 1 0 -1.843274 1.222707 -1.057096 3 6 0 -1.255194 -0.698733 -0.286584 4 1 0 -1.843297 -1.222667 -1.057102 5 6 0 -0.383719 1.414274 0.512239 6 1 0 -0.272304 2.498244 0.370244 7 1 0 -0.089193 1.047310 1.507368 8 6 0 -0.383750 -1.414271 0.512235 9 1 0 -0.089215 -1.047318 1.507366 10 1 0 -0.272353 -2.498242 0.370234 11 6 0 1.456110 -0.691462 -0.252082 12 1 0 2.001149 -1.241413 0.529576 13 1 0 1.300488 -1.241470 -1.191488 14 6 0 1.456120 0.691437 -0.252087 15 1 0 2.001168 1.241387 0.529564 16 1 0 1.300509 1.241438 -1.191499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765026 3.8579278 2.4539039 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 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 142.1978579047 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= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000079 -0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654661539 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021073 0.000021652 0.000007639 2 1 0.000002020 -0.000002503 0.000002499 3 6 0.000021220 -0.000022027 0.000007814 4 1 0.000001985 0.000002468 0.000002540 5 6 -0.000033468 0.000001923 0.000015297 6 1 0.000003625 -0.000007490 -0.000003793 7 1 -0.000000821 0.000000681 -0.000001015 8 6 -0.000033267 -0.000001479 0.000015174 9 1 -0.000001028 -0.000000654 -0.000001163 10 1 0.000003524 0.000007454 -0.000003761 11 6 0.000021674 0.000021387 -0.000020502 12 1 -0.000020701 0.000000458 -0.000000740 13 1 0.000006471 0.000003124 0.000000600 14 6 0.000021939 -0.000021480 -0.000020775 15 1 -0.000020364 -0.000000483 -0.000000618 16 1 0.000006119 -0.000003031 0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033468 RMS 0.000013334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025994 RMS 0.000005972 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07289 0.00103 0.00759 0.00856 0.01133 Eigenvalues --- 0.01349 0.01425 0.01863 0.01985 0.02254 Eigenvalues --- 0.02458 0.02648 0.02663 0.02968 0.03130 Eigenvalues --- 0.03199 0.03765 0.03964 0.04655 0.04690 Eigenvalues --- 0.05014 0.05447 0.06081 0.06236 0.09080 Eigenvalues --- 0.11715 0.11773 0.15193 0.33981 0.34417 Eigenvalues --- 0.36462 0.37284 0.39421 0.40215 0.40234 Eigenvalues --- 0.40537 0.40814 0.41413 0.49706 0.62152 Eigenvalues --- 0.62894 0.74926 Eigenvectors required to have negative eigenvalues: R8 R12 D53 D51 D9 1 0.52775 0.52775 -0.17094 0.17089 0.15763 D11 D6 D14 D57 D44 1 -0.15763 0.15093 -0.15090 -0.13387 0.13379 RFO step: Lambda0=1.253079781D-08 Lambda=-4.39825800D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012650 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R2 2.64088 0.00001 0.00000 -0.00003 -0.00003 2.64085 R3 2.61133 -0.00003 0.00000 0.00001 0.00001 2.61134 R4 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R5 2.61133 -0.00003 0.00000 0.00001 0.00001 2.61134 R6 2.07661 -0.00001 0.00000 -0.00001 -0.00001 2.07660 R7 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R8 4.00501 0.00001 0.00000 -0.00018 -0.00018 4.00483 R9 4.37641 0.00000 0.00000 -0.00029 -0.00029 4.37612 R10 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R11 2.07661 -0.00001 0.00000 -0.00001 -0.00001 2.07660 R12 4.00502 0.00001 0.00000 -0.00019 -0.00019 4.00483 R13 4.37641 0.00000 0.00000 -0.00028 -0.00028 4.37613 R14 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07911 R15 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R16 2.61330 -0.00002 0.00000 0.00003 0.00003 2.61333 R17 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07911 R18 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 A1 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A2 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A3 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A4 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A5 2.11508 0.00000 0.00000 -0.00001 -0.00001 2.11507 A6 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A7 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A8 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A9 1.73391 -0.00001 0.00000 -0.00015 -0.00015 1.73376 A10 2.00262 0.00000 0.00000 0.00002 0.00002 2.00264 A11 1.77401 0.00000 0.00000 -0.00005 -0.00005 1.77396 A12 1.55085 0.00000 0.00000 0.00022 0.00022 1.55107 A13 1.40187 0.00000 0.00000 -0.00020 -0.00020 1.40167 A14 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A15 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A16 1.73391 -0.00001 0.00000 -0.00015 -0.00015 1.73376 A17 2.00262 0.00000 0.00000 0.00002 0.00002 2.00264 A18 1.55084 0.00000 0.00000 0.00023 0.00023 1.55107 A19 1.77401 0.00000 0.00000 -0.00005 -0.00005 1.77396 A20 1.40188 0.00000 0.00000 -0.00022 -0.00022 1.40166 A21 1.57416 -0.00001 0.00000 -0.00028 -0.00028 1.57389 A22 1.58544 0.00001 0.00000 0.00031 0.00031 1.58575 A23 1.91884 0.00000 0.00000 0.00001 0.00001 1.91884 A24 2.01199 0.00000 0.00000 0.00000 0.00000 2.01200 A25 2.09422 0.00000 0.00000 0.00002 0.00002 2.09424 A26 2.09459 0.00000 0.00000 -0.00004 -0.00004 2.09455 A27 1.38057 0.00001 0.00000 0.00025 0.00025 1.38083 A28 1.91884 0.00000 0.00000 0.00001 0.00001 1.91885 A29 1.57416 -0.00001 0.00000 -0.00027 -0.00027 1.57389 A30 1.58545 0.00001 0.00000 0.00030 0.00030 1.58575 A31 2.09422 0.00000 0.00000 0.00001 0.00001 2.09424 A32 2.09459 0.00000 0.00000 -0.00003 -0.00003 2.09455 A33 2.01199 0.00000 0.00000 0.00000 0.00000 2.01200 A34 1.38057 0.00001 0.00000 0.00025 0.00025 1.38083 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96467 0.00000 0.00000 -0.00002 -0.00002 2.96464 D3 -2.96466 0.00000 0.00000 0.00002 0.00002 -2.96465 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01113 0.00000 0.00000 -0.00003 -0.00003 -0.01116 D6 2.71661 0.00000 0.00000 -0.00004 -0.00004 2.71658 D7 -1.91949 0.00000 0.00000 0.00013 0.00013 -1.91936 D8 2.95136 0.00000 0.00000 -0.00005 -0.00005 2.95130 D9 -0.60409 0.00000 0.00000 -0.00006 -0.00006 -0.60415 D10 1.04299 0.00000 0.00000 0.00011 0.00011 1.04310 D11 0.60408 0.00000 0.00000 0.00006 0.00006 0.60414 D12 -2.95135 0.00000 0.00000 0.00005 0.00005 -2.95130 D13 -1.04299 0.00000 0.00000 -0.00011 -0.00011 -1.04311 D14 -2.71662 0.00000 0.00000 0.00004 0.00004 -2.71658 D15 0.01113 0.00000 0.00000 0.00003 0.00003 0.01116 D16 1.91949 0.00000 0.00000 -0.00013 -0.00013 1.91936 D17 2.14217 -0.00001 0.00000 -0.00002 -0.00002 2.14215 D18 -1.39296 0.00000 0.00000 -0.00003 -0.00003 -1.39300 D19 0.39254 0.00000 0.00000 0.00002 0.00002 0.39257 D20 -0.90467 0.00000 0.00000 -0.00008 -0.00008 -0.90475 D21 -3.03756 0.00000 0.00000 0.00002 0.00002 -3.03754 D22 1.23352 0.00000 0.00000 0.00002 0.00002 1.23354 D23 -3.05938 0.00000 0.00000 0.00001 0.00001 -3.05937 D24 1.09092 0.00000 0.00000 0.00011 0.00011 1.09103 D25 -0.92118 0.00000 0.00000 0.00011 0.00011 -0.92107 D26 1.21593 0.00000 0.00000 -0.00005 -0.00005 1.21588 D27 -0.91696 0.00000 0.00000 0.00005 0.00005 -0.91691 D28 -2.92906 0.00000 0.00000 0.00005 0.00005 -2.92902 D29 -0.84847 0.00000 0.00000 0.00003 0.00003 -0.84844 D30 -2.14216 0.00001 0.00000 0.00001 0.00001 -2.14215 D31 1.39297 0.00000 0.00000 0.00002 0.00002 1.39299 D32 -0.39254 0.00000 0.00000 -0.00003 -0.00003 -0.39257 D33 3.03755 0.00000 0.00000 0.00000 0.00000 3.03755 D34 -1.23354 0.00000 0.00000 0.00000 0.00000 -1.23353 D35 0.90466 0.00000 0.00000 0.00010 0.00010 0.90476 D36 0.91694 0.00000 0.00000 -0.00002 -0.00002 0.91692 D37 2.92905 0.00000 0.00000 -0.00002 -0.00002 2.92903 D38 -1.21594 0.00000 0.00000 0.00008 0.00008 -1.21587 D39 -1.09093 0.00000 0.00000 -0.00009 -0.00009 -1.09102 D40 0.92117 0.00000 0.00000 -0.00009 -0.00009 0.92108 D41 3.05936 0.00000 0.00000 0.00001 0.00001 3.05938 D42 0.84845 0.00000 0.00000 -0.00001 -0.00001 0.84845 D43 -0.39426 0.00000 0.00000 0.00000 0.00000 -0.39427 D44 -1.98285 0.00000 0.00000 -0.00022 -0.00022 -1.98307 D45 1.58339 0.00000 0.00000 -0.00016 -0.00016 1.58323 D46 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D47 1.78598 -0.00001 0.00000 -0.00034 -0.00034 1.78564 D48 -1.80036 -0.00001 0.00000 -0.00038 -0.00038 -1.80074 D49 -1.78597 0.00001 0.00000 0.00032 0.00032 -1.78565 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.69685 0.00000 0.00000 -0.00005 -0.00005 2.69680 D52 1.80037 0.00001 0.00000 0.00037 0.00037 1.80074 D53 -2.69685 0.00000 0.00000 0.00005 0.00005 -2.69680 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 0.39427 0.00000 0.00000 -0.00001 -0.00001 0.39426 D56 -1.58338 0.00000 0.00000 0.00015 0.00015 -1.58323 D57 1.98286 0.00000 0.00000 0.00020 0.00020 1.98306 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000571 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-1.572590D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1008 -DE/DX = 0.0 ! ! R8 R(5,14) 2.1194 -DE/DX = 0.0 ! ! R9 R(7,15) 2.3159 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1194 -DE/DX = 0.0 ! ! R13 R(9,12) 2.3159 -DE/DX = 0.0 ! ! R14 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3927 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6449 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1849 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3926 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.1849 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6449 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.0004 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.2466 -DE/DX = 0.0 ! ! A9 A(1,5,14) 99.3457 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.7419 -DE/DX = 0.0 ! ! A11 A(6,5,14) 101.6431 -DE/DX = 0.0 ! ! A12 A(7,5,14) 88.8571 -DE/DX = 0.0 ! ! A13 A(5,7,15) 80.3212 -DE/DX = 0.0 ! ! A14 A(3,8,9) 121.2467 -DE/DX = 0.0 ! ! A15 A(3,8,10) 120.0004 -DE/DX = 0.0 ! ! A16 A(3,8,11) 99.3457 -DE/DX = 0.0 ! ! A17 A(9,8,10) 114.7419 -DE/DX = 0.0 ! ! A18 A(9,8,11) 88.8568 -DE/DX = 0.0 ! ! A19 A(10,8,11) 101.6431 -DE/DX = 0.0 ! ! A20 A(8,9,12) 80.3218 -DE/DX = 0.0 ! ! A21 A(8,11,12) 90.1929 -DE/DX = 0.0 ! ! A22 A(8,11,13) 90.8391 -DE/DX = 0.0 ! ! A23 A(8,11,14) 109.9413 -DE/DX = 0.0 ! ! A24 A(12,11,13) 115.2788 -DE/DX = 0.0 ! ! A25 A(12,11,14) 119.9901 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.0111 -DE/DX = 0.0 ! ! A27 A(9,12,11) 79.101 -DE/DX = 0.0 ! ! A28 A(5,14,11) 109.9412 -DE/DX = 0.0 ! ! A29 A(5,14,15) 90.1927 -DE/DX = 0.0 ! ! A30 A(5,14,16) 90.8397 -DE/DX = 0.0 ! ! A31 A(11,14,15) 119.9902 -DE/DX = 0.0 ! ! A32 A(11,14,16) 120.011 -DE/DX = 0.0 ! ! A33 A(15,14,16) 115.2787 -DE/DX = 0.0 ! ! A34 A(7,15,14) 79.1009 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 169.863 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -169.8627 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.6376 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 155.6506 -DE/DX = 0.0 ! ! D7 D(2,1,5,14) -109.9787 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 169.1002 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -34.6116 -DE/DX = 0.0 ! ! D10 D(3,1,5,14) 59.7591 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) 34.6114 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) -169.1 -DE/DX = 0.0 ! ! D13 D(1,3,8,11) -59.759 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) -155.6507 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) 0.6379 -DE/DX = 0.0 ! ! D16 D(4,3,8,11) 109.9789 -DE/DX = 0.0 ! ! D17 D(1,5,7,15) 122.7371 -DE/DX = 0.0 ! ! D18 D(6,5,7,15) -79.811 -DE/DX = 0.0 ! ! D19 D(14,5,7,15) 22.491 -DE/DX = 0.0 ! ! D20 D(1,5,14,11) -51.8341 -DE/DX = 0.0 ! ! D21 D(1,5,14,15) -174.0394 -DE/DX = 0.0 ! ! D22 D(1,5,14,16) 70.6756 -DE/DX = 0.0 ! ! D23 D(6,5,14,11) -175.2895 -DE/DX = 0.0 ! ! D24 D(6,5,14,15) 62.5051 -DE/DX = 0.0 ! ! D25 D(6,5,14,16) -52.7799 -DE/DX = 0.0 ! ! D26 D(7,5,14,11) 69.6675 -DE/DX = 0.0 ! ! D27 D(7,5,14,15) -52.5379 -DE/DX = 0.0 ! ! D28 D(7,5,14,16) -167.8228 -DE/DX = 0.0 ! ! D29 D(5,7,15,14) -48.6135 -DE/DX = 0.0 ! ! D30 D(3,8,9,12) -122.7366 -DE/DX = 0.0 ! ! D31 D(10,8,9,12) 79.8111 -DE/DX = 0.0 ! ! D32 D(11,8,9,12) -22.4907 -DE/DX = 0.0 ! ! D33 D(3,8,11,12) 174.0386 -DE/DX = 0.0 ! ! D34 D(3,8,11,13) -70.6764 -DE/DX = 0.0 ! ! D35 D(3,8,11,14) 51.8332 -DE/DX = 0.0 ! ! D36 D(9,8,11,12) 52.537 -DE/DX = 0.0 ! ! D37 D(9,8,11,13) 167.822 -DE/DX = 0.0 ! ! D38 D(9,8,11,14) -69.6684 -DE/DX = 0.0 ! ! D39 D(10,8,11,12) -62.5059 -DE/DX = 0.0 ! ! D40 D(10,8,11,13) 52.7791 -DE/DX = 0.0 ! ! D41 D(10,8,11,14) 175.2887 -DE/DX = 0.0 ! ! D42 D(8,9,12,11) 48.6128 -DE/DX = 0.0 ! ! D43 D(8,11,12,9) -22.5897 -DE/DX = 0.0 ! ! D44 D(13,11,12,9) -113.6088 -DE/DX = 0.0 ! ! D45 D(14,11,12,9) 90.7215 -DE/DX = 0.0 ! ! D46 D(8,11,14,5) 0.0005 -DE/DX = 0.0 ! ! D47 D(8,11,14,15) 102.3289 -DE/DX = 0.0 ! ! D48 D(8,11,14,16) -103.1533 -DE/DX = 0.0 ! ! D49 D(12,11,14,5) -102.3283 -DE/DX = 0.0 ! ! D50 D(12,11,14,15) 0.0002 -DE/DX = 0.0 ! ! D51 D(12,11,14,16) 154.518 -DE/DX = 0.0 ! ! D52 D(13,11,14,5) 103.1535 -DE/DX = 0.0 ! ! D53 D(13,11,14,15) -154.518 -DE/DX = 0.0 ! ! D54 D(13,11,14,16) -0.0002 -DE/DX = 0.0 ! ! D55 D(5,14,15,7) 22.59 -DE/DX = 0.0 ! ! D56 D(11,14,15,7) -90.721 -DE/DX = 0.0 ! ! D57 D(16,14,15,7) 113.6097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242167 0.698938 -0.317044 2 1 0 -1.812677 1.222978 -1.100606 3 6 0 -1.242371 -0.698554 -0.317072 4 1 0 -1.813032 -1.222396 -1.100657 5 6 0 -0.388832 1.414323 0.501225 6 1 0 -0.274098 2.498280 0.361797 7 1 0 -0.116857 1.047304 1.502733 8 6 0 -0.389246 -1.414222 0.501170 9 1 0 -0.117162 -1.047324 1.502692 10 1 0 -0.274825 -2.498206 0.361695 11 6 0 1.467469 -0.691651 -0.221478 12 1 0 1.994680 -1.241688 0.572254 13 1 0 1.332981 -1.241624 -1.164162 14 6 0 1.467666 0.691248 -0.221458 15 1 0 1.995036 1.241111 0.572288 16 1 0 1.333339 1.241284 -1.164128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101848 0.000000 3 C 1.397492 2.152083 0.000000 4 H 2.152082 2.445374 1.101848 0.000000 5 C 1.381854 2.151700 2.421237 3.398037 0.000000 6 H 2.153048 2.476337 3.408543 4.283750 1.098893 7 H 2.167780 3.111919 2.761610 3.847880 1.100769 8 C 2.421238 3.398038 1.381855 2.151699 2.828545 9 H 2.761613 3.847883 2.167782 3.111921 2.671413 10 H 3.408543 4.283751 2.153048 2.476337 3.916676 11 C 3.047130 3.898465 2.711534 3.437489 2.898842 12 H 3.877378 4.834150 3.400646 4.159047 3.569394 13 H 3.333884 3.996683 2.764945 3.146712 3.576620 14 C 2.711529 3.437483 3.047128 3.898461 2.119362 15 H 3.400639 4.159036 3.877378 4.834148 2.391208 16 H 2.764945 3.146710 3.333879 3.996673 2.401919 6 7 8 9 10 6 H 0.000000 7 H 1.852509 0.000000 8 C 3.916676 2.671410 0.000000 9 H 3.727945 2.094627 1.100769 0.000000 10 H 4.996486 3.727943 1.098893 1.852509 0.000000 11 C 3.680887 2.916668 2.119367 2.368612 2.576687 12 H 4.379384 3.250209 2.391218 2.315895 2.602657 13 H 4.347199 3.801783 2.401913 3.041839 2.547995 14 C 2.576683 2.368612 2.898847 2.916677 3.680890 15 H 2.602642 2.315897 3.569405 3.250226 4.379396 16 H 2.548007 3.041848 3.576622 3.801790 4.347196 11 12 13 14 15 11 C 0.000000 12 H 1.100228 0.000000 13 H 1.099641 1.858221 0.000000 14 C 1.382899 2.154985 2.154722 0.000000 15 H 2.154986 2.482799 3.101218 1.100228 0.000000 16 H 2.154721 3.101217 2.482908 1.099642 1.858221 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255180 0.698759 -0.286582 2 1 0 -1.843274 1.222707 -1.057096 3 6 0 -1.255194 -0.698733 -0.286584 4 1 0 -1.843297 -1.222667 -1.057102 5 6 0 -0.383719 1.414274 0.512239 6 1 0 -0.272304 2.498244 0.370244 7 1 0 -0.089193 1.047310 1.507368 8 6 0 -0.383750 -1.414271 0.512235 9 1 0 -0.089215 -1.047318 1.507366 10 1 0 -0.272353 -2.498242 0.370234 11 6 0 1.456110 -0.691462 -0.252082 12 1 0 2.001149 -1.241413 0.529576 13 1 0 1.300488 -1.241470 -1.191488 14 6 0 1.456120 0.691437 -0.252087 15 1 0 2.001168 1.241387 0.529564 16 1 0 1.300509 1.241438 -1.191499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765026 3.8579278 2.4539039 ********************************************************************** 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 -- -1.36474 -1.17081 -1.10551 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53129 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46889 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15320 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165113 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878540 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165113 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878540 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169160 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897612 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890067 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169161 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890066 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897612 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212144 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895376 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891989 0.000000 0.000000 0.000000 14 C 0.000000 4.212143 0.000000 0.000000 15 H 0.000000 0.000000 0.895376 0.000000 16 H 0.000000 0.000000 0.000000 0.891989 Mulliken charges: 1 1 C -0.165113 2 H 0.121460 3 C -0.165113 4 H 0.121460 5 C -0.169160 6 H 0.102388 7 H 0.109933 8 C -0.169161 9 H 0.109934 10 H 0.102388 11 C -0.212144 12 H 0.104624 13 H 0.108011 14 C -0.212143 15 H 0.104624 16 H 0.108011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043653 3 C -0.043653 5 C 0.043161 8 C 0.043160 11 C 0.000492 14 C 0.000493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1264 Tot= 0.5604 N-N= 1.421978579047D+02 E-N=-2.403635418545D+02 KE=-2.140078822111D+01 1\1\GINC-CX1-1-11-1\FTS\RAM1\ZDO\C6H10\SCAN-USER-1\03-Dec-2015\0\\# op t=(calcfc,ts,noeigen) freq ram1 scrf=check geom=connectivity\\Title Ca rd Required\\0,1\C,-1.2421672142,0.6989381342,-0.3170441352\H,-1.81267 72642,1.2229782395,-1.1006059324\C,-1.2423705341,-0.6985537045,-0.3170 722543\H,-1.8130315332,-1.2223955367,-1.1006567961\C,-0.3888320492,1.4 14323311,0.5012253221\H,-0.2740980592,2.4982801434,0.3617974784\H,-0.1 168565646,1.047303732,1.5027328946\C,-0.3892460685,-1.4142217351,0.501 1697007\H,-0.1171622149,-1.0473235386,1.502692412\H,-0.274824927,-2.49 82055295,0.361695267\C,1.4674689448,-0.691651448,-0.2214778051\H,1.994 6799703,-1.2416879504,0.5722538392\H,1.3329810611,-1.2416242516,-1.164 1622727\C,1.4676660283,0.6912476062,-0.2214576216\H,1.9950357617,1.241 1114066,0.5722880105\H,1.3333386628,1.2412841215,-1.164128107\\Version =ES64L-G09RevD.01\State=1-A\HF=0.1116547\RMSD=5.243e-09\RMSF=1.333e-05 \Dipole=0.2136317,-0.0000306,0.0545622\PG=C01 [X(C6H10)]\\@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 7.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 3 05:41:11 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2421672142,0.6989381342,-0.3170441352 H,0,-1.8126772642,1.2229782395,-1.1006059324 C,0,-1.2423705341,-0.6985537045,-0.3170722543 H,0,-1.8130315332,-1.2223955367,-1.1006567961 C,0,-0.3888320492,1.414323311,0.5012253221 H,0,-0.2740980592,2.4982801434,0.3617974784 H,0,-0.1168565646,1.047303732,1.5027328946 C,0,-0.3892460685,-1.4142217351,0.5011697007 H,0,-0.1171622149,-1.0473235386,1.502692412 H,0,-0.274824927,-2.4982055295,0.361695267 C,0,1.4674689448,-0.691651448,-0.2214778051 H,0,1.9946799703,-1.2416879504,0.5722538392 H,0,1.3329810611,-1.2416242516,-1.1641622727 C,0,1.4676660283,0.6912476062,-0.2214576216 H,0,1.9950357617,1.2411114066,0.5722880105 H,0,1.3333386628,1.2412841215,-1.164128107 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1008 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.1194 calculate D2E/DX2 analytically ! ! R9 R(7,15) 2.3159 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1194 calculate D2E/DX2 analytically ! ! R13 R(9,12) 2.3159 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1002 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3927 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6449 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.1849 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3926 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 121.1849 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 119.6449 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.0004 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 121.2466 calculate D2E/DX2 analytically ! ! A9 A(1,5,14) 99.3457 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 114.7419 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 101.6431 calculate D2E/DX2 analytically ! ! A12 A(7,5,14) 88.8571 calculate D2E/DX2 analytically ! ! A13 A(5,7,15) 80.3212 calculate D2E/DX2 analytically ! ! A14 A(3,8,9) 121.2467 calculate D2E/DX2 analytically ! ! A15 A(3,8,10) 120.0004 calculate D2E/DX2 analytically ! ! A16 A(3,8,11) 99.3457 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 114.7419 calculate D2E/DX2 analytically ! ! A18 A(9,8,11) 88.8568 calculate D2E/DX2 analytically ! ! A19 A(10,8,11) 101.6431 calculate D2E/DX2 analytically ! ! A20 A(8,9,12) 80.3218 calculate D2E/DX2 analytically ! ! A21 A(8,11,12) 90.1929 calculate D2E/DX2 analytically ! ! A22 A(8,11,13) 90.8391 calculate D2E/DX2 analytically ! ! A23 A(8,11,14) 109.9413 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 115.2788 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 119.9901 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 120.0111 calculate D2E/DX2 analytically ! ! A27 A(9,12,11) 79.101 calculate D2E/DX2 analytically ! ! A28 A(5,14,11) 109.9412 calculate D2E/DX2 analytically ! ! A29 A(5,14,15) 90.1927 calculate D2E/DX2 analytically ! ! A30 A(5,14,16) 90.8397 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 119.9902 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 120.011 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 115.2787 calculate D2E/DX2 analytically ! ! A34 A(7,15,14) 79.1009 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 169.863 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -169.8627 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -0.6376 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 155.6506 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,14) -109.9787 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 169.1002 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -34.6116 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,14) 59.7591 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) 34.6114 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) -169.1 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,11) -59.759 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) -155.6507 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) 0.6379 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,11) 109.9789 calculate D2E/DX2 analytically ! ! D17 D(1,5,7,15) 122.7371 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,15) -79.811 calculate D2E/DX2 analytically ! ! D19 D(14,5,7,15) 22.491 calculate D2E/DX2 analytically ! ! D20 D(1,5,14,11) -51.8341 calculate D2E/DX2 analytically ! ! D21 D(1,5,14,15) -174.0394 calculate D2E/DX2 analytically ! ! D22 D(1,5,14,16) 70.6756 calculate D2E/DX2 analytically ! ! D23 D(6,5,14,11) -175.2895 calculate D2E/DX2 analytically ! ! D24 D(6,5,14,15) 62.5051 calculate D2E/DX2 analytically ! ! D25 D(6,5,14,16) -52.7799 calculate D2E/DX2 analytically ! ! D26 D(7,5,14,11) 69.6675 calculate D2E/DX2 analytically ! ! D27 D(7,5,14,15) -52.5379 calculate D2E/DX2 analytically ! ! D28 D(7,5,14,16) -167.8228 calculate D2E/DX2 analytically ! ! D29 D(5,7,15,14) -48.6135 calculate D2E/DX2 analytically ! ! D30 D(3,8,9,12) -122.7366 calculate D2E/DX2 analytically ! ! D31 D(10,8,9,12) 79.8111 calculate D2E/DX2 analytically ! ! D32 D(11,8,9,12) -22.4907 calculate D2E/DX2 analytically ! ! D33 D(3,8,11,12) 174.0386 calculate D2E/DX2 analytically ! ! D34 D(3,8,11,13) -70.6764 calculate D2E/DX2 analytically ! ! D35 D(3,8,11,14) 51.8332 calculate D2E/DX2 analytically ! ! D36 D(9,8,11,12) 52.537 calculate D2E/DX2 analytically ! ! D37 D(9,8,11,13) 167.822 calculate D2E/DX2 analytically ! ! D38 D(9,8,11,14) -69.6684 calculate D2E/DX2 analytically ! ! D39 D(10,8,11,12) -62.5059 calculate D2E/DX2 analytically ! ! D40 D(10,8,11,13) 52.7791 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,14) 175.2887 calculate D2E/DX2 analytically ! ! D42 D(8,9,12,11) 48.6128 calculate D2E/DX2 analytically ! ! D43 D(8,11,12,9) -22.5897 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,9) -113.6088 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,9) 90.7215 calculate D2E/DX2 analytically ! ! D46 D(8,11,14,5) 0.0005 calculate D2E/DX2 analytically ! ! D47 D(8,11,14,15) 102.3289 calculate D2E/DX2 analytically ! ! D48 D(8,11,14,16) -103.1533 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,5) -102.3283 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,15) 0.0002 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,16) 154.518 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,5) 103.1535 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,15) -154.518 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,16) -0.0002 calculate D2E/DX2 analytically ! ! D55 D(5,14,15,7) 22.59 calculate D2E/DX2 analytically ! ! D56 D(11,14,15,7) -90.721 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,7) 113.6097 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242167 0.698938 -0.317044 2 1 0 -1.812677 1.222978 -1.100606 3 6 0 -1.242371 -0.698554 -0.317072 4 1 0 -1.813032 -1.222396 -1.100657 5 6 0 -0.388832 1.414323 0.501225 6 1 0 -0.274098 2.498280 0.361797 7 1 0 -0.116857 1.047304 1.502733 8 6 0 -0.389246 -1.414222 0.501170 9 1 0 -0.117162 -1.047324 1.502692 10 1 0 -0.274825 -2.498206 0.361695 11 6 0 1.467469 -0.691651 -0.221478 12 1 0 1.994680 -1.241688 0.572254 13 1 0 1.332981 -1.241624 -1.164162 14 6 0 1.467666 0.691248 -0.221458 15 1 0 1.995036 1.241111 0.572288 16 1 0 1.333339 1.241284 -1.164128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101848 0.000000 3 C 1.397492 2.152083 0.000000 4 H 2.152082 2.445374 1.101848 0.000000 5 C 1.381854 2.151700 2.421237 3.398037 0.000000 6 H 2.153048 2.476337 3.408543 4.283750 1.098893 7 H 2.167780 3.111919 2.761610 3.847880 1.100769 8 C 2.421238 3.398038 1.381855 2.151699 2.828545 9 H 2.761613 3.847883 2.167782 3.111921 2.671413 10 H 3.408543 4.283751 2.153048 2.476337 3.916676 11 C 3.047130 3.898465 2.711534 3.437489 2.898842 12 H 3.877378 4.834150 3.400646 4.159047 3.569394 13 H 3.333884 3.996683 2.764945 3.146712 3.576620 14 C 2.711529 3.437483 3.047128 3.898461 2.119362 15 H 3.400639 4.159036 3.877378 4.834148 2.391208 16 H 2.764945 3.146710 3.333879 3.996673 2.401919 6 7 8 9 10 6 H 0.000000 7 H 1.852509 0.000000 8 C 3.916676 2.671410 0.000000 9 H 3.727945 2.094627 1.100769 0.000000 10 H 4.996486 3.727943 1.098893 1.852509 0.000000 11 C 3.680887 2.916668 2.119367 2.368612 2.576687 12 H 4.379384 3.250209 2.391218 2.315895 2.602657 13 H 4.347199 3.801783 2.401913 3.041839 2.547995 14 C 2.576683 2.368612 2.898847 2.916677 3.680890 15 H 2.602642 2.315897 3.569405 3.250226 4.379396 16 H 2.548007 3.041848 3.576622 3.801790 4.347196 11 12 13 14 15 11 C 0.000000 12 H 1.100228 0.000000 13 H 1.099641 1.858221 0.000000 14 C 1.382899 2.154985 2.154722 0.000000 15 H 2.154986 2.482799 3.101218 1.100228 0.000000 16 H 2.154721 3.101217 2.482908 1.099642 1.858221 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255180 0.698759 -0.286582 2 1 0 -1.843274 1.222707 -1.057096 3 6 0 -1.255194 -0.698733 -0.286584 4 1 0 -1.843297 -1.222667 -1.057102 5 6 0 -0.383719 1.414274 0.512239 6 1 0 -0.272304 2.498244 0.370244 7 1 0 -0.089193 1.047310 1.507368 8 6 0 -0.383750 -1.414271 0.512235 9 1 0 -0.089215 -1.047318 1.507366 10 1 0 -0.272353 -2.498242 0.370234 11 6 0 1.456110 -0.691462 -0.252082 12 1 0 2.001149 -1.241413 0.529576 13 1 0 1.300488 -1.241470 -1.191488 14 6 0 1.456120 0.691437 -0.252087 15 1 0 2.001168 1.241387 0.529564 16 1 0 1.300509 1.241438 -1.191499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765026 3.8579278 2.4539039 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 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 142.1978579047 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= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654661539 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0052 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 electric field. with respect to dipole field. 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.36474 -1.17081 -1.10551 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53129 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46889 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15320 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165113 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878540 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165113 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878540 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169160 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897612 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890067 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169161 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890066 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897612 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212144 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895376 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891989 0.000000 0.000000 0.000000 14 C 0.000000 4.212143 0.000000 0.000000 15 H 0.000000 0.000000 0.895376 0.000000 16 H 0.000000 0.000000 0.000000 0.891989 Mulliken charges: 1 1 C -0.165113 2 H 0.121460 3 C -0.165113 4 H 0.121460 5 C -0.169160 6 H 0.102388 7 H 0.109933 8 C -0.169161 9 H 0.109934 10 H 0.102388 11 C -0.212144 12 H 0.104624 13 H 0.108011 14 C -0.212143 15 H 0.104624 16 H 0.108011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043653 3 C -0.043653 5 C 0.043161 8 C 0.043160 11 C 0.000492 14 C 0.000493 APT charges: 1 1 C -0.168928 2 H 0.101534 3 C -0.168927 4 H 0.101534 5 C -0.032889 6 H 0.067350 7 H 0.044907 8 C -0.032891 9 H 0.044908 10 H 0.067350 11 C -0.129078 12 H 0.064646 13 H 0.052439 14 C -0.129077 15 H 0.064646 16 H 0.052438 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067394 3 C -0.067393 5 C 0.079368 8 C 0.079366 11 C -0.011993 14 C -0.011992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1264 Tot= 0.5604 N-N= 1.421978579047D+02 E-N=-2.403635418551D+02 KE=-2.140078822111D+01 Exact polarizability: 66.765 0.000 74.365 8.401 0.000 41.020 Approx polarizability: 55.349 0.000 63.274 7.309 0.000 28.358 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -955.9787 -2.4862 -0.0556 -0.0032 0.0095 2.6647 Low frequencies --- 4.3270 147.3199 246.6478 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3294878 1.4038787 1.2377713 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -955.9787 147.3198 246.6478 Red. masses -- 6.2252 1.9529 4.8541 Frc consts -- 3.3520 0.0250 0.1740 IR Inten -- 5.6200 0.2687 0.3404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 2 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 3 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 4 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 5 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 6 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 7 1 -0.27 0.08 0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 8 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 9 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 10 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 11 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 12 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 13 1 0.22 0.06 -0.09 0.21 -0.23 0.29 -0.20 0.27 -0.02 14 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 15 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 16 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.20 0.27 0.02 4 5 6 A A A Frequencies -- 272.3793 389.6278 422.0715 Red. masses -- 2.8230 2.8257 2.0648 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4647 0.0432 2.4937 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 -0.03 0.12 2 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 -0.39 0.00 0.35 3 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 4 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.00 -0.35 5 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 6 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 7 1 -0.12 -0.12 0.14 0.01 0.47 0.02 0.28 0.02 -0.12 8 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 9 1 -0.12 0.12 0.14 0.01 -0.47 0.02 -0.28 0.02 0.12 10 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 11 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 12 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 13 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 14 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 15 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 16 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 7 8 9 A A A Frequencies -- 506.0509 629.6343 685.4124 Red. masses -- 3.5543 2.0823 1.0989 Frc consts -- 0.5363 0.4864 0.3042 IR Inten -- 0.8489 0.5504 1.2958 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 2 1 0.25 -0.07 -0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 3 6 -0.07 -0.02 0.09 0.11 0.11 0.12 0.01 0.00 0.02 4 1 -0.25 -0.07 0.25 0.24 0.03 0.06 0.03 0.00 0.00 5 6 -0.13 0.00 0.08 -0.01 -0.07 -0.07 0.00 0.00 0.01 6 1 -0.15 0.01 0.24 0.13 -0.05 0.31 0.00 0.00 0.05 7 1 -0.02 -0.18 -0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 8 6 0.13 0.00 -0.08 0.01 -0.07 0.07 0.00 0.00 0.01 9 1 0.02 -0.18 0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 10 1 0.15 0.01 -0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 11 6 -0.26 0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 12 1 -0.24 0.03 0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 13 1 -0.24 0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 14 6 0.26 0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 15 1 0.24 0.03 -0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 16 1 0.24 0.02 -0.10 0.03 0.01 0.00 0.48 0.11 -0.06 10 11 12 A A A Frequencies -- 729.4510 816.7343 876.3191 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2751 0.3661 0.3676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.07 0.02 0.02 -0.01 0.00 0.00 2 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 3 6 -0.05 0.00 0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 4 1 0.31 0.03 -0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 5 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 6 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 7 1 -0.25 0.14 0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 8 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 9 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 10 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 11 6 0.02 0.00 -0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 12 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 0.23 0.42 0.13 13 1 -0.01 0.01 -0.02 -0.04 -0.02 0.04 -0.09 -0.42 0.26 14 6 0.02 0.00 -0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 15 1 0.00 0.02 -0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 16 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.04 -0.09 0.42 0.26 13 14 15 A A A Frequencies -- 916.1641 923.2755 938.4882 Red. masses -- 1.2149 1.1523 1.0717 Frc consts -- 0.6008 0.5787 0.5561 IR Inten -- 2.2296 29.2711 0.9458 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 2 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 0.01 0.02 0.03 3 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 4 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 5 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 0.01 6 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 7 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 -0.06 0.00 0.02 8 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 9 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.06 0.00 -0.02 10 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 12 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 13 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 15 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 16 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 16 17 18 A A A Frequencies -- 984.3836 992.5188 1046.3662 Red. masses -- 1.4585 1.2844 1.0832 Frc consts -- 0.8327 0.7455 0.6987 IR Inten -- 4.6357 2.4789 1.3733 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 2 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 3 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 4 1 0.49 0.05 -0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 5 6 -0.02 0.01 0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 6 1 0.15 -0.02 -0.06 0.26 0.11 0.42 -0.27 0.06 0.16 7 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 8 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 9 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 10 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 11 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 12 1 0.01 0.02 0.00 0.12 0.03 -0.06 -0.32 -0.07 0.17 13 1 0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 14 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 15 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 0.32 -0.07 -0.17 16 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 19 20 21 A A A Frequencies -- 1088.5113 1100.6376 1101.1195 Red. masses -- 1.5751 1.2070 1.3600 Frc consts -- 1.0996 0.8614 0.9715 IR Inten -- 0.1026 35.2992 0.0447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.08 0.00 0.01 -0.02 0.02 -0.04 0.02 2 1 -0.01 0.21 0.02 -0.01 0.05 0.01 0.00 -0.14 -0.04 3 6 0.01 0.06 0.08 0.00 -0.01 -0.02 -0.02 -0.04 -0.02 4 1 0.01 0.21 -0.02 -0.01 -0.05 0.01 0.00 -0.14 0.04 5 6 -0.04 -0.09 0.05 -0.06 0.02 0.04 -0.05 0.06 0.02 6 1 -0.21 -0.11 -0.36 0.26 -0.04 -0.12 0.38 0.00 0.01 7 1 0.37 0.22 0.02 0.34 -0.05 -0.10 0.24 -0.19 -0.15 8 6 0.04 -0.09 -0.05 -0.06 -0.02 0.04 0.05 0.06 -0.02 9 1 -0.37 0.22 -0.02 0.34 0.05 -0.10 -0.24 -0.19 0.15 10 1 0.21 -0.11 0.36 0.27 0.04 -0.12 -0.38 0.00 -0.01 11 6 0.04 0.01 -0.01 -0.04 0.00 0.02 0.08 0.01 -0.02 12 1 -0.12 -0.04 0.06 0.31 0.09 -0.15 -0.27 -0.10 0.13 13 1 -0.20 -0.01 0.04 0.35 0.11 -0.11 -0.30 -0.04 0.07 14 6 -0.04 0.01 0.01 -0.04 0.00 0.02 -0.08 0.01 0.02 15 1 0.12 -0.04 -0.06 0.31 -0.09 -0.15 0.28 -0.10 -0.13 16 1 0.20 -0.01 -0.04 0.35 -0.11 -0.11 0.30 -0.04 -0.08 22 23 24 A A A Frequencies -- 1170.6518 1208.3212 1268.0235 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0295 1.1077 IR Inten -- 0.0806 0.2401 0.4087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 2 1 -0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 3 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 4 1 0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 5 6 0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 6 1 -0.01 0.00 0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 7 1 -0.07 0.03 0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 8 6 -0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 9 1 0.07 0.03 -0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 10 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 11 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.13 -0.47 -0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 13 1 0.03 0.45 -0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.13 -0.47 0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 16 1 -0.03 0.45 0.15 -0.03 0.01 0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.7119 1370.8696 1393.0845 Red. masses -- 1.1966 1.2488 1.1026 Frc consts -- 1.2920 1.3827 1.2608 IR Inten -- 0.0220 0.4079 0.7287 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 2 1 0.09 0.13 0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 3 6 0.04 0.02 0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 4 1 0.09 -0.13 0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 5 6 -0.02 -0.02 -0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 6 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 0.22 0.03 0.40 7 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 0.13 0.40 0.10 8 6 -0.02 0.02 -0.04 0.04 0.00 0.04 0.02 -0.02 0.03 9 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 10 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 -0.22 0.03 -0.40 11 6 -0.01 0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 12 1 0.08 0.39 0.16 -0.02 0.25 0.17 0.02 0.17 0.12 13 1 -0.07 0.39 -0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.09 14 6 -0.01 -0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 15 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 -0.02 0.17 -0.12 16 1 -0.07 -0.39 -0.17 -0.11 -0.26 -0.12 0.07 0.16 0.09 28 29 30 A A A Frequencies -- 1395.6196 1484.0978 1540.6326 Red. masses -- 1.1157 1.8380 3.7967 Frc consts -- 1.2803 2.3852 5.3095 IR Inten -- 0.2961 0.9736 3.6780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.06 -0.07 0.05 0.01 0.20 0.01 2 1 0.02 0.06 0.02 0.09 0.07 0.12 -0.12 -0.05 -0.05 3 6 0.01 -0.01 0.02 0.06 0.07 0.05 0.01 -0.20 0.01 4 1 -0.02 0.06 -0.02 0.09 -0.07 0.12 -0.12 0.05 -0.05 5 6 -0.01 -0.01 -0.01 -0.08 -0.08 -0.11 0.06 -0.04 -0.01 6 1 0.10 0.01 0.17 0.20 -0.03 0.43 -0.21 0.00 -0.09 7 1 0.08 0.17 0.04 0.03 0.42 0.07 -0.19 0.02 0.08 8 6 0.01 -0.01 0.01 -0.08 0.08 -0.11 0.06 0.04 -0.01 9 1 -0.08 0.17 -0.04 0.03 -0.42 0.07 -0.19 -0.02 0.08 10 1 -0.10 0.01 -0.17 0.20 0.03 0.43 -0.21 0.00 -0.09 11 6 -0.01 0.06 0.00 -0.02 0.05 0.01 -0.06 0.28 0.02 12 1 -0.03 -0.36 -0.27 0.05 -0.04 -0.10 0.08 -0.11 -0.33 13 1 0.16 -0.37 0.22 0.08 -0.04 0.04 0.28 -0.12 0.18 14 6 0.01 0.06 0.00 -0.02 -0.05 0.01 -0.06 -0.28 0.02 15 1 0.03 -0.36 0.27 0.05 0.04 -0.10 0.08 0.11 -0.33 16 1 -0.16 -0.37 -0.22 0.08 0.04 0.04 0.28 0.12 0.18 31 32 33 A A A Frequencies -- 1689.7224 1720.4291 3144.6058 Red. masses -- 6.6522 8.8672 1.0978 Frc consts -- 11.1904 15.4636 6.3962 IR Inten -- 3.8885 0.0620 0.0031 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 2 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 -0.05 0.04 -0.06 3 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 4 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 0.05 0.04 0.06 5 6 -0.20 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 6 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.08 0.01 7 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 0.05 -0.06 0.16 8 6 0.20 -0.19 0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 9 1 0.06 0.21 0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.16 10 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.08 -0.01 11 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 12 1 -0.05 -0.02 0.02 0.13 0.03 0.14 0.25 -0.26 0.34 13 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 0.06 0.24 0.38 14 6 -0.01 0.01 0.01 -0.02 0.31 0.01 0.02 0.00 0.06 15 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.34 16 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 34 35 36 A A A Frequencies -- 3149.1522 3150.6184 3174.1409 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3910 6.3832 6.5808 IR Inten -- 3.0270 0.7778 7.6593 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 2 1 -0.14 0.13 -0.18 -0.19 0.17 -0.24 0.03 -0.03 0.04 3 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 4 1 -0.14 -0.13 -0.18 0.19 0.17 0.24 0.03 0.03 0.05 5 6 -0.01 0.04 -0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 6 1 -0.04 -0.30 0.02 -0.04 -0.28 0.02 0.01 0.05 -0.01 7 1 0.16 -0.18 0.52 0.14 -0.16 0.45 0.00 0.00 -0.01 8 6 -0.01 -0.04 -0.04 0.01 0.03 0.04 0.00 0.00 0.00 9 1 0.16 0.18 0.52 -0.14 -0.16 -0.45 0.00 0.00 -0.01 10 1 -0.04 0.30 0.02 0.04 -0.28 -0.02 0.01 -0.05 -0.01 11 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 12 1 -0.02 0.03 -0.04 -0.08 0.08 -0.11 -0.28 0.30 -0.40 13 1 0.00 -0.02 -0.02 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 14 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 15 1 -0.02 -0.03 -0.04 0.08 0.08 0.11 -0.28 -0.30 -0.40 16 1 0.00 0.02 -0.02 0.02 -0.08 0.12 -0.05 0.22 -0.33 37 38 39 A A A Frequencies -- 3174.5562 3183.4214 3187.1726 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4428 6.4833 6.2884 IR Inten -- 12.3807 42.2156 18.2665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 2 1 0.33 -0.29 0.42 0.35 -0.31 0.45 -0.04 0.04 -0.06 3 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 4 1 -0.33 -0.29 -0.42 0.35 0.31 0.45 -0.04 -0.04 -0.06 5 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 6 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.07 0.01 7 1 0.08 -0.08 0.25 0.07 -0.07 0.22 -0.02 0.03 -0.06 8 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 9 1 -0.08 -0.08 -0.25 0.07 0.07 0.22 -0.02 -0.03 -0.06 10 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.02 12 1 0.00 0.00 0.00 0.05 -0.05 0.07 0.19 -0.18 0.29 13 1 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 -0.09 -0.28 -0.49 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.02 15 1 0.00 0.00 0.00 0.05 0.05 0.07 0.19 0.18 0.29 16 1 0.00 -0.01 0.02 -0.01 0.02 -0.04 -0.09 0.28 -0.49 40 41 42 A A A Frequencies -- 3195.8526 3197.8158 3198.5046 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3289 6.3559 6.3318 IR Inten -- 2.1205 4.4229 40.7866 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 0.02 -0.02 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 5 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 -0.01 -0.02 -0.01 6 1 0.05 0.46 -0.07 0.06 0.61 -0.09 0.04 0.37 -0.05 7 1 0.07 -0.11 0.25 0.08 -0.13 0.29 0.06 -0.09 0.21 8 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 0.01 -0.02 0.01 9 1 -0.07 -0.11 -0.25 0.08 0.12 0.29 -0.06 -0.09 -0.21 10 1 -0.05 0.46 0.07 0.06 -0.61 -0.09 -0.04 0.37 0.05 11 6 -0.01 0.03 0.01 0.00 0.01 0.00 0.01 -0.03 0.00 12 1 0.14 -0.14 0.21 0.04 -0.04 0.06 -0.18 0.18 -0.27 13 1 -0.05 -0.17 -0.29 -0.01 -0.03 -0.05 0.06 0.19 0.34 14 6 0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 15 1 -0.14 -0.14 -0.21 0.04 0.04 0.06 0.18 0.18 0.27 16 1 0.05 -0.17 0.29 -0.01 0.03 -0.05 -0.06 0.19 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37065 467.80067 735.45716 X 0.99964 0.00000 0.02694 Y 0.00000 1.00000 0.00000 Z -0.02694 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18515 0.11777 Rotational constants (GHZ): 4.37650 3.85793 2.45390 1 imaginary frequencies ignored. Zero-point vibrational energy 371824.0 (Joules/Mol) 88.86807 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.96 354.87 391.89 560.59 607.27 (Kelvin) 728.09 905.90 986.15 1049.52 1175.10 1260.83 1318.15 1328.39 1350.27 1416.31 1428.01 1505.49 1566.12 1583.57 1584.26 1684.30 1738.50 1824.40 1947.69 1972.37 2004.34 2007.98 2135.28 2216.62 2431.13 2475.31 4524.38 4530.92 4533.03 4566.88 4567.47 4580.23 4585.62 4598.11 4600.94 4601.93 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147797 Thermal correction to Enthalpy= 0.148741 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.886 76.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.988 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207944D-51 -51.682054 -119.002328 Total V=0 0.287484D+14 13.458613 30.989603 Vib (Bot) 0.527654D-64 -64.277651 -148.004761 Vib (Bot) 1 0.137744D+01 0.139073 0.320228 Vib (Bot) 2 0.792547D+00 -0.100975 -0.232504 Vib (Bot) 3 0.708667D+00 -0.149558 -0.344369 Vib (Bot) 4 0.460899D+00 -0.336395 -0.774577 Vib (Bot) 5 0.415359D+00 -0.381577 -0.878613 Vib (Bot) 6 0.323028D+00 -0.490760 -1.130017 Vib (V=0) 0.729486D+01 0.863017 1.987169 Vib (V=0) 1 0.196538D+01 0.293447 0.675687 Vib (V=0) 2 0.143709D+01 0.157483 0.362618 Vib (V=0) 3 0.136730D+01 0.135864 0.312838 Vib (V=0) 4 0.118002D+01 0.071889 0.165532 Vib (V=0) 5 0.115002D+01 0.060704 0.139777 Vib (V=0) 6 0.109527D+01 0.039521 0.091001 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134834D+06 5.129799 11.811800 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021072 0.000021652 0.000007640 2 1 0.000002020 -0.000002503 0.000002499 3 6 0.000021219 -0.000022028 0.000007813 4 1 0.000001985 0.000002468 0.000002540 5 6 -0.000033467 0.000001923 0.000015296 6 1 0.000003625 -0.000007490 -0.000003793 7 1 -0.000000821 0.000000681 -0.000001015 8 6 -0.000033267 -0.000001479 0.000015174 9 1 -0.000001028 -0.000000654 -0.000001162 10 1 0.000003525 0.000007454 -0.000003761 11 6 0.000021673 0.000021386 -0.000020502 12 1 -0.000020701 0.000000458 -0.000000740 13 1 0.000006471 0.000003124 0.000000600 14 6 0.000021940 -0.000021480 -0.000020776 15 1 -0.000020364 -0.000000483 -0.000000618 16 1 0.000006119 -0.000003031 0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033467 RMS 0.000013334 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025993 RMS 0.000005972 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08250 0.00149 0.00768 0.00875 0.01108 Eigenvalues --- 0.01284 0.01432 0.01775 0.02136 0.02205 Eigenvalues --- 0.02547 0.02609 0.02690 0.03046 0.03180 Eigenvalues --- 0.03769 0.04101 0.04334 0.04553 0.04593 Eigenvalues --- 0.04943 0.05570 0.06090 0.06297 0.09463 Eigenvalues --- 0.11517 0.11585 0.15039 0.30025 0.30214 Eigenvalues --- 0.32454 0.32873 0.35330 0.35897 0.35954 Eigenvalues --- 0.36231 0.36373 0.36635 0.45286 0.59128 Eigenvalues --- 0.59461 0.71852 Eigenvectors required to have negative eigenvalues: R8 R12 D53 D51 R16 1 0.53424 0.53424 -0.16142 0.16142 -0.14709 D11 D9 D14 D6 R2 1 -0.14453 0.14453 -0.13603 0.13603 0.12941 Angle between quadratic step and forces= 67.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012619 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R2 2.64088 0.00001 0.00000 -0.00003 -0.00003 2.64085 R3 2.61133 -0.00003 0.00000 0.00001 0.00001 2.61134 R4 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R5 2.61133 -0.00003 0.00000 0.00001 0.00001 2.61134 R6 2.07661 -0.00001 0.00000 -0.00001 -0.00001 2.07659 R7 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R8 4.00501 0.00001 0.00000 -0.00018 -0.00018 4.00483 R9 4.37641 0.00000 0.00000 -0.00033 -0.00033 4.37608 R10 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R11 2.07661 -0.00001 0.00000 -0.00001 -0.00001 2.07659 R12 4.00502 0.00001 0.00000 -0.00019 -0.00019 4.00483 R13 4.37641 0.00000 0.00000 -0.00033 -0.00033 4.37608 R14 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07911 R15 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R16 2.61330 -0.00002 0.00000 0.00003 0.00003 2.61333 R17 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07911 R18 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 A1 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A2 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A3 2.11507 0.00000 0.00000 -0.00001 -0.00001 2.11507 A4 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A5 2.11508 0.00000 0.00000 -0.00001 -0.00001 2.11507 A6 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A7 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A8 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A9 1.73391 -0.00001 0.00000 -0.00012 -0.00012 1.73379 A10 2.00262 0.00000 0.00000 0.00002 0.00002 2.00265 A11 1.77401 0.00000 0.00000 -0.00009 -0.00009 1.77392 A12 1.55085 0.00000 0.00000 0.00022 0.00022 1.55107 A13 1.40187 0.00000 0.00000 -0.00020 -0.00020 1.40167 A14 2.11615 0.00000 0.00000 -0.00001 -0.00001 2.11615 A15 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A16 1.73391 -0.00001 0.00000 -0.00012 -0.00012 1.73379 A17 2.00262 0.00000 0.00000 0.00002 0.00002 2.00265 A18 1.55084 0.00000 0.00000 0.00023 0.00023 1.55107 A19 1.77401 0.00000 0.00000 -0.00008 -0.00008 1.77392 A20 1.40188 0.00000 0.00000 -0.00021 -0.00021 1.40167 A21 1.57416 -0.00001 0.00000 -0.00029 -0.00029 1.57387 A22 1.58544 0.00001 0.00000 0.00034 0.00034 1.58578 A23 1.91884 0.00000 0.00000 0.00001 0.00001 1.91884 A24 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A25 2.09422 0.00000 0.00000 0.00002 0.00002 2.09424 A26 2.09459 0.00000 0.00000 -0.00004 -0.00004 2.09455 A27 1.38057 0.00001 0.00000 0.00028 0.00028 1.38085 A28 1.91884 0.00000 0.00000 0.00001 0.00001 1.91884 A29 1.57416 -0.00001 0.00000 -0.00029 -0.00029 1.57387 A30 1.58545 0.00001 0.00000 0.00033 0.00033 1.58578 A31 2.09422 0.00000 0.00000 0.00002 0.00002 2.09424 A32 2.09459 0.00000 0.00000 -0.00003 -0.00003 2.09455 A33 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A34 1.38057 0.00001 0.00000 0.00028 0.00028 1.38085 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96467 0.00000 0.00000 0.00000 0.00000 2.96467 D3 -2.96466 0.00000 0.00000 0.00000 0.00000 -2.96467 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01113 0.00000 0.00000 -0.00010 -0.00010 -0.01123 D6 2.71661 0.00000 0.00000 -0.00010 -0.00010 2.71651 D7 -1.91949 0.00000 0.00000 0.00009 0.00009 -1.91940 D8 2.95136 0.00000 0.00000 -0.00010 -0.00010 2.95126 D9 -0.60409 0.00000 0.00000 -0.00010 -0.00010 -0.60419 D10 1.04299 0.00000 0.00000 0.00009 0.00009 1.04308 D11 0.60408 0.00000 0.00000 0.00011 0.00011 0.60419 D12 -2.95135 0.00000 0.00000 0.00010 0.00010 -2.95126 D13 -1.04299 0.00000 0.00000 -0.00009 -0.00009 -1.04308 D14 -2.71662 0.00000 0.00000 0.00011 0.00011 -2.71651 D15 0.01113 0.00000 0.00000 0.00010 0.00010 0.01123 D16 1.91949 0.00000 0.00000 -0.00009 -0.00009 1.91940 D17 2.14217 -0.00001 0.00000 0.00002 0.00002 2.14219 D18 -1.39296 0.00000 0.00000 0.00001 0.00001 -1.39295 D19 0.39254 0.00000 0.00000 0.00002 0.00002 0.39256 D20 -0.90467 0.00000 0.00000 -0.00007 -0.00007 -0.90475 D21 -3.03756 0.00000 0.00000 0.00003 0.00003 -3.03753 D22 1.23352 0.00000 0.00000 0.00004 0.00004 1.23356 D23 -3.05938 0.00000 0.00000 0.00002 0.00002 -3.05936 D24 1.09092 0.00000 0.00000 0.00013 0.00013 1.09105 D25 -0.92118 0.00000 0.00000 0.00013 0.00013 -0.92105 D26 1.21593 0.00000 0.00000 -0.00004 -0.00004 1.21588 D27 -0.91696 0.00000 0.00000 0.00006 0.00006 -0.91690 D28 -2.92906 0.00000 0.00000 0.00006 0.00006 -2.92900 D29 -0.84847 0.00000 0.00000 0.00004 0.00004 -0.84843 D30 -2.14216 0.00001 0.00000 -0.00003 -0.00003 -2.14219 D31 1.39297 0.00000 0.00000 -0.00001 -0.00001 1.39295 D32 -0.39254 0.00000 0.00000 -0.00003 -0.00003 -0.39256 D33 3.03755 0.00000 0.00000 -0.00002 -0.00002 3.03753 D34 -1.23354 0.00000 0.00000 -0.00002 -0.00002 -1.23356 D35 0.90466 0.00000 0.00000 0.00009 0.00009 0.90475 D36 0.91694 0.00000 0.00000 -0.00005 -0.00005 0.91690 D37 2.92905 0.00000 0.00000 -0.00005 -0.00005 2.92900 D38 -1.21594 0.00000 0.00000 0.00006 0.00006 -1.21588 D39 -1.09093 0.00000 0.00000 -0.00011 -0.00011 -1.09105 D40 0.92117 0.00000 0.00000 -0.00012 -0.00012 0.92105 D41 3.05936 0.00000 0.00000 -0.00001 -0.00001 3.05936 D42 0.84845 0.00000 0.00000 -0.00002 -0.00002 0.84843 D43 -0.39426 0.00000 0.00000 0.00000 0.00000 -0.39426 D44 -1.98285 0.00000 0.00000 -0.00023 -0.00023 -1.98308 D45 1.58339 0.00000 0.00000 -0.00017 -0.00017 1.58322 D46 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D47 1.78598 -0.00001 0.00000 -0.00036 -0.00036 1.78562 D48 -1.80036 -0.00001 0.00000 -0.00041 -0.00041 -1.80077 D49 -1.78597 0.00001 0.00000 0.00035 0.00035 -1.78562 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.69685 0.00000 0.00000 -0.00005 -0.00005 2.69679 D52 1.80037 0.00001 0.00000 0.00040 0.00040 1.80077 D53 -2.69685 0.00000 0.00000 0.00005 0.00005 -2.69679 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 0.39427 0.00000 0.00000 -0.00001 -0.00001 0.39426 D56 -1.58338 0.00000 0.00000 0.00016 0.00016 -1.58322 D57 1.98286 0.00000 0.00000 0.00022 0.00022 1.98308 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000603 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-1.665682D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1008 -DE/DX = 0.0 ! ! R8 R(5,14) 2.1194 -DE/DX = 0.0 ! ! R9 R(7,15) 2.3159 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1194 -DE/DX = 0.0 ! ! R13 R(9,12) 2.3159 -DE/DX = 0.0 ! ! R14 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3927 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6449 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1849 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3926 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.1849 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6449 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.0004 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.2466 -DE/DX = 0.0 ! ! A9 A(1,5,14) 99.3457 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.7419 -DE/DX = 0.0 ! ! A11 A(6,5,14) 101.6431 -DE/DX = 0.0 ! ! A12 A(7,5,14) 88.8571 -DE/DX = 0.0 ! ! A13 A(5,7,15) 80.3212 -DE/DX = 0.0 ! ! A14 A(3,8,9) 121.2467 -DE/DX = 0.0 ! ! A15 A(3,8,10) 120.0004 -DE/DX = 0.0 ! ! A16 A(3,8,11) 99.3457 -DE/DX = 0.0 ! ! A17 A(9,8,10) 114.7419 -DE/DX = 0.0 ! ! A18 A(9,8,11) 88.8568 -DE/DX = 0.0 ! ! A19 A(10,8,11) 101.6431 -DE/DX = 0.0 ! ! A20 A(8,9,12) 80.3218 -DE/DX = 0.0 ! ! A21 A(8,11,12) 90.1929 -DE/DX = 0.0 ! ! A22 A(8,11,13) 90.8391 -DE/DX = 0.0 ! ! A23 A(8,11,14) 109.9413 -DE/DX = 0.0 ! ! A24 A(12,11,13) 115.2788 -DE/DX = 0.0 ! ! A25 A(12,11,14) 119.9901 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.0111 -DE/DX = 0.0 ! ! A27 A(9,12,11) 79.101 -DE/DX = 0.0 ! ! A28 A(5,14,11) 109.9412 -DE/DX = 0.0 ! ! A29 A(5,14,15) 90.1927 -DE/DX = 0.0 ! ! A30 A(5,14,16) 90.8397 -DE/DX = 0.0 ! ! A31 A(11,14,15) 119.9902 -DE/DX = 0.0 ! ! A32 A(11,14,16) 120.011 -DE/DX = 0.0 ! ! A33 A(15,14,16) 115.2787 -DE/DX = 0.0 ! ! A34 A(7,15,14) 79.1009 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 169.863 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -169.8627 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.6376 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 155.6506 -DE/DX = 0.0 ! ! D7 D(2,1,5,14) -109.9787 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 169.1002 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -34.6116 -DE/DX = 0.0 ! ! D10 D(3,1,5,14) 59.7591 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) 34.6114 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) -169.1 -DE/DX = 0.0 ! ! D13 D(1,3,8,11) -59.759 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) -155.6507 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) 0.6379 -DE/DX = 0.0 ! ! D16 D(4,3,8,11) 109.9789 -DE/DX = 0.0 ! ! D17 D(1,5,7,15) 122.7371 -DE/DX = 0.0 ! ! D18 D(6,5,7,15) -79.811 -DE/DX = 0.0 ! ! D19 D(14,5,7,15) 22.491 -DE/DX = 0.0 ! ! D20 D(1,5,14,11) -51.8341 -DE/DX = 0.0 ! ! D21 D(1,5,14,15) -174.0394 -DE/DX = 0.0 ! ! D22 D(1,5,14,16) 70.6756 -DE/DX = 0.0 ! ! D23 D(6,5,14,11) -175.2895 -DE/DX = 0.0 ! ! D24 D(6,5,14,15) 62.5051 -DE/DX = 0.0 ! ! D25 D(6,5,14,16) -52.7799 -DE/DX = 0.0 ! ! D26 D(7,5,14,11) 69.6675 -DE/DX = 0.0 ! ! D27 D(7,5,14,15) -52.5379 -DE/DX = 0.0 ! ! D28 D(7,5,14,16) -167.8228 -DE/DX = 0.0 ! ! D29 D(5,7,15,14) -48.6135 -DE/DX = 0.0 ! ! D30 D(3,8,9,12) -122.7366 -DE/DX = 0.0 ! ! D31 D(10,8,9,12) 79.8111 -DE/DX = 0.0 ! ! D32 D(11,8,9,12) -22.4907 -DE/DX = 0.0 ! ! D33 D(3,8,11,12) 174.0386 -DE/DX = 0.0 ! ! D34 D(3,8,11,13) -70.6764 -DE/DX = 0.0 ! ! D35 D(3,8,11,14) 51.8332 -DE/DX = 0.0 ! ! D36 D(9,8,11,12) 52.537 -DE/DX = 0.0 ! ! D37 D(9,8,11,13) 167.822 -DE/DX = 0.0 ! ! D38 D(9,8,11,14) -69.6684 -DE/DX = 0.0 ! ! D39 D(10,8,11,12) -62.5059 -DE/DX = 0.0 ! ! D40 D(10,8,11,13) 52.7791 -DE/DX = 0.0 ! ! D41 D(10,8,11,14) 175.2887 -DE/DX = 0.0 ! ! D42 D(8,9,12,11) 48.6128 -DE/DX = 0.0 ! ! D43 D(8,11,12,9) -22.5897 -DE/DX = 0.0 ! ! D44 D(13,11,12,9) -113.6088 -DE/DX = 0.0 ! ! D45 D(14,11,12,9) 90.7215 -DE/DX = 0.0 ! ! D46 D(8,11,14,5) 0.0005 -DE/DX = 0.0 ! ! D47 D(8,11,14,15) 102.3289 -DE/DX = 0.0 ! ! D48 D(8,11,14,16) -103.1533 -DE/DX = 0.0 ! ! D49 D(12,11,14,5) -102.3283 -DE/DX = 0.0 ! ! D50 D(12,11,14,15) 0.0002 -DE/DX = 0.0 ! ! D51 D(12,11,14,16) 154.518 -DE/DX = 0.0 ! ! D52 D(13,11,14,5) 103.1535 -DE/DX = 0.0 ! ! D53 D(13,11,14,15) -154.518 -DE/DX = 0.0 ! ! D54 D(13,11,14,16) -0.0002 -DE/DX = 0.0 ! ! D55 D(5,14,15,7) 22.59 -DE/DX = 0.0 ! ! D56 D(11,14,15,7) -90.721 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 3 05:41:13 2015.