Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5428. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Jan-2016 ****************************************** %chk=H:\Transition structures experiment\TDAC(ii).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=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=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=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 0.66855 -1.29141 -0.15707 H 1.26223 -2.16013 -0.47205 C -0.66918 -1.2911 -0.15709 H -1.26325 -2.15953 -0.47212 C -1.40969 -0.08923 0.29832 H -2.46924 -0.11985 -0.06913 H -1.44905 -0.10187 1.42259 C 1.4096 -0.0899 0.29839 H 2.46917 -0.12106 -0.06894 H 1.44881 -0.10246 1.42266 C 0.74794 2.15929 -0.58699 H 1.10473 2.37866 -1.62905 H 1.1193 2.99595 0.06243 C -0.77047 2.15973 -0.58688 H -1.12726 2.37955 -1.62884 H -1.14124 2.99647 0.06277 Add virtual bond connecting atoms C11 and C8 Dist= 4.74D+00. Add virtual bond connecting atoms C14 and C5 Dist= 4.72D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3377 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4833 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4833 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1219 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.125 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.5 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1219 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.125 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.5061 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1231 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1223 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5184 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1231 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1223 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.732 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 117.3026 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 119.9606 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 122.7315 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.9609 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.3028 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 110.4147 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 108.3713 calculate D2E/DX2 analytically ! ! A9 A(3,5,14) 119.5076 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.0953 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 98.6305 calculate D2E/DX2 analytically ! ! A12 A(7,5,14) 111.8945 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 110.4149 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 108.3736 calculate D2E/DX2 analytically ! ! A15 A(1,8,11) 119.1173 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 107.0961 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 99.1262 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 111.8562 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 114.7856 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 112.1637 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 105.3226 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.6282 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 108.5244 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.3065 calculate D2E/DX2 analytically ! ! A25 A(5,14,11) 104.8005 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 115.0464 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 112.4108 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 108.5226 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.306 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.6278 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.1776 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) -179.1786 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) 0.0009 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 19.2181 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -97.7921 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,11) 132.8605 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,9) -161.5614 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,10) 81.4284 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,11) -47.919 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 161.5556 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) -81.4366 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,14) 48.3132 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -19.2211 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,7) 97.7867 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,14) -132.4635 calculate D2E/DX2 analytically ! ! D17 D(3,5,14,11) -41.9993 calculate D2E/DX2 analytically ! ! D18 D(3,5,14,15) 77.0889 calculate D2E/DX2 analytically ! ! D19 D(3,5,14,16) -160.6102 calculate D2E/DX2 analytically ! ! D20 D(6,5,14,11) -161.4247 calculate D2E/DX2 analytically ! ! D21 D(6,5,14,15) -42.3365 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,16) 79.9644 calculate D2E/DX2 analytically ! ! D23 D(7,5,14,11) 86.1523 calculate D2E/DX2 analytically ! ! D24 D(7,5,14,15) -154.7595 calculate D2E/DX2 analytically ! ! D25 D(7,5,14,16) -32.4586 calculate D2E/DX2 analytically ! ! D26 D(1,8,11,12) -77.4785 calculate D2E/DX2 analytically ! ! D27 D(1,8,11,13) 160.6212 calculate D2E/DX2 analytically ! ! D28 D(1,8,11,14) 41.8201 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 42.1167 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -79.7836 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 161.4153 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 154.7753 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 32.875 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -85.9261 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,5) -0.0073 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -123.3967 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 120.682 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,5) 123.3757 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -0.0137 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -115.9349 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,5) -120.7014 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 115.9092 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -0.012 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668546 -1.291415 -0.157066 2 1 0 1.262227 -2.160130 -0.472048 3 6 0 -0.669178 -1.291099 -0.157089 4 1 0 -1.263252 -2.159528 -0.472124 5 6 0 -1.409687 -0.089226 0.298320 6 1 0 -2.469235 -0.119847 -0.069135 7 1 0 -1.449051 -0.101871 1.422586 8 6 0 1.409599 -0.089898 0.298390 9 1 0 2.469172 -0.121055 -0.068937 10 1 0 1.448809 -0.102461 1.422658 11 6 0 0.747935 2.159294 -0.586993 12 1 0 1.104734 2.378657 -1.629049 13 1 0 1.119295 2.995953 0.062426 14 6 0 -0.770466 2.159733 -0.586881 15 1 0 -1.127259 2.379553 -1.628843 16 1 0 -1.141239 2.996474 0.062771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098333 0.000000 3 C 1.337725 2.141201 0.000000 4 H 2.141197 2.525479 1.098335 0.000000 5 C 2.443703 3.467165 1.483323 2.213860 0.000000 6 H 3.350519 4.271874 2.149365 2.403559 1.121875 7 H 2.897333 3.895780 2.125521 2.803284 1.125026 8 C 1.483321 2.213855 2.443698 3.467159 2.819286 9 H 2.149363 2.403547 3.350525 4.271875 3.896336 10 H 2.125547 2.803342 2.897297 3.895766 3.071695 11 C 3.478294 4.351451 3.754762 4.765531 3.239592 12 H 3.978243 4.686581 4.333651 5.247947 4.015907 13 H 4.316581 5.185680 4.650337 5.704494 3.996214 14 C 3.763763 4.775588 3.478968 4.348795 2.500000 15 H 4.343622 5.258949 3.981154 4.686124 3.144614 16 H 4.659361 5.714302 4.319081 5.185110 3.106299 6 7 8 9 10 6 H 0.000000 7 H 1.807299 0.000000 8 C 3.896322 3.071782 0.000000 9 H 4.938407 4.192551 1.121871 0.000000 10 H 4.192472 2.897861 1.125022 1.807302 0.000000 11 C 3.976537 3.738719 2.506105 2.903624 3.105713 12 H 4.631318 4.689063 3.146700 3.247184 3.948069 13 H 4.754268 4.247699 3.108445 3.399289 3.399850 14 C 2.889699 3.100530 3.255338 3.995687 3.752459 15 H 3.237374 3.946168 4.030888 4.649803 4.701934 16 H 3.390049 3.397585 4.010983 4.771940 4.261578 11 12 13 14 15 11 C 0.000000 12 H 1.123079 0.000000 13 H 1.122342 1.800654 0.000000 14 C 1.518401 2.156482 2.166117 0.000000 15 H 2.156460 2.231993 2.878775 1.123080 0.000000 16 H 2.166113 2.878949 2.260534 1.122345 1.800652 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 1.605147 0.661015 -0.280388 2 1 0 2.413884 1.248700 -0.735259 3 6 0 1.595316 -0.676673 -0.279597 4 1 0 2.395315 -1.276710 -0.733797 5 6 0 0.480251 -1.408900 0.369031 6 1 0 0.442042 -2.468413 0.002183 7 1 0 0.678674 -1.449047 1.475693 8 6 0 0.500977 1.410309 0.367384 9 1 0 0.478392 2.469860 -0.000632 10 1 0 0.699879 1.448735 1.474017 11 6 0 -1.868453 0.765197 -0.132813 12 1 0 -2.254858 1.124189 -1.124338 13 1 0 -2.583315 1.142094 0.646015 14 6 0 -1.879667 -0.753163 -0.131766 15 1 0 -2.271583 -1.107740 -1.122717 16 1 0 -2.599850 -1.118379 0.647728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5329414 2.4924690 1.7705904 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 133.8082248486 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) = 0.313224258680 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.0150 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=1.61D-02 Max=1.07D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.72D-03 Max=5.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.16D-03 Max=1.57D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.30D-04 Max=2.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.00D-05 Max=3.00D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.03D-06 Max=5.01D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.47D-06 Max=1.56D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=2.67D-07 Max=2.61D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 31 RMS=5.26D-08 Max=3.93D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.39D-09 Max=5.17D-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 -- -1.30577 -1.13966 -1.05444 -0.89348 -0.78740 Alpha occ. eigenvalues -- -0.67658 -0.59610 -0.54111 -0.51638 -0.48373 Alpha occ. eigenvalues -- -0.47715 -0.47504 -0.44489 -0.42218 -0.38585 Alpha occ. eigenvalues -- -0.32614 -0.28958 Alpha virt. eigenvalues -- -0.02360 0.00318 0.06490 0.15317 0.15512 Alpha virt. eigenvalues -- 0.16045 0.17237 0.17346 0.17789 0.18052 Alpha virt. eigenvalues -- 0.18058 0.18141 0.18466 0.18824 0.19247 Alpha virt. eigenvalues -- 0.20960 0.21891 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158536 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.873804 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159144 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.873656 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136815 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.931768 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 0.895333 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.138141 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.931599 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895480 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.177086 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912322 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 0.913386 0.000000 0.000000 0.000000 14 C 0.000000 4.177763 0.000000 0.000000 15 H 0.000000 0.000000 0.912038 0.000000 16 H 0.000000 0.000000 0.000000 0.913130 Mulliken charges: 1 1 C -0.158536 2 H 0.126196 3 C -0.159144 4 H 0.126344 5 C -0.136815 6 H 0.068232 7 H 0.104667 8 C -0.138141 9 H 0.068401 10 H 0.104520 11 C -0.177086 12 H 0.087678 13 H 0.086614 14 C -0.177763 15 H 0.087962 16 H 0.086870 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032340 3 C -0.032800 5 C 0.036085 8 C 0.034781 11 C -0.002794 14 C -0.002932 APT charges: 1 1 C -0.158536 2 H 0.126196 3 C -0.159144 4 H 0.126344 5 C -0.136815 6 H 0.068232 7 H 0.104667 8 C -0.138141 9 H 0.068401 10 H 0.104520 11 C -0.177086 12 H 0.087678 13 H 0.086614 14 C -0.177763 15 H 0.087962 16 H 0.086870 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.032340 3 C -0.032800 5 C 0.036085 8 C 0.034781 11 C -0.002794 14 C -0.002932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0493 Y= -0.0057 Z= 0.1415 Tot= 0.1500 N-N= 1.338082248486D+02 E-N=-2.244688066548D+02 KE=-2.089023476401D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 104.515 0.168 71.607 4.534 0.011 26.340 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 0.032266106 0.050997393 0.012295765 2 1 0.001303340 0.002357735 -0.006932668 3 6 -0.032108662 0.051068375 0.012184298 4 1 -0.001318155 0.002386578 -0.006913594 5 6 -0.015684253 -0.030803463 -0.012763961 6 1 0.011640689 0.012190771 -0.003313156 7 1 0.015376164 0.025850454 -0.013170863 8 6 0.014743134 -0.031221742 -0.012641158 9 1 -0.011709049 0.012373312 -0.003393133 10 1 -0.015356683 0.025824779 -0.013174439 11 6 -0.082540582 -0.003778864 0.003085757 12 1 0.009298204 -0.027884963 0.011840118 13 1 0.008085496 -0.028393704 0.008827832 14 6 0.083396061 -0.004594709 0.003379446 15 1 -0.009303768 -0.027938550 0.011845428 16 1 -0.008088041 -0.028433402 0.008844326 ------------------------------------------------------------------- Cartesian Forces: Max 0.083396061 RMS 0.025367880 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069517954 RMS 0.018013234 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.12346 -0.02280 -0.00052 0.00097 0.00685 Eigenvalues --- 0.01296 0.01367 0.01794 0.01857 0.02008 Eigenvalues --- 0.02273 0.02432 0.03059 0.03296 0.03478 Eigenvalues --- 0.03498 0.04082 0.04719 0.04979 0.05570 Eigenvalues --- 0.05676 0.06552 0.06571 0.08255 0.10034 Eigenvalues --- 0.10908 0.11588 0.14329 0.28125 0.30310 Eigenvalues --- 0.30382 0.30447 0.30481 0.31677 0.32197 Eigenvalues --- 0.33257 0.35478 0.35864 0.36036 0.39607 Eigenvalues --- 0.41871 0.79001 Eigenvectors required to have negative eigenvalues: R11 R8 R14 R3 R5 1 0.64491 0.64355 -0.20459 -0.12013 -0.12007 D15 D6 R2 D42 D40 1 0.09437 -0.09425 0.07501 0.07354 -0.07354 RFO step: Lambda0=8.355684466D-03 Lambda=-1.27011931D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.306 Iteration 1 RMS(Cart)= 0.05232947 RMS(Int)= 0.00145637 Iteration 2 RMS(Cart)= 0.00132619 RMS(Int)= 0.00072495 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00072494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07555 0.00083 0.00000 0.00244 0.00244 2.07799 R2 2.52793 0.02561 0.00000 0.02575 0.02596 2.55389 R3 2.80307 -0.04883 0.00000 -0.05226 -0.05240 2.75067 R4 2.07555 0.00081 0.00000 0.00253 0.00253 2.07808 R5 2.80307 -0.04885 0.00000 -0.06273 -0.06238 2.74069 R6 2.12004 -0.01024 0.00000 -0.00769 -0.00769 2.11234 R7 2.12599 -0.01399 0.00000 -0.01300 -0.01300 2.11299 R8 4.72432 -0.06401 0.00000 0.13194 0.13200 4.85631 R9 2.12003 -0.01029 0.00000 -0.00545 -0.00545 2.11458 R10 2.12598 -0.01399 0.00000 -0.01168 -0.01168 2.11430 R11 4.73585 -0.06370 0.00000 -0.16309 -0.16326 4.57259 R12 2.12231 -0.01348 0.00000 -0.00886 -0.00886 2.11345 R13 2.12092 -0.01338 0.00000 -0.00850 -0.00850 2.11242 R14 2.86936 -0.06952 0.00000 -0.09048 -0.09071 2.77866 R15 2.12231 -0.01350 0.00000 -0.00953 -0.00953 2.11279 R16 2.12092 -0.01341 0.00000 -0.00930 -0.00930 2.11162 A1 2.14208 -0.00256 0.00000 -0.01634 -0.01644 2.12563 A2 2.04732 -0.00448 0.00000 0.00024 0.00013 2.04745 A3 2.09371 0.00706 0.00000 0.01625 0.01640 2.11010 A4 2.14207 -0.00252 0.00000 -0.01344 -0.01378 2.12829 A5 2.09371 0.00704 0.00000 0.00634 0.00698 2.10070 A6 2.04732 -0.00451 0.00000 0.00721 0.00688 2.05420 A7 1.92710 0.01305 0.00000 0.02976 0.02873 1.95583 A8 1.89144 0.02401 0.00000 0.05585 0.05380 1.94524 A9 2.08580 -0.02353 0.00000 -0.05771 -0.05791 2.02789 A10 1.86917 0.00524 0.00000 0.01867 0.01726 1.88642 A11 1.72143 -0.00326 0.00000 0.00072 0.00154 1.72297 A12 1.95293 -0.01464 0.00000 -0.04321 -0.04273 1.91020 A13 1.92710 0.01314 0.00000 0.01319 0.01290 1.94000 A14 1.89148 0.02382 0.00000 0.04192 0.04146 1.93294 A15 2.07899 -0.02331 0.00000 -0.00960 -0.00934 2.06965 A16 1.86918 0.00536 0.00000 0.01318 0.01212 1.88130 A17 1.73008 -0.00350 0.00000 -0.01882 -0.01880 1.71128 A18 1.95226 -0.01463 0.00000 -0.04159 -0.04162 1.91064 A19 2.00339 -0.01921 0.00000 -0.04952 -0.05014 1.95325 A20 1.95763 -0.01783 0.00000 -0.05847 -0.05952 1.89810 A21 1.83823 0.01226 0.00000 0.04041 0.04014 1.87837 A22 1.86101 0.01183 0.00000 0.02697 0.02410 1.88511 A23 1.89411 0.00768 0.00000 0.02513 0.02598 1.92009 A24 1.90776 0.00680 0.00000 0.02032 0.02145 1.92921 A25 1.82911 0.01265 0.00000 -0.01347 -0.01387 1.81525 A26 2.00794 -0.01916 0.00000 -0.03975 -0.03977 1.96817 A27 1.96194 -0.01788 0.00000 -0.02950 -0.02891 1.93302 A28 1.89408 0.00742 0.00000 0.03420 0.03397 1.92805 A29 1.90775 0.00658 0.00000 0.03034 0.02977 1.93752 A30 1.86101 0.01200 0.00000 0.02334 0.02139 1.88240 D1 -0.00003 -0.00004 0.00000 -0.01653 -0.01646 -0.01650 D2 3.12724 0.00149 0.00000 -0.00667 -0.00651 3.12073 D3 -3.12726 -0.00162 0.00000 -0.02920 -0.02902 3.12691 D4 0.00002 -0.00009 0.00000 -0.01934 -0.01907 -0.01905 D5 0.33542 0.00848 0.00000 -0.01755 -0.01721 0.31821 D6 -1.70679 -0.01935 0.00000 -0.06549 -0.06586 -1.77265 D7 2.31885 -0.00115 0.00000 -0.03839 -0.03812 2.28074 D8 -2.81978 0.00999 0.00000 -0.00570 -0.00534 -2.82512 D9 1.42119 -0.01784 0.00000 -0.05364 -0.05399 1.36720 D10 -0.83634 0.00036 0.00000 -0.02655 -0.02625 -0.86259 D11 2.81968 -0.00992 0.00000 -0.02898 -0.03016 2.78951 D12 -1.42134 0.01783 0.00000 0.04306 0.04429 -1.37704 D13 0.84322 -0.00049 0.00000 -0.01563 -0.01604 0.82719 D14 -0.33547 -0.00846 0.00000 -0.01982 -0.02079 -0.35626 D15 1.70670 0.01929 0.00000 0.05223 0.05366 1.76036 D16 -2.31192 0.00097 0.00000 -0.00646 -0.00666 -2.31859 D17 -0.73303 0.00105 0.00000 0.03891 0.03802 -0.69501 D18 1.34546 0.00809 0.00000 0.04975 0.04881 1.39427 D19 -2.80318 -0.00522 0.00000 0.02620 0.02561 -2.77757 D20 -2.81739 -0.00126 0.00000 0.02964 0.02927 -2.78812 D21 -0.73891 0.00578 0.00000 0.04047 0.04007 -0.69884 D22 1.39564 -0.00753 0.00000 0.01693 0.01686 1.41251 D23 1.50364 -0.00071 0.00000 0.02249 0.02305 1.52669 D24 -2.70106 0.00633 0.00000 0.03333 0.03385 -2.66721 D25 -0.56651 -0.00698 0.00000 0.00978 0.01064 -0.55587 D26 -1.35225 -0.00782 0.00000 0.01208 0.01293 -1.33933 D27 2.80337 0.00526 0.00000 0.06050 0.05932 2.86269 D28 0.72990 -0.00091 0.00000 0.04251 0.04238 0.77228 D29 0.73508 -0.00564 0.00000 0.00999 0.01089 0.74596 D30 -1.39249 0.00744 0.00000 0.05841 0.05728 -1.33521 D31 2.81723 0.00126 0.00000 0.04041 0.04034 2.85757 D32 2.70134 -0.00634 0.00000 0.00124 0.00229 2.70363 D33 0.57378 0.00674 0.00000 0.04967 0.04869 0.62246 D34 -1.49969 0.00056 0.00000 0.03167 0.03175 -1.46794 D35 -0.00013 0.00005 0.00000 -0.03041 -0.03117 -0.03130 D36 -2.15368 0.01146 0.00000 0.00601 0.00609 -2.14759 D37 2.10630 -0.01049 0.00000 -0.05714 -0.05810 2.04820 D38 2.15331 -0.01144 0.00000 -0.05198 -0.05233 2.10098 D39 -0.00024 -0.00003 0.00000 -0.01556 -0.01507 -0.01531 D40 -2.02345 -0.02198 0.00000 -0.07871 -0.07927 -2.10271 D41 -2.10664 0.01058 0.00000 0.00503 0.00480 -2.10184 D42 2.02300 0.02199 0.00000 0.04145 0.04206 2.06505 D43 -0.00021 0.00004 0.00000 -0.02169 -0.02214 -0.02235 Item Value Threshold Converged? Maximum Force 0.069518 0.000450 NO RMS Force 0.018013 0.000300 NO Maximum Displacement 0.220629 0.001800 NO RMS Displacement 0.052608 0.001200 NO Predicted change in Energy=-3.538811D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671494 -1.234970 -0.161329 2 1 0 1.273829 -2.090297 -0.500127 3 6 0 -0.679474 -1.271464 -0.160248 4 1 0 -1.237996 -2.151059 -0.511881 5 6 0 -1.443121 -0.134828 0.317570 6 1 0 -2.494756 -0.146466 -0.061132 7 1 0 -1.476853 -0.105333 1.434817 8 6 0 1.387673 -0.051728 0.292303 9 1 0 2.446271 -0.056690 -0.070289 10 1 0 1.409370 -0.005744 1.409989 11 6 0 0.737020 2.104903 -0.591208 12 1 0 1.117352 2.261905 -1.631158 13 1 0 1.168948 2.904890 0.059201 14 6 0 -0.732028 2.166578 -0.577977 15 1 0 -1.124025 2.371257 -1.604842 16 1 0 -1.092754 2.982182 0.095298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099625 0.000000 3 C 1.351462 2.145086 0.000000 4 H 2.146686 2.512587 1.099672 0.000000 5 C 2.431307 3.445910 1.450313 2.189806 0.000000 6 H 3.349630 4.263030 2.137918 2.408529 1.117804 7 H 2.905023 3.905168 2.130706 2.834022 1.118145 8 C 1.455594 2.190129 2.442469 3.456593 2.832126 9 H 2.132244 2.386407 3.354706 4.260893 3.909464 10 H 2.127086 2.830596 2.903612 3.912097 3.057245 11 C 3.368062 4.230385 3.686738 4.692568 3.255040 12 H 3.819335 4.499486 4.228103 5.125885 4.012218 13 H 4.175468 5.027498 4.572391 5.628688 4.016161 14 C 3.703241 4.706432 3.463725 4.347684 2.569850 15 H 4.279310 5.184164 3.943843 4.653911 3.174579 16 H 4.578515 5.628968 4.281310 5.171066 3.144506 6 7 8 9 10 6 H 0.000000 7 H 1.809884 0.000000 8 C 3.899634 3.084432 0.000000 9 H 4.941851 4.202215 1.118985 0.000000 10 H 4.174469 2.888047 1.118841 1.808032 0.000000 11 C 3.974169 3.727084 2.419711 2.804528 2.985242 12 H 4.616553 4.661965 3.020873 3.094870 3.804744 13 H 4.769485 4.237219 2.973847 3.227890 3.217797 14 C 2.953729 3.125329 3.189263 3.911809 3.640957 15 H 3.255898 3.936688 3.972235 4.582226 4.599720 16 H 3.431985 3.387416 3.923766 4.667640 4.112996 11 12 13 14 15 11 C 0.000000 12 H 1.118391 0.000000 13 H 1.117843 1.809255 0.000000 14 C 1.470401 2.130372 2.136541 0.000000 15 H 2.135858 2.244197 2.882973 1.118038 0.000000 16 H 2.142191 2.895517 2.263310 1.117423 1.806844 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 1.526840 0.724341 -0.269116 2 1 0 2.297484 1.352484 -0.738923 3 6 0 1.600407 -0.625010 -0.286157 4 1 0 2.425002 -1.156478 -0.783011 5 6 0 0.579842 -1.423087 0.365707 6 1 0 0.557914 -2.472330 -0.019123 7 1 0 0.736150 -1.462409 1.472175 8 6 0 0.415358 1.404223 0.379822 9 1 0 0.331073 2.464059 0.030863 10 1 0 0.553947 1.419831 1.489937 11 6 0 -1.838688 0.695522 -0.141733 12 1 0 -2.175698 1.075598 -1.138108 13 1 0 -2.531967 1.101470 0.635534 14 6 0 -1.856630 -0.774736 -0.131658 15 1 0 -2.217098 -1.168090 -1.114177 16 1 0 -2.539581 -1.161653 0.663644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5378664 2.5717064 1.8138674 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 134.5663517966 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.004493 0.000361 -0.017586 Ang= -2.08 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) = 0.277991446544 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0133 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027522281 0.042497795 0.012517391 2 1 0.000226475 0.002797662 -0.009553530 3 6 -0.027859574 0.041143644 0.014343036 4 1 -0.000390318 0.002984377 -0.009588787 5 6 -0.017511024 -0.034892869 -0.008451254 6 1 0.009150478 0.010663241 -0.002589138 7 1 0.016298054 0.026135281 -0.011288667 8 6 0.017390286 -0.029982236 -0.009768947 9 1 -0.009213555 0.010587784 -0.002696983 10 1 -0.016445628 0.025194296 -0.011770062 11 6 -0.068529270 0.004768748 0.001188402 12 1 0.009182508 -0.026654095 0.010395956 13 1 0.008405146 -0.026622522 0.009641164 14 6 0.072380190 0.004668481 -0.002085718 15 1 -0.010722797 -0.026907989 0.010066464 16 1 -0.009883252 -0.026381597 0.009640672 ------------------------------------------------------------------- Cartesian Forces: Max 0.072380190 RMS 0.022639973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054325605 RMS 0.015431488 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.12567 -0.01948 -0.00103 0.00093 0.00685 Eigenvalues --- 0.01295 0.01365 0.01794 0.01856 0.02005 Eigenvalues --- 0.02269 0.02434 0.03058 0.03321 0.03477 Eigenvalues --- 0.03500 0.04178 0.04719 0.04977 0.05519 Eigenvalues --- 0.05664 0.06547 0.06568 0.08236 0.10017 Eigenvalues --- 0.10907 0.11550 0.14325 0.28311 0.30310 Eigenvalues --- 0.30382 0.30447 0.30480 0.31672 0.32195 Eigenvalues --- 0.33256 0.35550 0.35945 0.36035 0.39603 Eigenvalues --- 0.41861 0.79021 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R5 R3 1 -0.65587 -0.62029 0.20619 0.12329 0.12026 D15 D6 D40 D42 R2 1 -0.10266 0.10171 0.08337 -0.07935 -0.07814 RFO step: Lambda0=2.734389945D-03 Lambda=-1.10973686D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.05525347 RMS(Int)= 0.00150599 Iteration 2 RMS(Cart)= 0.00134053 RMS(Int)= 0.00085658 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00085657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07799 0.00089 0.00000 0.00237 0.00237 2.08036 R2 2.55389 0.02283 0.00000 0.02343 0.02385 2.57775 R3 2.75067 -0.03995 0.00000 -0.05589 -0.05564 2.69503 R4 2.07808 0.00088 0.00000 0.00229 0.00229 2.08037 R5 2.74069 -0.03919 0.00000 -0.04368 -0.04350 2.69720 R6 2.11234 -0.00784 0.00000 -0.00463 -0.00463 2.10772 R7 2.11299 -0.01108 0.00000 -0.01030 -0.01030 2.10269 R8 4.85631 -0.04882 0.00000 -0.18678 -0.18695 4.66936 R9 2.11458 -0.00789 0.00000 -0.00697 -0.00697 2.10761 R10 2.11430 -0.01104 0.00000 -0.01222 -0.01222 2.10209 R11 4.57259 -0.05342 0.00000 0.10006 0.09999 4.67258 R12 2.11345 -0.01029 0.00000 -0.00867 -0.00867 2.10478 R13 2.11242 -0.01020 0.00000 -0.00825 -0.00825 2.10417 R14 2.77866 -0.05433 0.00000 -0.07544 -0.07586 2.70280 R15 2.11279 -0.01041 0.00000 -0.00815 -0.00815 2.10463 R16 2.11162 -0.01026 0.00000 -0.00761 -0.00761 2.10402 A1 2.12563 -0.00332 0.00000 -0.01384 -0.01384 2.11180 A2 2.04745 -0.00290 0.00000 0.00906 0.00906 2.05651 A3 2.11010 0.00623 0.00000 0.00481 0.00471 2.11482 A4 2.12829 -0.00356 0.00000 -0.01676 -0.01670 2.11159 A5 2.10070 0.00665 0.00000 0.01612 0.01595 2.11665 A6 2.05420 -0.00309 0.00000 0.00068 0.00074 2.05493 A7 1.95583 0.01099 0.00000 0.01197 0.01198 1.96781 A8 1.94524 0.02136 0.00000 0.03889 0.03828 1.98352 A9 2.02789 -0.02132 0.00000 -0.00485 -0.00498 2.02291 A10 1.88642 0.00436 0.00000 0.01188 0.01073 1.89715 A11 1.72297 -0.00243 0.00000 -0.01621 -0.01641 1.70656 A12 1.91020 -0.01470 0.00000 -0.04765 -0.04718 1.86302 A13 1.94000 0.01131 0.00000 0.02814 0.02734 1.96735 A14 1.93294 0.02131 0.00000 0.05659 0.05351 1.98645 A15 2.06965 -0.01971 0.00000 -0.06593 -0.06572 2.00393 A16 1.88130 0.00458 0.00000 0.01934 0.01794 1.89924 A17 1.71128 -0.00369 0.00000 0.00449 0.00505 1.71633 A18 1.91064 -0.01478 0.00000 -0.04206 -0.04138 1.86926 A19 1.95325 -0.01911 0.00000 -0.02923 -0.02869 1.92456 A20 1.89810 -0.01849 0.00000 -0.04319 -0.04279 1.85531 A21 1.87837 0.01077 0.00000 -0.01737 -0.01787 1.86050 A22 1.88511 0.00931 0.00000 0.02020 0.01798 1.90309 A23 1.92009 0.00893 0.00000 0.03689 0.03609 1.95619 A24 1.92921 0.00832 0.00000 0.03244 0.03195 1.96115 A25 1.81525 0.01017 0.00000 0.04394 0.04365 1.85890 A26 1.96817 -0.01886 0.00000 -0.06693 -0.06782 1.90035 A27 1.93302 -0.01725 0.00000 -0.05221 -0.05312 1.87990 A28 1.92805 0.00859 0.00000 0.02783 0.02870 1.95675 A29 1.93752 0.00738 0.00000 0.02262 0.02382 1.96134 A30 1.88240 0.00988 0.00000 0.02500 0.02137 1.90377 D1 -0.01650 -0.00027 0.00000 0.01116 0.01117 -0.00533 D2 3.12073 0.00181 0.00000 0.02222 0.02188 -3.14058 D3 3.12691 -0.00225 0.00000 -0.00334 -0.00285 3.12406 D4 -0.01905 -0.00017 0.00000 0.00773 0.00786 -0.01119 D5 0.31821 0.00656 0.00000 0.00619 0.00713 0.32534 D6 -1.77265 -0.02077 0.00000 -0.07417 -0.07575 -1.84840 D7 2.28074 -0.00248 0.00000 -0.00929 -0.00898 2.27175 D8 -2.82512 0.00845 0.00000 0.02004 0.02070 -2.80442 D9 1.36720 -0.01888 0.00000 -0.06033 -0.06218 1.30503 D10 -0.86259 -0.00059 0.00000 0.00456 0.00459 -0.85801 D11 2.78951 -0.00930 0.00000 0.00434 0.00434 2.79385 D12 -1.37704 0.01930 0.00000 0.05583 0.05662 -1.32042 D13 0.82719 -0.00018 0.00000 0.01992 0.02032 0.84751 D14 -0.35626 -0.00731 0.00000 0.01489 0.01467 -0.34159 D15 1.76036 0.02129 0.00000 0.06639 0.06695 1.82732 D16 -2.31859 0.00181 0.00000 0.03047 0.03065 -2.28794 D17 -0.69501 0.00042 0.00000 0.02574 0.02630 -0.66871 D18 1.39427 0.00721 0.00000 0.05153 0.05036 1.44463 D19 -2.77757 -0.00553 0.00000 -0.00015 0.00120 -2.77637 D20 -2.78812 -0.00142 0.00000 0.02416 0.02480 -2.76332 D21 -0.69884 0.00536 0.00000 0.04995 0.04885 -0.64999 D22 1.41251 -0.00737 0.00000 -0.00173 -0.00031 1.41220 D23 1.52669 -0.00053 0.00000 0.03326 0.03367 1.56036 D24 -2.66721 0.00626 0.00000 0.05905 0.05773 -2.60949 D25 -0.55587 -0.00648 0.00000 0.00737 0.00857 -0.54730 D26 -1.33933 -0.00719 0.00000 0.01689 0.01749 -1.32183 D27 2.86269 0.00504 0.00000 0.03791 0.03821 2.90091 D28 0.77228 -0.00071 0.00000 0.03327 0.03322 0.80550 D29 0.74596 -0.00513 0.00000 0.02372 0.02413 0.77009 D30 -1.33521 0.00710 0.00000 0.04474 0.04485 -1.29035 D31 2.85757 0.00135 0.00000 0.04010 0.03985 2.89742 D32 2.70363 -0.00609 0.00000 0.03452 0.03375 2.73738 D33 0.62246 0.00614 0.00000 0.05553 0.05447 0.67694 D34 -1.46794 0.00039 0.00000 0.05089 0.04947 -1.41847 D35 -0.03130 -0.00052 0.00000 -0.03655 -0.03665 -0.06794 D36 -2.14759 0.01143 0.00000 0.00261 0.00277 -2.14481 D37 2.04820 -0.01133 0.00000 -0.06152 -0.06158 1.98662 D38 2.10098 -0.01173 0.00000 -0.06097 -0.06174 2.03924 D39 -0.01531 0.00022 0.00000 -0.02181 -0.02232 -0.03763 D40 -2.10271 -0.02254 0.00000 -0.08594 -0.08667 -2.18938 D41 -2.10184 0.01066 0.00000 0.00771 0.00818 -2.09366 D42 2.06505 0.02261 0.00000 0.04687 0.04761 2.11266 D43 -0.02235 -0.00015 0.00000 -0.01727 -0.01674 -0.03909 Item Value Threshold Converged? Maximum Force 0.054326 0.000450 NO RMS Force 0.015431 0.000300 NO Maximum Displacement 0.182149 0.001800 NO RMS Displacement 0.055544 0.001200 NO Predicted change in Energy=-3.399480D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689230 -1.209696 -0.156559 2 1 0 1.264450 -2.073468 -0.523917 3 6 0 -0.674694 -1.213912 -0.177119 4 1 0 -1.232969 -2.079286 -0.566220 5 6 0 -1.426349 -0.096835 0.296509 6 1 0 -2.471034 -0.083188 -0.093958 7 1 0 -1.459173 -0.019083 1.406000 8 6 0 1.416692 -0.082344 0.326950 9 1 0 2.475682 -0.070762 -0.022755 10 1 0 1.403454 0.019351 1.434589 11 6 0 0.705406 2.091934 -0.611370 12 1 0 1.082751 2.204551 -1.653237 13 1 0 1.168980 2.875614 0.029552 14 6 0 -0.723417 2.114964 -0.551586 15 1 0 -1.182341 2.279503 -1.552934 16 1 0 -1.105717 2.885793 0.155044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100877 0.000000 3 C 1.364085 2.149275 0.000000 4 H 2.149153 2.497784 1.100883 0.000000 5 C 2.432982 3.438106 1.427294 2.170670 0.000000 6 H 3.355623 4.254399 2.124215 2.395880 1.115355 7 H 2.911149 3.919591 2.132906 2.860989 1.112696 8 C 1.426151 2.170651 2.430726 3.436020 2.843241 9 H 2.122849 2.393549 3.354920 4.252484 3.915157 10 H 2.133642 2.869662 2.904693 3.918959 3.052296 11 C 3.332848 4.203659 3.608583 4.599828 3.187371 12 H 3.748598 4.428298 4.117454 4.989532 3.923452 13 H 4.117591 4.980848 4.490664 5.538532 3.955054 14 C 3.633866 4.636307 3.350226 4.225115 2.470918 15 H 4.198470 5.098433 3.788737 4.469364 3.021087 16 H 4.482406 5.538316 4.135662 5.018808 3.003147 6 7 8 9 10 6 H 0.000000 7 H 1.810482 0.000000 8 C 3.910444 3.072287 0.000000 9 H 4.947244 4.186537 1.115297 0.000000 10 H 4.166368 2.863027 1.112376 1.811531 0.000000 11 C 3.884410 3.634773 2.472622 2.856152 2.994799 12 H 4.504940 4.556847 3.043444 3.126624 3.796396 13 H 4.692490 4.145005 2.983173 3.223560 3.191762 14 C 2.845252 2.987915 3.190620 3.910409 3.586093 15 H 3.061315 3.757050 3.983373 4.609374 4.551914 16 H 3.277338 3.182472 3.898966 4.647499 4.018664 11 12 13 14 15 11 C 0.000000 12 H 1.113804 0.000000 13 H 1.113479 1.813709 0.000000 14 C 1.430259 2.117524 2.120726 0.000000 15 H 2.117856 2.268551 2.896260 1.113725 0.000000 16 H 2.120794 2.919480 2.278179 1.113398 1.814014 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 1.531204 0.678071 -0.267005 2 1 0 2.328350 1.245054 -0.772000 3 6 0 1.520023 -0.685855 -0.284577 4 1 0 2.305241 -1.252357 -0.808459 5 6 0 0.488803 -1.426858 0.367089 6 1 0 0.402355 -2.471775 -0.013295 7 1 0 0.593120 -1.457839 1.474451 8 6 0 0.504454 1.416227 0.392402 9 1 0 0.445183 2.474920 0.046651 10 1 0 0.585021 1.405046 1.501800 11 6 0 -1.800095 0.723737 -0.176252 12 1 0 -2.078138 1.101021 -1.186652 13 1 0 -2.464400 1.195058 0.582953 14 6 0 -1.825595 -0.704757 -0.109946 15 1 0 -2.155585 -1.163194 -1.069803 16 1 0 -2.473915 -1.079323 0.714091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5255421 2.6774816 1.8683045 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 135.3987871283 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 0.004718 0.000864 0.018254 Ang= 2.16 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) = 0.244315457127 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0116 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 0.024510569 0.032621856 0.013580814 2 1 -0.000336486 0.003563844 -0.011420947 3 6 -0.025556177 0.032695312 0.013759466 4 1 0.000592544 0.003704687 -0.011482160 5 6 -0.019601479 -0.032395996 -0.005965424 6 1 0.007024089 0.009039471 -0.001773250 7 1 0.017185121 0.025663529 -0.009673862 8 6 0.019630992 -0.032467484 -0.005430373 9 1 -0.006987934 0.009238932 -0.002195918 10 1 -0.016834215 0.025319131 -0.010798734 11 6 -0.053420244 0.012754165 -0.001414471 12 1 0.009862154 -0.025252470 0.008842020 13 1 0.009619909 -0.024853629 0.010470662 14 6 0.053784815 0.010653782 -0.005160449 15 1 -0.010045352 -0.025882968 0.008742102 16 1 -0.009428307 -0.024402162 0.009920522 ------------------------------------------------------------------- Cartesian Forces: Max 0.053784815 RMS 0.019719104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040498886 RMS 0.013073576 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.12677 -0.01768 -0.00182 0.00088 0.00685 Eigenvalues --- 0.01291 0.01354 0.01792 0.01854 0.01998 Eigenvalues --- 0.02257 0.02430 0.03053 0.03289 0.03442 Eigenvalues --- 0.03474 0.04432 0.04717 0.04974 0.05406 Eigenvalues --- 0.05638 0.06531 0.06554 0.08186 0.09999 Eigenvalues --- 0.10904 0.11489 0.14314 0.28734 0.30309 Eigenvalues --- 0.30383 0.30446 0.30480 0.31666 0.32192 Eigenvalues --- 0.33256 0.35632 0.36029 0.36252 0.39628 Eigenvalues --- 0.41835 0.79165 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R5 R3 1 -0.63472 -0.62958 0.20609 0.12437 0.12076 D6 D15 D40 D42 D12 1 0.11119 -0.11083 0.09348 -0.08603 -0.08247 RFO step: Lambda0=6.033053050D-04 Lambda=-9.53650780D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.05601362 RMS(Int)= 0.00222727 Iteration 2 RMS(Cart)= 0.00300011 RMS(Int)= 0.00083350 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00083349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08036 0.00084 0.00000 0.00152 0.00152 2.08188 R2 2.57775 0.02240 0.00000 0.02400 0.02438 2.60213 R3 2.69503 -0.03017 0.00000 -0.04046 -0.04023 2.65480 R4 2.08037 0.00085 0.00000 0.00143 0.00143 2.08180 R5 2.69720 -0.03067 0.00000 -0.03170 -0.03153 2.66567 R6 2.10772 -0.00585 0.00000 -0.00391 -0.00391 2.10381 R7 2.10269 -0.00836 0.00000 -0.00797 -0.00797 2.09472 R8 4.66936 -0.04045 0.00000 -0.21599 -0.21623 4.45313 R9 2.10761 -0.00585 0.00000 -0.00629 -0.00629 2.10131 R10 2.10209 -0.00824 0.00000 -0.00993 -0.00993 2.09216 R11 4.67258 -0.04050 0.00000 0.08572 0.08574 4.75832 R12 2.10478 -0.00748 0.00000 -0.00772 -0.00772 2.09707 R13 2.10417 -0.00746 0.00000 -0.00756 -0.00756 2.09661 R14 2.70280 -0.03640 0.00000 -0.03190 -0.03229 2.67051 R15 2.10463 -0.00754 0.00000 -0.00715 -0.00715 2.09748 R16 2.10402 -0.00736 0.00000 -0.00625 -0.00625 2.09777 A1 2.11180 -0.00384 0.00000 -0.01262 -0.01255 2.09924 A2 2.05651 -0.00184 0.00000 0.00791 0.00796 2.06447 A3 2.11482 0.00566 0.00000 0.00458 0.00441 2.11923 A4 2.11159 -0.00387 0.00000 -0.01466 -0.01456 2.09702 A5 2.11665 0.00577 0.00000 0.01317 0.01294 2.12959 A6 2.05493 -0.00191 0.00000 0.00143 0.00153 2.05646 A7 1.96781 0.00922 0.00000 0.01199 0.01195 1.97976 A8 1.98352 0.01888 0.00000 0.03739 0.03680 2.02032 A9 2.02291 -0.01773 0.00000 0.00119 0.00109 2.02400 A10 1.89715 0.00364 0.00000 0.01173 0.01036 1.90751 A11 1.70656 -0.00267 0.00000 -0.01926 -0.01942 1.68714 A12 1.86302 -0.01471 0.00000 -0.05280 -0.05239 1.81064 A13 1.96735 0.00952 0.00000 0.02634 0.02553 1.99288 A14 1.98645 0.01835 0.00000 0.05168 0.04802 2.03446 A15 2.00393 -0.01742 0.00000 -0.06369 -0.06332 1.94060 A16 1.89924 0.00369 0.00000 0.01936 0.01795 1.91719 A17 1.71633 -0.00294 0.00000 0.00761 0.00809 1.72442 A18 1.86926 -0.01464 0.00000 -0.04853 -0.04774 1.82152 A19 1.92456 -0.01777 0.00000 -0.02282 -0.02223 1.90233 A20 1.85531 -0.01774 0.00000 -0.04043 -0.04004 1.81527 A21 1.86050 0.00831 0.00000 -0.02217 -0.02252 1.83799 A22 1.90309 0.00713 0.00000 0.02101 0.01928 1.92237 A23 1.95619 0.00904 0.00000 0.03047 0.02950 1.98568 A24 1.96115 0.00875 0.00000 0.02787 0.02718 1.98833 A25 1.85890 0.00882 0.00000 0.04180 0.04138 1.90027 A26 1.90035 -0.01874 0.00000 -0.06662 -0.06715 1.83320 A27 1.87990 -0.01702 0.00000 -0.04995 -0.05045 1.82945 A28 1.95675 0.00943 0.00000 0.02591 0.02655 1.98330 A29 1.96134 0.00802 0.00000 0.01908 0.02001 1.98135 A30 1.90377 0.00719 0.00000 0.02295 0.01968 1.92345 D1 -0.00533 -0.00006 0.00000 0.01170 0.01163 0.00630 D2 -3.14058 0.00232 0.00000 0.02208 0.02166 -3.11892 D3 3.12406 -0.00228 0.00000 -0.00092 -0.00056 3.12350 D4 -0.01119 0.00010 0.00000 0.00947 0.00948 -0.00172 D5 0.32534 0.00557 0.00000 0.00549 0.00631 0.33164 D6 -1.84840 -0.02221 0.00000 -0.08456 -0.08610 -1.93450 D7 2.27175 -0.00289 0.00000 -0.00769 -0.00748 2.26427 D8 -2.80442 0.00773 0.00000 0.01785 0.01839 -2.78603 D9 1.30503 -0.02004 0.00000 -0.07219 -0.07401 1.23101 D10 -0.85801 -0.00072 0.00000 0.00468 0.00461 -0.85340 D11 2.79385 -0.00781 0.00000 0.00750 0.00748 2.80133 D12 -1.32042 0.01987 0.00000 0.06331 0.06405 -1.25638 D13 0.84751 0.00067 0.00000 0.02322 0.02354 0.87106 D14 -0.34159 -0.00549 0.00000 0.01761 0.01735 -0.32425 D15 1.82732 0.02219 0.00000 0.07343 0.07391 1.90123 D16 -2.28794 0.00298 0.00000 0.03334 0.03341 -2.25453 D17 -0.66871 0.00007 0.00000 0.02160 0.02210 -0.64661 D18 1.44463 0.00607 0.00000 0.03987 0.03881 1.48344 D19 -2.77637 -0.00511 0.00000 0.00293 0.00414 -2.77223 D20 -2.76332 -0.00147 0.00000 0.01907 0.01973 -2.74360 D21 -0.64999 0.00452 0.00000 0.03735 0.03644 -0.61354 D22 1.41220 -0.00666 0.00000 0.00041 0.00177 1.41397 D23 1.56036 -0.00040 0.00000 0.02806 0.02833 1.58869 D24 -2.60949 0.00559 0.00000 0.04633 0.04504 -2.56444 D25 -0.54730 -0.00558 0.00000 0.00939 0.01037 -0.53693 D26 -1.32183 -0.00629 0.00000 0.01966 0.02028 -1.30155 D27 2.90091 0.00481 0.00000 0.02994 0.03054 2.93144 D28 0.80550 -0.00048 0.00000 0.02965 0.02970 0.83519 D29 0.77009 -0.00440 0.00000 0.02788 0.02811 0.79820 D30 -1.29035 0.00669 0.00000 0.03816 0.03836 -1.25200 D31 2.89742 0.00140 0.00000 0.03786 0.03752 2.93494 D32 2.73738 -0.00577 0.00000 0.03793 0.03692 2.77430 D33 0.67694 0.00533 0.00000 0.04821 0.04717 0.72411 D34 -1.41847 0.00004 0.00000 0.04792 0.04633 -1.37214 D35 -0.06794 -0.00075 0.00000 -0.03399 -0.03417 -0.10211 D36 -2.14481 0.01121 0.00000 0.00624 0.00639 -2.13842 D37 1.98662 -0.01151 0.00000 -0.05816 -0.05825 1.92837 D38 2.03924 -0.01188 0.00000 -0.05852 -0.05925 1.97999 D39 -0.03763 0.00008 0.00000 -0.01829 -0.01869 -0.05632 D40 -2.18938 -0.02264 0.00000 -0.08268 -0.08333 -2.27271 D41 -2.09366 0.01096 0.00000 0.01327 0.01362 -2.08003 D42 2.11266 0.02292 0.00000 0.05351 0.05418 2.16684 D43 -0.03909 0.00020 0.00000 -0.01089 -0.01046 -0.04955 Item Value Threshold Converged? Maximum Force 0.040499 0.000450 NO RMS Force 0.013074 0.000300 NO Maximum Displacement 0.192853 0.001800 NO RMS Displacement 0.058310 0.001200 NO Predicted change in Energy=-3.009049D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706589 -1.187871 -0.154318 2 1 0 1.255593 -2.057718 -0.548860 3 6 0 -0.669422 -1.157872 -0.196569 4 1 0 -1.228646 -2.007217 -0.620233 5 6 0 -1.408124 -0.051829 0.273336 6 1 0 -2.446922 -0.011751 -0.125032 7 1 0 -1.432644 0.078556 1.373845 8 6 0 1.447213 -0.110698 0.360277 9 1 0 2.507690 -0.086376 0.026706 10 1 0 1.393597 0.049200 1.454480 11 6 0 0.681986 2.074858 -0.628695 12 1 0 1.053116 2.148895 -1.671892 13 1 0 1.170563 2.842540 0.006049 14 6 0 -0.727297 2.058080 -0.525300 15 1 0 -1.246377 2.178600 -1.498952 16 1 0 -1.125964 2.783740 0.214147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101682 0.000000 3 C 1.376986 2.153953 0.000000 4 H 2.152566 2.485777 1.101639 0.000000 5 C 2.438337 3.434383 1.410610 2.157364 0.000000 6 H 3.365820 4.251379 2.116180 2.389833 1.113286 7 H 2.918122 3.935363 2.139501 2.892821 1.108477 8 C 1.404861 2.157345 2.426272 3.423216 2.857267 9 H 2.118968 2.405247 3.360357 4.250690 3.923725 10 H 2.142558 2.910587 2.905002 3.925486 3.042195 11 C 3.297126 4.172959 3.530380 4.507097 3.115288 12 H 3.681999 4.358646 4.009791 4.856509 3.832075 13 H 4.060198 4.932311 4.407936 5.446887 3.885672 14 C 3.567892 4.568610 3.233227 4.097194 2.356493 15 H 4.117674 5.010880 3.627826 4.277093 2.853416 16 H 4.389500 5.449193 3.989163 4.864155 2.850188 6 7 8 9 10 6 H 0.000000 7 H 1.812057 0.000000 8 C 3.925507 3.058875 0.000000 9 H 4.957497 4.167519 1.111967 0.000000 10 H 4.153091 2.827544 1.107123 1.816073 0.000000 11 C 3.794428 3.530871 2.517994 2.904079 2.991538 12 H 4.394477 4.443177 3.064439 3.161876 3.781381 13 H 4.609812 4.035736 2.987245 3.219765 3.154433 14 C 2.720574 2.832451 3.196301 3.920273 3.528925 15 H 2.850720 3.563404 3.994127 4.642281 4.497396 16 H 3.110425 2.959219 3.875612 4.634236 3.919735 11 12 13 14 15 11 C 0.000000 12 H 1.109720 0.000000 13 H 1.109479 1.819458 0.000000 14 C 1.413171 2.119621 2.121222 0.000000 15 H 2.118182 2.306178 2.923602 1.109941 0.000000 16 H 2.116974 2.951027 2.306686 1.110089 1.820824 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 1.545184 0.612220 -0.265502 2 1 0 2.370705 1.106203 -0.802342 3 6 0 1.429010 -0.759760 -0.281856 4 1 0 2.165358 -1.370949 -0.827612 5 6 0 0.371869 -1.428601 0.370007 6 1 0 0.208109 -2.465304 -0.001255 7 1 0 0.418796 -1.439328 1.477438 8 6 0 0.609490 1.418568 0.403762 9 1 0 0.593453 2.476781 0.062589 10 1 0 0.624637 1.380524 1.510127 11 6 0 -1.747234 0.779736 -0.211088 12 1 0 -1.966262 1.148956 -1.234407 13 1 0 -2.373305 1.316678 0.530986 14 6 0 -1.795848 -0.627456 -0.090681 15 1 0 -2.101147 -1.143696 -1.024628 16 1 0 -2.415164 -0.978104 0.761254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5036015 2.7901894 1.9239045 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 136.1735624990 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999683 0.005246 0.001416 0.024601 Ang= 2.89 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) = 0.215015355689 A.U. after 15 cycles NFock= 14 Conv=0.18D-08 -V/T= 1.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015013954 0.023348863 0.012395112 2 1 -0.000584039 0.004124424 -0.011809631 3 6 -0.016615373 0.023790402 0.011856883 4 1 0.001384293 0.004047280 -0.011771742 5 6 -0.021344779 -0.025523425 -0.003405824 6 1 0.005219530 0.007210156 -0.001094728 7 1 0.017109104 0.023337386 -0.008490752 8 6 0.020213161 -0.027338681 -0.002571518 9 1 -0.005119032 0.007495614 -0.001589902 10 1 -0.016107828 0.024053807 -0.010244972 11 6 -0.045490237 0.014040560 -0.001626508 12 1 0.009507043 -0.022974090 0.007642279 13 1 0.009632032 -0.022557615 0.010192819 14 6 0.042957894 0.012454970 -0.006278339 15 1 -0.008030372 -0.023684262 0.007562654 16 1 -0.007745350 -0.021825390 0.009234170 ------------------------------------------------------------------- Cartesian Forces: Max 0.045490237 RMS 0.016779826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034185839 RMS 0.011084067 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.12645 -0.01159 -0.00200 0.00161 0.00685 Eigenvalues --- 0.01293 0.01410 0.01790 0.01852 0.01989 Eigenvalues --- 0.02239 0.02443 0.03045 0.03326 0.03441 Eigenvalues --- 0.03477 0.04437 0.04715 0.04966 0.05509 Eigenvalues --- 0.05610 0.06514 0.06535 0.08104 0.09991 Eigenvalues --- 0.10900 0.11408 0.14300 0.28728 0.30309 Eigenvalues --- 0.30382 0.30446 0.30480 0.31753 0.32187 Eigenvalues --- 0.33255 0.35682 0.36019 0.36355 0.39908 Eigenvalues --- 0.41792 0.79097 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R5 R3 1 -0.64520 -0.62221 0.20740 0.12279 0.11726 D6 D15 D40 D42 D9 1 0.11164 -0.11079 0.09417 -0.08748 0.08382 RFO step: Lambda0=4.351215415D-04 Lambda=-8.01261620D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.297 Iteration 1 RMS(Cart)= 0.05698185 RMS(Int)= 0.00332071 Iteration 2 RMS(Cart)= 0.00473530 RMS(Int)= 0.00076278 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00076278 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08188 0.00068 0.00000 0.00120 0.00120 2.08308 R2 2.60213 0.01586 0.00000 0.01830 0.01846 2.62058 R3 2.65480 -0.02038 0.00000 -0.02338 -0.02363 2.63117 R4 2.08180 0.00070 0.00000 0.00133 0.00133 2.08313 R5 2.66567 -0.02166 0.00000 -0.03262 -0.03220 2.63347 R6 2.10381 -0.00422 0.00000 -0.00512 -0.00512 2.09868 R7 2.09472 -0.00606 0.00000 -0.00835 -0.00835 2.08636 R8 4.45313 -0.03419 0.00000 0.08690 0.08704 4.54017 R9 2.10131 -0.00424 0.00000 -0.00291 -0.00291 2.09841 R10 2.09216 -0.00587 0.00000 -0.00661 -0.00661 2.08555 R11 4.75832 -0.03377 0.00000 -0.22782 -0.22804 4.53028 R12 2.09707 -0.00554 0.00000 -0.00569 -0.00569 2.09137 R13 2.09661 -0.00554 0.00000 -0.00512 -0.00512 2.09149 R14 2.67051 -0.02886 0.00000 -0.03029 -0.03048 2.64002 R15 2.09748 -0.00545 0.00000 -0.00668 -0.00668 2.09080 R16 2.09777 -0.00533 0.00000 -0.00571 -0.00571 2.09206 A1 2.09924 -0.00393 0.00000 -0.01383 -0.01383 2.08541 A2 2.06447 -0.00115 0.00000 0.00205 0.00206 2.06653 A3 2.11923 0.00504 0.00000 0.01146 0.01136 2.13059 A4 2.09702 -0.00366 0.00000 -0.01185 -0.01219 2.08484 A5 2.12959 0.00455 0.00000 0.00287 0.00347 2.13306 A6 2.05646 -0.00092 0.00000 0.00879 0.00845 2.06491 A7 1.97976 0.00750 0.00000 0.02228 0.02128 2.00104 A8 2.02032 0.01572 0.00000 0.04512 0.04215 2.06248 A9 2.02400 -0.01499 0.00000 -0.05767 -0.05745 1.96655 A10 1.90751 0.00275 0.00000 0.01675 0.01568 1.92319 A11 1.68714 -0.00209 0.00000 0.01295 0.01374 1.70088 A12 1.81064 -0.01335 0.00000 -0.04973 -0.04942 1.76121 A13 1.99288 0.00755 0.00000 0.00805 0.00783 2.00071 A14 2.03446 0.01456 0.00000 0.03249 0.03184 2.06631 A15 1.94060 -0.01501 0.00000 -0.00457 -0.00460 1.93600 A16 1.91719 0.00276 0.00000 0.01114 0.01009 1.92728 A17 1.72442 -0.00189 0.00000 -0.01294 -0.01277 1.71166 A18 1.82152 -0.01336 0.00000 -0.04746 -0.04728 1.77424 A19 1.90233 -0.01585 0.00000 -0.04648 -0.04659 1.85573 A20 1.81527 -0.01622 0.00000 -0.06373 -0.06428 1.75099 A21 1.83799 0.00703 0.00000 0.03693 0.03639 1.87438 A22 1.92237 0.00535 0.00000 0.01690 0.01384 1.93622 A23 1.98568 0.00798 0.00000 0.02416 0.02453 2.01021 A24 1.98833 0.00787 0.00000 0.02019 0.02093 2.00926 A25 1.90027 0.00760 0.00000 -0.01723 -0.01745 1.88283 A26 1.83320 -0.01723 0.00000 -0.04183 -0.04159 1.79160 A27 1.82945 -0.01559 0.00000 -0.02660 -0.02587 1.80358 A28 1.98330 0.00892 0.00000 0.03371 0.03297 2.01627 A29 1.98135 0.00748 0.00000 0.02528 0.02431 2.00566 A30 1.92345 0.00477 0.00000 0.01494 0.01303 1.93648 D1 0.00630 -0.00008 0.00000 -0.01863 -0.01859 -0.01229 D2 -3.11892 0.00233 0.00000 -0.00508 -0.00502 -3.12393 D3 3.12350 -0.00229 0.00000 -0.03387 -0.03375 3.08975 D4 -0.00172 0.00013 0.00000 -0.02032 -0.02018 -0.02190 D5 0.33164 0.00446 0.00000 -0.03278 -0.03253 0.29911 D6 -1.93450 -0.02201 0.00000 -0.09031 -0.09074 -2.02524 D7 2.26427 -0.00288 0.00000 -0.04702 -0.04673 2.21754 D8 -2.78603 0.00666 0.00000 -0.01762 -0.01731 -2.80334 D9 1.23101 -0.01981 0.00000 -0.07515 -0.07551 1.15550 D10 -0.85340 -0.00068 0.00000 -0.03185 -0.03151 -0.88491 D11 2.80133 -0.00647 0.00000 -0.01915 -0.02004 2.78129 D12 -1.25638 0.01896 0.00000 0.06730 0.06835 -1.18802 D13 0.87106 0.00078 0.00000 -0.01378 -0.01430 0.85676 D14 -0.32425 -0.00408 0.00000 -0.00572 -0.00644 -0.33068 D15 1.90123 0.02134 0.00000 0.08073 0.08196 1.98319 D16 -2.25453 0.00316 0.00000 -0.00035 -0.00069 -2.25522 D17 -0.64661 -0.00006 0.00000 0.03530 0.03401 -0.61261 D18 1.48344 0.00468 0.00000 0.04211 0.04094 1.52438 D19 -2.77223 -0.00403 0.00000 0.02957 0.02857 -2.74366 D20 -2.74360 -0.00139 0.00000 0.02475 0.02438 -2.71922 D21 -0.61354 0.00335 0.00000 0.03157 0.03132 -0.58223 D22 1.41397 -0.00536 0.00000 0.01902 0.01894 1.43291 D23 1.58869 -0.00065 0.00000 0.01421 0.01501 1.60370 D24 -2.56444 0.00409 0.00000 0.02102 0.02194 -2.54250 D25 -0.53693 -0.00462 0.00000 0.00848 0.00957 -0.52736 D26 -1.30155 -0.00520 0.00000 0.02441 0.02532 -1.27623 D27 2.93144 0.00432 0.00000 0.05930 0.05818 2.98963 D28 0.83519 -0.00024 0.00000 0.04938 0.04928 0.88447 D29 0.79820 -0.00366 0.00000 0.02481 0.02564 0.82384 D30 -1.25200 0.00586 0.00000 0.05969 0.05851 -1.19349 D31 2.93494 0.00131 0.00000 0.04977 0.04960 2.98454 D32 2.77430 -0.00508 0.00000 0.01904 0.02004 2.79435 D33 0.72411 0.00444 0.00000 0.05392 0.05291 0.77701 D34 -1.37214 -0.00011 0.00000 0.04400 0.04400 -1.32814 D35 -0.10211 -0.00087 0.00000 -0.03708 -0.03786 -0.13997 D36 -2.13842 0.01021 0.00000 0.00616 0.00626 -2.13216 D37 1.92837 -0.01081 0.00000 -0.06635 -0.06728 1.86109 D38 1.97999 -0.01124 0.00000 -0.05630 -0.05676 1.92323 D39 -0.05632 -0.00015 0.00000 -0.01306 -0.01265 -0.06897 D40 -2.27271 -0.02118 0.00000 -0.08556 -0.08619 -2.35890 D41 -2.08003 0.01049 0.00000 0.00722 0.00708 -2.07296 D42 2.16684 0.02157 0.00000 0.05046 0.05119 2.21803 D43 -0.04955 0.00055 0.00000 -0.02205 -0.02234 -0.07190 Item Value Threshold Converged? Maximum Force 0.034186 0.000450 NO RMS Force 0.011084 0.000300 NO Maximum Displacement 0.250254 0.001800 NO RMS Displacement 0.060721 0.001200 NO Predicted change in Energy=-2.624668D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705716 -1.131797 -0.164817 2 1 0 1.266346 -1.983070 -0.584500 3 6 0 -0.680414 -1.140808 -0.205401 4 1 0 -1.203604 -1.994006 -0.667446 5 6 0 -1.445015 -0.086021 0.289421 6 1 0 -2.480192 -0.037124 -0.109820 7 1 0 -1.448380 0.088786 1.379546 8 6 0 1.423322 -0.055579 0.350405 9 1 0 2.485509 -0.011509 0.029675 10 1 0 1.337025 0.164811 1.428354 11 6 0 0.691037 2.007810 -0.625979 12 1 0 1.078949 2.016466 -1.662440 13 1 0 1.238274 2.732090 0.007181 14 6 0 -0.700595 2.053157 -0.511844 15 1 0 -1.253751 2.161186 -1.463935 16 1 0 -1.083277 2.758744 0.250588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102318 0.000000 3 C 1.386754 2.154761 0.000000 4 H 2.154425 2.471367 1.102343 0.000000 5 C 2.434260 3.422574 1.393570 2.148087 0.000000 6 H 3.369176 4.248362 2.113399 2.402084 1.110575 7 H 2.918049 3.939518 2.147959 2.930548 1.104056 8 C 1.392356 2.148001 2.431532 3.419687 2.869147 9 H 2.111998 2.398045 3.369517 4.245683 3.939802 10 H 2.148938 2.944481 2.905831 3.937977 3.016593 11 C 3.173329 4.032347 3.459995 4.427857 3.128068 12 H 3.506242 4.146488 3.897012 4.720587 3.821074 13 H 3.904206 4.752221 4.327343 5.362264 3.901468 14 C 3.498866 4.490575 3.208695 4.081269 2.402555 15 H 4.046103 4.929417 3.579914 4.231138 2.856708 16 H 4.302251 5.357508 3.946736 4.842096 2.867935 6 7 8 9 10 6 H 0.000000 7 H 1.816232 0.000000 8 C 3.930594 3.053956 0.000000 9 H 4.967726 4.160252 1.110428 0.000000 10 H 4.120425 2.786870 1.103627 1.818353 0.000000 11 C 3.808526 3.504554 2.397320 2.779868 2.834473 12 H 4.392646 4.399662 2.909211 2.992382 3.612235 13 H 4.637804 4.011055 2.814808 3.013874 2.936054 14 C 2.774502 2.827595 3.114685 3.835016 3.388527 15 H 2.858383 3.523934 3.920790 4.575319 4.366116 16 H 3.146131 2.921733 3.770068 4.523200 3.738112 11 12 13 14 15 11 C 0.000000 12 H 1.106707 0.000000 13 H 1.106771 1.823495 0.000000 14 C 1.397041 2.119432 2.118856 0.000000 15 H 2.123180 2.345599 2.949627 1.106404 0.000000 16 H 2.116710 2.980918 2.334429 1.107069 1.823657 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 1.459827 0.694565 -0.250935 2 1 0 2.241133 1.246148 -0.799042 3 6 0 1.450951 -0.691719 -0.285933 4 1 0 2.218624 -1.224065 -0.871122 5 6 0 0.478404 -1.445192 0.368642 6 1 0 0.360116 -2.481220 -0.013497 7 1 0 0.473175 -1.443346 1.472685 8 6 0 0.481582 1.423491 0.420154 9 1 0 0.397595 2.484951 0.105035 10 1 0 0.428751 1.342775 1.519557 11 6 0 -1.713368 0.706436 -0.224185 12 1 0 -1.877966 1.090940 -1.248814 13 1 0 -2.327162 1.262246 0.510167 14 6 0 -1.752223 -0.684345 -0.097926 15 1 0 -2.009882 -1.239694 -1.019516 16 1 0 -2.335425 -1.058146 0.765642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4715474 2.9165989 1.9811289 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 136.9364379484 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999669 -0.004905 0.003215 -0.025050 Ang= -2.95 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) = 0.189686556054 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0090 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 0.008769259 0.015773647 0.009873102 2 1 -0.000939804 0.004264457 -0.011394448 3 6 -0.009958010 0.015960276 0.010598006 4 1 0.001456468 0.004623534 -0.011592129 5 6 -0.021349405 -0.020817304 -0.001489304 6 1 0.003768731 0.005963538 -0.000526284 7 1 0.016351092 0.022205574 -0.007648740 8 6 0.021202079 -0.020843699 -0.000508295 9 1 -0.003798191 0.006321646 -0.001041669 10 1 -0.015552506 0.021400402 -0.009613333 11 6 -0.033283081 0.014896211 -0.002245099 12 1 0.007360472 -0.020685091 0.006571090 13 1 0.007865646 -0.020325833 0.009882020 14 6 0.033174146 0.012641108 -0.006050755 15 1 -0.007569418 -0.022004140 0.006408776 16 1 -0.007497477 -0.019374325 0.008777060 ------------------------------------------------------------------- Cartesian Forces: Max 0.033283081 RMS 0.014075116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029050619 RMS 0.009390758 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.12551 -0.00350 -0.00195 0.00190 0.00687 Eigenvalues --- 0.01291 0.01443 0.01790 0.01848 0.01975 Eigenvalues --- 0.02216 0.02442 0.03034 0.03287 0.03416 Eigenvalues --- 0.03467 0.04496 0.04705 0.04966 0.05526 Eigenvalues --- 0.05593 0.06478 0.06513 0.07996 0.09983 Eigenvalues --- 0.10892 0.11311 0.14277 0.28810 0.30309 Eigenvalues --- 0.30382 0.30445 0.30479 0.31794 0.32178 Eigenvalues --- 0.33255 0.35701 0.36007 0.36631 0.39978 Eigenvalues --- 0.41722 0.79016 Eigenvectors required to have negative eigenvalues: R11 R8 R14 R5 R3 1 -0.64549 -0.63216 0.20584 0.11944 0.11233 D15 D6 D40 D42 D12 1 -0.10851 0.10617 0.09136 -0.08762 -0.08304 RFO step: Lambda0=6.152803629D-04 Lambda=-6.65199539D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.05259401 RMS(Int)= 0.00268765 Iteration 2 RMS(Cart)= 0.00380099 RMS(Int)= 0.00076900 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00076900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08308 0.00057 0.00000 0.00091 0.00091 2.08399 R2 2.62058 0.01184 0.00000 0.01547 0.01579 2.63637 R3 2.63117 -0.01294 0.00000 -0.01999 -0.01972 2.61145 R4 2.08313 0.00059 0.00000 0.00060 0.00060 2.08373 R5 2.63347 -0.01330 0.00000 -0.01214 -0.01206 2.62140 R6 2.09868 -0.00306 0.00000 -0.00212 -0.00212 2.09656 R7 2.08636 -0.00409 0.00000 -0.00397 -0.00397 2.08240 R8 4.54017 -0.02902 0.00000 -0.22235 -0.22256 4.31761 R9 2.09841 -0.00308 0.00000 -0.00529 -0.00529 2.09312 R10 2.08555 -0.00390 0.00000 -0.00626 -0.00626 2.07929 R11 4.53028 -0.02905 0.00000 0.11491 0.11491 4.64519 R12 2.09137 -0.00374 0.00000 -0.00528 -0.00528 2.08610 R13 2.09149 -0.00376 0.00000 -0.00515 -0.00515 2.08634 R14 2.64002 -0.02031 0.00000 -0.02401 -0.02433 2.61570 R15 2.09080 -0.00388 0.00000 -0.00388 -0.00388 2.08692 R16 2.09206 -0.00371 0.00000 -0.00307 -0.00307 2.08899 A1 2.08541 -0.00326 0.00000 -0.00994 -0.00998 2.07543 A2 2.06653 -0.00048 0.00000 0.00631 0.00625 2.07277 A3 2.13059 0.00367 0.00000 0.00325 0.00331 2.13390 A4 2.08484 -0.00343 0.00000 -0.01053 -0.01046 2.07437 A5 2.13306 0.00404 0.00000 0.00892 0.00876 2.14183 A6 2.06491 -0.00067 0.00000 0.00134 0.00139 2.06630 A7 2.00104 0.00590 0.00000 0.00711 0.00715 2.00819 A8 2.06248 0.01236 0.00000 0.02494 0.02451 2.08699 A9 1.96655 -0.01264 0.00000 0.00613 0.00602 1.97257 A10 1.92319 0.00213 0.00000 0.00822 0.00728 1.93047 A11 1.70088 -0.00134 0.00000 -0.01668 -0.01681 1.68407 A12 1.76121 -0.01226 0.00000 -0.04415 -0.04379 1.71742 A13 2.00071 0.00640 0.00000 0.02179 0.02123 2.02194 A14 2.06631 0.01143 0.00000 0.03404 0.03004 2.09635 A15 1.93600 -0.01223 0.00000 -0.06361 -0.06320 1.87280 A16 1.92728 0.00211 0.00000 0.01982 0.01897 1.94626 A17 1.71166 -0.00177 0.00000 0.01942 0.01990 1.73155 A18 1.77424 -0.01192 0.00000 -0.04924 -0.04899 1.72525 A19 1.85573 -0.01406 0.00000 -0.02275 -0.02225 1.83348 A20 1.75099 -0.01476 0.00000 -0.03763 -0.03715 1.71384 A21 1.87438 0.00582 0.00000 -0.02444 -0.02454 1.84984 A22 1.93622 0.00341 0.00000 0.01595 0.01434 1.95056 A23 2.01021 0.00719 0.00000 0.02695 0.02588 2.03609 A24 2.00926 0.00717 0.00000 0.02497 0.02392 2.03318 A25 1.88283 0.00647 0.00000 0.04187 0.04144 1.92426 A26 1.79160 -0.01549 0.00000 -0.05976 -0.05998 1.73162 A27 1.80358 -0.01376 0.00000 -0.05141 -0.05168 1.75190 A28 2.01627 0.00780 0.00000 0.02290 0.02327 2.03955 A29 2.00566 0.00627 0.00000 0.01651 0.01723 2.02289 A30 1.93648 0.00340 0.00000 0.01274 0.00983 1.94632 D1 -0.01229 -0.00011 0.00000 0.01569 0.01568 0.00340 D2 -3.12393 0.00227 0.00000 0.02640 0.02616 -3.09777 D3 3.08975 -0.00219 0.00000 0.00434 0.00465 3.09440 D4 -0.02190 0.00019 0.00000 0.01505 0.01512 -0.00678 D5 0.29911 0.00338 0.00000 -0.00117 -0.00061 0.29850 D6 -2.02524 -0.02050 0.00000 -0.09721 -0.09817 -2.12341 D7 2.21754 -0.00281 0.00000 -0.00443 -0.00428 2.21326 D8 -2.80334 0.00550 0.00000 0.01042 0.01076 -2.79257 D9 1.15550 -0.01838 0.00000 -0.08562 -0.08679 1.06871 D10 -0.88491 -0.00069 0.00000 0.00715 0.00709 -0.87781 D11 2.78129 -0.00561 0.00000 0.01631 0.01638 2.79767 D12 -1.18802 0.01834 0.00000 0.06536 0.06583 -1.12219 D13 0.85676 0.00059 0.00000 0.02903 0.02932 0.88607 D14 -0.33068 -0.00322 0.00000 0.02711 0.02700 -0.30368 D15 1.98319 0.02073 0.00000 0.07616 0.07646 2.05965 D16 -2.25522 0.00298 0.00000 0.03983 0.03994 -2.21528 D17 -0.61261 -0.00046 0.00000 0.00301 0.00340 -0.60921 D18 1.52438 0.00344 0.00000 0.01774 0.01681 1.54119 D19 -2.74366 -0.00355 0.00000 -0.00904 -0.00789 -2.75156 D20 -2.71922 -0.00146 0.00000 0.00175 0.00224 -2.71697 D21 -0.58223 0.00244 0.00000 0.01647 0.01565 -0.56657 D22 1.43291 -0.00455 0.00000 -0.01031 -0.00905 1.42387 D23 1.60370 -0.00063 0.00000 0.00730 0.00745 1.61115 D24 -2.54250 0.00328 0.00000 0.02202 0.02086 -2.52164 D25 -0.52736 -0.00372 0.00000 -0.00476 -0.00383 -0.53120 D26 -1.27623 -0.00408 0.00000 0.00717 0.00808 -1.26814 D27 2.98963 0.00307 0.00000 0.01296 0.01393 3.00356 D28 0.88447 -0.00031 0.00000 0.01245 0.01300 0.89747 D29 0.82384 -0.00246 0.00000 0.01753 0.01766 0.84150 D30 -1.19349 0.00468 0.00000 0.02332 0.02351 -1.16998 D31 2.98454 0.00130 0.00000 0.02280 0.02258 3.00712 D32 2.79435 -0.00363 0.00000 0.03196 0.03079 2.82514 D33 0.77701 0.00352 0.00000 0.03775 0.03664 0.81366 D34 -1.32814 0.00014 0.00000 0.03723 0.03571 -1.29243 D35 -0.13997 -0.00101 0.00000 -0.01830 -0.01828 -0.15824 D36 -2.13216 0.00952 0.00000 0.01514 0.01531 -2.11685 D37 1.86109 -0.01025 0.00000 -0.04509 -0.04507 1.81602 D38 1.92323 -0.01030 0.00000 -0.04776 -0.04827 1.87496 D39 -0.06897 0.00024 0.00000 -0.01431 -0.01469 -0.08365 D40 -2.35890 -0.01953 0.00000 -0.07454 -0.07507 -2.43396 D41 -2.07296 0.00967 0.00000 0.02988 0.03030 -2.04266 D42 2.21803 0.02021 0.00000 0.06332 0.06389 2.28192 D43 -0.07190 0.00043 0.00000 0.00310 0.00350 -0.06839 Item Value Threshold Converged? Maximum Force 0.029051 0.000450 NO RMS Force 0.009391 0.000300 NO Maximum Displacement 0.196335 0.001800 NO RMS Displacement 0.055802 0.001200 NO Predicted change in Energy=-2.047997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721011 -1.120016 -0.164573 2 1 0 1.256020 -1.973575 -0.613318 3 6 0 -0.672592 -1.091462 -0.222739 4 1 0 -1.201878 -1.925198 -0.713252 5 6 0 -1.422077 -0.033408 0.270291 6 1 0 -2.455197 0.036506 -0.128024 7 1 0 -1.406811 0.187475 1.349777 8 6 0 1.457749 -0.087576 0.384050 9 1 0 2.522335 -0.040327 0.081948 10 1 0 1.326330 0.182606 1.442550 11 6 0 0.664881 2.001367 -0.640684 12 1 0 1.054606 1.980057 -1.673296 13 1 0 1.225093 2.710379 -0.006351 14 6 0 -0.711725 1.998354 -0.496238 15 1 0 -1.310667 2.057290 -1.422191 16 1 0 -1.116128 2.660667 0.291040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102801 0.000000 3 C 1.395108 2.156436 0.000000 4 H 2.155660 2.460404 1.102662 0.000000 5 C 2.441854 3.423042 1.387186 2.143528 0.000000 6 H 3.380411 4.248419 2.111626 2.400330 1.109451 7 H 2.920688 3.951525 2.155821 2.959979 1.101958 8 C 1.381919 2.142996 2.431940 3.413875 2.882581 9 H 2.114537 2.413379 3.377170 4.249100 3.948912 10 H 2.155477 2.980043 2.896917 3.934738 2.995763 11 C 3.157984 4.018751 3.395453 4.348329 3.053781 12 H 3.463811 4.098211 3.810716 4.611337 3.737049 13 H 3.866660 4.723218 4.254647 5.280007 3.822617 14 C 3.447748 4.434180 3.102144 3.960001 2.284781 15 H 3.975499 4.846651 3.429353 4.046559 2.692197 16 H 4.228029 5.284047 3.813026 4.695330 2.711472 6 7 8 9 10 6 H 0.000000 7 H 1.818186 0.000000 8 C 3.948261 3.035455 0.000000 9 H 4.982551 4.134910 1.107629 0.000000 10 H 4.097316 2.734720 1.100315 1.825203 0.000000 11 C 3.722685 3.397653 2.458130 2.853217 2.843461 12 H 4.299300 4.290792 2.944538 3.052386 3.607376 13 H 4.550707 3.889865 2.834624 3.042535 2.915338 14 C 2.650306 2.677723 3.135703 3.866480 3.348061 15 H 2.658643 3.345035 3.940442 4.621076 4.321451 16 H 2.975726 2.705939 3.766476 4.536244 3.665019 11 12 13 14 15 11 C 0.000000 12 H 1.103915 0.000000 13 H 1.104044 1.827879 0.000000 14 C 1.384167 2.122670 2.120904 0.000000 15 H 2.125246 2.379819 2.976778 1.104352 0.000000 16 H 2.115367 3.005650 2.360556 1.105445 1.826765 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 1.498554 0.594213 -0.254447 2 1 0 2.314750 1.054043 -0.836299 3 6 0 1.348395 -0.792506 -0.282555 4 1 0 2.052270 -1.391864 -0.883548 5 6 0 0.320053 -1.448848 0.377757 6 1 0 0.106823 -2.474765 0.013193 7 1 0 0.267495 -1.409381 1.477753 8 6 0 0.624609 1.417119 0.430204 9 1 0 0.618707 2.480280 0.119569 10 1 0 0.508387 1.314389 1.519531 11 6 0 -1.653052 0.794810 -0.253458 12 1 0 -1.757079 1.175754 -1.284325 13 1 0 -2.209731 1.415419 0.470328 14 6 0 -1.739993 -0.576482 -0.086367 15 1 0 -1.987197 -1.173530 -0.981921 16 1 0 -2.305822 -0.920180 0.798911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4518966 3.0164752 2.0299746 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 137.5733245927 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999319 0.005893 0.001283 0.036416 Ang= 4.23 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) = 0.169987551807 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0080 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 0.004260650 0.012008839 0.009050281 2 1 -0.000803659 0.004647532 -0.010704464 3 6 -0.005503428 0.011680414 0.009678029 4 1 0.001798399 0.004737438 -0.010871228 5 6 -0.021358007 -0.019979965 0.000507604 6 1 0.002607208 0.004401446 -0.000020895 7 1 0.015672092 0.019046658 -0.006872033 8 6 0.017929473 -0.018306691 0.000104600 9 1 -0.002703701 0.005018001 -0.000452929 10 1 -0.013912912 0.019907584 -0.009369032 11 6 -0.024106176 0.013947991 -0.002439755 12 1 0.006893940 -0.018513498 0.005640713 13 1 0.007642419 -0.018245209 0.009253478 14 6 0.022531648 0.015676310 -0.006389105 15 1 -0.005365052 -0.019402367 0.005069082 16 1 -0.005582893 -0.016624484 0.007815655 ------------------------------------------------------------------- Cartesian Forces: Max 0.024106176 RMS 0.012045179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025103322 RMS 0.007809618 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12533 -0.00377 0.00071 0.00467 0.00688 Eigenvalues --- 0.01290 0.01460 0.01789 0.01841 0.01962 Eigenvalues --- 0.02190 0.02454 0.03020 0.03253 0.03380 Eigenvalues --- 0.03516 0.04549 0.04709 0.04952 0.05408 Eigenvalues --- 0.05773 0.06442 0.06489 0.07874 0.09899 Eigenvalues --- 0.10883 0.11230 0.14253 0.28892 0.30309 Eigenvalues --- 0.30385 0.30444 0.30479 0.31788 0.32168 Eigenvalues --- 0.33253 0.35693 0.35992 0.36833 0.39944 Eigenvalues --- 0.41645 0.78946 Eigenvectors required to have negative eigenvalues: R11 R8 R14 R5 R3 1 -0.64295 -0.63366 0.20614 0.11889 0.11141 D15 D6 D40 D42 D12 1 -0.11006 0.10896 0.09391 -0.09003 -0.08502 RFO step: Lambda0=2.881301318D-04 Lambda=-5.49965284D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.08253014 RMS(Int)= 0.00309951 Iteration 2 RMS(Cart)= 0.00313883 RMS(Int)= 0.00144403 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00144403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00144403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08399 0.00037 0.00000 0.00057 0.00057 2.08456 R2 2.63637 0.00762 0.00000 0.01854 0.01887 2.65524 R3 2.61145 -0.00941 0.00000 -0.01401 -0.01455 2.59690 R4 2.08373 0.00039 0.00000 0.00069 0.00069 2.08442 R5 2.62140 -0.01014 0.00000 -0.01640 -0.01550 2.60591 R6 2.09656 -0.00214 0.00000 -0.00631 -0.00631 2.09024 R7 2.08240 -0.00270 0.00000 -0.00503 -0.00503 2.07737 R8 4.31761 -0.02083 0.00000 0.01089 0.01113 4.32874 R9 2.09312 -0.00226 0.00000 -0.00629 -0.00629 2.08683 R10 2.07929 -0.00246 0.00000 -0.00401 -0.00401 2.07528 R11 4.64519 -0.02510 0.00000 -0.19441 -0.19477 4.45043 R12 2.08610 -0.00249 0.00000 -0.00602 -0.00602 2.08007 R13 2.08634 -0.00252 0.00000 -0.00557 -0.00557 2.08077 R14 2.61570 -0.01251 0.00000 -0.00118 -0.00166 2.61403 R15 2.08692 -0.00238 0.00000 -0.00612 -0.00612 2.08080 R16 2.08899 -0.00235 0.00000 -0.00478 -0.00478 2.08421 A1 2.07543 -0.00310 0.00000 -0.01277 -0.01224 2.06319 A2 2.07277 -0.00058 0.00000 0.00270 0.00324 2.07602 A3 2.13390 0.00360 0.00000 0.00932 0.00812 2.14201 A4 2.07437 -0.00293 0.00000 -0.01253 -0.01275 2.06163 A5 2.14183 0.00321 0.00000 0.00709 0.00743 2.14926 A6 2.06630 -0.00036 0.00000 0.00493 0.00471 2.07101 A7 2.00819 0.00476 0.00000 0.02699 0.02540 2.03359 A8 2.08699 0.00946 0.00000 0.04109 0.03548 2.12246 A9 1.97257 -0.01053 0.00000 -0.05281 -0.05285 1.91972 A10 1.93047 0.00172 0.00000 0.02602 0.02419 1.95466 A11 1.68407 -0.00070 0.00000 0.01592 0.01723 1.70130 A12 1.71742 -0.01044 0.00000 -0.08714 -0.08690 1.63052 A13 2.02194 0.00498 0.00000 0.02403 0.02318 2.04513 A14 2.09635 0.00815 0.00000 0.03182 0.02742 2.12376 A15 1.87280 -0.00962 0.00000 -0.03253 -0.03321 1.83959 A16 1.94626 0.00165 0.00000 0.02592 0.02344 1.96970 A17 1.73155 -0.00146 0.00000 -0.00520 -0.00415 1.72740 A18 1.72525 -0.01060 0.00000 -0.08157 -0.08092 1.64432 A19 1.83348 -0.01223 0.00000 -0.04630 -0.04475 1.78873 A20 1.71384 -0.01300 0.00000 -0.09611 -0.09575 1.61809 A21 1.84984 0.00492 0.00000 0.02017 0.01816 1.86799 A22 1.95056 0.00230 0.00000 0.03283 0.02763 1.97819 A23 2.03609 0.00591 0.00000 0.02836 0.02750 2.06359 A24 2.03318 0.00603 0.00000 0.02516 0.02467 2.05785 A25 1.92426 0.00430 0.00000 -0.00742 -0.00899 1.91528 A26 1.73162 -0.01283 0.00000 -0.07576 -0.07502 1.65660 A27 1.75190 -0.01148 0.00000 -0.03357 -0.03188 1.72002 A28 2.03955 0.00675 0.00000 0.03539 0.03387 2.07341 A29 2.02289 0.00553 0.00000 0.02085 0.01948 2.04236 A30 1.94632 0.00179 0.00000 0.02975 0.02613 1.97244 D1 0.00340 -0.00037 0.00000 -0.01981 -0.01981 -0.01641 D2 -3.09777 0.00170 0.00000 -0.00512 -0.00498 -3.10275 D3 3.09440 -0.00218 0.00000 -0.03734 -0.03729 3.05711 D4 -0.00678 -0.00011 0.00000 -0.02265 -0.02246 -0.02924 D5 0.29850 0.00234 0.00000 -0.04154 -0.04075 0.25775 D6 -2.12341 -0.01918 0.00000 -0.16739 -0.16868 -2.29209 D7 2.21326 -0.00296 0.00000 -0.05614 -0.05552 2.15774 D8 -2.79257 0.00421 0.00000 -0.02360 -0.02272 -2.81529 D9 1.06871 -0.01730 0.00000 -0.14946 -0.15065 0.91806 D10 -0.87781 -0.00108 0.00000 -0.03820 -0.03749 -0.91530 D11 2.79767 -0.00423 0.00000 -0.00357 -0.00483 2.79284 D12 -1.12219 0.01653 0.00000 0.12612 0.12741 -0.99478 D13 0.88607 0.00054 0.00000 -0.00618 -0.00698 0.87909 D14 -0.30368 -0.00211 0.00000 0.01144 0.01045 -0.29322 D15 2.05965 0.01865 0.00000 0.14113 0.14270 2.20234 D16 -2.21528 0.00266 0.00000 0.00883 0.00831 -2.20697 D17 -0.60921 -0.00024 0.00000 0.07960 0.07728 -0.53193 D18 1.54119 0.00238 0.00000 0.07566 0.07351 1.61470 D19 -2.75156 -0.00222 0.00000 0.07749 0.07601 -2.67554 D20 -2.71697 -0.00127 0.00000 0.05988 0.05930 -2.65767 D21 -0.56657 0.00135 0.00000 0.05594 0.05553 -0.51104 D22 1.42387 -0.00325 0.00000 0.05778 0.05803 1.48190 D23 1.61115 -0.00099 0.00000 0.04578 0.04701 1.65816 D24 -2.52164 0.00164 0.00000 0.04184 0.04325 -2.47839 D25 -0.53120 -0.00297 0.00000 0.04368 0.04575 -0.48545 D26 -1.26814 -0.00310 0.00000 0.08267 0.08416 -1.18399 D27 3.00356 0.00268 0.00000 0.09575 0.09498 3.09854 D28 0.89747 -0.00014 0.00000 0.10165 0.10143 0.99891 D29 0.84150 -0.00184 0.00000 0.09480 0.09581 0.93731 D30 -1.16998 0.00393 0.00000 0.10788 0.10663 -1.06335 D31 3.00712 0.00112 0.00000 0.11379 0.11309 3.12021 D32 2.82514 -0.00307 0.00000 0.10054 0.10095 2.92609 D33 0.81366 0.00270 0.00000 0.11362 0.11178 0.92543 D34 -1.29243 -0.00011 0.00000 0.11952 0.11823 -1.17420 D35 -0.15824 -0.00082 0.00000 -0.09402 -0.09554 -0.25379 D36 -2.11685 0.00843 0.00000 -0.01375 -0.01360 -2.13045 D37 1.81602 -0.00906 0.00000 -0.12897 -0.13047 1.68555 D38 1.87496 -0.00935 0.00000 -0.12180 -0.12326 1.75169 D39 -0.08365 -0.00010 0.00000 -0.04153 -0.04132 -0.12497 D40 -2.43396 -0.01759 0.00000 -0.15674 -0.15819 -2.59215 D41 -2.04266 0.00908 0.00000 -0.00187 -0.00184 -2.04450 D42 2.28192 0.01833 0.00000 0.07840 0.08010 2.36202 D43 -0.06839 0.00084 0.00000 -0.03681 -0.03677 -0.10516 Item Value Threshold Converged? Maximum Force 0.025103 0.000450 NO RMS Force 0.007810 0.000300 NO Maximum Displacement 0.340474 0.001800 NO RMS Displacement 0.082616 0.001200 NO Predicted change in Energy=-2.816341D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728888 -1.062182 -0.174355 2 1 0 1.276267 -1.893509 -0.649862 3 6 0 -0.674164 -1.061311 -0.250061 4 1 0 -1.165914 -1.884240 -0.795625 5 6 0 -1.456578 -0.051247 0.268784 6 1 0 -2.485412 0.030371 -0.129108 7 1 0 -1.401483 0.233318 1.329180 8 6 0 1.442809 -0.035831 0.396088 9 1 0 2.513858 0.038202 0.137523 10 1 0 1.222492 0.326712 1.409029 11 6 0 0.673693 1.923591 -0.660061 12 1 0 1.043360 1.799886 -1.689452 13 1 0 1.314262 2.571092 -0.041335 14 6 0 -0.693542 1.982515 -0.458368 15 1 0 -1.357796 2.024384 -1.335560 16 1 0 -1.049791 2.601385 0.382172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103102 0.000000 3 C 1.405093 2.157910 0.000000 4 H 2.156857 2.446545 1.103028 0.000000 5 C 2.448392 3.421444 1.378986 2.139466 0.000000 6 H 3.395210 4.257080 2.118259 2.418896 1.106110 7 H 2.911601 3.950993 2.167732 3.009044 1.099297 8 C 1.374221 2.138391 2.439404 3.412071 2.902221 9 H 2.119960 2.425514 3.394501 4.255264 3.973612 10 H 2.163279 3.028416 2.876889 3.931068 2.936057 11 C 3.025524 3.864383 3.300675 4.231088 3.049720 12 H 3.253590 3.843978 3.634306 4.387779 3.675741 13 H 3.682531 4.506042 4.146294 5.154630 3.827583 14 C 3.372558 4.352055 3.051007 3.910073 2.290668 15 H 3.902505 4.770573 3.341733 3.950404 2.625247 16 H 4.110370 5.165241 3.735794 4.639129 2.686036 6 7 8 9 10 6 H 0.000000 7 H 1.828304 0.000000 8 C 3.963727 3.005511 0.000000 9 H 5.006382 4.097318 1.104303 0.000000 10 H 4.025200 2.626850 1.098192 1.835100 0.000000 11 C 3.721040 3.334735 2.355064 2.752642 2.670644 12 H 4.244772 4.188500 2.806937 2.933212 3.435537 13 H 4.571705 3.836505 2.646491 2.808301 2.673802 14 C 2.670220 2.599269 3.060688 3.797743 3.146433 15 H 2.589041 3.211023 3.884132 4.593975 4.131918 16 H 2.988733 2.574539 3.628795 4.396516 3.375180 11 12 13 14 15 11 C 0.000000 12 H 1.100728 0.000000 13 H 1.101094 1.839683 0.000000 14 C 1.383287 2.136761 2.133452 0.000000 15 H 2.143224 2.437456 3.018908 1.101114 0.000000 16 H 2.125100 3.052099 2.401879 1.102915 1.838042 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 1.429290 0.650334 -0.233676 2 1 0 2.214571 1.149042 -0.826515 3 6 0 1.343704 -0.751022 -0.289933 4 1 0 2.055994 -1.289847 -0.937219 5 6 0 0.375222 -1.474469 0.373595 6 1 0 0.184979 -2.499657 0.004438 7 1 0 0.243517 -1.397858 1.462281 8 6 0 0.531024 1.422176 0.463362 9 1 0 0.478688 2.494144 0.203304 10 1 0 0.301059 1.227739 1.519457 11 6 0 -1.593671 0.754348 -0.302146 12 1 0 -1.594281 1.110772 -1.343570 13 1 0 -2.114468 1.432680 0.391427 14 6 0 -1.696370 -0.606483 -0.076147 15 1 0 -1.894366 -1.272575 -0.930296 16 1 0 -2.210891 -0.923749 0.846366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3933649 3.1950803 2.1078347 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 138.5015063098 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.002913 0.006185 -0.014685 Ang= -1.86 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) = 0.143550023999 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0068 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 -0.000517338 0.007470587 0.007373906 2 1 -0.000895140 0.004359423 -0.008932524 3 6 -0.002009124 0.008710630 0.009606355 4 1 0.001750045 0.004922671 -0.009320733 5 6 -0.014525389 -0.017452666 0.000786650 6 1 0.001406515 0.002489317 0.000758492 7 1 0.013086278 0.015202519 -0.006396135 8 6 0.012652422 -0.013708862 0.001318744 9 1 -0.001359430 0.002999646 0.000255714 10 1 -0.010806596 0.014604366 -0.008836229 11 6 -0.026458355 0.013483473 -0.000818806 12 1 0.004160553 -0.013778261 0.004713266 13 1 0.005125406 -0.014372277 0.007342896 14 6 0.026420292 0.013742942 -0.007317432 15 1 -0.003608363 -0.015898296 0.004109859 16 1 -0.004421776 -0.012775213 0.005355977 ------------------------------------------------------------------- Cartesian Forces: Max 0.026458355 RMS 0.010274006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019308463 RMS 0.006057195 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.12493 -0.00194 0.00333 0.00599 0.00706 Eigenvalues --- 0.01288 0.01557 0.01786 0.01831 0.01930 Eigenvalues --- 0.02153 0.02449 0.02993 0.03294 0.03453 Eigenvalues --- 0.03542 0.04407 0.04671 0.04927 0.05290 Eigenvalues --- 0.05664 0.06370 0.06438 0.07635 0.09723 Eigenvalues --- 0.10868 0.11096 0.14198 0.29167 0.30309 Eigenvalues --- 0.30383 0.30442 0.30478 0.31773 0.32147 Eigenvalues --- 0.33251 0.35670 0.35962 0.36980 0.39890 Eigenvalues --- 0.41508 0.78818 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R5 D15 1 -0.63424 -0.63206 0.20609 0.12041 -0.11947 D6 R3 D40 D42 D12 1 0.11751 0.10741 0.10280 -0.09586 -0.09483 RFO step: Lambda0=6.349746272D-07 Lambda=-3.82325061D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.08197687 RMS(Int)= 0.00325182 Iteration 2 RMS(Cart)= 0.00345192 RMS(Int)= 0.00142621 Iteration 3 RMS(Cart)= 0.00000418 RMS(Int)= 0.00142620 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00142620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08456 0.00012 0.00000 0.00059 0.00059 2.08515 R2 2.65524 0.00096 0.00000 0.01135 0.01215 2.66739 R3 2.59690 -0.00705 0.00000 -0.01909 -0.01801 2.57890 R4 2.08442 0.00016 0.00000 0.00093 0.00093 2.08535 R5 2.60591 -0.00959 0.00000 -0.03114 -0.03135 2.57455 R6 2.09024 -0.00140 0.00000 -0.00479 -0.00479 2.08545 R7 2.07737 -0.00158 0.00000 -0.00624 -0.00624 2.07113 R8 4.32874 -0.01418 0.00000 -0.00052 -0.00104 4.32769 R9 2.08683 -0.00118 0.00000 -0.00330 -0.00330 2.08353 R10 2.07528 -0.00116 0.00000 -0.00299 -0.00299 2.07229 R11 4.45043 -0.01743 0.00000 -0.19933 -0.19941 4.25102 R12 2.08007 -0.00146 0.00000 -0.00415 -0.00415 2.07592 R13 2.08077 -0.00134 0.00000 -0.00291 -0.00291 2.07785 R14 2.61403 -0.01931 0.00000 -0.05463 -0.05533 2.55870 R15 2.08080 -0.00170 0.00000 -0.00522 -0.00522 2.07559 R16 2.08421 -0.00166 0.00000 -0.00370 -0.00370 2.08051 A1 2.06319 -0.00199 0.00000 -0.01382 -0.01361 2.04958 A2 2.07602 0.00017 0.00000 0.00474 0.00485 2.08087 A3 2.14201 0.00172 0.00000 0.00772 0.00716 2.14917 A4 2.06163 -0.00198 0.00000 -0.01323 -0.01245 2.04918 A5 2.14926 0.00179 0.00000 0.00089 -0.00114 2.14812 A6 2.07101 0.00009 0.00000 0.01079 0.01159 2.08260 A7 2.03359 0.00276 0.00000 0.01739 0.01780 2.05139 A8 2.12246 0.00538 0.00000 0.02299 0.01714 2.13960 A9 1.91972 -0.00715 0.00000 -0.06564 -0.06631 1.85341 A10 1.95466 0.00129 0.00000 0.02367 0.02297 1.97763 A11 1.70130 0.00004 0.00000 0.02903 0.02994 1.73123 A12 1.63052 -0.00817 0.00000 -0.06215 -0.06199 1.56852 A13 2.04513 0.00321 0.00000 0.01297 0.01279 2.05792 A14 2.12376 0.00419 0.00000 0.01359 0.01212 2.13588 A15 1.83959 -0.00646 0.00000 -0.00797 -0.00928 1.83031 A16 1.96970 0.00102 0.00000 0.01373 0.01270 1.98241 A17 1.72740 -0.00055 0.00000 0.00172 0.00207 1.72947 A18 1.64432 -0.00789 0.00000 -0.06571 -0.06484 1.57949 A19 1.78873 -0.00876 0.00000 -0.09445 -0.09435 1.69438 A20 1.61809 -0.00969 0.00000 -0.06520 -0.06396 1.55413 A21 1.86799 0.00334 0.00000 0.04829 0.04642 1.91441 A22 1.97819 0.00069 0.00000 0.00074 -0.00563 1.97256 A23 2.06359 0.00413 0.00000 0.03533 0.03559 2.09918 A24 2.05785 0.00408 0.00000 0.02849 0.02861 2.08646 A25 1.91528 0.00367 0.00000 0.00110 -0.00134 1.91393 A26 1.65660 -0.00998 0.00000 -0.03499 -0.03256 1.62403 A27 1.72002 -0.00861 0.00000 -0.07500 -0.07444 1.64559 A28 2.07341 0.00482 0.00000 0.03592 0.03421 2.10762 A29 2.04236 0.00345 0.00000 0.02534 0.02481 2.06717 A30 1.97244 0.00069 0.00000 0.00563 0.00191 1.97436 D1 -0.01641 -0.00025 0.00000 -0.00309 -0.00323 -0.01964 D2 -3.10275 0.00179 0.00000 0.03002 0.02925 -3.07350 D3 3.05711 -0.00184 0.00000 -0.02653 -0.02654 3.03057 D4 -0.02924 0.00020 0.00000 0.00658 0.00595 -0.02329 D5 0.25775 0.00092 0.00000 -0.05051 -0.05032 0.20743 D6 -2.29209 -0.01502 0.00000 -0.12971 -0.13043 -2.42252 D7 2.15774 -0.00237 0.00000 -0.04744 -0.04782 2.10991 D8 -2.81529 0.00260 0.00000 -0.02622 -0.02593 -2.84122 D9 0.91806 -0.01333 0.00000 -0.10542 -0.10604 0.81202 D10 -0.91530 -0.00069 0.00000 -0.02315 -0.02344 -0.93874 D11 2.79284 -0.00276 0.00000 0.02435 0.02407 2.81691 D12 -0.99478 0.01337 0.00000 0.13930 0.14038 -0.85440 D13 0.87909 0.00036 0.00000 0.02149 0.02117 0.90027 D14 -0.29322 -0.00065 0.00000 0.05835 0.05787 -0.23535 D15 2.20234 0.01548 0.00000 0.17330 0.17419 2.37653 D16 -2.20697 0.00247 0.00000 0.05548 0.05497 -2.15199 D17 -0.53193 -0.00092 0.00000 -0.11882 -0.11832 -0.65025 D18 1.61470 0.00087 0.00000 -0.09535 -0.09629 1.51842 D19 -2.67554 -0.00185 0.00000 -0.10884 -0.10872 -2.78426 D20 -2.65767 -0.00134 0.00000 -0.12832 -0.12747 -2.78514 D21 -0.51104 0.00044 0.00000 -0.10485 -0.10544 -0.61648 D22 1.48190 -0.00227 0.00000 -0.11834 -0.11787 1.36403 D23 1.65816 -0.00129 0.00000 -0.14544 -0.14296 1.51520 D24 -2.47839 0.00049 0.00000 -0.12197 -0.12093 -2.59932 D25 -0.48545 -0.00222 0.00000 -0.13546 -0.13336 -0.61881 D26 -1.18399 -0.00173 0.00000 -0.08645 -0.08392 -1.26790 D27 3.09854 0.00147 0.00000 -0.05540 -0.05689 3.04165 D28 0.99891 0.00002 0.00000 -0.07229 -0.07237 0.92654 D29 0.93731 -0.00073 0.00000 -0.07433 -0.07234 0.86497 D30 -1.06335 0.00246 0.00000 -0.04329 -0.04531 -1.10866 D31 3.12021 0.00101 0.00000 -0.06018 -0.06080 3.05941 D32 2.92609 -0.00140 0.00000 -0.07353 -0.07162 2.85448 D33 0.92543 0.00180 0.00000 -0.04249 -0.04459 0.88084 D34 -1.17420 0.00035 0.00000 -0.05937 -0.06007 -1.23427 D35 -0.25379 -0.00079 0.00000 0.09816 0.10004 -0.15375 D36 -2.13045 0.00666 0.00000 0.12197 0.12381 -2.00665 D37 1.68555 -0.00715 0.00000 0.01883 0.01918 1.70474 D38 1.75169 -0.00710 0.00000 0.03366 0.03412 1.78582 D39 -0.12497 0.00035 0.00000 0.05747 0.05789 -0.06708 D40 -2.59215 -0.01346 0.00000 -0.04567 -0.04674 -2.63889 D41 -2.04450 0.00714 0.00000 0.13532 0.13647 -1.90803 D42 2.36202 0.01459 0.00000 0.15913 0.16023 2.52225 D43 -0.10516 0.00078 0.00000 0.05599 0.05561 -0.04955 Item Value Threshold Converged? Maximum Force 0.019308 0.000450 NO RMS Force 0.006057 0.000300 NO Maximum Displacement 0.251131 0.001800 NO RMS Displacement 0.082411 0.001200 NO Predicted change in Energy=-2.117300D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713705 -1.007708 -0.207218 2 1 0 1.246150 -1.809939 -0.746151 3 6 0 -0.697238 -1.025191 -0.243737 4 1 0 -1.180441 -1.829247 -0.824910 5 6 0 -1.467656 -0.050292 0.314961 6 1 0 -2.515920 0.026973 -0.021268 7 1 0 -1.312622 0.310881 1.338055 8 6 0 1.432684 -0.000157 0.367498 9 1 0 2.500259 0.086279 0.105891 10 1 0 1.189406 0.404170 1.357392 11 6 0 0.674297 1.879502 -0.608294 12 1 0 1.145900 1.723213 -1.588055 13 1 0 1.298393 2.466944 0.080496 14 6 0 -0.674246 1.936913 -0.501219 15 1 0 -1.311127 1.891491 -1.394918 16 1 0 -1.110595 2.539304 0.310465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103414 0.000000 3 C 1.411523 2.155227 0.000000 4 H 2.155054 2.427946 1.103518 0.000000 5 C 2.438781 3.403977 1.362394 2.132248 0.000000 6 H 3.396413 4.248868 2.112853 2.423819 1.103575 7 H 2.869241 3.922895 2.160058 3.045659 1.095994 8 C 1.364693 2.133148 2.441489 3.405265 2.901248 9 H 2.118164 2.427840 3.403173 4.252432 3.975765 10 H 2.160485 3.054569 2.857641 3.920047 2.890186 11 C 2.915200 3.736040 3.232839 4.152324 3.027287 12 H 3.090540 3.633459 3.571845 4.314421 3.687475 13 H 3.535229 4.356353 4.035181 5.041988 3.747330 14 C 3.268583 4.217442 2.973363 3.813787 2.290116 15 H 3.730406 4.545454 3.195170 3.766415 2.592048 16 H 4.022108 5.058320 3.630927 4.514221 2.614100 6 7 8 9 10 6 H 0.000000 7 H 1.837468 0.000000 8 C 3.967789 2.928383 0.000000 9 H 5.018141 4.013319 1.102554 0.000000 10 H 3.971451 2.503841 1.096611 1.840012 0.000000 11 C 3.735498 3.193226 2.249541 2.657037 2.511147 12 H 4.329086 4.074449 2.622296 2.717222 3.227604 13 H 4.529106 3.612127 2.487366 2.666964 2.428452 14 C 2.696291 2.536618 2.990997 3.724367 3.045806 15 H 2.610530 3.157130 3.770005 4.476369 4.004997 16 H 2.897721 2.462240 3.594493 4.370063 3.308301 11 12 13 14 15 11 C 0.000000 12 H 1.098530 0.000000 13 H 1.099553 1.833155 0.000000 14 C 1.354005 2.130684 2.123825 0.000000 15 H 2.135610 2.470345 3.052472 1.098352 0.000000 16 H 2.113125 3.059764 2.421022 1.100956 1.835266 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 1.330065 0.736101 -0.239114 2 1 0 2.048154 1.277899 -0.878117 3 6 0 1.363065 -0.674575 -0.275204 4 1 0 2.092177 -1.148441 -0.954616 5 6 0 0.479767 -1.456686 0.406120 6 1 0 0.374854 -2.507120 0.084468 7 1 0 0.251625 -1.303141 1.467052 8 6 0 0.394945 1.442825 0.459800 9 1 0 0.260016 2.508142 0.209758 10 1 0 0.125480 1.197375 1.494061 11 6 0 -1.583891 0.654546 -0.263565 12 1 0 -1.562348 1.124835 -1.256104 13 1 0 -2.086358 1.272728 0.494324 14 6 0 -1.607497 -0.694285 -0.147691 15 1 0 -1.668743 -1.333622 -1.038687 16 1 0 -2.093584 -1.136212 0.735782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3967220 3.3906733 2.1936281 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 139.7297304684 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999425 -0.003613 0.004723 -0.033383 Ang= -3.89 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) = 0.124851360296 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0059 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 -0.002488401 -0.000636596 0.003009251 2 1 -0.000830812 0.003816814 -0.006990970 3 6 0.004831665 -0.000949186 0.002731475 4 1 0.001136695 0.004213163 -0.007218910 5 6 -0.017439312 -0.010797400 0.005779872 6 1 0.000221142 0.002284766 0.001301276 7 1 0.009682152 0.012575997 -0.004931140 8 6 0.014151020 -0.013688672 0.006640290 9 1 -0.000108226 0.001980021 0.000891565 10 1 -0.008486063 0.010703190 -0.005543034 11 6 0.004133705 0.015306776 -0.007451502 12 1 0.002370321 -0.010937429 0.001784649 13 1 0.003369738 -0.008135531 0.006144154 14 6 -0.003531762 0.016196381 -0.003599391 15 1 -0.002886818 -0.012505722 0.002043340 16 1 -0.004125045 -0.009426573 0.005409073 ------------------------------------------------------------------- Cartesian Forces: Max 0.017439312 RMS 0.007522350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012213614 RMS 0.003931558 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12469 -0.00570 0.00309 0.00671 0.00993 Eigenvalues --- 0.01313 0.01618 0.01784 0.01821 0.01940 Eigenvalues --- 0.02132 0.02443 0.02964 0.03256 0.03396 Eigenvalues --- 0.03495 0.04474 0.04676 0.04905 0.05184 Eigenvalues --- 0.05812 0.06315 0.06393 0.07446 0.09613 Eigenvalues --- 0.10835 0.11026 0.14149 0.29727 0.30309 Eigenvalues --- 0.30382 0.30439 0.30477 0.31780 0.32133 Eigenvalues --- 0.33248 0.35663 0.35936 0.37986 0.39836 Eigenvalues --- 0.41422 0.78870 Eigenvectors required to have negative eigenvalues: R8 R11 R14 D15 D6 1 0.63421 0.62756 -0.20894 0.12457 -0.12281 R5 R3 D40 D42 D12 1 -0.11785 -0.10935 -0.10604 0.10166 0.09940 RFO step: Lambda0=3.680015040D-05 Lambda=-2.27395543D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.08995528 RMS(Int)= 0.00442746 Iteration 2 RMS(Cart)= 0.00565698 RMS(Int)= 0.00121197 Iteration 3 RMS(Cart)= 0.00001152 RMS(Int)= 0.00121193 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00121193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08515 0.00024 0.00000 -0.00004 -0.00004 2.08511 R2 2.66739 0.00187 0.00000 -0.00017 -0.00012 2.66727 R3 2.57890 0.00146 0.00000 0.00951 0.01071 2.58960 R4 2.08535 0.00023 0.00000 -0.00057 -0.00057 2.08478 R5 2.57455 0.00453 0.00000 0.01953 0.01838 2.59294 R6 2.08545 -0.00045 0.00000 -0.00660 -0.00660 2.07885 R7 2.07113 0.00091 0.00000 0.00161 0.00161 2.07274 R8 4.32769 -0.00674 0.00000 -0.21761 -0.21790 4.10980 R9 2.08353 -0.00016 0.00000 -0.00579 -0.00579 2.07773 R10 2.07229 0.00083 0.00000 0.00172 0.00172 2.07402 R11 4.25102 -0.00309 0.00000 0.03678 0.03699 4.28801 R12 2.07592 0.00098 0.00000 -0.00363 -0.00363 2.07230 R13 2.07785 0.00142 0.00000 0.00038 0.00038 2.07824 R14 2.55870 0.01033 0.00000 0.07298 0.07297 2.63167 R15 2.07559 0.00053 0.00000 -0.00401 -0.00401 2.07157 R16 2.08051 0.00046 0.00000 -0.00371 -0.00371 2.07680 A1 2.04958 -0.00138 0.00000 -0.00196 -0.00240 2.04719 A2 2.08087 -0.00020 0.00000 0.00277 0.00251 2.08338 A3 2.14917 0.00152 0.00000 -0.00213 -0.00160 2.14757 A4 2.04918 -0.00197 0.00000 -0.00071 0.00016 2.04935 A5 2.14812 0.00266 0.00000 -0.00041 -0.00242 2.14570 A6 2.08260 -0.00077 0.00000 -0.00061 0.00022 2.08282 A7 2.05139 0.00256 0.00000 0.01991 0.02022 2.07161 A8 2.13960 0.00256 0.00000 -0.00549 -0.00875 2.13086 A9 1.85341 -0.00454 0.00000 -0.03730 -0.04055 1.81286 A10 1.97763 0.00059 0.00000 0.02935 0.02852 2.00615 A11 1.73123 -0.00074 0.00000 0.00982 0.01155 1.74279 A12 1.56852 -0.00605 0.00000 -0.05690 -0.05685 1.51167 A13 2.05792 0.00242 0.00000 0.02458 0.02353 2.08145 A14 2.13588 0.00186 0.00000 -0.00447 -0.00805 2.12783 A15 1.83031 -0.00426 0.00000 -0.05877 -0.05912 1.77120 A16 1.98241 0.00061 0.00000 0.02576 0.02542 2.00782 A17 1.72947 -0.00066 0.00000 0.02589 0.02742 1.75689 A18 1.57949 -0.00509 0.00000 -0.05787 -0.05989 1.51960 A19 1.69438 -0.00566 0.00000 -0.05344 -0.05338 1.64100 A20 1.55413 -0.00479 0.00000 0.00851 0.01023 1.56436 A21 1.91441 0.00030 0.00000 -0.02200 -0.02454 1.88988 A22 1.97256 0.00008 0.00000 0.03907 0.03851 2.01107 A23 2.09918 0.00282 0.00000 0.00945 0.00858 2.10776 A24 2.08646 0.00212 0.00000 -0.01033 -0.01129 2.07516 A25 1.91393 0.00154 0.00000 0.03409 0.03144 1.94537 A26 1.62403 -0.00663 0.00000 -0.03888 -0.03685 1.58719 A27 1.64559 -0.00631 0.00000 -0.08504 -0.08447 1.56112 A28 2.10762 0.00277 0.00000 0.00668 0.00624 2.11386 A29 2.06717 0.00299 0.00000 0.00795 0.00831 2.07548 A30 1.97436 0.00001 0.00000 0.03234 0.02888 2.00324 D1 -0.01964 0.00009 0.00000 0.02311 0.02353 0.00389 D2 -3.07350 0.00107 0.00000 0.04623 0.04735 -3.02615 D3 3.03057 -0.00073 0.00000 0.00635 0.00629 3.03686 D4 -0.02329 0.00025 0.00000 0.02947 0.03011 0.00682 D5 0.20743 0.00007 0.00000 -0.05720 -0.05660 0.15084 D6 -2.42252 -0.01097 0.00000 -0.16695 -0.16669 -2.58921 D7 2.10991 -0.00240 0.00000 -0.05246 -0.05177 2.05815 D8 -2.84122 0.00096 0.00000 -0.03992 -0.03876 -2.87998 D9 0.81202 -0.01008 0.00000 -0.14967 -0.14886 0.66316 D10 -0.93874 -0.00151 0.00000 -0.03517 -0.03393 -0.97267 D11 2.81691 -0.00121 0.00000 0.07273 0.07160 2.88851 D12 -0.85440 0.01116 0.00000 0.17538 0.17545 -0.67895 D13 0.90027 0.00142 0.00000 0.07532 0.07466 0.97493 D14 -0.23535 -0.00016 0.00000 0.09627 0.09586 -0.13949 D15 2.37653 0.01221 0.00000 0.19893 0.19971 2.57624 D16 -2.15199 0.00247 0.00000 0.09886 0.09892 -2.05307 D17 -0.65025 -0.00013 0.00000 -0.13774 -0.13786 -0.78811 D18 1.51842 0.00030 0.00000 -0.13808 -0.13919 1.37923 D19 -2.78426 -0.00096 0.00000 -0.11730 -0.11655 -2.90081 D20 -2.78514 -0.00093 0.00000 -0.15016 -0.14997 -2.93512 D21 -0.61648 -0.00050 0.00000 -0.15051 -0.15130 -0.76778 D22 1.36403 -0.00176 0.00000 -0.12972 -0.12867 1.23536 D23 1.51520 -0.00041 0.00000 -0.17064 -0.16973 1.34547 D24 -2.59932 0.00002 0.00000 -0.17098 -0.17106 -2.77038 D25 -0.61881 -0.00124 0.00000 -0.15020 -0.14843 -0.76724 D26 -1.26790 -0.00041 0.00000 -0.03276 -0.03143 -1.29933 D27 3.04165 0.00032 0.00000 -0.07138 -0.06953 2.97212 D28 0.92654 -0.00007 0.00000 -0.05936 -0.05671 0.86982 D29 0.86497 0.00045 0.00000 -0.01607 -0.01624 0.84873 D30 -1.10866 0.00117 0.00000 -0.05469 -0.05435 -1.16301 D31 3.05941 0.00078 0.00000 -0.04267 -0.04153 3.01788 D32 2.85448 0.00010 0.00000 0.00184 0.00026 2.85474 D33 0.88084 0.00083 0.00000 -0.03679 -0.03785 0.84300 D34 -1.23427 0.00043 0.00000 -0.02476 -0.02503 -1.25930 D35 -0.15375 0.00016 0.00000 0.10342 0.10507 -0.04868 D36 -2.00665 0.00605 0.00000 0.12509 0.12635 -1.88029 D37 1.70474 -0.00513 0.00000 0.02372 0.02414 1.72887 D38 1.78582 -0.00530 0.00000 0.02245 0.02285 1.80867 D39 -0.06708 0.00059 0.00000 0.04412 0.04414 -0.02294 D40 -2.63889 -0.01059 0.00000 -0.05725 -0.05808 -2.69696 D41 -1.90803 0.00493 0.00000 0.11185 0.11304 -1.79500 D42 2.52225 0.01082 0.00000 0.13351 0.13433 2.65658 D43 -0.04955 -0.00036 0.00000 0.03214 0.03211 -0.01744 Item Value Threshold Converged? Maximum Force 0.012214 0.000450 NO RMS Force 0.003932 0.000300 NO Maximum Displacement 0.394572 0.001800 NO RMS Displacement 0.091481 0.001200 NO Predicted change in Energy=-1.541928D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708664 -0.982955 -0.243972 2 1 0 1.214721 -1.748591 -0.856491 3 6 0 -0.702622 -0.969185 -0.261206 4 1 0 -1.210510 -1.726359 -0.882357 5 6 0 -1.446709 0.009203 0.348558 6 1 0 -2.514198 0.094915 0.096957 7 1 0 -1.164247 0.436817 1.318317 8 6 0 1.457656 -0.025793 0.389066 9 1 0 2.531024 0.052449 0.164050 10 1 0 1.151184 0.410173 1.348527 11 6 0 0.684716 1.871255 -0.586979 12 1 0 1.213023 1.692709 -1.531208 13 1 0 1.236727 2.468566 0.153268 14 6 0 -0.706818 1.853620 -0.534895 15 1 0 -1.305357 1.682693 -1.437254 16 1 0 -1.216303 2.423618 0.254607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103391 0.000000 3 C 1.411458 2.153612 0.000000 4 H 2.154858 2.425471 1.103219 0.000000 5 C 2.445629 3.409574 1.372123 2.140822 0.000000 6 H 3.415388 4.267600 2.131290 2.444524 1.100082 7 H 2.822108 3.894263 2.164447 3.086169 1.096846 8 C 1.370360 2.139734 2.445331 3.409920 2.904858 9 H 2.135308 2.453141 3.417755 4.272963 3.982245 10 H 2.161639 3.086488 2.816109 3.888344 2.812431 11 C 2.874846 3.668355 3.177882 4.077004 2.980845 12 H 3.011732 3.506820 3.516856 4.240819 3.666318 13 H 3.514206 4.336416 3.968752 4.965772 3.645193 14 C 3.183454 4.095321 2.836044 3.631898 2.174810 15 H 3.547658 4.296718 2.962910 3.455220 2.451463 16 H 3.944467 4.954971 3.470021 4.302910 2.427203 6 7 8 9 10 6 H 0.000000 7 H 1.852292 0.000000 8 C 3.984409 2.819909 0.000000 9 H 5.045847 3.890385 1.099488 0.000000 10 H 3.885980 2.315782 1.097523 1.853351 0.000000 11 C 3.722392 3.017686 2.269117 2.698324 2.469521 12 H 4.369901 3.917712 2.588541 2.702125 3.153030 13 H 4.439237 3.354105 2.515201 2.740975 2.381794 14 C 2.599789 2.377176 3.011784 3.770458 3.013800 15 H 2.517168 3.027423 3.726743 4.465388 3.926128 16 H 2.670626 2.254233 3.628739 4.435437 3.294786 11 12 13 14 15 11 C 0.000000 12 H 1.096611 0.000000 13 H 1.099755 1.854717 0.000000 14 C 1.392619 2.168944 2.151532 0.000000 15 H 2.172307 2.520152 3.099927 1.096229 0.000000 16 H 2.151103 3.102416 2.455533 1.098994 1.849134 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 1.364963 0.608900 -0.265780 2 1 0 2.085329 1.057978 -0.970672 3 6 0 1.243931 -0.797345 -0.272197 4 1 0 1.879219 -1.358708 -0.978152 5 6 0 0.294919 -1.467858 0.457535 6 1 0 0.099605 -2.525225 0.225139 7 1 0 0.011703 -1.156932 1.470543 8 6 0 0.551203 1.425621 0.474928 9 1 0 0.526263 2.502466 0.254347 10 1 0 0.214521 1.149920 1.482495 11 6 0 -1.503539 0.799555 -0.256484 12 1 0 -1.403194 1.315687 -1.218823 13 1 0 -1.962725 1.392619 0.547808 14 6 0 -1.583518 -0.589538 -0.198079 15 1 0 -1.569650 -1.196638 -1.110743 16 1 0 -2.088829 -1.057174 0.658522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3232140 3.5608555 2.2693924 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 140.4223289925 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998952 0.003523 0.003538 0.045501 Ang= 5.25 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) = 0.114923145577 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0054 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 0.000447540 0.003600086 0.004216149 2 1 -0.000544943 0.002985891 -0.003927957 3 6 0.000372953 0.002987076 0.004486912 4 1 0.000802980 0.002941219 -0.003829653 5 6 -0.003669447 -0.015844193 0.002661845 6 1 -0.000475213 0.000933491 0.001464922 7 1 0.004028535 0.004417294 -0.001361738 8 6 0.001085568 -0.010147854 0.000065617 9 1 -0.000180358 0.001151574 0.000969020 10 1 -0.003861696 0.006565899 -0.003961922 11 6 -0.036004504 0.008461586 -0.000802020 12 1 0.000590833 -0.007059809 0.002499212 13 1 0.001673598 -0.006259909 0.002090906 14 6 0.036516587 0.013594462 -0.006732031 15 1 0.000322542 -0.005562332 0.000068789 16 1 -0.001104976 -0.002764483 0.002091950 ------------------------------------------------------------------- Cartesian Forces: Max 0.036516587 RMS 0.008756642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032845511 RMS 0.004203377 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12425 -0.00489 0.00339 0.00674 0.01201 Eigenvalues --- 0.01383 0.01689 0.01779 0.01855 0.02079 Eigenvalues --- 0.02184 0.02462 0.02941 0.03208 0.03422 Eigenvalues --- 0.03946 0.04404 0.04625 0.04876 0.05113 Eigenvalues --- 0.05666 0.06251 0.06342 0.07312 0.09452 Eigenvalues --- 0.10806 0.10958 0.14077 0.30308 0.30379 Eigenvalues --- 0.30434 0.30472 0.30588 0.31775 0.32108 Eigenvalues --- 0.33252 0.35652 0.35898 0.38881 0.40267 Eigenvalues --- 0.41280 0.78959 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D15 D6 1 -0.63405 -0.59380 0.19742 -0.15582 0.15008 D12 D9 D42 D40 R5 1 -0.12679 0.12213 -0.12113 0.11242 0.11115 RFO step: Lambda0=1.705706131D-03 Lambda=-1.18889008D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.07006220 RMS(Int)= 0.00552651 Iteration 2 RMS(Cart)= 0.00823237 RMS(Int)= 0.00068116 Iteration 3 RMS(Cart)= 0.00000958 RMS(Int)= 0.00068112 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08511 -0.00014 0.00000 -0.00107 -0.00107 2.08403 R2 2.66727 -0.00400 0.00000 -0.01025 -0.01031 2.65696 R3 2.58960 -0.00692 0.00000 0.00623 0.00653 2.59614 R4 2.08478 -0.00023 0.00000 -0.00111 -0.00111 2.08367 R5 2.59294 -0.00600 0.00000 0.00636 0.00599 2.59893 R6 2.07885 0.00020 0.00000 -0.00095 -0.00095 2.07790 R7 2.07274 0.00156 0.00000 0.00715 0.00715 2.07988 R8 4.10980 0.00592 0.00000 0.01011 0.00957 4.11936 R9 2.07773 -0.00029 0.00000 -0.00085 -0.00085 2.07688 R10 2.07402 0.00022 0.00000 0.00339 0.00339 2.07740 R11 4.28801 -0.00394 0.00000 -0.25027 -0.24968 4.03832 R12 2.07230 -0.00072 0.00000 0.00182 0.00182 2.07411 R13 2.07824 -0.00115 0.00000 0.00130 0.00130 2.07953 R14 2.63167 -0.03285 0.00000 -0.03527 -0.03520 2.59647 R15 2.07157 0.00063 0.00000 0.00571 0.00571 2.07729 R16 2.07680 0.00058 0.00000 0.00499 0.00499 2.08179 A1 2.04719 0.00010 0.00000 0.00972 0.01046 2.05764 A2 2.08338 0.00039 0.00000 0.00138 0.00200 2.08538 A3 2.14757 -0.00063 0.00000 -0.01191 -0.01333 2.13424 A4 2.04935 -0.00010 0.00000 0.01005 0.01101 2.06035 A5 2.14570 -0.00053 0.00000 -0.01358 -0.01569 2.13001 A6 2.08282 0.00051 0.00000 0.00319 0.00431 2.08713 A7 2.07161 0.00088 0.00000 0.01257 0.01323 2.08484 A8 2.13086 0.00090 0.00000 -0.00771 -0.00790 2.12296 A9 1.81286 -0.00378 0.00000 -0.07025 -0.07156 1.74130 A10 2.00615 -0.00003 0.00000 0.00417 0.00356 2.00970 A11 1.74279 0.00084 0.00000 0.02265 0.02371 1.76650 A12 1.51167 -0.00121 0.00000 0.02934 0.02892 1.54059 A13 2.08145 0.00039 0.00000 0.00365 0.00391 2.08536 A14 2.12783 0.00182 0.00000 -0.00082 -0.00104 2.12679 A15 1.77120 -0.00253 0.00000 -0.01822 -0.01938 1.75181 A16 2.00782 0.00004 0.00000 0.00399 0.00389 2.01171 A17 1.75689 0.00013 0.00000 0.00355 0.00379 1.76068 A18 1.51960 -0.00336 0.00000 -0.00221 -0.00160 1.51800 A19 1.64100 -0.00543 0.00000 -0.09573 -0.09546 1.54554 A20 1.56436 -0.00461 0.00000 -0.01353 -0.01360 1.55076 A21 1.88988 0.00442 0.00000 0.06246 0.06146 1.95134 A22 2.01107 0.00013 0.00000 -0.00558 -0.00757 2.00350 A23 2.10776 0.00147 0.00000 0.01357 0.01479 2.12255 A24 2.07516 0.00068 0.00000 0.01044 0.01017 2.08534 A25 1.94537 0.00027 0.00000 -0.04568 -0.04764 1.89773 A26 1.58719 -0.00230 0.00000 0.02128 0.02209 1.60927 A27 1.56112 -0.00163 0.00000 0.01386 0.01409 1.57520 A28 2.11386 0.00100 0.00000 -0.00678 -0.00693 2.10693 A29 2.07548 0.00015 0.00000 -0.00156 -0.00106 2.07442 A30 2.00324 0.00046 0.00000 0.01590 0.01558 2.01881 D1 0.00389 -0.00034 0.00000 -0.00280 -0.00331 0.00059 D2 -3.02615 0.00091 0.00000 0.00056 0.00013 -3.02602 D3 3.03686 -0.00172 0.00000 -0.01127 -0.01212 3.02474 D4 0.00682 -0.00048 0.00000 -0.00792 -0.00868 -0.00186 D5 0.15084 -0.00018 0.00000 -0.04005 -0.04012 0.11071 D6 -2.58921 -0.00675 0.00000 -0.06081 -0.06124 -2.65045 D7 2.05815 -0.00154 0.00000 -0.04633 -0.04679 2.01135 D8 -2.87998 0.00126 0.00000 -0.03188 -0.03166 -2.91164 D9 0.66316 -0.00531 0.00000 -0.05264 -0.05278 0.61038 D10 -0.97267 -0.00010 0.00000 -0.03816 -0.03833 -1.01100 D11 2.88851 -0.00096 0.00000 0.03182 0.03137 2.91988 D12 -0.67895 0.00379 0.00000 0.05748 0.05732 -0.62163 D13 0.97493 0.00013 0.00000 0.04526 0.04438 1.01931 D14 -0.13949 0.00034 0.00000 0.03485 0.03448 -0.10501 D15 2.57624 0.00509 0.00000 0.06051 0.06043 2.63667 D16 -2.05307 0.00143 0.00000 0.04828 0.04749 -2.00558 D17 -0.78811 -0.00131 0.00000 -0.10917 -0.10823 -0.89633 D18 1.37923 -0.00124 0.00000 -0.11946 -0.11899 1.26024 D19 -2.90081 -0.00079 0.00000 -0.10344 -0.10278 -3.00359 D20 -2.93512 -0.00123 0.00000 -0.10632 -0.10576 -3.04088 D21 -0.76778 -0.00115 0.00000 -0.11661 -0.11652 -0.88431 D22 1.23536 -0.00071 0.00000 -0.10059 -0.10031 1.13505 D23 1.34547 -0.00101 0.00000 -0.11570 -0.11560 1.22987 D24 -2.77038 -0.00094 0.00000 -0.12599 -0.12636 -2.89675 D25 -0.76724 -0.00049 0.00000 -0.10997 -0.11015 -0.87739 D26 -1.29933 0.00109 0.00000 -0.01016 -0.00908 -1.30841 D27 2.97212 0.00145 0.00000 -0.00105 -0.00164 2.97048 D28 0.86982 0.00165 0.00000 -0.01874 -0.01950 0.85032 D29 0.84873 0.00066 0.00000 -0.01142 -0.01035 0.83838 D30 -1.16301 0.00102 0.00000 -0.00231 -0.00291 -1.16592 D31 3.01788 0.00122 0.00000 -0.02000 -0.02077 2.99711 D32 2.85474 0.00010 0.00000 -0.00765 -0.00656 2.84817 D33 0.84300 0.00045 0.00000 0.00146 0.00088 0.84387 D34 -1.25930 0.00065 0.00000 -0.01624 -0.01698 -1.27628 D35 -0.04868 0.00009 0.00000 0.07402 0.07476 0.02608 D36 -1.88029 0.00231 0.00000 0.08357 0.08419 -1.79610 D37 1.72887 -0.00170 0.00000 0.06104 0.06137 1.79024 D38 1.80867 -0.00290 0.00000 0.00390 0.00418 1.81285 D39 -0.02294 -0.00067 0.00000 0.01345 0.01361 -0.00933 D40 -2.69696 -0.00469 0.00000 -0.00908 -0.00921 -2.70618 D41 -1.79500 0.00269 0.00000 0.04736 0.04752 -1.74747 D42 2.65658 0.00492 0.00000 0.05691 0.05695 2.71353 D43 -0.01744 0.00090 0.00000 0.03438 0.03413 0.01669 Item Value Threshold Converged? Maximum Force 0.032846 0.000450 NO RMS Force 0.004203 0.000300 NO Maximum Displacement 0.259907 0.001800 NO RMS Displacement 0.075840 0.001200 NO Predicted change in Energy=-5.680375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696031 -0.929260 -0.290044 2 1 0 1.209512 -1.651959 -0.945987 3 6 0 -0.709897 -0.935890 -0.277399 4 1 0 -1.230793 -1.662677 -0.922564 5 6 0 -1.437903 0.012027 0.402960 6 1 0 -2.518607 0.098264 0.219342 7 1 0 -1.091761 0.427385 1.361628 8 6 0 1.431300 0.023259 0.372874 9 1 0 2.505429 0.121148 0.161810 10 1 0 1.100942 0.447909 1.331534 11 6 0 0.676429 1.799464 -0.544724 12 1 0 1.265743 1.555172 -1.437862 13 1 0 1.211100 2.391688 0.213146 14 6 0 -0.697219 1.816294 -0.570619 15 1 0 -1.244161 1.591851 -1.497352 16 1 0 -1.235197 2.438460 0.162245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102823 0.000000 3 C 1.406000 2.154970 0.000000 4 H 2.156533 2.440441 1.102629 0.000000 5 C 2.433095 3.405483 1.375292 2.145820 0.000000 6 H 3.413089 4.280203 2.141882 2.462383 1.099578 7 H 2.786523 3.865827 2.165814 3.099230 1.100627 8 C 1.373817 2.143581 2.434655 3.406946 2.869383 9 H 2.140432 2.459781 3.412997 4.279866 3.952205 10 H 2.165655 3.099732 2.789749 3.869434 2.738243 11 C 2.740653 3.515325 3.078233 3.970728 2.926335 12 H 2.795435 3.245118 3.384555 4.105213 3.616576 13 H 3.398115 4.206503 3.873452 4.867294 3.565954 14 C 3.091591 3.975588 2.767789 3.537204 2.179873 15 H 3.402637 4.104487 2.857131 3.304923 2.478823 16 H 3.908420 4.892474 3.443176 4.242188 2.446755 6 7 8 9 10 6 H 0.000000 7 H 1.857155 0.000000 8 C 3.953601 2.739852 0.000000 9 H 5.024417 3.804355 1.099037 0.000000 10 H 3.802677 2.193005 1.099315 1.856774 0.000000 11 C 3.699477 2.939945 2.136989 2.580925 2.351012 12 H 4.380663 3.829736 2.377590 2.480361 2.987096 13 H 4.378418 3.237386 2.384000 2.614052 2.245262 14 C 2.625475 2.412117 2.938664 3.696880 2.953649 15 H 2.608075 3.090789 3.621646 4.356054 3.848468 16 H 2.669629 2.345957 3.603854 4.400251 3.284368 11 12 13 14 15 11 C 0.000000 12 H 1.097572 0.000000 13 H 1.100441 1.851640 0.000000 14 C 1.373995 2.161831 2.141739 0.000000 15 H 2.153896 2.510877 3.097394 1.099252 0.000000 16 H 2.135985 3.097619 2.447273 1.101635 1.863086 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 1.259459 0.710484 -0.281692 2 1 0 1.901390 1.231382 -1.011630 3 6 0 1.275230 -0.695421 -0.277292 4 1 0 1.928146 -1.208895 -1.002439 5 6 0 0.413415 -1.432320 0.500963 6 1 0 0.313151 -2.512667 0.322439 7 1 0 0.106008 -1.093152 1.501887 8 6 0 0.383035 1.436870 0.487474 9 1 0 0.256214 2.511349 0.294357 10 1 0 0.070131 1.099501 1.485856 11 6 0 -1.480477 0.675467 -0.229681 12 1 0 -1.340897 1.270384 -1.141414 13 1 0 -1.987142 1.203013 0.592484 14 6 0 -1.492508 -0.698123 -0.260784 15 1 0 -1.370132 -1.239394 -1.209681 16 1 0 -2.025798 -1.243262 0.534216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3493391 3.7692609 2.3871769 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 141.6322203001 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999153 -0.003716 0.005003 -0.040684 Ang= -4.72 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) = 0.112328634420 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0053 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 -0.001344653 -0.002606467 0.002615877 2 1 -0.000637711 0.002124262 -0.002470404 3 6 0.000317086 0.000468356 0.004111318 4 1 0.000665655 0.002303528 -0.002584042 5 6 -0.001289488 -0.006710921 0.000546041 6 1 0.000336341 0.000756759 0.000965473 7 1 0.001450743 0.002971529 -0.002971646 8 6 0.001631299 -0.008046412 0.002910414 9 1 0.000606592 -0.000011154 0.001499993 10 1 -0.001256115 0.001034980 -0.000247225 11 6 -0.003384577 0.008888907 -0.003817153 12 1 -0.000778573 -0.001082552 -0.001551952 13 1 0.000766205 -0.000089226 0.000580157 14 6 0.005272085 0.006680874 -0.001939792 15 1 -0.000461013 -0.003191031 0.002265772 16 1 -0.001893877 -0.003491430 0.000087169 ------------------------------------------------------------------- Cartesian Forces: Max 0.008888907 RMS 0.002969860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008254506 RMS 0.001449984 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12336 -0.00621 0.00332 0.00681 0.01212 Eigenvalues --- 0.01394 0.01698 0.01774 0.01882 0.02085 Eigenvalues --- 0.02430 0.02699 0.02966 0.03207 0.03899 Eigenvalues --- 0.03967 0.04496 0.04619 0.04878 0.05420 Eigenvalues --- 0.06188 0.06258 0.06402 0.07347 0.09482 Eigenvalues --- 0.10795 0.10945 0.14022 0.30309 0.30376 Eigenvalues --- 0.30431 0.30472 0.31101 0.31773 0.32086 Eigenvalues --- 0.33299 0.35649 0.35878 0.39114 0.41122 Eigenvalues --- 0.41226 0.78801 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D15 D6 1 0.61772 0.60020 -0.20507 0.15709 -0.15610 D12 D9 D42 D40 R3 1 0.12942 -0.12896 0.12478 -0.11566 -0.11179 RFO step: Lambda0=6.636214578D-04 Lambda=-6.35442292D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.858 Iteration 1 RMS(Cart)= 0.09376117 RMS(Int)= 0.00423297 Iteration 2 RMS(Cart)= 0.00494612 RMS(Int)= 0.00154217 Iteration 3 RMS(Cart)= 0.00001148 RMS(Int)= 0.00154214 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00154214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08403 -0.00022 0.00000 -0.00263 -0.00263 2.08140 R2 2.65696 -0.00237 0.00000 -0.01876 -0.02020 2.63675 R3 2.59614 -0.00027 0.00000 0.01770 0.01733 2.61347 R4 2.08367 -0.00032 0.00000 -0.00254 -0.00254 2.08112 R5 2.59893 -0.00307 0.00000 0.00551 0.00439 2.60332 R6 2.07790 -0.00043 0.00000 -0.00085 -0.00085 2.07705 R7 2.07988 -0.00101 0.00000 0.00094 0.00094 2.08082 R8 4.11936 0.00082 0.00000 -0.19331 -0.19356 3.92581 R9 2.07688 0.00030 0.00000 0.00337 0.00337 2.08025 R10 2.07740 0.00056 0.00000 0.00668 0.00668 2.08408 R11 4.03832 0.00825 0.00000 -0.01090 -0.00966 4.02866 R12 2.07411 0.00109 0.00000 0.00977 0.00977 2.08388 R13 2.07953 0.00072 0.00000 0.00397 0.00397 2.08350 R14 2.59647 -0.00205 0.00000 0.01753 0.01893 2.61540 R15 2.07729 -0.00103 0.00000 0.00056 0.00056 2.07785 R16 2.08179 -0.00099 0.00000 -0.00352 -0.00352 2.07826 A1 2.05764 -0.00028 0.00000 0.01791 0.01748 2.07512 A2 2.08538 0.00029 0.00000 0.00541 0.00519 2.09056 A3 2.13424 -0.00010 0.00000 -0.02561 -0.02543 2.10882 A4 2.06035 -0.00061 0.00000 0.01714 0.01702 2.07737 A5 2.13001 0.00057 0.00000 -0.03119 -0.03200 2.09801 A6 2.08713 -0.00006 0.00000 0.01128 0.01159 2.09872 A7 2.08484 0.00038 0.00000 0.01022 0.00956 2.09441 A8 2.12296 0.00065 0.00000 -0.00481 -0.00274 2.12022 A9 1.74130 0.00022 0.00000 -0.05543 -0.05900 1.68230 A10 2.00970 -0.00007 0.00000 -0.01017 -0.01111 1.99859 A11 1.76650 -0.00087 0.00000 0.00811 0.01161 1.77811 A12 1.54059 -0.00192 0.00000 0.06257 0.06176 1.60235 A13 2.08536 0.00035 0.00000 -0.00207 -0.00320 2.08216 A14 2.12679 -0.00003 0.00000 0.00587 0.00712 2.13392 A15 1.75181 -0.00027 0.00000 -0.02553 -0.02695 1.72486 A16 2.01171 -0.00019 0.00000 -0.02063 -0.02157 1.99015 A17 1.76068 -0.00021 0.00000 0.00643 0.00842 1.76910 A18 1.51800 0.00009 0.00000 0.06771 0.06663 1.58463 A19 1.54554 0.00162 0.00000 0.03330 0.03128 1.57682 A20 1.55076 0.00090 0.00000 0.12265 0.12353 1.67429 A21 1.95134 -0.00317 0.00000 -0.07724 -0.07923 1.87211 A22 2.00350 0.00034 0.00000 0.03146 0.02693 2.03043 A23 2.12255 -0.00051 0.00000 -0.04087 -0.04024 2.08231 A24 2.08534 0.00055 0.00000 -0.01533 -0.01409 2.07125 A25 1.89773 0.00203 0.00000 0.05342 0.04956 1.94729 A26 1.60927 -0.00269 0.00000 -0.02803 -0.02658 1.58269 A27 1.57520 -0.00254 0.00000 -0.04257 -0.04176 1.53345 A28 2.10693 0.00061 0.00000 -0.00543 -0.00388 2.10305 A29 2.07442 0.00133 0.00000 0.03097 0.03070 2.10512 A30 2.01881 -0.00071 0.00000 -0.02132 -0.02238 1.99643 D1 0.00059 0.00014 0.00000 0.01869 0.01836 0.01894 D2 -3.02602 0.00110 0.00000 0.04577 0.04738 -2.97863 D3 3.02474 -0.00068 0.00000 -0.00348 -0.00572 3.01902 D4 -0.00186 0.00028 0.00000 0.02360 0.02330 0.02144 D5 0.11071 -0.00137 0.00000 -0.07366 -0.07344 0.03727 D6 -2.65045 -0.00173 0.00000 -0.01735 -0.01776 -2.66822 D7 2.01135 -0.00166 0.00000 -0.08352 -0.08203 1.92932 D8 -2.91164 -0.00049 0.00000 -0.05192 -0.04992 -2.96156 D9 0.61038 -0.00086 0.00000 0.00439 0.00575 0.61614 D10 -1.01100 -0.00078 0.00000 -0.06178 -0.05851 -1.06951 D11 2.91988 -0.00027 0.00000 0.04543 0.04278 2.96265 D12 -0.62163 0.00250 0.00000 0.02935 0.02801 -0.59361 D13 1.01931 0.00049 0.00000 0.06814 0.06386 1.08317 D14 -0.10501 0.00074 0.00000 0.07260 0.07186 -0.03315 D15 2.63667 0.00351 0.00000 0.05652 0.05709 2.69377 D16 -2.00558 0.00150 0.00000 0.09531 0.09294 -1.91264 D17 -0.89633 -0.00014 0.00000 -0.16731 -0.16872 -1.06506 D18 1.26024 -0.00009 0.00000 -0.17087 -0.17161 1.08863 D19 -3.00359 -0.00098 0.00000 -0.19478 -0.19467 3.08492 D20 -3.04088 -0.00034 0.00000 -0.16172 -0.16268 3.07963 D21 -0.88431 -0.00029 0.00000 -0.16528 -0.16556 -1.04987 D22 1.13505 -0.00118 0.00000 -0.18919 -0.18863 0.94642 D23 1.22987 0.00019 0.00000 -0.16465 -0.16641 1.06346 D24 -2.89675 0.00023 0.00000 -0.16821 -0.16929 -3.06604 D25 -0.87739 -0.00066 0.00000 -0.19211 -0.19236 -1.06975 D26 -1.30841 0.00059 0.00000 0.00882 0.01121 -1.29719 D27 2.97048 0.00034 0.00000 -0.01699 -0.01829 2.95219 D28 0.85032 0.00003 0.00000 -0.03906 -0.03633 0.81400 D29 0.83838 0.00080 0.00000 -0.00009 0.00132 0.83970 D30 -1.16592 0.00055 0.00000 -0.02590 -0.02819 -1.19410 D31 2.99711 0.00024 0.00000 -0.04797 -0.04623 2.95088 D32 2.84817 0.00062 0.00000 -0.00821 -0.00630 2.84187 D33 0.84387 0.00037 0.00000 -0.03402 -0.03580 0.80808 D34 -1.27628 0.00006 0.00000 -0.05608 -0.05384 -1.33012 D35 0.02608 -0.00021 0.00000 0.11977 0.11896 0.14503 D36 -1.79610 0.00147 0.00000 0.12060 0.12005 -1.67606 D37 1.79024 -0.00146 0.00000 0.11507 0.11399 1.90423 D38 1.81285 -0.00068 0.00000 0.08516 0.08569 1.89854 D39 -0.00933 0.00100 0.00000 0.08599 0.08678 0.07744 D40 -2.70618 -0.00192 0.00000 0.08046 0.08072 -2.62545 D41 -1.74747 0.00046 0.00000 0.02386 0.02407 -1.72341 D42 2.71353 0.00214 0.00000 0.02468 0.02515 2.73869 D43 0.01669 -0.00079 0.00000 0.01915 0.01910 0.03579 Item Value Threshold Converged? Maximum Force 0.008255 0.000450 NO RMS Force 0.001450 0.000300 NO Maximum Displacement 0.438924 0.001800 NO RMS Displacement 0.094525 0.001200 NO Predicted change in Energy=-2.687859D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666930 -0.903589 -0.332352 2 1 0 1.174750 -1.566526 -1.050535 3 6 0 -0.727895 -0.887835 -0.299124 4 1 0 -1.286082 -1.551056 -0.978380 5 6 0 -1.392792 0.061688 0.445283 6 1 0 -2.480338 0.180508 0.339395 7 1 0 -0.982356 0.438854 1.394895 8 6 0 1.403585 0.011984 0.396842 9 1 0 2.487842 0.091124 0.223832 10 1 0 1.079265 0.373677 1.386929 11 6 0 0.700028 1.803042 -0.520770 12 1 0 1.304054 1.588501 -1.418083 13 1 0 1.146108 2.491333 0.216025 14 6 0 -0.679018 1.712300 -0.594812 15 1 0 -1.166401 1.359582 -1.515170 16 1 0 -1.316730 2.339550 0.045013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101432 0.000000 3 C 1.395309 2.155295 0.000000 4 H 2.156576 2.461938 1.101283 0.000000 5 C 2.403941 3.388336 1.377615 2.153868 0.000000 6 H 3.395851 4.282954 2.149446 2.482154 1.099129 7 H 2.739649 3.828156 2.166691 3.111981 1.101124 8 C 1.382990 2.153825 2.416040 3.401271 2.797239 9 H 2.148143 2.469013 3.401883 4.287724 3.887059 10 H 2.181137 3.116847 2.774890 3.859294 2.663663 11 C 2.713383 3.443835 3.054325 3.924795 2.888852 12 H 2.791997 3.178994 3.393099 4.093771 3.616112 13 H 3.472149 4.251025 3.898209 4.866525 3.521612 14 C 2.953529 3.794053 2.617350 3.341429 2.077448 15 H 3.143581 3.776106 2.592670 2.962142 2.362024 16 H 3.820374 4.760790 3.298662 4.023070 2.314014 6 7 8 9 10 6 H 0.000000 7 H 1.850614 0.000000 8 C 3.888002 2.621267 0.000000 9 H 4.970327 3.678937 1.100822 0.000000 10 H 3.715564 2.062666 1.102850 1.848438 0.000000 11 C 3.672496 2.891573 2.131875 2.584835 2.413757 12 H 4.403724 3.802919 2.406089 2.517812 3.065032 13 H 4.301888 3.183200 2.499231 2.749784 2.420734 14 C 2.542416 2.381724 2.865604 3.650670 2.968294 15 H 2.560480 3.057792 3.475146 4.241062 3.799632 16 H 2.470244 2.355129 3.597424 4.422914 3.377305 11 12 13 14 15 11 C 0.000000 12 H 1.102744 0.000000 13 H 1.102542 1.873596 0.000000 14 C 1.384010 2.150738 2.143696 0.000000 15 H 2.160797 2.482936 3.102514 1.099551 0.000000 16 H 2.162236 3.094063 2.473430 1.099770 1.848541 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 1.104291 0.871683 -0.317791 2 1 0 1.591229 1.473120 -1.101575 3 6 0 1.327904 -0.505269 -0.287983 4 1 0 1.999265 -0.953906 -1.036865 5 6 0 0.589494 -1.309351 0.552271 6 1 0 0.645351 -2.402830 0.455994 7 1 0 0.252302 -0.954227 1.538508 8 6 0 0.160888 1.454512 0.508624 9 1 0 -0.118233 2.507328 0.349005 10 1 0 -0.032759 1.088632 1.530832 11 6 0 -1.573462 0.446206 -0.212654 12 1 0 -1.561288 1.064391 -1.125750 13 1 0 -2.244299 0.780979 0.595742 14 6 0 -1.259649 -0.898863 -0.300935 15 1 0 -0.930289 -1.333509 -1.255721 16 1 0 -1.698078 -1.623482 0.400637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3937591 3.9231641 2.5114957 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 142.6064842106 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996864 0.001498 0.001867 -0.079102 Ang= 9.08 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) = 0.113333606621 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0053 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 -0.001354207 -0.004522368 0.001247738 2 1 -0.000158799 0.000711161 -0.000587465 3 6 0.006903288 -0.010927322 -0.002009427 4 1 0.000108170 0.000851858 -0.000835309 5 6 -0.005501098 0.008061242 0.002823365 6 1 -0.000717204 -0.000503370 0.000400306 7 1 -0.000227735 0.000008459 0.000219550 8 6 0.004553737 0.008205467 -0.001655037 9 1 -0.000654570 0.000319752 0.000224854 10 1 -0.000943673 0.000214179 -0.002942357 11 6 0.002795422 -0.004627950 0.001319326 12 1 0.000197503 0.000594136 0.002944055 13 1 0.001756661 -0.004253325 -0.000792971 14 6 -0.008848462 0.000111568 0.002275452 15 1 0.001170436 0.002225261 -0.002736323 16 1 0.000920531 0.003531253 0.000104242 ------------------------------------------------------------------- Cartesian Forces: Max 0.010927322 RMS 0.003460911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012004048 RMS 0.002227892 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12431 -0.00580 0.00417 0.00692 0.01244 Eigenvalues --- 0.01416 0.01715 0.01795 0.01969 0.02095 Eigenvalues --- 0.02431 0.02852 0.03170 0.03227 0.03925 Eigenvalues --- 0.04223 0.04549 0.04720 0.04882 0.05787 Eigenvalues --- 0.06210 0.06275 0.06692 0.07825 0.09577 Eigenvalues --- 0.10742 0.10943 0.13954 0.30308 0.30383 Eigenvalues --- 0.30434 0.30472 0.31134 0.31843 0.32062 Eigenvalues --- 0.33354 0.35659 0.35873 0.39291 0.41075 Eigenvalues --- 0.41247 0.78645 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D6 D15 1 0.61451 0.61184 -0.20566 -0.15406 0.15053 D9 D12 D40 D42 R3 1 -0.12913 0.12520 -0.12404 0.12074 -0.11671 RFO step: Lambda0=1.929379799D-04 Lambda=-7.18438521D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.08198664 RMS(Int)= 0.00459082 Iteration 2 RMS(Cart)= 0.00541257 RMS(Int)= 0.00221963 Iteration 3 RMS(Cart)= 0.00001070 RMS(Int)= 0.00221961 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00221961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08140 -0.00012 0.00000 -0.00190 -0.00190 2.07950 R2 2.63675 0.00051 0.00000 -0.00409 -0.00304 2.63371 R3 2.61347 0.00337 0.00000 0.01878 0.01799 2.63146 R4 2.08112 -0.00005 0.00000 -0.00313 -0.00313 2.07799 R5 2.60332 0.01200 0.00000 0.03120 0.03303 2.63635 R6 2.07705 0.00062 0.00000 -0.00179 -0.00179 2.07526 R7 2.08082 0.00011 0.00000 0.00007 0.00007 2.08090 R8 3.92581 0.00245 0.00000 0.05887 0.05851 3.98432 R9 2.08025 -0.00066 0.00000 -0.00299 -0.00299 2.07726 R10 2.08408 -0.00229 0.00000 -0.00498 -0.00498 2.07910 R11 4.02866 -0.00594 0.00000 -0.03066 -0.03120 3.99746 R12 2.08388 -0.00240 0.00000 -0.00532 -0.00532 2.07857 R13 2.08350 -0.00247 0.00000 -0.00968 -0.00968 2.07382 R14 2.61540 0.00541 0.00000 0.03014 0.02941 2.64481 R15 2.07785 0.00106 0.00000 0.00626 0.00626 2.08411 R16 2.07826 0.00154 0.00000 0.00209 0.00209 2.08036 A1 2.07512 -0.00015 0.00000 0.00004 0.00152 2.07664 A2 2.09056 0.00011 0.00000 0.00067 0.00201 2.09257 A3 2.10882 -0.00011 0.00000 -0.00803 -0.01234 2.09648 A4 2.07737 0.00013 0.00000 0.01077 0.01083 2.08820 A5 2.09801 -0.00041 0.00000 -0.01244 -0.01397 2.08404 A6 2.09872 0.00011 0.00000 -0.00567 -0.00566 2.09306 A7 2.09441 0.00082 0.00000 0.02170 0.02164 2.11605 A8 2.12022 -0.00143 0.00000 -0.02410 -0.02388 2.09634 A9 1.68230 0.00249 0.00000 0.04961 0.04826 1.73056 A10 1.99859 0.00008 0.00000 -0.00584 -0.00613 1.99247 A11 1.77811 -0.00017 0.00000 -0.00195 -0.00294 1.77517 A12 1.60235 -0.00125 0.00000 -0.03239 -0.03116 1.57119 A13 2.08216 -0.00001 0.00000 0.01240 0.01305 2.09521 A14 2.13392 -0.00049 0.00000 -0.02811 -0.02946 2.10446 A15 1.72486 0.00244 0.00000 0.03985 0.03812 1.76298 A16 1.99015 0.00062 0.00000 0.00197 0.00206 1.99220 A17 1.76910 0.00014 0.00000 0.02691 0.02599 1.79509 A18 1.58463 -0.00308 0.00000 -0.03789 -0.03639 1.54824 A19 1.57682 -0.00273 0.00000 -0.06275 -0.06077 1.51606 A20 1.67429 -0.00418 0.00000 -0.05144 -0.05385 1.62044 A21 1.87211 0.00561 0.00000 0.09699 0.09369 1.96580 A22 2.03043 -0.00096 0.00000 -0.03194 -0.03460 1.99582 A23 2.08231 0.00044 0.00000 0.00493 0.00509 2.08740 A24 2.07125 0.00091 0.00000 0.02996 0.03247 2.10372 A25 1.94729 -0.00499 0.00000 -0.12896 -0.12985 1.81743 A26 1.58269 0.00458 0.00000 0.14752 0.14324 1.72593 A27 1.53345 0.00294 0.00000 0.08270 0.08275 1.61619 A28 2.10305 -0.00195 0.00000 -0.06987 -0.06571 2.03734 A29 2.10512 0.00025 0.00000 -0.00738 -0.00467 2.10045 A30 1.99643 0.00096 0.00000 0.04535 0.03467 2.03110 D1 0.01894 0.00027 0.00000 0.02061 0.02039 0.03933 D2 -2.97863 0.00158 0.00000 0.07883 0.07853 -2.90010 D3 3.01902 -0.00099 0.00000 -0.03858 -0.03817 2.98084 D4 0.02144 0.00032 0.00000 0.01964 0.01997 0.04141 D5 0.03727 -0.00036 0.00000 -0.06519 -0.06542 -0.02815 D6 -2.66822 -0.00085 0.00000 -0.02900 -0.02946 -2.69768 D7 1.92932 0.00137 0.00000 -0.00295 -0.00301 1.92631 D8 -2.96156 0.00093 0.00000 -0.00542 -0.00627 -2.96783 D9 0.61614 0.00044 0.00000 0.03077 0.02969 0.64583 D10 -1.06951 0.00267 0.00000 0.05681 0.05614 -1.01337 D11 2.96265 0.00019 0.00000 0.05251 0.05325 3.01591 D12 -0.59361 -0.00128 0.00000 0.02802 0.02890 -0.56472 D13 1.08317 -0.00145 0.00000 0.01646 0.01696 1.10013 D14 -0.03315 0.00152 0.00000 0.11009 0.11020 0.07705 D15 2.69377 0.00005 0.00000 0.08561 0.08584 2.77961 D16 -1.91264 -0.00012 0.00000 0.07404 0.07391 -1.83873 D17 -1.06506 0.00259 0.00000 -0.08534 -0.08328 -1.14834 D18 1.08863 0.00126 0.00000 -0.12733 -0.13232 0.95631 D19 3.08492 0.00204 0.00000 -0.08752 -0.08299 3.00193 D20 3.07963 0.00097 0.00000 -0.12365 -0.12195 2.95768 D21 -1.04987 -0.00036 0.00000 -0.16564 -0.17099 -1.22086 D22 0.94642 0.00042 0.00000 -0.12583 -0.12166 0.82477 D23 1.06346 0.00122 0.00000 -0.10933 -0.10789 0.95557 D24 -3.06604 -0.00011 0.00000 -0.15132 -0.15693 3.06021 D25 -1.06975 0.00067 0.00000 -0.11151 -0.10760 -1.17734 D26 -1.29719 -0.00109 0.00000 -0.11846 -0.11937 -1.41656 D27 2.95219 0.00045 0.00000 -0.07581 -0.07964 2.87255 D28 0.81400 -0.00053 0.00000 -0.11742 -0.12098 0.69302 D29 0.83970 -0.00024 0.00000 -0.08343 -0.08188 0.75781 D30 -1.19410 0.00130 0.00000 -0.04078 -0.04216 -1.23626 D31 2.95088 0.00032 0.00000 -0.08239 -0.08349 2.86739 D32 2.84187 -0.00028 0.00000 -0.08713 -0.08586 2.75602 D33 0.80808 0.00126 0.00000 -0.04448 -0.04613 0.76194 D34 -1.33012 0.00027 0.00000 -0.08608 -0.08747 -1.41759 D35 0.14503 0.00021 0.00000 0.11424 0.11308 0.25812 D36 -1.67606 -0.00105 0.00000 0.05470 0.05323 -1.62282 D37 1.90423 0.00069 0.00000 0.12816 0.12770 2.03193 D38 1.89854 0.00059 0.00000 0.10061 0.09985 1.99838 D39 0.07744 -0.00068 0.00000 0.04107 0.04000 0.11744 D40 -2.62545 0.00107 0.00000 0.11453 0.11446 -2.51099 D41 -1.72341 0.00121 0.00000 0.09863 0.09728 -1.62613 D42 2.73869 -0.00006 0.00000 0.03908 0.03743 2.77612 D43 0.03579 0.00169 0.00000 0.11254 0.11190 0.14768 Item Value Threshold Converged? Maximum Force 0.012004 0.000450 NO RMS Force 0.002228 0.000300 NO Maximum Displacement 0.271327 0.001800 NO RMS Displacement 0.082113 0.001200 NO Predicted change in Energy=-4.264411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670610 -0.949010 -0.334304 2 1 0 1.159583 -1.588564 -1.084509 3 6 0 -0.721228 -0.933765 -0.263912 4 1 0 -1.306640 -1.584779 -0.929233 5 6 0 -1.359231 0.069376 0.466122 6 1 0 -2.451603 0.180571 0.447084 7 1 0 -0.878928 0.490312 1.363163 8 6 0 1.415816 0.000668 0.359858 9 1 0 2.495922 0.093206 0.177828 10 1 0 1.095914 0.345283 1.354530 11 6 0 0.645809 1.793912 -0.456306 12 1 0 1.321908 1.625839 -1.307474 13 1 0 1.073374 2.407337 0.346957 14 6 0 -0.738971 1.744971 -0.653279 15 1 0 -1.087342 1.423171 -1.648967 16 1 0 -1.404041 2.424607 -0.098567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100424 0.000000 3 C 1.393701 2.153971 0.000000 4 H 2.160477 2.471109 1.099626 0.000000 5 C 2.407913 3.390818 1.395095 2.164719 0.000000 6 H 3.410973 4.303055 2.177489 2.514289 1.098182 7 H 2.711846 3.803729 2.168003 3.121541 1.101163 8 C 1.392508 2.162755 2.414376 3.403991 2.777930 9 H 2.163390 2.491515 3.405857 4.301243 3.865991 10 H 2.169847 3.113315 2.749059 3.835749 2.625477 11 C 2.745746 3.478470 3.057128 3.930810 2.800908 12 H 2.828621 3.226213 3.437296 4.166581 3.571656 13 H 3.448390 4.245439 3.841448 4.819762 3.376067 14 C 3.057155 3.860430 2.706945 3.389045 2.108411 15 H 3.232023 3.799715 2.758182 3.100624 2.525923 16 H 3.967498 4.863106 3.431070 4.095689 2.422395 6 7 8 9 10 6 H 0.000000 7 H 1.846198 0.000000 8 C 3.872583 2.551905 0.000000 9 H 4.955617 3.598934 1.099240 0.000000 10 H 3.665442 1.980179 1.100213 1.846129 0.000000 11 C 3.607346 2.708258 2.115362 2.591803 2.362255 12 H 4.405300 3.642170 2.330235 2.435856 2.962627 13 H 4.170608 2.918757 2.430943 2.721663 2.295164 14 C 2.567344 2.379032 2.951634 3.726070 3.058958 15 H 2.792614 3.160156 3.510653 4.236244 3.866451 16 H 2.535907 2.480705 3.746629 4.552092 3.561580 11 12 13 14 15 11 C 0.000000 12 H 1.099930 0.000000 13 H 1.097421 1.846524 0.000000 14 C 1.399575 2.165499 2.173429 0.000000 15 H 2.136282 2.441757 3.101771 1.102865 0.000000 16 H 2.174314 3.087117 2.517216 1.100877 1.872676 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 1.369428 0.454804 -0.331390 2 1 0 1.998377 0.839926 -1.148114 3 6 0 1.125994 -0.915347 -0.255052 4 1 0 1.593063 -1.592253 -0.984998 5 6 0 0.113418 -1.385601 0.581511 6 1 0 -0.182824 -2.443068 0.578328 7 1 0 -0.121211 -0.854645 1.517244 8 6 0 0.639969 1.339218 0.459041 9 1 0 0.712962 2.422047 0.284454 10 1 0 0.354873 1.067202 1.486268 11 6 0 -1.334978 0.895654 -0.155445 12 1 0 -1.147017 1.546374 -1.022094 13 1 0 -1.777188 1.408573 0.708093 14 6 0 -1.543033 -0.474360 -0.351874 15 1 0 -1.393735 -0.857060 -1.375379 16 1 0 -2.262096 -1.023310 0.275447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4383429 3.8026099 2.4732288 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 142.1956347123 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986054 0.006169 0.000582 0.166312 Ang= 19.16 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) = 0.114506018827 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0054 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 -0.001070856 0.005277207 0.000110630 2 1 0.000537324 -0.001240380 0.001105263 3 6 -0.000614577 0.007631785 0.002019992 4 1 -0.000013917 -0.001211133 0.001018990 5 6 0.001299135 0.005073121 -0.009025344 6 1 0.000268145 -0.001309822 -0.002028925 7 1 -0.002029910 -0.000179361 0.001313884 8 6 -0.003372578 0.001858124 -0.002627498 9 1 -0.000752279 0.000471871 -0.001309458 10 1 0.000825294 -0.000406568 0.001139745 11 6 -0.001758239 -0.004743844 -0.002116137 12 1 -0.000839419 0.000925371 -0.001779646 13 1 -0.001284693 0.000952982 0.001562646 14 6 0.011810723 -0.008837717 0.006143292 15 1 -0.003616522 -0.000826947 0.004000343 16 1 0.000612368 -0.003434690 0.000472222 ------------------------------------------------------------------- Cartesian Forces: Max 0.011810723 RMS 0.003480928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011937503 RMS 0.002435528 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12255 -0.00292 0.00637 0.00750 0.01239 Eigenvalues --- 0.01475 0.01709 0.01796 0.01962 0.02096 Eigenvalues --- 0.02419 0.02892 0.03244 0.03365 0.03945 Eigenvalues --- 0.04445 0.04584 0.04814 0.04926 0.06140 Eigenvalues --- 0.06279 0.06315 0.06781 0.08502 0.10211 Eigenvalues --- 0.10624 0.10927 0.14000 0.30308 0.30387 Eigenvalues --- 0.30438 0.30475 0.31222 0.31918 0.32103 Eigenvalues --- 0.33439 0.35662 0.35899 0.39659 0.41369 Eigenvalues --- 0.41406 0.78676 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D6 D15 1 0.61983 0.59924 -0.21114 -0.15369 0.13999 D40 D9 R3 D12 D42 1 -0.13828 -0.13363 -0.12340 0.11936 0.11764 RFO step: Lambda0=5.476372039D-04 Lambda=-4.65771144D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09434239 RMS(Int)= 0.00497097 Iteration 2 RMS(Cart)= 0.00624090 RMS(Int)= 0.00171844 Iteration 3 RMS(Cart)= 0.00001216 RMS(Int)= 0.00171840 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00171840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07950 0.00021 0.00000 0.00089 0.00089 2.08039 R2 2.63371 -0.00051 0.00000 0.00631 0.00789 2.64161 R3 2.63146 -0.00304 0.00000 -0.01495 -0.01496 2.61650 R4 2.07799 0.00011 0.00000 0.00187 0.00187 2.07986 R5 2.63635 -0.00707 0.00000 -0.01843 -0.01682 2.61953 R6 2.07526 -0.00036 0.00000 0.00057 0.00057 2.07583 R7 2.08090 0.00012 0.00000 0.00021 0.00021 2.08110 R8 3.98432 -0.01194 0.00000 -0.00413 -0.00477 3.97955 R9 2.07726 -0.00048 0.00000 -0.00005 -0.00005 2.07721 R10 2.07910 0.00066 0.00000 0.00191 0.00191 2.08101 R11 3.99746 -0.00599 0.00000 0.00447 0.00401 4.00147 R12 2.07857 0.00072 0.00000 0.00086 0.00086 2.07943 R13 2.07382 0.00118 0.00000 0.00382 0.00382 2.07764 R14 2.64481 -0.00751 0.00000 -0.01886 -0.02039 2.62442 R15 2.08411 -0.00223 0.00000 -0.00313 -0.00313 2.08098 R16 2.08036 -0.00225 0.00000 0.00005 0.00005 2.08041 A1 2.07664 -0.00078 0.00000 -0.00369 -0.00263 2.07401 A2 2.09257 -0.00140 0.00000 -0.00059 0.00057 2.09314 A3 2.09648 0.00222 0.00000 0.01191 0.00878 2.10526 A4 2.08820 -0.00109 0.00000 -0.01110 -0.01088 2.07733 A5 2.08404 0.00122 0.00000 0.02038 0.01886 2.10290 A6 2.09306 -0.00007 0.00000 -0.00124 -0.00098 2.09209 A7 2.11605 0.00009 0.00000 -0.01114 -0.01037 2.10567 A8 2.09634 0.00027 0.00000 0.00870 0.00849 2.10482 A9 1.73056 -0.00401 0.00000 0.00856 0.00503 1.73559 A10 1.99247 -0.00018 0.00000 0.01143 0.01109 2.00356 A11 1.77517 0.00276 0.00000 0.00016 0.00194 1.77711 A12 1.57119 0.00109 0.00000 -0.03029 -0.02934 1.54185 A13 2.09521 0.00031 0.00000 0.00125 0.00246 2.09767 A14 2.10446 0.00028 0.00000 0.00812 0.00647 2.11093 A15 1.76298 -0.00272 0.00000 -0.02456 -0.02668 1.73630 A16 1.99220 -0.00019 0.00000 0.00958 0.00925 2.00145 A17 1.79509 0.00039 0.00000 -0.00851 -0.00750 1.78759 A18 1.54824 0.00166 0.00000 -0.00705 -0.00653 1.54171 A19 1.51606 0.00266 0.00000 0.04368 0.04776 1.56382 A20 1.62044 0.00187 0.00000 -0.03255 -0.03143 1.58901 A21 1.96580 -0.00374 0.00000 -0.02270 -0.03006 1.93575 A22 1.99582 0.00094 0.00000 0.01522 0.01535 2.01117 A23 2.08740 -0.00084 0.00000 0.00299 0.00246 2.08985 A24 2.10372 -0.00021 0.00000 -0.00966 -0.00877 2.09495 A25 1.81743 0.00784 0.00000 0.07868 0.07149 1.88892 A26 1.72593 -0.00494 0.00000 -0.10517 -0.10388 1.62205 A27 1.61619 -0.00447 0.00000 -0.02235 -0.01863 1.59757 A28 2.03734 0.00068 0.00000 0.03274 0.03525 2.07259 A29 2.10045 0.00039 0.00000 -0.00795 -0.00721 2.09325 A30 2.03110 -0.00049 0.00000 -0.00367 -0.00712 2.02398 D1 0.03933 -0.00072 0.00000 -0.02584 -0.02586 0.01347 D2 -2.90010 -0.00106 0.00000 -0.07060 -0.06991 -2.97001 D3 2.98084 -0.00069 0.00000 0.01717 0.01693 2.99777 D4 0.04141 -0.00103 0.00000 -0.02759 -0.02712 0.01429 D5 -0.02815 0.00125 0.00000 0.04174 0.04195 0.01380 D6 -2.69768 0.00033 0.00000 -0.00683 -0.00730 -2.70498 D7 1.92631 -0.00005 0.00000 0.01452 0.01528 1.94159 D8 -2.96783 0.00114 0.00000 -0.00133 -0.00095 -2.96879 D9 0.64583 0.00023 0.00000 -0.04990 -0.05020 0.59562 D10 -1.01337 -0.00015 0.00000 -0.02854 -0.02762 -1.04099 D11 3.01591 -0.00117 0.00000 -0.03034 -0.03127 2.98464 D12 -0.56472 -0.00073 0.00000 -0.00358 -0.00335 -0.56807 D13 1.10013 -0.00179 0.00000 -0.03221 -0.03310 1.06703 D14 0.07705 -0.00139 0.00000 -0.07407 -0.07455 0.00250 D15 2.77961 -0.00095 0.00000 -0.04732 -0.04664 2.73297 D16 -1.83873 -0.00201 0.00000 -0.07595 -0.07639 -1.91512 D17 -1.14834 0.00072 0.00000 0.17013 0.17176 -0.97658 D18 0.95631 0.00214 0.00000 0.19111 0.18941 1.14572 D19 3.00193 0.00010 0.00000 0.16909 0.17011 -3.11114 D20 2.95768 0.00114 0.00000 0.17895 0.18044 3.13812 D21 -1.22086 0.00256 0.00000 0.19993 0.19809 -1.02277 D22 0.82477 0.00052 0.00000 0.17791 0.17879 1.00356 D23 0.95557 0.00081 0.00000 0.17413 0.17546 1.13103 D24 3.06021 0.00224 0.00000 0.19511 0.19311 -3.02986 D25 -1.17734 0.00020 0.00000 0.17309 0.17381 -1.00353 D26 -1.41656 0.00055 0.00000 0.15062 0.14884 -1.26772 D27 2.87255 -0.00039 0.00000 0.13284 0.13180 3.00435 D28 0.69302 0.00015 0.00000 0.16949 0.16675 0.85977 D29 0.75781 -0.00008 0.00000 0.13855 0.13822 0.89603 D30 -1.23626 -0.00102 0.00000 0.12077 0.12117 -1.11509 D31 2.86739 -0.00048 0.00000 0.15742 0.15613 3.02352 D32 2.75602 0.00016 0.00000 0.14604 0.14562 2.90164 D33 0.76194 -0.00079 0.00000 0.12826 0.12858 0.89052 D34 -1.41759 -0.00025 0.00000 0.16490 0.16353 -1.25406 D35 0.25812 -0.00046 0.00000 -0.18917 -0.19084 0.06728 D36 -1.62282 0.00039 0.00000 -0.12509 -0.12532 -1.74814 D37 2.03193 -0.00067 0.00000 -0.16830 -0.16984 1.86209 D38 1.99838 0.00004 0.00000 -0.14718 -0.14906 1.84932 D39 0.11744 0.00089 0.00000 -0.08310 -0.08355 0.03390 D40 -2.51099 -0.00017 0.00000 -0.12632 -0.12807 -2.63906 D41 -1.62613 0.00003 0.00000 -0.12296 -0.12324 -1.74937 D42 2.77612 0.00088 0.00000 -0.05888 -0.05773 2.71839 D43 0.14768 -0.00018 0.00000 -0.10209 -0.10225 0.04544 Item Value Threshold Converged? Maximum Force 0.011938 0.000450 NO RMS Force 0.002436 0.000300 NO Maximum Displacement 0.359277 0.001800 NO RMS Displacement 0.093801 0.001200 NO Predicted change in Energy=-3.171612D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690610 -0.927535 -0.313760 2 1 0 1.208786 -1.598969 -1.015646 3 6 0 -0.707115 -0.921670 -0.293910 4 1 0 -1.253567 -1.596513 -0.970168 5 6 0 -1.396251 0.044855 0.421952 6 1 0 -2.485819 0.143940 0.323541 7 1 0 -0.977068 0.458410 1.352575 8 6 0 1.409995 0.020466 0.393965 9 1 0 2.495426 0.113434 0.247462 10 1 0 1.040918 0.409634 1.355747 11 6 0 0.673594 1.778044 -0.529282 12 1 0 1.253788 1.537295 -1.432756 13 1 0 1.193279 2.407020 0.207660 14 6 0 -0.714271 1.767735 -0.578722 15 1 0 -1.208625 1.484956 -1.521222 16 1 0 -1.292728 2.422034 0.091554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100897 0.000000 3 C 1.397878 2.156459 0.000000 4 H 2.158292 2.462775 1.100613 0.000000 5 C 2.416982 3.399274 1.386195 2.156953 0.000000 6 H 3.412318 4.298984 2.163460 2.494255 1.098482 7 H 2.734715 3.823512 2.165274 3.113567 1.101273 8 C 1.384592 2.156399 2.417219 3.401476 2.806491 9 H 2.157765 2.486606 3.408929 4.296684 3.896190 10 H 2.167485 3.112262 2.747609 3.833949 2.635304 11 C 2.714203 3.453577 3.041416 3.911006 2.862350 12 H 2.764907 3.164200 3.344939 4.039996 3.562305 13 H 3.412304 4.188636 3.865650 4.837625 3.511610 14 C 3.050963 3.901762 2.704453 3.429611 2.105886 15 H 3.299268 3.950960 2.747664 3.130676 2.425906 16 H 3.913761 4.863326 3.416414 4.156623 2.402261 6 7 8 9 10 6 H 0.000000 7 H 1.853141 0.000000 8 C 3.898406 2.609368 0.000000 9 H 4.981920 3.660396 1.099212 0.000000 10 H 3.684279 2.018578 1.101224 1.852464 0.000000 11 C 3.657799 2.829754 2.117487 2.587147 2.358136 12 H 4.360123 3.728107 2.379512 2.528276 3.015407 13 H 4.320963 3.133420 2.403605 2.637747 2.308867 14 C 2.566938 2.348043 2.917460 3.704247 2.944027 15 H 2.613943 3.060413 3.559472 4.327738 3.807061 16 H 2.582053 2.354917 3.628180 4.438925 3.330741 11 12 13 14 15 11 C 0.000000 12 H 1.100386 0.000000 13 H 1.099440 1.857700 0.000000 14 C 1.388784 2.157715 2.160053 0.000000 15 H 2.147695 2.464557 3.099739 1.101207 0.000000 16 H 2.160228 3.096938 2.488762 1.100904 1.867147 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 1.323105 0.563366 -0.302605 2 1 0 1.966437 1.016954 -1.072252 3 6 0 1.175579 -0.826535 -0.280792 4 1 0 1.715441 -1.432526 -1.024211 5 6 0 0.224263 -1.420087 0.534212 6 1 0 0.003761 -2.492750 0.447993 7 1 0 -0.043411 -0.969966 1.502997 8 6 0 0.534184 1.369040 0.500881 9 1 0 0.538455 2.459679 0.363931 10 1 0 0.212810 1.032281 1.498882 11 6 0 -1.377418 0.825692 -0.230078 12 1 0 -1.174963 1.387073 -1.154585 13 1 0 -1.868263 1.399760 0.568848 14 6 0 -1.515246 -0.555374 -0.278890 15 1 0 -1.385907 -1.066755 -1.245542 16 1 0 -2.151169 -1.070365 0.457572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4029193 3.8519554 2.4659649 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 142.2752528092 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999432 -0.004284 0.000860 -0.033425 Ang= -3.86 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) = 0.111998868351 A.U. after 13 cycles NFock= 12 Conv=0.82D-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 -0.002951717 -0.000027324 0.001002594 2 1 -0.000008111 0.000129477 -0.000262678 3 6 0.001521244 0.000666465 0.001545415 4 1 0.000129369 0.000051211 -0.000303499 5 6 0.001435089 0.003374293 -0.002969016 6 1 0.000275756 -0.000575493 -0.000647175 7 1 -0.001644528 -0.000782368 0.001275364 8 6 -0.000853378 0.002529147 -0.001224848 9 1 -0.000591367 0.000162503 -0.000460020 10 1 0.001019493 -0.000530116 0.000473615 11 6 0.000031780 -0.001645618 -0.000320283 12 1 -0.000323127 0.000578814 0.000005547 13 1 -0.000145316 0.000325036 0.000181913 14 6 0.003222942 -0.003397265 0.000508396 15 1 -0.001141480 0.000556911 0.001565748 16 1 0.000023350 -0.001415673 -0.000371073 ------------------------------------------------------------------- Cartesian Forces: Max 0.003397265 RMS 0.001335843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003081562 RMS 0.000804734 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12029 0.00042 0.00640 0.00789 0.01236 Eigenvalues --- 0.01463 0.01641 0.01794 0.02063 0.02245 Eigenvalues --- 0.02420 0.02887 0.03218 0.03488 0.03997 Eigenvalues --- 0.04486 0.04566 0.04801 0.04967 0.06136 Eigenvalues --- 0.06255 0.06292 0.06717 0.08636 0.10530 Eigenvalues --- 0.10806 0.11176 0.13996 0.30312 0.30388 Eigenvalues --- 0.30438 0.30479 0.31232 0.31940 0.32120 Eigenvalues --- 0.33478 0.35665 0.35904 0.39713 0.41275 Eigenvalues --- 0.41715 0.78922 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D6 D40 1 -0.62240 -0.59687 0.21722 0.15019 0.13777 D15 D9 D42 R3 D12 1 -0.13765 0.12964 -0.12519 0.11902 -0.11643 RFO step: Lambda0=7.330961755D-05 Lambda=-7.38014206D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02726483 RMS(Int)= 0.00047472 Iteration 2 RMS(Cart)= 0.00051325 RMS(Int)= 0.00013793 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08039 0.00008 0.00000 0.00134 0.00134 2.08174 R2 2.64161 -0.00203 0.00000 0.00098 0.00107 2.64268 R3 2.61650 0.00020 0.00000 -0.00385 -0.00385 2.61265 R4 2.07986 0.00009 0.00000 0.00167 0.00167 2.08152 R5 2.61953 -0.00150 0.00000 -0.00587 -0.00578 2.61375 R6 2.07583 -0.00027 0.00000 0.00145 0.00145 2.07728 R7 2.08110 0.00016 0.00000 0.00046 0.00046 2.08156 R8 3.97955 -0.00308 0.00000 0.01583 0.01584 3.99539 R9 2.07721 -0.00051 0.00000 -0.00081 -0.00081 2.07640 R10 2.08101 -0.00012 0.00000 -0.00038 -0.00038 2.08063 R11 4.00147 -0.00213 0.00000 0.00359 0.00352 4.00499 R12 2.07943 -0.00030 0.00000 -0.00123 -0.00123 2.07820 R13 2.07764 0.00024 0.00000 0.00073 0.00073 2.07837 R14 2.62442 -0.00179 0.00000 -0.01032 -0.01041 2.61402 R15 2.08098 -0.00097 0.00000 -0.00256 -0.00256 2.07842 R16 2.08041 -0.00108 0.00000 -0.00191 -0.00191 2.07850 A1 2.07401 -0.00050 0.00000 -0.00746 -0.00747 2.06654 A2 2.09314 -0.00050 0.00000 -0.00636 -0.00634 2.08681 A3 2.10526 0.00092 0.00000 0.01087 0.01068 2.11594 A4 2.07733 -0.00056 0.00000 -0.01021 -0.01024 2.06709 A5 2.10290 0.00049 0.00000 0.01135 0.01124 2.11413 A6 2.09209 0.00000 0.00000 -0.00430 -0.00437 2.08771 A7 2.10567 -0.00010 0.00000 -0.01110 -0.01108 2.09460 A8 2.10482 0.00020 0.00000 0.01482 0.01482 2.11964 A9 1.73559 -0.00139 0.00000 -0.00562 -0.00588 1.72971 A10 2.00356 -0.00034 0.00000 -0.00703 -0.00706 1.99650 A11 1.77711 0.00079 0.00000 -0.00226 -0.00232 1.77478 A12 1.54185 0.00134 0.00000 0.01893 0.01902 1.56087 A13 2.09767 0.00029 0.00000 -0.00218 -0.00215 2.09553 A14 2.11093 -0.00005 0.00000 0.00708 0.00699 2.11792 A15 1.73630 -0.00080 0.00000 -0.00076 -0.00073 1.73557 A16 2.00145 -0.00026 0.00000 -0.00141 -0.00141 2.00004 A17 1.78759 -0.00020 0.00000 -0.01121 -0.01122 1.77637 A18 1.54171 0.00109 0.00000 0.00408 0.00402 1.54572 A19 1.56382 0.00099 0.00000 0.01496 0.01519 1.57900 A20 1.58901 0.00046 0.00000 -0.01128 -0.01130 1.57771 A21 1.93575 -0.00127 0.00000 -0.01332 -0.01362 1.92213 A22 2.01117 0.00006 0.00000 0.00160 0.00162 2.01280 A23 2.08985 -0.00047 0.00000 0.00206 0.00205 2.09190 A24 2.09495 0.00038 0.00000 0.00104 0.00098 2.09592 A25 1.88892 0.00233 0.00000 0.02819 0.02790 1.91682 A26 1.62205 -0.00133 0.00000 -0.03054 -0.03070 1.59135 A27 1.59757 -0.00147 0.00000 -0.02391 -0.02379 1.57377 A28 2.07259 0.00026 0.00000 0.01815 0.01831 2.09090 A29 2.09325 0.00043 0.00000 0.00458 0.00475 2.09800 A30 2.02398 -0.00059 0.00000 -0.01293 -0.01358 2.01040 D1 0.01347 -0.00030 0.00000 -0.01099 -0.01090 0.00257 D2 -2.97001 0.00017 0.00000 0.01223 0.01230 -2.95772 D3 2.99777 -0.00088 0.00000 -0.03295 -0.03280 2.96497 D4 0.01429 -0.00041 0.00000 -0.00973 -0.00960 0.00469 D5 0.01380 0.00000 0.00000 -0.00505 -0.00503 0.00877 D6 -2.70498 0.00011 0.00000 -0.01431 -0.01427 -2.71925 D7 1.94159 -0.00068 0.00000 -0.02014 -0.02004 1.92155 D8 -2.96879 0.00058 0.00000 0.01723 0.01720 -2.95159 D9 0.59562 0.00069 0.00000 0.00796 0.00796 0.60358 D10 -1.04099 -0.00010 0.00000 0.00214 0.00218 -1.03881 D11 2.98464 -0.00052 0.00000 -0.03121 -0.03120 2.95345 D12 -0.56807 -0.00129 0.00000 -0.04220 -0.04218 -0.61024 D13 1.06703 -0.00050 0.00000 -0.02022 -0.02015 1.04688 D14 0.00250 0.00000 0.00000 -0.00728 -0.00722 -0.00473 D15 2.73297 -0.00076 0.00000 -0.01827 -0.01821 2.71477 D16 -1.91512 0.00002 0.00000 0.00371 0.00383 -1.91130 D17 -0.97658 0.00028 0.00000 0.04414 0.04421 -0.93237 D18 1.14572 0.00062 0.00000 0.05847 0.05817 1.20389 D19 -3.11114 -0.00015 0.00000 0.04215 0.04241 -3.06873 D20 3.13812 0.00062 0.00000 0.05894 0.05902 -3.08605 D21 -1.02277 0.00097 0.00000 0.07327 0.07298 -0.94979 D22 1.00356 0.00020 0.00000 0.05694 0.05722 1.06077 D23 1.13103 0.00063 0.00000 0.06217 0.06223 1.19325 D24 -3.02986 0.00097 0.00000 0.07650 0.07619 -2.95367 D25 -1.00353 0.00020 0.00000 0.06018 0.06043 -0.94311 D26 -1.26772 -0.00014 0.00000 0.01216 0.01204 -1.25567 D27 3.00435 -0.00022 0.00000 0.01033 0.01028 3.01463 D28 0.85977 -0.00051 0.00000 0.01802 0.01779 0.87756 D29 0.89603 -0.00020 0.00000 0.00560 0.00560 0.90163 D30 -1.11509 -0.00028 0.00000 0.00376 0.00383 -1.11126 D31 3.02352 -0.00057 0.00000 0.01146 0.01135 3.03487 D32 2.90164 -0.00023 0.00000 0.00429 0.00428 2.90592 D33 0.89052 -0.00031 0.00000 0.00246 0.00251 0.89303 D34 -1.25406 -0.00060 0.00000 0.01015 0.01002 -1.24403 D35 0.06728 -0.00013 0.00000 -0.03522 -0.03535 0.03193 D36 -1.74814 -0.00013 0.00000 -0.02438 -0.02449 -1.77263 D37 1.86209 -0.00020 0.00000 -0.04409 -0.04415 1.81793 D38 1.84932 0.00004 0.00000 -0.02418 -0.02428 1.82504 D39 0.03390 0.00004 0.00000 -0.01334 -0.01343 0.02047 D40 -2.63906 -0.00004 0.00000 -0.03305 -0.03308 -2.67215 D41 -1.74937 -0.00004 0.00000 -0.01219 -0.01221 -1.76158 D42 2.71839 -0.00003 0.00000 -0.00135 -0.00136 2.71704 D43 0.04544 -0.00011 0.00000 -0.02105 -0.02101 0.02442 Item Value Threshold Converged? Maximum Force 0.003082 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.126778 0.001800 NO RMS Displacement 0.027197 0.001200 NO Predicted change in Energy=-3.513769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691186 -0.924183 -0.295163 2 1 0 1.208189 -1.592206 -1.002263 3 6 0 -0.707211 -0.921071 -0.284193 4 1 0 -1.238675 -1.588299 -0.981074 5 6 0 -1.414675 0.038633 0.416899 6 1 0 -2.500279 0.135284 0.273820 7 1 0 -1.044157 0.441742 1.372700 8 6 0 1.415675 0.027619 0.398122 9 1 0 2.498572 0.120463 0.236765 10 1 0 1.059157 0.431616 1.358294 11 6 0 0.685626 1.777706 -0.548381 12 1 0 1.246700 1.529128 -1.460974 13 1 0 1.223161 2.404201 0.178374 14 6 0 -0.697501 1.767632 -0.566135 15 1 0 -1.230316 1.492130 -1.488027 16 1 0 -1.264502 2.402743 0.130223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101607 0.000000 3 C 1.398444 2.152860 0.000000 4 H 2.153112 2.446960 1.101495 0.000000 5 C 2.422540 3.398981 1.383136 2.152258 0.000000 6 H 3.410522 4.285480 2.154612 2.477325 1.099249 7 H 2.767478 3.853629 2.171655 3.114347 1.101516 8 C 1.382554 2.151269 2.423265 3.399846 2.830434 9 H 2.154269 2.476593 3.410753 4.286026 3.918245 10 H 2.169680 3.112924 2.765426 3.851329 2.675913 11 C 2.713734 3.440260 3.048473 3.901301 2.892647 12 H 2.772445 3.155096 3.347545 4.015688 3.582025 13 H 3.403730 4.167181 3.872692 4.831668 3.551195 14 C 3.041011 3.887206 2.703462 3.424517 2.114269 15 H 3.309632 3.961742 2.747070 3.121877 2.403203 16 H 3.882539 4.832840 3.395593 4.142954 2.386158 6 7 8 9 10 6 H 0.000000 7 H 1.849796 0.000000 8 C 3.919405 2.678073 0.000000 9 H 4.999010 3.734233 1.098782 0.000000 10 H 3.732758 2.103387 1.101022 1.851097 0.000000 11 C 3.677438 2.909897 2.119350 2.578697 2.363661 12 H 4.357999 3.802649 2.395688 2.536501 3.031168 13 H 4.361318 3.227753 2.394472 2.616399 2.304388 14 C 2.572954 2.374287 2.902232 3.684114 2.928176 15 H 2.560848 3.053152 3.564214 4.331395 3.803672 16 H 2.586336 2.331915 3.591147 4.402372 3.285254 11 12 13 14 15 11 C 0.000000 12 H 1.099736 0.000000 13 H 1.099825 1.858432 0.000000 14 C 1.383277 2.153494 2.156027 0.000000 15 H 2.152980 2.477440 3.102953 1.099854 0.000000 16 H 2.157354 3.098587 2.488129 1.099896 1.857181 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 1.261409 0.685497 -0.290282 2 1 0 1.850988 1.199480 -1.066011 3 6 0 1.247440 -0.712857 -0.282747 4 1 0 1.828296 -1.247328 -1.051016 5 6 0 0.365688 -1.414850 0.518993 6 1 0 0.244318 -2.499091 0.384687 7 1 0 0.074738 -1.044443 1.514726 8 6 0 0.399029 1.415361 0.506621 9 1 0 0.298167 2.499565 0.359484 10 1 0 0.101393 1.058753 1.504866 11 6 0 -1.451819 0.703280 -0.241005 12 1 0 -1.301563 1.265554 -1.174112 13 1 0 -1.988819 1.243376 0.552432 14 6 0 -1.455752 -0.679810 -0.263442 15 1 0 -1.289238 -1.211569 -1.211695 16 1 0 -2.014253 -1.244023 0.497813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3705577 3.8648041 2.4558328 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 142.1999930782 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998906 -0.002373 -0.001152 -0.046690 Ang= -5.36 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) = 0.111683791416 A.U. after 13 cycles NFock= 12 Conv=0.60D-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 -0.001437913 0.000452589 0.000296073 2 1 -0.000016030 -0.000233202 0.000019029 3 6 0.001622208 0.000916387 0.000585304 4 1 -0.000020946 -0.000170564 0.000006317 5 6 0.000259577 0.000155102 -0.000060709 6 1 0.000144447 -0.000154585 -0.000297648 7 1 0.000386986 -0.000248281 -0.000649408 8 6 -0.000898320 0.000499992 -0.000011023 9 1 0.000016618 -0.000076884 -0.000202358 10 1 -0.000125556 -0.000463795 0.000005908 11 6 0.000568954 -0.000615843 -0.000176397 12 1 0.000128703 0.000047322 0.000012553 13 1 -0.000032368 0.000327409 -0.000021515 14 6 -0.000658562 -0.000755351 0.000239409 15 1 -0.000089720 0.000280893 -0.000106881 16 1 0.000151922 0.000038812 0.000361346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622208 RMS 0.000470642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001962883 RMS 0.000306645 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12077 -0.00157 0.00618 0.00789 0.01282 Eigenvalues --- 0.01467 0.01582 0.01793 0.02055 0.02258 Eigenvalues --- 0.02485 0.02886 0.03228 0.03511 0.03980 Eigenvalues --- 0.04475 0.04569 0.04799 0.04975 0.06154 Eigenvalues --- 0.06263 0.06290 0.06700 0.08630 0.10506 Eigenvalues --- 0.10761 0.11205 0.14002 0.30312 0.30387 Eigenvalues --- 0.30439 0.30479 0.31229 0.31944 0.32123 Eigenvalues --- 0.33480 0.35669 0.35907 0.39728 0.41265 Eigenvalues --- 0.41754 0.78875 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D6 D40 1 0.62397 0.59925 -0.21796 -0.14230 -0.13558 D15 D9 D42 D12 R3 1 0.13429 -0.12952 0.12724 0.12120 -0.11846 RFO step: Lambda0=4.003613176D-06 Lambda=-1.66747816D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08130352 RMS(Int)= 0.00377953 Iteration 2 RMS(Cart)= 0.00455583 RMS(Int)= 0.00122646 Iteration 3 RMS(Cart)= 0.00000662 RMS(Int)= 0.00122645 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08174 0.00012 0.00000 0.00088 0.00088 2.08262 R2 2.64268 -0.00196 0.00000 -0.00753 -0.00698 2.63569 R3 2.61265 -0.00062 0.00000 -0.00312 -0.00246 2.61019 R4 2.08152 0.00011 0.00000 0.00197 0.00197 2.08350 R5 2.61375 -0.00096 0.00000 -0.01121 -0.01133 2.60242 R6 2.07728 -0.00012 0.00000 -0.00337 -0.00337 2.07390 R7 2.08156 -0.00052 0.00000 -0.00640 -0.00640 2.07516 R8 3.99539 -0.00065 0.00000 0.04190 0.04207 4.03746 R9 2.07640 0.00004 0.00000 0.00188 0.00188 2.07828 R10 2.08063 -0.00012 0.00000 -0.00057 -0.00057 2.08006 R11 4.00499 -0.00037 0.00000 -0.02615 -0.02671 3.97828 R12 2.07820 0.00004 0.00000 -0.00129 -0.00129 2.07691 R13 2.07837 0.00016 0.00000 0.00423 0.00423 2.08259 R14 2.61402 0.00017 0.00000 0.00831 0.00783 2.62184 R15 2.07842 0.00006 0.00000 -0.00155 -0.00155 2.07688 R16 2.07850 0.00017 0.00000 0.00347 0.00347 2.08197 A1 2.06654 -0.00003 0.00000 0.00844 0.00848 2.07502 A2 2.08681 0.00019 0.00000 0.01469 0.01490 2.10171 A3 2.11594 -0.00013 0.00000 -0.02304 -0.02346 2.09248 A4 2.06709 -0.00003 0.00000 0.00430 0.00469 2.07178 A5 2.11413 0.00002 0.00000 -0.01173 -0.01287 2.10127 A6 2.08771 0.00004 0.00000 0.00909 0.00967 2.09739 A7 2.09460 -0.00005 0.00000 -0.00438 -0.00392 2.09067 A8 2.11964 -0.00030 0.00000 -0.00769 -0.00815 2.11150 A9 1.72971 0.00042 0.00000 0.00045 -0.00095 1.72875 A10 1.99650 0.00034 0.00000 0.02342 0.02321 2.01971 A11 1.77478 -0.00022 0.00000 -0.00993 -0.00864 1.76614 A12 1.56087 -0.00021 0.00000 -0.01868 -0.01907 1.54180 A13 2.09553 -0.00009 0.00000 -0.01191 -0.01298 2.08254 A14 2.11792 -0.00020 0.00000 0.01012 0.01099 2.12890 A15 1.73557 0.00036 0.00000 -0.03136 -0.03550 1.70007 A16 2.00004 0.00018 0.00000 -0.00214 -0.00168 1.99836 A17 1.77637 -0.00025 0.00000 -0.03474 -0.03310 1.74327 A18 1.54572 0.00018 0.00000 0.08157 0.08202 1.62775 A19 1.57900 0.00026 0.00000 0.03021 0.03177 1.61077 A20 1.57771 0.00027 0.00000 -0.00337 -0.00062 1.57709 A21 1.92213 -0.00049 0.00000 -0.01802 -0.02363 1.89850 A22 2.01280 -0.00004 0.00000 0.00038 0.00004 2.01284 A23 2.09190 0.00016 0.00000 0.00808 0.00901 2.10091 A24 2.09592 -0.00013 0.00000 -0.01153 -0.01161 2.08431 A25 1.91682 -0.00026 0.00000 -0.00650 -0.01132 1.90550 A26 1.59135 0.00016 0.00000 -0.00238 0.00044 1.59179 A27 1.57377 0.00015 0.00000 0.01651 0.01757 1.59134 A28 2.09090 0.00010 0.00000 0.01664 0.01671 2.10761 A29 2.09800 -0.00016 0.00000 -0.02801 -0.02731 2.07069 A30 2.01040 0.00005 0.00000 0.00904 0.00878 2.01918 D1 0.00257 0.00004 0.00000 -0.01332 -0.01327 -0.01070 D2 -2.95772 -0.00012 0.00000 -0.02481 -0.02400 -2.98171 D3 2.96497 0.00022 0.00000 -0.01111 -0.01214 2.95284 D4 0.00469 0.00006 0.00000 -0.02260 -0.02287 -0.01818 D5 0.00877 0.00000 0.00000 0.00649 0.00676 0.01553 D6 -2.71925 0.00031 0.00000 0.01817 0.01753 -2.70172 D7 1.92155 -0.00009 0.00000 -0.06147 -0.06026 1.86129 D8 -2.95159 -0.00016 0.00000 0.00495 0.00634 -2.94525 D9 0.60358 0.00015 0.00000 0.01663 0.01711 0.62069 D10 -1.03881 -0.00025 0.00000 -0.06301 -0.06068 -1.09949 D11 2.95345 0.00015 0.00000 0.00617 0.00525 2.95870 D12 -0.61024 0.00019 0.00000 0.04317 0.04267 -0.56758 D13 1.04688 0.00015 0.00000 0.01955 0.01777 1.06465 D14 -0.00473 -0.00001 0.00000 -0.00493 -0.00508 -0.00981 D15 2.71477 0.00004 0.00000 0.03207 0.03234 2.74710 D16 -1.91130 0.00000 0.00000 0.00845 0.00744 -1.90385 D17 -0.93237 0.00005 0.00000 0.10619 0.10675 -0.82562 D18 1.20389 0.00016 0.00000 0.12169 0.12231 1.32619 D19 -3.06873 0.00022 0.00000 0.13110 0.13161 -2.93712 D20 -3.08605 0.00003 0.00000 0.11399 0.11408 -2.97197 D21 -0.94979 0.00014 0.00000 0.12949 0.12963 -0.82016 D22 1.06077 0.00020 0.00000 0.13890 0.13893 1.19971 D23 1.19325 -0.00025 0.00000 0.09500 0.09507 1.28832 D24 -2.95367 -0.00014 0.00000 0.11050 0.11062 -2.84305 D25 -0.94311 -0.00008 0.00000 0.11991 0.11992 -0.82318 D26 -1.25567 -0.00009 0.00000 0.16317 0.16303 -1.09264 D27 3.01463 -0.00006 0.00000 0.16248 0.16241 -3.10615 D28 0.87756 0.00008 0.00000 0.18090 0.18065 1.05821 D29 0.90163 -0.00014 0.00000 0.12729 0.12795 1.02958 D30 -1.11126 -0.00011 0.00000 0.12661 0.12734 -0.98392 D31 3.03487 0.00003 0.00000 0.14502 0.14557 -3.10275 D32 2.90592 0.00006 0.00000 0.14050 0.14064 3.04655 D33 0.89303 0.00009 0.00000 0.13982 0.14002 1.03305 D34 -1.24403 0.00023 0.00000 0.15823 0.15826 -1.08577 D35 0.03193 -0.00010 0.00000 -0.16744 -0.16579 -0.13386 D36 -1.77263 -0.00017 0.00000 -0.16850 -0.16702 -1.93966 D37 1.81793 -0.00017 0.00000 -0.16494 -0.16458 1.65335 D38 1.82504 -0.00002 0.00000 -0.13742 -0.13731 1.68772 D39 0.02047 -0.00009 0.00000 -0.13849 -0.13854 -0.11807 D40 -2.67215 -0.00009 0.00000 -0.13492 -0.13610 -2.80825 D41 -1.76158 -0.00004 0.00000 -0.14514 -0.14379 -1.90537 D42 2.71704 -0.00011 0.00000 -0.14621 -0.14501 2.57202 D43 0.02442 -0.00011 0.00000 -0.14264 -0.14258 -0.11816 Item Value Threshold Converged? Maximum Force 0.001963 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.297421 0.001800 NO RMS Displacement 0.082064 0.001200 NO Predicted change in Energy=-7.614384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704776 -0.906938 -0.282349 2 1 0 1.259322 -1.556431 -0.978916 3 6 0 -0.689550 -0.919887 -0.314201 4 1 0 -1.196522 -1.573045 -1.043555 5 6 0 -1.411513 0.007977 0.402983 6 1 0 -2.492686 0.102052 0.239770 7 1 0 -1.038079 0.398586 1.358941 8 6 0 1.367543 0.054655 0.455172 9 1 0 2.453363 0.176130 0.329663 10 1 0 0.974071 0.428798 1.412657 11 6 0 0.689674 1.734449 -0.617540 12 1 0 1.177554 1.395818 -1.542322 13 1 0 1.297199 2.396065 0.020986 14 6 0 -0.694141 1.789107 -0.533884 15 1 0 -1.318519 1.602733 -1.418925 16 1 0 -1.151544 2.413068 0.250508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102075 0.000000 3 C 1.394750 2.155258 0.000000 4 H 2.153617 2.456751 1.102540 0.000000 5 C 2.405291 3.389746 1.377141 2.153678 0.000000 6 H 3.393292 4.279408 2.145354 2.476472 1.097463 7 H 2.726861 3.816506 2.158529 3.111981 1.098127 8 C 1.381252 2.159610 2.402769 3.386742 2.779938 9 H 2.145962 2.477878 3.390239 4.273992 3.869227 10 H 2.174800 3.121237 2.751113 3.840811 2.624413 11 C 2.662613 3.359313 3.006622 3.831285 2.904679 12 H 2.667159 3.006640 3.218206 3.833947 3.523291 13 H 3.369393 4.077188 3.880085 4.806842 3.631254 14 C 3.047769 3.899576 2.717891 3.437472 2.136531 15 H 3.418183 4.101121 2.824824 3.200211 2.423065 16 H 3.840872 4.804235 3.411880 4.191148 2.423900 6 7 8 9 10 6 H 0.000000 7 H 1.859128 0.000000 8 C 3.866525 2.592703 0.000000 9 H 4.947421 3.646789 1.099779 0.000000 10 H 3.674348 2.013094 1.100718 1.850681 0.000000 11 C 3.677924 2.945529 2.105214 2.536958 2.430496 12 H 4.280228 3.784287 2.413461 2.572870 3.115836 13 H 4.435492 3.351652 2.382366 2.521926 2.431317 14 C 2.584465 2.373737 2.870034 3.640631 2.902136 15 H 2.526259 3.040585 3.622667 4.395436 3.827787 16 H 2.671998 2.302093 3.456848 4.243290 3.131478 11 12 13 14 15 11 C 0.000000 12 H 1.099054 0.000000 13 H 1.102060 1.859770 0.000000 14 C 1.387419 2.162144 2.154463 0.000000 15 H 2.166197 2.507673 3.089450 1.099037 0.000000 16 H 2.145720 3.110263 2.459534 1.101733 1.863205 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 1.220426 0.736371 -0.289683 2 1 0 1.768333 1.301914 -1.060739 3 6 0 1.259959 -0.657471 -0.320805 4 1 0 1.830780 -1.153247 -1.123279 5 6 0 0.441971 -1.396309 0.504744 6 1 0 0.352503 -2.479924 0.355755 7 1 0 0.162107 -1.027442 1.500483 8 6 0 0.341100 1.381286 0.558094 9 1 0 0.181542 2.463707 0.446646 10 1 0 0.094562 0.983794 1.554488 11 6 0 -1.441146 0.662927 -0.301841 12 1 0 -1.227950 1.154174 -1.261603 13 1 0 -2.033579 1.258674 0.411354 14 6 0 -1.454925 -0.721388 -0.210120 15 1 0 -1.363640 -1.345250 -1.110311 16 1 0 -1.968970 -1.188898 0.644870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4113427 3.8680221 2.4983990 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 142.4713438255 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 -0.001264 -0.003520 -0.016342 Ang= -1.92 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) = 0.112817441586 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0053 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 0.000484738 -0.003039458 -0.000466380 2 1 0.000030271 0.000807956 0.000560261 3 6 -0.000831806 -0.005947960 -0.003453586 4 1 0.000063002 0.000208115 0.000714519 5 6 -0.004836530 0.005238303 -0.001865922 6 1 -0.000991040 0.000568698 0.001039389 7 1 -0.001637335 0.000724175 0.002001793 8 6 0.007945794 0.002356742 -0.002088567 9 1 0.000663099 -0.000423085 0.001122582 10 1 -0.000406425 0.001454806 -0.001801948 11 6 -0.003526305 0.000272754 0.003388287 12 1 -0.000426662 0.001135811 -0.000748308 13 1 -0.000041213 -0.001748647 0.000116922 14 6 0.004150539 0.000616473 0.001948529 15 1 0.000432921 -0.001951708 0.001135999 16 1 -0.001073051 -0.000272975 -0.001603571 ------------------------------------------------------------------- Cartesian Forces: Max 0.007945794 RMS 0.002341510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007597119 RMS 0.001637687 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12067 -0.00070 0.00635 0.00910 0.01303 Eigenvalues --- 0.01481 0.01587 0.01832 0.02077 0.02257 Eigenvalues --- 0.02715 0.02894 0.03257 0.03516 0.03985 Eigenvalues --- 0.04494 0.04632 0.04794 0.04961 0.06171 Eigenvalues --- 0.06273 0.06297 0.06684 0.08727 0.10484 Eigenvalues --- 0.10778 0.11210 0.13968 0.30312 0.30387 Eigenvalues --- 0.30442 0.30480 0.31218 0.31965 0.32113 Eigenvalues --- 0.33481 0.35711 0.35895 0.39818 0.41209 Eigenvalues --- 0.41794 0.79013 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D6 D15 1 0.62416 0.59869 -0.21745 -0.14181 0.13494 D42 D40 D9 R5 D12 1 0.13168 -0.13106 -0.12865 -0.12137 0.12131 RFO step: Lambda0=3.227854997D-05 Lambda=-2.80976286D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10932352 RMS(Int)= 0.00736341 Iteration 2 RMS(Cart)= 0.00825383 RMS(Int)= 0.00238321 Iteration 3 RMS(Cart)= 0.00004844 RMS(Int)= 0.00238291 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00238291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08262 -0.00082 0.00000 -0.00008 -0.00008 2.08254 R2 2.63569 0.00609 0.00000 0.01254 0.01262 2.64831 R3 2.61019 0.00468 0.00000 0.00709 0.00732 2.61751 R4 2.08350 -0.00062 0.00000 0.00061 0.00061 2.08411 R5 2.60242 0.00760 0.00000 0.01030 0.01023 2.61265 R6 2.07390 0.00087 0.00000 0.00242 0.00242 2.07632 R7 2.07516 0.00144 0.00000 0.00356 0.00356 2.07872 R8 4.03746 -0.00130 0.00000 0.00350 0.00213 4.03959 R9 2.07828 0.00048 0.00000 -0.00245 -0.00245 2.07583 R10 2.08006 -0.00093 0.00000 -0.00144 -0.00144 2.07862 R11 3.97828 -0.00078 0.00000 0.03970 0.04109 4.01937 R12 2.07691 0.00009 0.00000 0.00482 0.00482 2.08173 R13 2.08259 -0.00100 0.00000 -0.00272 -0.00272 2.07987 R14 2.62184 -0.00137 0.00000 -0.03654 -0.03680 2.58504 R15 2.07688 -0.00083 0.00000 -0.00248 -0.00248 2.07440 R16 2.08197 -0.00085 0.00000 -0.00526 -0.00526 2.07672 A1 2.07502 -0.00038 0.00000 -0.02035 -0.01820 2.05681 A2 2.10171 -0.00139 0.00000 -0.02763 -0.02533 2.07638 A3 2.09248 0.00161 0.00000 0.05132 0.04651 2.13899 A4 2.07178 -0.00036 0.00000 -0.02153 -0.01947 2.05231 A5 2.10127 0.00067 0.00000 0.05161 0.04661 2.14788 A6 2.09739 -0.00045 0.00000 -0.02526 -0.02304 2.07435 A7 2.09067 0.00078 0.00000 0.00351 0.00368 2.09436 A8 2.11150 0.00041 0.00000 -0.00148 0.00001 2.11151 A9 1.72875 -0.00146 0.00000 0.06811 0.05891 1.78766 A10 2.01971 -0.00119 0.00000 -0.00522 -0.00595 2.01376 A11 1.76614 0.00182 0.00000 0.00498 0.00897 1.77512 A12 1.54180 -0.00038 0.00000 -0.06990 -0.06784 1.47397 A13 2.08254 0.00103 0.00000 0.04867 0.04583 2.12837 A14 2.12890 -0.00053 0.00000 -0.06616 -0.06822 2.06068 A15 1.70007 -0.00072 0.00000 0.03737 0.03276 1.73283 A16 1.99836 -0.00016 0.00000 0.02973 0.03366 2.03203 A17 1.74327 0.00245 0.00000 0.08485 0.08249 1.82576 A18 1.62775 -0.00256 0.00000 -0.15731 -0.15935 1.46840 A19 1.61077 -0.00047 0.00000 0.02177 0.02496 1.63573 A20 1.57709 -0.00146 0.00000 -0.04449 -0.04253 1.53456 A21 1.89850 0.00238 0.00000 0.00091 -0.00460 1.89390 A22 2.01284 0.00011 0.00000 -0.00828 -0.00836 2.00448 A23 2.10091 -0.00150 0.00000 -0.01638 -0.01695 2.08396 A24 2.08431 0.00115 0.00000 0.03314 0.03416 2.11848 A25 1.90550 0.00281 0.00000 0.05648 0.04700 1.95250 A26 1.59179 -0.00167 0.00000 -0.10465 -0.10119 1.49060 A27 1.59134 -0.00155 0.00000 -0.02178 -0.01845 1.57289 A28 2.10761 -0.00111 0.00000 0.01198 0.01340 2.12102 A29 2.07069 0.00148 0.00000 0.03120 0.03113 2.10181 A30 2.01918 -0.00028 0.00000 -0.01605 -0.01922 1.99997 D1 -0.01070 -0.00022 0.00000 -0.02636 -0.02661 -0.03731 D2 -2.98171 0.00071 0.00000 -0.05571 -0.05440 -3.03611 D3 2.95284 -0.00135 0.00000 -0.00826 -0.00915 2.94369 D4 -0.01818 -0.00042 0.00000 -0.03761 -0.03693 -0.05511 D5 0.01553 -0.00051 0.00000 -0.01013 -0.01117 0.00436 D6 -2.70172 -0.00141 0.00000 -0.05161 -0.05082 -2.75253 D7 1.86129 0.00224 0.00000 0.12779 0.12879 1.99007 D8 -2.94525 0.00053 0.00000 -0.02944 -0.02966 -2.97491 D9 0.62069 -0.00038 0.00000 -0.07091 -0.06931 0.55138 D10 -1.09949 0.00328 0.00000 0.10849 0.11029 -0.98920 D11 2.95870 -0.00108 0.00000 -0.06740 -0.07009 2.88861 D12 -0.56758 -0.00133 0.00000 -0.07810 -0.07812 -0.64569 D13 1.06465 -0.00259 0.00000 -0.11943 -0.12273 0.94192 D14 -0.00981 -0.00015 0.00000 -0.09770 -0.09868 -0.10848 D15 2.74710 -0.00041 0.00000 -0.10839 -0.10670 2.64040 D16 -1.90385 -0.00167 0.00000 -0.14973 -0.15132 -2.05517 D17 -0.82562 0.00150 0.00000 0.24429 0.24503 -0.58058 D18 1.32619 0.00028 0.00000 0.22666 0.22614 1.55234 D19 -2.93712 -0.00011 0.00000 0.20643 0.20753 -2.72959 D20 -2.97197 0.00058 0.00000 0.21585 0.21593 -2.75605 D21 -0.82016 -0.00064 0.00000 0.19822 0.19703 -0.62313 D22 1.19971 -0.00103 0.00000 0.17799 0.17843 1.37813 D23 1.28832 0.00175 0.00000 0.23525 0.23495 1.52327 D24 -2.84305 0.00054 0.00000 0.21762 0.21606 -2.62699 D25 -0.82318 0.00015 0.00000 0.19739 0.19745 -0.62573 D26 -1.09264 -0.00098 0.00000 0.03781 0.03559 -1.05705 D27 -3.10615 -0.00102 0.00000 0.04764 0.04593 -3.06022 D28 1.05821 -0.00218 0.00000 0.02962 0.02667 1.08488 D29 1.02958 0.00053 0.00000 0.12148 0.12351 1.15309 D30 -0.98392 0.00050 0.00000 0.13131 0.13384 -0.85008 D31 -3.10275 -0.00067 0.00000 0.11329 0.11458 -2.98816 D32 3.04655 0.00015 0.00000 0.12974 0.12799 -3.10864 D33 1.03305 0.00012 0.00000 0.13957 0.13832 1.17137 D34 -1.08577 -0.00104 0.00000 0.12154 0.11906 -0.96671 D35 -0.13386 0.00016 0.00000 -0.16387 -0.16564 -0.29951 D36 -1.93966 0.00088 0.00000 -0.07657 -0.07611 -2.01577 D37 1.65335 0.00074 0.00000 -0.14001 -0.14140 1.51195 D38 1.68772 0.00046 0.00000 -0.14395 -0.14591 1.54181 D39 -0.11807 0.00117 0.00000 -0.05666 -0.05638 -0.17445 D40 -2.80825 0.00104 0.00000 -0.12010 -0.12167 -2.92992 D41 -1.90537 -0.00009 0.00000 -0.12470 -0.12509 -2.03046 D42 2.57202 0.00062 0.00000 -0.03741 -0.03556 2.53646 D43 -0.11816 0.00049 0.00000 -0.10085 -0.10085 -0.21900 Item Value Threshold Converged? Maximum Force 0.007597 0.000450 NO RMS Force 0.001638 0.000300 NO Maximum Displacement 0.387781 0.001800 NO RMS Displacement 0.113078 0.001200 NO Predicted change in Energy=-2.205174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728271 -0.930106 -0.235178 2 1 0 1.283162 -1.661875 -0.844344 3 6 0 -0.671114 -0.943444 -0.309602 4 1 0 -1.138920 -1.662900 -1.002312 5 6 0 -1.468503 0.000311 0.310845 6 1 0 -2.528027 0.091488 0.034566 7 1 0 -1.202073 0.405915 1.298026 8 6 0 1.430534 0.070444 0.416203 9 1 0 2.522870 0.157994 0.340029 10 1 0 0.960661 0.549214 1.287928 11 6 0 0.682148 1.758248 -0.639819 12 1 0 1.058311 1.405955 -1.613432 13 1 0 1.388711 2.378986 -0.068141 14 6 0 -0.667282 1.838331 -0.430306 15 1 0 -1.384040 1.716849 -1.252802 16 1 0 -1.063759 2.367726 0.447327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102031 0.000000 3 C 1.401427 2.149718 0.000000 4 H 2.147530 2.427228 1.102863 0.000000 5 C 2.447373 3.415990 1.382555 2.144593 0.000000 6 H 3.423433 4.286248 2.153522 2.466295 1.098742 7 H 2.803908 3.878389 2.164984 3.094437 1.100012 8 C 1.385125 2.147470 2.443704 3.408631 2.901799 9 H 2.176100 2.500308 3.440454 4.304212 3.994593 10 H 2.135942 3.088609 2.728154 3.814039 2.675224 11 C 2.719027 3.478547 3.039655 3.892550 2.935882 12 H 2.732342 3.170747 3.195396 3.823501 3.473250 13 H 3.378486 4.116089 3.916596 4.857822 3.737031 14 C 3.106427 4.028287 2.784395 3.578862 2.137657 15 H 3.536070 4.323954 2.911193 3.397871 2.323495 16 H 3.814824 4.838816 3.419204 4.284046 2.405639 6 7 8 9 10 6 H 0.000000 7 H 1.858319 0.000000 8 C 3.976971 2.796565 0.000000 9 H 5.060562 3.854144 1.098483 0.000000 10 H 3.735154 2.167500 1.099957 1.868706 0.000000 11 C 3.679416 3.022306 2.126957 2.628530 2.292497 12 H 4.159992 3.819163 2.457958 2.741961 3.026786 13 H 4.536963 3.531513 2.359174 2.526998 2.317372 14 C 2.594212 2.307585 2.871033 3.687006 2.695246 15 H 2.368083 2.873740 3.663066 4.497898 3.649151 16 H 2.737829 2.142783 3.391161 4.214064 2.848135 11 12 13 14 15 11 C 0.000000 12 H 1.101604 0.000000 13 H 1.100619 1.855769 0.000000 14 C 1.367943 2.136447 2.156520 0.000000 15 H 2.155596 2.488330 3.087069 1.097725 0.000000 16 H 2.145121 3.110453 2.506082 1.098951 1.848421 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 1.275819 0.722843 -0.216012 2 1 0 1.946282 1.274431 -0.894764 3 6 0 1.279014 -0.676761 -0.287398 4 1 0 1.927032 -1.148054 -1.045198 5 6 0 0.398158 -1.470324 0.423803 6 1 0 0.278476 -2.530357 0.160668 7 1 0 0.090625 -1.200358 1.444865 8 6 0 0.344508 1.429135 0.527213 9 1 0 0.252233 2.521467 0.456769 10 1 0 -0.048540 0.962669 1.442542 11 6 0 -1.439176 0.681886 -0.358245 12 1 0 -1.182071 1.054667 -1.362467 13 1 0 -2.000173 1.391388 0.268853 14 6 0 -1.501358 -0.666799 -0.138123 15 1 0 -1.461584 -1.385999 -0.966476 16 1 0 -1.944071 -1.059737 0.787781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3537293 3.8251581 2.3950785 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 141.9160616918 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.000420 0.008762 0.011225 Ang= -1.63 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) = 0.114925741378 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0054 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 0.007162829 0.005388487 0.002156890 2 1 -0.000276120 0.000209861 -0.001243905 3 6 -0.003886867 0.004127602 0.003238344 4 1 0.000450462 0.000996991 -0.001534590 5 6 0.006874034 -0.010374620 0.001528077 6 1 0.000031258 -0.000779763 0.001086433 7 1 0.000004276 -0.000663597 0.000948600 8 6 -0.012321867 -0.011355978 0.001068555 9 1 -0.002463848 -0.000218660 -0.001418614 10 1 0.003552616 0.001039742 0.004311408 11 6 0.008401731 0.004068603 -0.008555410 12 1 0.000786236 0.000866517 0.000493934 13 1 -0.000439005 -0.001400906 0.001700402 14 6 -0.008526511 0.005178578 -0.001119467 15 1 0.000265202 -0.000811339 -0.002538784 16 1 0.000385574 0.003728482 -0.000121873 ------------------------------------------------------------------- Cartesian Forces: Max 0.012321867 RMS 0.004341067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009799495 RMS 0.002412397 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11982 -0.00137 0.00656 0.00935 0.01290 Eigenvalues --- 0.01468 0.01583 0.01917 0.02142 0.02292 Eigenvalues --- 0.02864 0.03063 0.03269 0.03528 0.04145 Eigenvalues --- 0.04486 0.04761 0.04858 0.04999 0.06199 Eigenvalues --- 0.06288 0.06372 0.06638 0.08586 0.10461 Eigenvalues --- 0.10827 0.11086 0.14045 0.30312 0.30407 Eigenvalues --- 0.30455 0.30506 0.31229 0.32010 0.32145 Eigenvalues --- 0.33487 0.35725 0.35925 0.39939 0.41290 Eigenvalues --- 0.42052 0.78909 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D6 D40 1 -0.62217 -0.59561 0.22208 0.14291 0.14079 D9 D42 D15 R5 D12 1 0.13308 -0.12995 -0.12784 0.12296 -0.11902 RFO step: Lambda0=4.885613984D-04 Lambda=-4.62349047D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08894983 RMS(Int)= 0.00429085 Iteration 2 RMS(Cart)= 0.00539708 RMS(Int)= 0.00131127 Iteration 3 RMS(Cart)= 0.00000847 RMS(Int)= 0.00131125 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00131125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08254 0.00041 0.00000 -0.00012 -0.00012 2.08242 R2 2.64831 -0.00276 0.00000 -0.00635 -0.00541 2.64290 R3 2.61751 -0.00980 0.00000 -0.00756 -0.00676 2.61075 R4 2.08411 0.00012 0.00000 -0.00117 -0.00117 2.08294 R5 2.61265 -0.00743 0.00000 -0.00203 -0.00183 2.61082 R6 2.07632 -0.00037 0.00000 0.00026 0.00026 2.07658 R7 2.07872 0.00061 0.00000 0.00114 0.00114 2.07986 R8 4.03959 0.00795 0.00000 -0.01619 -0.01702 4.02256 R9 2.07583 -0.00237 0.00000 0.00053 0.00053 2.07637 R10 2.07862 0.00235 0.00000 0.00169 0.00169 2.08030 R11 4.01937 0.00517 0.00000 -0.01656 -0.01639 4.00298 R12 2.08173 -0.00045 0.00000 -0.00270 -0.00270 2.07903 R13 2.07987 -0.00019 0.00000 -0.00075 -0.00075 2.07912 R14 2.58504 0.00736 0.00000 0.02516 0.02423 2.60927 R15 2.07440 0.00182 0.00000 0.00260 0.00260 2.07700 R16 2.07672 0.00156 0.00000 0.00195 0.00195 2.07867 A1 2.05681 -0.00013 0.00000 0.00564 0.00616 2.06298 A2 2.07638 0.00074 0.00000 0.00812 0.00878 2.08517 A3 2.13899 -0.00052 0.00000 -0.01547 -0.01680 2.12220 A4 2.05231 -0.00017 0.00000 0.00757 0.00836 2.06067 A5 2.14788 0.00007 0.00000 -0.01839 -0.02037 2.12751 A6 2.07435 0.00016 0.00000 0.00809 0.00892 2.08327 A7 2.09436 -0.00067 0.00000 -0.00172 -0.00096 2.09339 A8 2.11151 0.00033 0.00000 0.00256 0.00264 2.11414 A9 1.78766 0.00084 0.00000 -0.02828 -0.03258 1.75508 A10 2.01376 -0.00019 0.00000 -0.00656 -0.00702 2.00674 A11 1.77512 -0.00154 0.00000 -0.00202 -0.00004 1.77508 A12 1.47397 0.00223 0.00000 0.04895 0.05001 1.52398 A13 2.12837 -0.00202 0.00000 -0.02551 -0.02543 2.10294 A14 2.06068 0.00314 0.00000 0.04426 0.04320 2.10389 A15 1.73283 0.00066 0.00000 -0.00052 -0.00236 1.73048 A16 2.03203 -0.00142 0.00000 -0.02506 -0.02426 2.00777 A17 1.82576 -0.00277 0.00000 -0.03923 -0.03897 1.78679 A18 1.46840 0.00371 0.00000 0.06895 0.06793 1.53633 A19 1.63573 0.00013 0.00000 -0.03066 -0.02839 1.60735 A20 1.53456 0.00081 0.00000 0.02104 0.02329 1.55785 A21 1.89390 -0.00203 0.00000 0.02278 0.01769 1.91159 A22 2.00448 -0.00015 0.00000 0.00593 0.00585 2.01033 A23 2.08396 0.00121 0.00000 0.00532 0.00547 2.08942 A24 2.11848 -0.00060 0.00000 -0.01699 -0.01665 2.10183 A25 1.95250 -0.00469 0.00000 -0.01416 -0.02048 1.93203 A26 1.49060 0.00277 0.00000 0.05846 0.06122 1.55182 A27 1.57289 0.00313 0.00000 0.00411 0.00672 1.57961 A28 2.12102 -0.00037 0.00000 -0.01849 -0.01865 2.10236 A29 2.10181 -0.00068 0.00000 -0.00924 -0.00870 2.09311 A30 1.99997 0.00083 0.00000 0.01196 0.01099 2.01095 D1 -0.03731 0.00017 0.00000 0.02119 0.02122 -0.01609 D2 -3.03611 -0.00033 0.00000 0.04285 0.04360 -2.99251 D3 2.94369 0.00089 0.00000 0.00962 0.00929 2.95298 D4 -0.05511 0.00040 0.00000 0.03128 0.03168 -0.02344 D5 0.00436 0.00018 0.00000 0.00655 0.00643 0.01079 D6 -2.75253 0.00132 0.00000 0.03011 0.03036 -2.72217 D7 1.99007 -0.00373 0.00000 -0.05494 -0.05439 1.93569 D8 -2.97491 -0.00047 0.00000 0.01849 0.01878 -2.95614 D9 0.55138 0.00067 0.00000 0.04206 0.04271 0.59408 D10 -0.98920 -0.00439 0.00000 -0.04300 -0.04204 -1.03124 D11 2.88861 0.00194 0.00000 0.04614 0.04495 2.93356 D12 -0.64569 0.00033 0.00000 0.02777 0.02788 -0.61781 D13 0.94192 0.00357 0.00000 0.06947 0.06806 1.00998 D14 -0.10848 0.00147 0.00000 0.06813 0.06771 -0.04078 D15 2.64040 -0.00015 0.00000 0.04976 0.05064 2.69104 D16 -2.05517 0.00310 0.00000 0.09146 0.09081 -1.96436 D17 -0.58058 -0.00128 0.00000 -0.19451 -0.19374 -0.77432 D18 1.55234 -0.00126 0.00000 -0.19211 -0.19161 1.36073 D19 -2.72959 -0.00079 0.00000 -0.18249 -0.18200 -2.91159 D20 -2.75605 -0.00025 0.00000 -0.18035 -0.17999 -2.93603 D21 -0.62313 -0.00022 0.00000 -0.17796 -0.17786 -0.80099 D22 1.37813 0.00025 0.00000 -0.16834 -0.16825 1.20988 D23 1.52327 -0.00048 0.00000 -0.18265 -0.18257 1.34070 D24 -2.62699 -0.00045 0.00000 -0.18026 -0.18045 -2.80744 D25 -0.62573 0.00001 0.00000 -0.17064 -0.17084 -0.79657 D26 -1.05705 0.00194 0.00000 -0.09069 -0.09127 -1.14833 D27 -3.06022 0.00205 0.00000 -0.09809 -0.09827 3.12470 D28 1.08488 0.00273 0.00000 -0.09169 -0.09286 0.99202 D29 1.15309 -0.00109 0.00000 -0.13475 -0.13444 1.01865 D30 -0.85008 -0.00099 0.00000 -0.14216 -0.14143 -0.99151 D31 -2.98816 -0.00031 0.00000 -0.13575 -0.13603 -3.12419 D32 -3.10864 -0.00170 0.00000 -0.14459 -0.14508 3.02946 D33 1.17137 -0.00160 0.00000 -0.15199 -0.15207 1.01930 D34 -0.96671 -0.00091 0.00000 -0.14559 -0.14667 -1.11338 D35 -0.29951 0.00079 0.00000 0.17201 0.17166 -0.12785 D36 -2.01577 0.00063 0.00000 0.11634 0.11716 -1.89861 D37 1.51195 0.00113 0.00000 0.16220 0.16138 1.67333 D38 1.54181 0.00018 0.00000 0.15170 0.15076 1.69257 D39 -0.17445 0.00003 0.00000 0.09603 0.09627 -0.07818 D40 -2.92992 0.00052 0.00000 0.14189 0.14049 -2.78943 D41 -2.03046 0.00139 0.00000 0.13784 0.13826 -1.89220 D42 2.53646 0.00124 0.00000 0.08217 0.08377 2.62023 D43 -0.21900 0.00174 0.00000 0.12803 0.12799 -0.09102 Item Value Threshold Converged? Maximum Force 0.009799 0.000450 NO RMS Force 0.002412 0.000300 NO Maximum Displacement 0.319861 0.001800 NO RMS Displacement 0.089598 0.001200 NO Predicted change in Energy=-2.963981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709498 -0.923775 -0.267487 2 1 0 1.248466 -1.614683 -0.935687 3 6 0 -0.688720 -0.931158 -0.297742 4 1 0 -1.188637 -1.617541 -1.000526 5 6 0 -1.438454 0.015417 0.373582 6 1 0 -2.515705 0.103378 0.175266 7 1 0 -1.110167 0.417721 1.344012 8 6 0 1.413536 0.049477 0.415002 9 1 0 2.500798 0.143754 0.287495 10 1 0 1.014878 0.478281 1.347239 11 6 0 0.687469 1.762708 -0.597323 12 1 0 1.163881 1.456908 -1.540668 13 1 0 1.306984 2.394186 0.056840 14 6 0 -0.689800 1.802642 -0.507608 15 1 0 -1.311708 1.602528 -1.391469 16 1 0 -1.171369 2.403290 0.278064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101967 0.000000 3 C 1.398565 2.151016 0.000000 4 H 2.149784 2.437966 1.102244 0.000000 5 C 2.430380 3.404548 1.381586 2.148751 0.000000 6 H 3.413650 4.284265 2.152179 2.470862 1.098880 7 H 2.776278 3.858865 2.166206 3.105689 1.100616 8 C 1.381550 2.149660 2.426753 3.399113 2.852493 9 H 2.157865 2.481252 3.416279 4.286384 3.942282 10 H 2.160176 3.105932 2.755854 3.841868 2.679755 11 C 2.706745 3.440345 3.039828 3.886956 2.918086 12 H 2.737720 3.131745 3.268005 3.908751 3.537569 13 H 3.386893 4.130323 3.894416 4.841497 3.646408 14 C 3.073930 3.951991 2.741843 3.491340 2.128649 15 H 3.425028 4.136746 2.829119 3.246048 2.377054 16 H 3.860654 4.844884 3.418047 4.219262 2.404661 6 7 8 9 10 6 H 0.000000 7 H 1.854809 0.000000 8 C 3.936916 2.714357 0.000000 9 H 5.017921 3.772314 1.098766 0.000000 10 H 3.738862 2.125910 1.100849 1.855512 0.000000 11 C 3.689253 2.968040 2.118286 2.586905 2.353353 12 H 4.279699 3.817405 2.422361 2.617995 3.052855 13 H 4.458114 3.377254 2.374298 2.557897 2.328336 14 C 2.586067 2.350151 2.889432 3.682936 2.846106 15 H 2.480266 2.987849 3.619703 4.413858 3.765296 16 H 2.665971 2.254435 3.498703 4.311659 3.102978 11 12 13 14 15 11 C 0.000000 12 H 1.100173 0.000000 13 H 1.100224 1.857687 0.000000 14 C 1.380766 2.150088 2.157701 0.000000 15 H 2.157088 2.484352 3.095459 1.099101 0.000000 16 H 2.152192 3.107543 2.488224 1.099986 1.856948 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 1.261606 0.708881 -0.260042 2 1 0 1.877302 1.246978 -0.998759 3 6 0 1.262299 -0.689316 -0.292074 4 1 0 1.867245 -1.190052 -1.065538 5 6 0 0.392275 -1.437593 0.477290 6 1 0 0.280740 -2.514423 0.288789 7 1 0 0.098334 -1.109430 1.485885 8 6 0 0.369774 1.414421 0.524514 9 1 0 0.264848 2.502035 0.408877 10 1 0 0.043598 1.015744 1.497414 11 6 0 -1.444846 0.693400 -0.296716 12 1 0 -1.241966 1.170127 -1.267259 13 1 0 -2.000194 1.313660 0.422561 14 6 0 -1.478135 -0.683870 -0.204338 15 1 0 -1.376515 -1.305280 -1.105197 16 1 0 -1.991230 -1.164903 0.641421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3653272 3.8461623 2.4321896 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 142.0718920423 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000242 -0.004227 0.000948 Ang= 0.50 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) = 0.112046928648 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 0.000860626 0.000703630 0.000045367 2 1 -0.000076507 0.000162407 -0.000443103 3 6 -0.001092662 0.000771845 0.000728860 4 1 0.000088554 0.000269693 -0.000460459 5 6 0.002328429 -0.002406953 0.000785888 6 1 0.000116759 -0.000000515 0.000324682 7 1 0.000068555 -0.000158688 0.000214462 8 6 -0.002562456 -0.002022724 0.001172690 9 1 -0.000518954 -0.000065433 -0.000412326 10 1 0.000662455 0.000292091 0.000683672 11 6 0.000060241 0.001100399 -0.001773431 12 1 0.000239309 0.000386291 0.000176903 13 1 -0.000255497 -0.000450969 0.000606764 14 6 -0.000120668 0.001085065 -0.000836031 15 1 0.000244342 -0.000494680 -0.000438162 16 1 -0.000042527 0.000828541 -0.000375777 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562456 RMS 0.000890065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001971263 RMS 0.000543455 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11915 0.00081 0.00682 0.00779 0.01264 Eigenvalues --- 0.01461 0.01587 0.01915 0.02139 0.02290 Eigenvalues --- 0.02880 0.03138 0.03309 0.03550 0.04196 Eigenvalues --- 0.04500 0.04785 0.04948 0.05206 0.06226 Eigenvalues --- 0.06291 0.06488 0.06690 0.08676 0.10515 Eigenvalues --- 0.10793 0.11359 0.14026 0.30312 0.30411 Eigenvalues --- 0.30459 0.30528 0.31243 0.32024 0.32151 Eigenvalues --- 0.33495 0.35767 0.35919 0.40032 0.41413 Eigenvalues --- 0.41987 0.79278 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D6 D42 1 -0.62764 -0.58978 0.22222 0.14674 -0.14083 D9 D40 D15 R5 R3 1 0.13694 0.13225 -0.11906 0.11834 0.11190 RFO step: Lambda0=3.611287697D-05 Lambda=-8.23493177D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06619115 RMS(Int)= 0.00223270 Iteration 2 RMS(Cart)= 0.00285357 RMS(Int)= 0.00079265 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00079265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08242 0.00013 0.00000 -0.00115 -0.00115 2.08127 R2 2.64290 -0.00118 0.00000 -0.00427 -0.00389 2.63901 R3 2.61075 -0.00147 0.00000 0.00837 0.00855 2.61930 R4 2.08294 0.00009 0.00000 -0.00148 -0.00148 2.08146 R5 2.61082 -0.00197 0.00000 0.00391 0.00411 2.61493 R6 2.07658 -0.00017 0.00000 -0.00037 -0.00037 2.07622 R7 2.07986 0.00015 0.00000 0.00080 0.00080 2.08066 R8 4.02256 0.00181 0.00000 -0.03380 -0.03431 3.98826 R9 2.07637 -0.00047 0.00000 -0.00132 -0.00132 2.07505 R10 2.08030 0.00045 0.00000 -0.00083 -0.00083 2.07947 R11 4.00298 0.00112 0.00000 -0.00540 -0.00514 3.99784 R12 2.07903 -0.00016 0.00000 -0.00044 -0.00044 2.07859 R13 2.07912 -0.00004 0.00000 0.00088 0.00088 2.08000 R14 2.60927 -0.00043 0.00000 -0.00386 -0.00423 2.60504 R15 2.07700 0.00030 0.00000 0.00125 0.00125 2.07825 R16 2.07867 0.00020 0.00000 0.00073 0.00073 2.07940 A1 2.06298 0.00015 0.00000 0.00896 0.00923 2.07221 A2 2.08517 0.00033 0.00000 0.00442 0.00475 2.08992 A3 2.12220 -0.00046 0.00000 -0.01409 -0.01479 2.10741 A4 2.06067 0.00016 0.00000 0.01125 0.01143 2.07209 A5 2.12751 -0.00038 0.00000 -0.02184 -0.02256 2.10495 A6 2.08327 0.00022 0.00000 0.00853 0.00887 2.09214 A7 2.09339 -0.00034 0.00000 0.00099 0.00109 2.09448 A8 2.11414 0.00033 0.00000 0.00193 0.00229 2.11643 A9 1.75508 0.00024 0.00000 -0.02378 -0.02621 1.72887 A10 2.00674 -0.00008 0.00000 -0.00536 -0.00555 2.00120 A11 1.77508 -0.00052 0.00000 -0.00502 -0.00351 1.77157 A12 1.52398 0.00056 0.00000 0.03731 0.03755 1.56153 A13 2.10294 -0.00048 0.00000 -0.00324 -0.00295 2.09999 A14 2.10389 0.00067 0.00000 -0.00137 -0.00154 2.10235 A15 1.73048 0.00013 0.00000 -0.00070 -0.00162 1.72886 A16 2.00777 -0.00019 0.00000 0.00546 0.00543 2.01320 A17 1.78679 -0.00074 0.00000 -0.00588 -0.00513 1.78166 A18 1.53633 0.00073 0.00000 0.00507 0.00498 1.54130 A19 1.60735 0.00009 0.00000 -0.01949 -0.01794 1.58941 A20 1.55785 0.00014 0.00000 0.02395 0.02507 1.58292 A21 1.91159 -0.00051 0.00000 0.00478 0.00164 1.91323 A22 2.01033 -0.00001 0.00000 0.00056 0.00053 2.01086 A23 2.08942 0.00042 0.00000 0.00426 0.00432 2.09374 A24 2.10183 -0.00029 0.00000 -0.00874 -0.00851 2.09332 A25 1.93203 -0.00093 0.00000 -0.00888 -0.01276 1.91927 A26 1.55182 0.00044 0.00000 0.04282 0.04424 1.59606 A27 1.57961 0.00069 0.00000 -0.01869 -0.01689 1.56272 A28 2.10236 0.00015 0.00000 -0.00510 -0.00482 2.09755 A29 2.09311 -0.00032 0.00000 0.00329 0.00328 2.09639 A30 2.01095 0.00013 0.00000 -0.00440 -0.00442 2.00653 D1 -0.01609 0.00002 0.00000 0.01588 0.01573 -0.00036 D2 -2.99251 -0.00003 0.00000 0.02929 0.02978 -2.96272 D3 2.95298 0.00020 0.00000 0.01168 0.01102 2.96400 D4 -0.02344 0.00014 0.00000 0.02509 0.02508 0.00164 D5 0.01079 0.00003 0.00000 -0.01948 -0.01943 -0.00863 D6 -2.72217 0.00009 0.00000 -0.02313 -0.02335 -2.74552 D7 1.93569 -0.00097 0.00000 -0.02841 -0.02794 1.90775 D8 -2.95614 -0.00012 0.00000 -0.01563 -0.01508 -2.97122 D9 0.59408 -0.00006 0.00000 -0.01928 -0.01900 0.57508 D10 -1.03124 -0.00113 0.00000 -0.02456 -0.02359 -1.05483 D11 2.93356 0.00034 0.00000 0.02463 0.02363 2.95719 D12 -0.61781 0.00006 0.00000 0.01646 0.01623 -0.60158 D13 1.00998 0.00095 0.00000 0.04661 0.04514 1.05512 D14 -0.04078 0.00029 0.00000 0.03801 0.03766 -0.00312 D15 2.69104 0.00001 0.00000 0.02984 0.03026 2.72130 D16 -1.96436 0.00090 0.00000 0.05999 0.05917 -1.90519 D17 -0.77432 -0.00080 0.00000 -0.15117 -0.15100 -0.92532 D18 1.36073 -0.00064 0.00000 -0.14003 -0.13978 1.22094 D19 -2.91159 -0.00052 0.00000 -0.14408 -0.14419 -3.05577 D20 -2.93603 -0.00033 0.00000 -0.14150 -0.14150 -3.07754 D21 -0.80099 -0.00017 0.00000 -0.13036 -0.13028 -0.93127 D22 1.20988 -0.00005 0.00000 -0.13442 -0.13469 1.07520 D23 1.34070 -0.00034 0.00000 -0.14351 -0.14361 1.19709 D24 -2.80744 -0.00019 0.00000 -0.13237 -0.13240 -2.93984 D25 -0.79657 -0.00007 0.00000 -0.13642 -0.13680 -0.93337 D26 -1.14833 0.00040 0.00000 -0.07573 -0.07609 -1.22441 D27 3.12470 0.00041 0.00000 -0.07706 -0.07715 3.04754 D28 0.99202 0.00077 0.00000 -0.07844 -0.07882 0.91320 D29 1.01865 -0.00033 0.00000 -0.08151 -0.08161 0.93704 D30 -0.99151 -0.00032 0.00000 -0.08283 -0.08268 -1.07419 D31 -3.12419 0.00004 0.00000 -0.08422 -0.08435 3.07465 D32 3.02946 -0.00041 0.00000 -0.07515 -0.07527 2.95419 D33 1.01930 -0.00040 0.00000 -0.07647 -0.07633 0.94297 D34 -1.11338 -0.00004 0.00000 -0.07786 -0.07800 -1.19138 D35 -0.12785 0.00012 0.00000 0.13423 0.13374 0.00589 D36 -1.89861 0.00011 0.00000 0.08864 0.08889 -1.80972 D37 1.67333 0.00019 0.00000 0.10623 0.10551 1.77884 D38 1.69257 0.00010 0.00000 0.11510 0.11445 1.80702 D39 -0.07818 0.00010 0.00000 0.06951 0.06960 -0.00858 D40 -2.78943 0.00018 0.00000 0.08710 0.08622 -2.70321 D41 -1.89220 0.00042 0.00000 0.10517 0.10532 -1.78688 D42 2.62023 0.00042 0.00000 0.05958 0.06047 2.68070 D43 -0.09102 0.00050 0.00000 0.07717 0.07709 -0.01393 Item Value Threshold Converged? Maximum Force 0.001971 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.230989 0.001800 NO RMS Displacement 0.066632 0.001200 NO Predicted change in Energy=-5.325086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693514 -0.922281 -0.297971 2 1 0 1.219844 -1.584552 -1.003212 3 6 0 -0.702977 -0.922210 -0.291980 4 1 0 -1.235346 -1.584277 -0.993029 5 6 0 -1.404379 0.035710 0.418809 6 1 0 -2.489716 0.136793 0.281199 7 1 0 -1.023322 0.432416 1.372596 8 6 0 1.405196 0.034607 0.408480 9 1 0 2.490876 0.129364 0.274047 10 1 0 1.010293 0.439303 1.352500 11 6 0 0.685467 1.770144 -0.563894 12 1 0 1.234490 1.509173 -1.480592 13 1 0 1.233088 2.410367 0.144444 14 6 0 -0.693045 1.763980 -0.561640 15 1 0 -1.246276 1.506553 -1.476597 16 1 0 -1.246757 2.388045 0.155830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101358 0.000000 3 C 1.396504 2.154480 0.000000 4 H 2.154494 2.455210 1.101463 0.000000 5 C 2.415094 3.396165 1.383762 2.155509 0.000000 6 H 3.404413 4.286440 2.154637 2.481771 1.098686 7 H 2.752004 3.839846 2.169895 3.115797 1.101040 8 C 1.386073 2.156131 2.418788 3.399629 2.809594 9 H 2.159554 2.486850 3.409823 4.292642 3.899069 10 H 2.162941 3.112760 2.737393 3.826130 2.620172 11 C 2.705537 3.425280 3.041460 3.889192 2.888152 12 H 2.757393 3.130374 3.328393 3.988388 3.569657 13 H 3.404910 4.156521 3.878773 4.831583 3.559565 14 C 3.034479 3.881597 2.699709 3.419212 2.110495 15 H 3.324331 3.982558 2.756334 3.128448 2.404359 16 H 3.863786 4.817574 3.384378 4.135136 2.372231 6 7 8 9 10 6 H 0.000000 7 H 1.851716 0.000000 8 C 3.898331 2.643005 0.000000 9 H 4.980603 3.694352 1.098067 0.000000 10 H 3.672772 2.033726 1.100410 1.857754 0.000000 11 C 3.669305 2.908516 2.115564 2.579497 2.355677 12 H 4.342470 3.794444 2.402515 2.561472 3.036659 13 H 4.364300 3.242227 2.396576 2.608027 2.322527 14 C 2.566347 2.371373 2.886950 3.675282 2.884451 15 H 2.551907 3.053093 3.570777 4.350599 3.772919 16 H 2.574645 2.314071 3.554625 4.368697 3.213080 11 12 13 14 15 11 C 0.000000 12 H 1.099940 0.000000 13 H 1.100689 1.858196 0.000000 14 C 1.378528 2.150533 2.150898 0.000000 15 H 2.152705 2.480771 3.097080 1.099764 0.000000 16 H 2.152509 3.099497 2.479972 1.100371 1.855222 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 1.245867 0.709093 -0.293007 2 1 0 1.819539 1.243332 -1.066621 3 6 0 1.259091 -0.687348 -0.291922 4 1 0 1.842600 -1.211770 -1.065045 5 6 0 0.393880 -1.399436 0.519951 6 1 0 0.287724 -2.485333 0.390835 7 1 0 0.103915 -1.024452 1.513729 8 6 0 0.368423 1.410043 0.519372 9 1 0 0.249294 2.495113 0.400280 10 1 0 0.076429 1.009052 1.501639 11 6 0 -1.459184 0.676463 -0.253493 12 1 0 -1.308301 1.230152 -1.191859 13 1 0 -2.020305 1.216323 0.524460 14 6 0 -1.440349 -0.701932 -0.256763 15 1 0 -1.282831 -1.250483 -1.196847 16 1 0 -1.974433 -1.263224 0.524597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3971006 3.8700479 2.4745777 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 142.3725427014 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000813 -0.001470 -0.004934 Ang= 0.60 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) = 0.111823861948 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 0.002500783 0.001654887 0.001259586 2 1 -0.000014615 -0.000258814 0.000351887 3 6 0.000310694 0.000700681 0.000455979 4 1 0.000009869 -0.000061843 0.000269744 5 6 -0.000798963 0.000083987 -0.001371719 6 1 -0.000231324 -0.000176561 -0.000025522 7 1 -0.000488581 -0.000258541 0.000044817 8 6 -0.002939996 -0.001313373 -0.002879603 9 1 -0.000157452 0.000079260 -0.000121140 10 1 0.001778424 -0.000177717 0.001283749 11 6 0.006904766 -0.000397016 -0.000056921 12 1 0.000201930 0.000203943 -0.000023740 13 1 0.000207865 -0.000403207 0.000054083 14 6 -0.007478349 -0.000405459 0.001069115 15 1 0.000086875 -0.000277204 -0.000192293 16 1 0.000108075 0.001006979 -0.000118023 ------------------------------------------------------------------- Cartesian Forces: Max 0.007478349 RMS 0.001735855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007102817 RMS 0.000918810 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11833 0.00140 0.00763 0.00900 0.01268 Eigenvalues --- 0.01503 0.01631 0.01952 0.02159 0.02400 Eigenvalues --- 0.02895 0.03117 0.03333 0.03567 0.04229 Eigenvalues --- 0.04495 0.04786 0.04944 0.05237 0.06239 Eigenvalues --- 0.06282 0.06504 0.06753 0.08844 0.10527 Eigenvalues --- 0.10761 0.11492 0.14002 0.30313 0.30412 Eigenvalues --- 0.30459 0.30540 0.31350 0.32051 0.32145 Eigenvalues --- 0.33499 0.35782 0.35909 0.40071 0.41475 Eigenvalues --- 0.42398 0.79437 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D6 D42 1 -0.62907 -0.59058 0.22250 0.13935 -0.13905 D40 D9 D15 R3 R5 1 0.13531 0.13124 -0.11748 0.11456 0.11445 RFO step: Lambda0=3.146348966D-05 Lambda=-4.28924058D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01527809 RMS(Int)= 0.00018419 Iteration 2 RMS(Cart)= 0.00017719 RMS(Int)= 0.00003707 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08127 -0.00008 0.00000 0.00110 0.00110 2.08237 R2 2.63901 0.00138 0.00000 0.00345 0.00344 2.64245 R3 2.61930 -0.00245 0.00000 -0.01036 -0.01037 2.60892 R4 2.08146 -0.00014 0.00000 0.00078 0.00078 2.08224 R5 2.61493 0.00014 0.00000 -0.00490 -0.00489 2.61004 R6 2.07622 0.00022 0.00000 -0.00009 -0.00009 2.07612 R7 2.08066 -0.00022 0.00000 -0.00077 -0.00077 2.07989 R8 3.98826 -0.00017 0.00000 0.02073 0.02073 4.00899 R9 2.07505 -0.00013 0.00000 0.00220 0.00220 2.07725 R10 2.07947 0.00040 0.00000 0.00107 0.00107 2.08054 R11 3.99784 -0.00052 0.00000 0.00871 0.00872 4.00656 R12 2.07859 0.00007 0.00000 -0.00052 -0.00052 2.07807 R13 2.08000 -0.00010 0.00000 -0.00133 -0.00133 2.07867 R14 2.60504 0.00710 0.00000 0.00998 0.00998 2.61502 R15 2.07825 0.00018 0.00000 -0.00042 -0.00042 2.07784 R16 2.07940 0.00044 0.00000 -0.00053 -0.00053 2.07887 A1 2.07221 -0.00049 0.00000 -0.00814 -0.00813 2.06408 A2 2.08992 -0.00034 0.00000 -0.00210 -0.00208 2.08784 A3 2.10741 0.00085 0.00000 0.00950 0.00947 2.11688 A4 2.07209 -0.00048 0.00000 -0.00777 -0.00777 2.06433 A5 2.10495 0.00110 0.00000 0.01217 0.01217 2.11712 A6 2.09214 -0.00059 0.00000 -0.00458 -0.00458 2.08756 A7 2.09448 0.00055 0.00000 0.00441 0.00437 2.09885 A8 2.11643 -0.00052 0.00000 -0.00574 -0.00574 2.11069 A9 1.72887 -0.00038 0.00000 0.00292 0.00279 1.73166 A10 2.00120 -0.00012 0.00000 0.00371 0.00374 2.00493 A11 1.77157 0.00019 0.00000 0.00773 0.00776 1.77933 A12 1.56153 0.00038 0.00000 -0.01771 -0.01772 1.54381 A13 2.09999 -0.00007 0.00000 -0.00626 -0.00625 2.09374 A14 2.10235 0.00050 0.00000 0.01801 0.01792 2.12027 A15 1.72886 -0.00009 0.00000 0.00364 0.00355 1.73240 A16 2.01320 -0.00063 0.00000 -0.01469 -0.01464 1.99856 A17 1.78166 -0.00009 0.00000 -0.00979 -0.00978 1.77188 A18 1.54130 0.00077 0.00000 0.01523 0.01507 1.55637 A19 1.58941 -0.00010 0.00000 -0.00577 -0.00573 1.58368 A20 1.58292 -0.00014 0.00000 -0.00875 -0.00875 1.57417 A21 1.91323 0.00007 0.00000 0.00600 0.00594 1.91918 A22 2.01086 -0.00015 0.00000 0.00109 0.00104 2.01191 A23 2.09374 -0.00039 0.00000 -0.00091 -0.00091 2.09284 A24 2.09332 0.00060 0.00000 0.00330 0.00332 2.09664 A25 1.91927 -0.00068 0.00000 0.00055 0.00046 1.91973 A26 1.59606 0.00031 0.00000 -0.01149 -0.01152 1.58454 A27 1.56272 0.00067 0.00000 0.01187 0.01192 1.57463 A28 2.09755 -0.00068 0.00000 -0.00550 -0.00550 2.09204 A29 2.09639 0.00047 0.00000 -0.00007 -0.00011 2.09628 A30 2.00653 0.00013 0.00000 0.00572 0.00577 2.01230 D1 -0.00036 0.00013 0.00000 0.00135 0.00135 0.00099 D2 -2.96272 0.00003 0.00000 0.00296 0.00300 -2.95972 D3 2.96400 0.00020 0.00000 -0.00364 -0.00365 2.96036 D4 0.00164 0.00010 0.00000 -0.00202 -0.00200 -0.00035 D5 -0.00863 0.00016 0.00000 0.01801 0.01800 0.00937 D6 -2.74552 0.00090 0.00000 0.02976 0.02982 -2.71570 D7 1.90775 -0.00005 0.00000 0.00616 0.00614 1.91389 D8 -2.97122 0.00010 0.00000 0.02364 0.02365 -2.94757 D9 0.57508 0.00084 0.00000 0.03539 0.03547 0.61055 D10 -1.05483 -0.00010 0.00000 0.01179 0.01179 -1.04304 D11 2.95719 0.00020 0.00000 0.00011 0.00008 2.95727 D12 -0.60158 -0.00008 0.00000 0.00765 0.00763 -0.59395 D13 1.05512 0.00002 0.00000 -0.01282 -0.01286 1.04227 D14 -0.00312 0.00009 0.00000 0.00205 0.00205 -0.00107 D15 2.72130 -0.00019 0.00000 0.00958 0.00959 2.73089 D16 -1.90519 -0.00008 0.00000 -0.01088 -0.01089 -1.91608 D17 -0.92532 0.00130 0.00000 0.02314 0.02311 -0.90221 D18 1.22094 0.00052 0.00000 0.01209 0.01209 1.23303 D19 -3.05577 0.00066 0.00000 0.01807 0.01802 -3.03775 D20 -3.07754 0.00079 0.00000 0.01489 0.01486 -3.06267 D21 -0.93127 0.00000 0.00000 0.00384 0.00384 -0.92743 D22 1.07520 0.00014 0.00000 0.00982 0.00978 1.08497 D23 1.19709 0.00081 0.00000 0.01434 0.01435 1.21144 D24 -2.93984 0.00002 0.00000 0.00329 0.00333 -2.93651 D25 -0.93337 0.00017 0.00000 0.00927 0.00926 -0.92411 D26 -1.22441 0.00003 0.00000 -0.00698 -0.00695 -1.23136 D27 3.04754 0.00019 0.00000 -0.00771 -0.00772 3.03983 D28 0.91320 -0.00041 0.00000 -0.00899 -0.00897 0.90423 D29 0.93704 -0.00011 0.00000 -0.01567 -0.01564 0.92139 D30 -1.07419 0.00005 0.00000 -0.01641 -0.01641 -1.09060 D31 3.07465 -0.00055 0.00000 -0.01768 -0.01766 3.05698 D32 2.95419 -0.00059 0.00000 -0.02802 -0.02804 2.92616 D33 0.94297 -0.00044 0.00000 -0.02875 -0.02881 0.91416 D34 -1.19138 -0.00104 0.00000 -0.03003 -0.03006 -1.22144 D35 0.00589 -0.00002 0.00000 -0.00675 -0.00679 -0.00090 D36 -1.80972 0.00041 0.00000 0.01030 0.01028 -1.79944 D37 1.77884 0.00059 0.00000 0.00848 0.00845 1.78729 D38 1.80702 -0.00029 0.00000 -0.01042 -0.01044 1.79658 D39 -0.00858 0.00013 0.00000 0.00663 0.00662 -0.00196 D40 -2.70321 0.00032 0.00000 0.00481 0.00480 -2.69841 D41 -1.78688 -0.00019 0.00000 -0.00143 -0.00143 -1.78831 D42 2.68070 0.00024 0.00000 0.01563 0.01563 2.69633 D43 -0.01393 0.00043 0.00000 0.01381 0.01381 -0.00012 Item Value Threshold Converged? Maximum Force 0.007103 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.082510 0.001800 NO RMS Displacement 0.015261 0.001200 NO Predicted change in Energy=-2.013360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694510 -0.921617 -0.287496 2 1 0 1.215834 -1.589284 -0.992276 3 6 0 -0.703814 -0.922689 -0.285557 4 1 0 -1.226276 -1.591721 -0.988093 5 6 0 -1.421166 0.030511 0.410469 6 1 0 -2.506159 0.122645 0.264506 7 1 0 -1.045597 0.438835 1.361052 8 6 0 1.411733 0.032662 0.406012 9 1 0 2.495108 0.128526 0.246569 10 1 0 1.053955 0.435677 1.366074 11 6 0 0.685684 1.774389 -0.560628 12 1 0 1.232264 1.510549 -1.477637 13 1 0 1.239100 2.404596 0.151089 14 6 0 -0.698125 1.774109 -0.557879 15 1 0 -1.247422 1.511751 -1.473541 16 1 0 -1.248678 2.404195 0.156323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101941 0.000000 3 C 1.398326 2.151476 0.000000 4 H 2.151579 2.442115 1.101874 0.000000 5 C 2.422764 3.397822 1.381172 2.150719 0.000000 6 H 3.411667 4.285258 2.154934 2.479144 1.098637 7 H 2.756176 3.842588 2.163766 3.110351 1.100631 8 C 1.380583 2.150417 2.422087 3.397240 2.832903 9 H 2.151784 2.474297 3.409005 4.281627 3.920927 10 H 2.169272 3.112634 2.768176 3.853817 2.683946 11 C 2.709820 3.432444 3.046407 3.894741 2.902232 12 H 2.760625 3.137644 3.330181 3.988502 3.577170 13 H 3.398915 4.154383 3.877680 4.831807 3.574992 14 C 3.046223 3.894143 2.710518 3.434070 2.121465 15 H 3.331528 3.989444 2.762845 3.141281 2.402863 16 H 3.877367 4.831249 3.400043 4.156625 2.393474 6 7 8 9 10 6 H 0.000000 7 H 1.853546 0.000000 8 C 3.921479 2.667498 0.000000 9 H 5.001302 3.724910 1.099233 0.000000 10 H 3.739767 2.099560 1.100975 1.850556 0.000000 11 C 3.687406 2.910994 2.120178 2.575742 2.374859 12 H 4.351684 3.794124 2.400936 2.545122 3.045298 13 H 4.387155 3.247778 2.391832 2.601378 2.321014 14 C 2.583144 2.363469 2.900556 3.681279 2.926222 15 H 2.556334 3.037564 3.576525 4.344953 3.810208 16 H 2.607381 2.314142 3.572716 4.382094 3.262005 11 12 13 14 15 11 C 0.000000 12 H 1.099667 0.000000 13 H 1.099987 1.857987 0.000000 14 C 1.383812 2.154489 2.157079 0.000000 15 H 2.153900 2.479690 3.101513 1.099543 0.000000 16 H 2.156949 3.102177 2.487783 1.100091 1.858201 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 1.250897 0.703911 -0.286294 2 1 0 1.832507 1.228357 -1.061509 3 6 0 1.256711 -0.694402 -0.286717 4 1 0 1.843312 -1.213734 -1.061520 5 6 0 0.391057 -1.415834 0.511917 6 1 0 0.286456 -2.500956 0.375635 7 1 0 0.092123 -1.042809 1.503320 8 6 0 0.379241 1.417044 0.512246 9 1 0 0.262380 2.500280 0.366447 10 1 0 0.089032 1.056733 1.511296 11 6 0 -1.458642 0.686255 -0.251487 12 1 0 -1.302430 1.234843 -1.191656 13 1 0 -2.005727 1.236662 0.528078 14 6 0 -1.453570 -0.697547 -0.250992 15 1 0 -1.295129 -1.244837 -1.191399 16 1 0 -1.996679 -1.251105 0.529270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3685129 3.8608439 2.4526382 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 142.1836875430 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000449 -0.000430 0.002829 Ang= 0.33 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) = 0.111672052373 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 -0.000897838 -0.000203498 -0.000550667 2 1 0.000041892 -0.000092098 0.000064946 3 6 -0.000156467 -0.000107844 -0.000466233 4 1 -0.000039336 -0.000198950 0.000107058 5 6 0.000901125 -0.000460223 0.000629051 6 1 0.000136384 0.000068434 -0.000240548 7 1 -0.000371973 0.000119670 0.000440319 8 6 0.000999621 0.000101317 0.000951018 9 1 -0.000046163 -0.000054610 -0.000056654 10 1 -0.000429752 0.000091959 -0.000425690 11 6 -0.001843185 0.000276611 -0.000187749 12 1 0.000037701 0.000030174 0.000009891 13 1 -0.000134136 -0.000052458 0.000155631 14 6 0.001844664 0.000694234 -0.000562042 15 1 -0.000165603 -0.000082981 0.000034761 16 1 0.000123067 -0.000129735 0.000096907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844664 RMS 0.000529331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001756075 RMS 0.000263252 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 14 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11673 0.00103 0.00780 0.01003 0.01338 Eigenvalues --- 0.01491 0.01665 0.01984 0.02279 0.02477 Eigenvalues --- 0.02970 0.03108 0.03316 0.03606 0.04251 Eigenvalues --- 0.04585 0.04786 0.04950 0.05229 0.06273 Eigenvalues --- 0.06284 0.06523 0.06758 0.08959 0.10608 Eigenvalues --- 0.10759 0.11736 0.14017 0.30315 0.30427 Eigenvalues --- 0.30462 0.30549 0.31507 0.32128 0.32200 Eigenvalues --- 0.33499 0.35785 0.35919 0.40116 0.41504 Eigenvalues --- 0.43467 0.79616 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D42 D15 1 -0.62750 -0.59131 0.21645 -0.14810 -0.13359 D40 D6 D12 R3 R5 1 0.13036 0.12573 -0.12279 0.11676 0.11588 RFO step: Lambda0=5.498450574D-06 Lambda=-4.89749546D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00453731 RMS(Int)= 0.00002268 Iteration 2 RMS(Cart)= 0.00002070 RMS(Int)= 0.00001140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08237 0.00003 0.00000 -0.00019 -0.00019 2.08218 R2 2.64245 -0.00052 0.00000 -0.00109 -0.00109 2.64136 R3 2.60892 0.00068 0.00000 0.00239 0.00239 2.61131 R4 2.08224 0.00007 0.00000 -0.00003 -0.00003 2.08221 R5 2.61004 -0.00003 0.00000 0.00044 0.00044 2.61048 R6 2.07612 -0.00010 0.00000 0.00052 0.00052 2.07664 R7 2.07989 0.00030 0.00000 0.00017 0.00017 2.08006 R8 4.00899 0.00051 0.00000 -0.00636 -0.00636 4.00263 R9 2.07725 -0.00004 0.00000 -0.00065 -0.00065 2.07660 R10 2.08054 -0.00020 0.00000 -0.00052 -0.00052 2.08002 R11 4.00656 0.00038 0.00000 0.00129 0.00128 4.00784 R12 2.07807 0.00000 0.00000 -0.00017 -0.00017 2.07790 R13 2.07867 0.00000 0.00000 0.00039 0.00039 2.07907 R14 2.61502 -0.00176 0.00000 -0.00141 -0.00141 2.61362 R15 2.07784 0.00007 0.00000 0.00013 0.00013 2.07797 R16 2.07887 -0.00007 0.00000 0.00023 0.00023 2.07911 A1 2.06408 0.00015 0.00000 0.00239 0.00238 2.06646 A2 2.08784 0.00009 0.00000 0.00063 0.00062 2.08846 A3 2.11688 -0.00023 0.00000 -0.00203 -0.00203 2.11485 A4 2.06433 0.00015 0.00000 0.00235 0.00234 2.06667 A5 2.11712 -0.00038 0.00000 -0.00250 -0.00250 2.11462 A6 2.08756 0.00023 0.00000 0.00087 0.00086 2.08843 A7 2.09885 -0.00030 0.00000 -0.00582 -0.00583 2.09302 A8 2.11069 0.00037 0.00000 0.00884 0.00880 2.11949 A9 1.73166 0.00026 0.00000 0.00362 0.00360 1.73527 A10 2.00493 -0.00009 0.00000 -0.00393 -0.00389 2.00104 A11 1.77933 -0.00020 0.00000 -0.00965 -0.00966 1.76966 A12 1.54381 0.00003 0.00000 0.00933 0.00928 1.55308 A13 2.09374 -0.00001 0.00000 0.00048 0.00048 2.09422 A14 2.12027 -0.00012 0.00000 -0.00354 -0.00355 2.11672 A15 1.73240 0.00015 0.00000 0.00123 0.00122 1.73363 A16 1.99856 0.00020 0.00000 0.00412 0.00412 2.00269 A17 1.77188 0.00001 0.00000 0.00245 0.00245 1.77433 A18 1.55637 -0.00033 0.00000 -0.00666 -0.00666 1.54971 A19 1.58368 -0.00002 0.00000 0.00126 0.00125 1.58493 A20 1.57417 -0.00002 0.00000 -0.00257 -0.00257 1.57160 A21 1.91918 0.00003 0.00000 0.00087 0.00087 1.92004 A22 2.01191 0.00005 0.00000 0.00002 0.00002 2.01193 A23 2.09284 0.00014 0.00000 0.00289 0.00288 2.09572 A24 2.09664 -0.00018 0.00000 -0.00275 -0.00275 2.09388 A25 1.91973 -0.00005 0.00000 -0.00262 -0.00262 1.91711 A26 1.58454 -0.00004 0.00000 0.00072 0.00072 1.58527 A27 1.57463 -0.00004 0.00000 0.00168 0.00167 1.57630 A28 2.09204 0.00021 0.00000 0.00231 0.00231 2.09435 A29 2.09628 -0.00015 0.00000 -0.00303 -0.00303 2.09325 A30 2.01230 0.00000 0.00000 0.00097 0.00096 2.01326 D1 0.00099 -0.00007 0.00000 -0.00138 -0.00138 -0.00039 D2 -2.95972 -0.00015 0.00000 -0.00601 -0.00602 -2.96574 D3 2.96036 0.00001 0.00000 0.00495 0.00495 2.96531 D4 -0.00035 -0.00007 0.00000 0.00031 0.00030 -0.00005 D5 0.00937 0.00003 0.00000 0.00414 0.00414 0.01351 D6 -2.71570 -0.00019 0.00000 0.00019 0.00019 -2.71551 D7 1.91389 0.00013 0.00000 0.00812 0.00811 1.92200 D8 -2.94757 -0.00005 0.00000 -0.00244 -0.00244 -2.95001 D9 0.61055 -0.00027 0.00000 -0.00639 -0.00639 0.60416 D10 -1.04304 0.00005 0.00000 0.00154 0.00153 -1.04151 D11 2.95727 -0.00010 0.00000 -0.00914 -0.00913 2.94814 D12 -0.59395 -0.00018 0.00000 -0.01266 -0.01268 -0.60663 D13 1.04227 0.00008 0.00000 0.00238 0.00240 1.04467 D14 -0.00107 -0.00018 0.00000 -0.01399 -0.01398 -0.01505 D15 2.73089 -0.00026 0.00000 -0.01750 -0.01753 2.71336 D16 -1.91608 0.00001 0.00000 -0.00246 -0.00245 -1.91853 D17 -0.90221 -0.00040 0.00000 -0.00434 -0.00436 -0.90657 D18 1.23303 -0.00020 0.00000 -0.00215 -0.00216 1.23087 D19 -3.03775 -0.00020 0.00000 -0.00115 -0.00116 -3.03891 D20 -3.06267 -0.00010 0.00000 0.00386 0.00384 -3.05883 D21 -0.92743 0.00009 0.00000 0.00605 0.00604 -0.92139 D22 1.08497 0.00009 0.00000 0.00705 0.00704 1.09201 D23 1.21144 0.00000 0.00000 0.00649 0.00651 1.21794 D24 -2.93651 0.00020 0.00000 0.00868 0.00870 -2.92781 D25 -0.92411 0.00019 0.00000 0.00968 0.00970 -0.91440 D26 -1.23136 -0.00007 0.00000 -0.00495 -0.00495 -1.23631 D27 3.03983 -0.00011 0.00000 -0.00494 -0.00494 3.03489 D28 0.90423 0.00008 0.00000 -0.00103 -0.00103 0.90320 D29 0.92139 -0.00002 0.00000 -0.00319 -0.00319 0.91821 D30 -1.09060 -0.00007 0.00000 -0.00318 -0.00318 -1.09378 D31 3.05698 0.00013 0.00000 0.00073 0.00073 3.05771 D32 2.92616 0.00011 0.00000 -0.00023 -0.00023 2.92592 D33 0.91416 0.00006 0.00000 -0.00022 -0.00023 0.91393 D34 -1.22144 0.00026 0.00000 0.00369 0.00368 -1.21776 D35 -0.00090 0.00002 0.00000 0.00242 0.00242 0.00152 D36 -1.79944 0.00000 0.00000 0.00211 0.00211 -1.79733 D37 1.78729 -0.00013 0.00000 0.00125 0.00125 1.78854 D38 1.79658 0.00009 0.00000 0.00605 0.00605 1.80263 D39 -0.00196 0.00007 0.00000 0.00574 0.00574 0.00378 D40 -2.69841 -0.00007 0.00000 0.00488 0.00488 -2.69353 D41 -1.78831 0.00012 0.00000 0.00645 0.00645 -1.78186 D42 2.69633 0.00010 0.00000 0.00614 0.00614 2.70247 D43 -0.00012 -0.00004 0.00000 0.00528 0.00528 0.00516 Item Value Threshold Converged? Maximum Force 0.001756 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.013530 0.001800 NO RMS Displacement 0.004537 0.001200 NO Predicted change in Energy=-2.177149D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695291 -0.923819 -0.290056 2 1 0 1.217298 -1.595903 -0.989957 3 6 0 -0.702452 -0.923613 -0.286162 4 1 0 -1.228758 -1.595205 -0.983338 5 6 0 -1.415129 0.032485 0.411155 6 1 0 -2.498999 0.128591 0.257543 7 1 0 -1.049189 0.437660 1.366930 8 6 0 1.412616 0.032276 0.403359 9 1 0 2.495952 0.127669 0.245742 10 1 0 1.048737 0.437557 1.359854 11 6 0 0.684016 1.775121 -0.560832 12 1 0 1.233475 1.516597 -1.477524 13 1 0 1.234618 2.402750 0.155651 14 6 0 -0.699048 1.774303 -0.558203 15 1 0 -1.250399 1.511452 -1.472573 16 1 0 -1.247078 2.405215 0.157399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101840 0.000000 3 C 1.397748 2.152381 0.000000 4 H 2.152526 2.446066 1.101857 0.000000 5 C 2.420762 3.397711 1.381407 2.151447 0.000000 6 H 3.407480 4.282640 2.151820 2.474827 1.098912 7 H 2.764496 3.850618 2.169333 3.112643 1.100720 8 C 1.381845 2.151847 2.421296 3.398306 2.827756 9 H 2.152925 2.476410 3.408504 4.283970 3.915734 10 H 2.168057 3.112071 2.762031 3.848332 2.671095 11 C 2.712512 3.439817 3.046457 3.898245 2.896195 12 H 2.766831 3.150498 3.334933 3.998765 3.575584 13 H 3.399351 4.159561 3.874549 4.832097 3.564351 14 C 3.048925 3.900908 2.711598 3.437283 2.118102 15 H 3.333856 3.997261 2.763576 3.145017 2.400606 16 H 3.880139 4.837202 3.402126 4.159926 2.392171 6 7 8 9 10 6 H 0.000000 7 H 1.851544 0.000000 8 C 3.915517 2.674563 0.000000 9 H 4.994965 3.731110 1.098890 0.000000 10 H 3.727866 2.097938 1.100702 1.852487 0.000000 11 C 3.675919 2.917030 2.120857 2.578328 2.368783 12 H 4.343775 3.803364 2.402712 2.548062 3.041245 13 H 4.372880 3.247237 2.390019 2.602897 2.312280 14 C 2.571698 2.369673 2.901445 3.683172 2.919004 15 H 2.542560 3.042416 3.577531 4.347713 3.802883 16 H 2.600068 2.318060 3.572858 4.382385 3.253974 11 12 13 14 15 11 C 0.000000 12 H 1.099575 0.000000 13 H 1.100195 1.858099 0.000000 14 C 1.383066 2.155507 2.154901 0.000000 15 H 2.154705 2.483884 3.101747 1.099614 0.000000 16 H 2.154529 3.100929 2.481698 1.100215 1.858933 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 1.266132 0.680398 -0.286877 2 1 0 1.863230 1.194792 -1.056892 3 6 0 1.244531 -0.717183 -0.285981 4 1 0 1.825070 -1.250976 -1.055479 5 6 0 0.361990 -1.417873 0.513043 6 1 0 0.232283 -2.499543 0.368908 7 1 0 0.072746 -1.049504 1.509149 8 6 0 0.405494 1.409548 0.511333 9 1 0 0.309900 2.494819 0.367784 10 1 0 0.104825 1.048187 1.506602 11 6 0 -1.445979 0.711419 -0.252013 12 1 0 -1.283737 1.260424 -1.190808 13 1 0 -1.980287 1.268758 0.531771 14 6 0 -1.466476 -0.671495 -0.252457 15 1 0 -1.316869 -1.223238 -1.191792 16 1 0 -2.021308 -1.212599 0.528466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774533 3.8568753 2.4536562 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 142.1957457575 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.000061 0.000387 0.009310 Ang= 1.07 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) = 0.111658574660 A.U. after 12 cycles NFock= 11 Conv=0.63D-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 -0.000112425 0.000044982 0.000127563 2 1 -0.000011829 0.000054144 -0.000031124 3 6 0.000599992 -0.000278206 -0.000013985 4 1 0.000038352 0.000048914 -0.000029139 5 6 -0.000742506 0.000399395 0.000126745 6 1 -0.000168407 -0.000100366 0.000104509 7 1 0.000260953 -0.000074060 -0.000103328 8 6 -0.000035003 -0.000187943 -0.000113501 9 1 -0.000007785 0.000006677 0.000012251 10 1 -0.000052139 -0.000013517 -0.000002051 11 6 -0.000178754 0.000134956 0.000041248 12 1 -0.000063459 -0.000069437 0.000004781 13 1 0.000008025 0.000116450 -0.000059087 14 6 0.000591219 -0.000099219 -0.000038130 15 1 -0.000032075 0.000136128 -0.000026433 16 1 -0.000094158 -0.000118896 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742506 RMS 0.000197501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427013 RMS 0.000087514 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 14 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11343 0.00101 0.00816 0.00888 0.01392 Eigenvalues --- 0.01646 0.01725 0.01970 0.02379 0.02487 Eigenvalues --- 0.02982 0.03174 0.03344 0.03595 0.04272 Eigenvalues --- 0.04615 0.04805 0.05150 0.05269 0.06282 Eigenvalues --- 0.06307 0.06532 0.06756 0.08944 0.10635 Eigenvalues --- 0.10767 0.11868 0.14019 0.30317 0.30444 Eigenvalues --- 0.30482 0.30551 0.31552 0.32137 0.32225 Eigenvalues --- 0.33501 0.35791 0.35946 0.40126 0.41756 Eigenvalues --- 0.43781 0.79712 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D42 D15 1 -0.63297 -0.58482 0.20939 -0.15859 -0.13106 D6 D40 R5 D12 R3 1 0.12534 0.12520 0.12039 -0.11964 0.11814 RFO step: Lambda0=1.099684103D-07 Lambda=-8.56930891D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191363 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 -0.00002 0.00000 -0.00001 -0.00001 2.08217 R2 2.64136 -0.00020 0.00000 -0.00028 -0.00028 2.64108 R3 2.61131 -0.00017 0.00000 -0.00025 -0.00025 2.61106 R4 2.08221 -0.00003 0.00000 -0.00008 -0.00008 2.08213 R5 2.61048 0.00043 0.00000 0.00140 0.00140 2.61188 R6 2.07664 0.00014 0.00000 0.00003 0.00003 2.07668 R7 2.08006 -0.00003 0.00000 0.00008 0.00008 2.08014 R8 4.00263 0.00011 0.00000 0.00363 0.00363 4.00626 R9 2.07660 -0.00001 0.00000 -0.00006 -0.00006 2.07654 R10 2.08002 0.00001 0.00000 0.00013 0.00013 2.08015 R11 4.00784 0.00007 0.00000 -0.00374 -0.00374 4.00409 R12 2.07790 -0.00002 0.00000 0.00011 0.00011 2.07800 R13 2.07907 0.00003 0.00000 0.00005 0.00005 2.07911 R14 2.61362 -0.00026 0.00000 0.00014 0.00014 2.61376 R15 2.07797 0.00001 0.00000 0.00007 0.00007 2.07804 R16 2.07911 -0.00002 0.00000 -0.00001 -0.00001 2.07910 A1 2.06646 -0.00002 0.00000 -0.00001 -0.00001 2.06645 A2 2.08846 -0.00003 0.00000 -0.00021 -0.00021 2.08825 A3 2.11485 0.00005 0.00000 0.00026 0.00026 2.11510 A4 2.06667 -0.00005 0.00000 -0.00025 -0.00025 2.06642 A5 2.11462 0.00007 0.00000 0.00051 0.00051 2.11513 A6 2.08843 -0.00002 0.00000 -0.00030 -0.00030 2.08812 A7 2.09302 0.00009 0.00000 0.00141 0.00141 2.09444 A8 2.11949 -0.00017 0.00000 -0.00363 -0.00364 2.11585 A9 1.73527 -0.00016 0.00000 -0.00177 -0.00177 1.73349 A10 2.00104 0.00008 0.00000 0.00177 0.00177 2.00281 A11 1.76966 0.00020 0.00000 0.00456 0.00455 1.77422 A12 1.55308 -0.00002 0.00000 -0.00179 -0.00180 1.55128 A13 2.09422 0.00000 0.00000 0.00042 0.00042 2.09463 A14 2.11672 -0.00002 0.00000 -0.00043 -0.00043 2.11629 A15 1.73363 0.00003 0.00000 0.00078 0.00078 1.73440 A16 2.00269 0.00002 0.00000 -0.00015 -0.00015 2.00253 A17 1.77433 -0.00003 0.00000 -0.00101 -0.00101 1.77332 A18 1.54971 0.00000 0.00000 0.00055 0.00055 1.55026 A19 1.58493 0.00001 0.00000 0.00123 0.00123 1.58616 A20 1.57160 0.00008 0.00000 0.00277 0.00278 1.57437 A21 1.92004 -0.00006 0.00000 -0.00176 -0.00176 1.91828 A22 2.01193 0.00002 0.00000 0.00060 0.00059 2.01252 A23 2.09572 -0.00002 0.00000 -0.00144 -0.00144 2.09428 A24 2.09388 0.00000 0.00000 0.00003 0.00003 2.09392 A25 1.91711 0.00016 0.00000 0.00227 0.00227 1.91938 A26 1.58527 0.00000 0.00000 0.00040 0.00040 1.58566 A27 1.57630 -0.00015 0.00000 -0.00301 -0.00301 1.57329 A28 2.09435 -0.00002 0.00000 0.00030 0.00030 2.09465 A29 2.09325 0.00005 0.00000 0.00118 0.00118 2.09443 A30 2.01326 -0.00005 0.00000 -0.00153 -0.00154 2.01173 D1 -0.00039 0.00001 0.00000 0.00060 0.00060 0.00021 D2 -2.96574 0.00003 0.00000 0.00091 0.00090 -2.96484 D3 2.96531 -0.00001 0.00000 0.00078 0.00078 2.96609 D4 -0.00005 0.00001 0.00000 0.00108 0.00108 0.00103 D5 0.01351 -0.00002 0.00000 -0.00174 -0.00174 0.01176 D6 -2.71551 -0.00002 0.00000 -0.00124 -0.00124 -2.71676 D7 1.92200 -0.00003 0.00000 -0.00230 -0.00230 1.91971 D8 -2.95001 0.00000 0.00000 -0.00194 -0.00194 -2.95195 D9 0.60416 0.00000 0.00000 -0.00144 -0.00144 0.60272 D10 -1.04151 -0.00002 0.00000 -0.00249 -0.00249 -1.04400 D11 2.94814 0.00006 0.00000 0.00210 0.00210 2.95024 D12 -0.60663 0.00005 0.00000 0.00125 0.00125 -0.60538 D13 1.04467 -0.00010 0.00000 -0.00278 -0.00278 1.04189 D14 -0.01505 0.00009 0.00000 0.00240 0.00240 -0.01265 D15 2.71336 0.00008 0.00000 0.00155 0.00155 2.71491 D16 -1.91853 -0.00008 0.00000 -0.00248 -0.00248 -1.92100 D17 -0.90657 0.00009 0.00000 0.00148 0.00147 -0.90509 D18 1.23087 0.00011 0.00000 0.00254 0.00254 1.23341 D19 -3.03891 0.00006 0.00000 0.00095 0.00095 -3.03796 D20 -3.05883 -0.00001 0.00000 -0.00093 -0.00093 -3.05976 D21 -0.92139 0.00001 0.00000 0.00013 0.00013 -0.92126 D22 1.09201 -0.00004 0.00000 -0.00145 -0.00145 1.09056 D23 1.21794 -0.00010 0.00000 -0.00269 -0.00269 1.21525 D24 -2.92781 -0.00008 0.00000 -0.00163 -0.00163 -2.92944 D25 -0.91440 -0.00013 0.00000 -0.00321 -0.00321 -0.91762 D26 -1.23631 0.00002 0.00000 0.00239 0.00239 -1.23392 D27 3.03489 0.00000 0.00000 0.00174 0.00174 3.03662 D28 0.90320 -0.00002 0.00000 0.00091 0.00091 0.90411 D29 0.91821 0.00003 0.00000 0.00277 0.00277 0.92098 D30 -1.09378 0.00001 0.00000 0.00212 0.00212 -1.09166 D31 3.05771 -0.00001 0.00000 0.00130 0.00130 3.05901 D32 2.92592 0.00004 0.00000 0.00266 0.00266 2.92859 D33 0.91393 0.00002 0.00000 0.00201 0.00201 0.91595 D34 -1.21776 0.00000 0.00000 0.00119 0.00119 -1.21657 D35 0.00152 0.00007 0.00000 -0.00058 -0.00058 0.00094 D36 -1.79733 -0.00003 0.00000 -0.00277 -0.00277 -1.80010 D37 1.78854 0.00001 0.00000 -0.00225 -0.00225 1.78629 D38 1.80263 0.00003 0.00000 -0.00096 -0.00096 1.80167 D39 0.00378 -0.00008 0.00000 -0.00315 -0.00315 0.00063 D40 -2.69353 -0.00004 0.00000 -0.00264 -0.00263 -2.69617 D41 -1.78186 0.00000 0.00000 -0.00290 -0.00290 -1.78476 D42 2.70247 -0.00010 0.00000 -0.00509 -0.00509 2.69738 D43 0.00516 -0.00006 0.00000 -0.00458 -0.00458 0.00058 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005464 0.001800 NO RMS Displacement 0.001913 0.001200 NO Predicted change in Energy=-4.229911D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694547 -0.922873 -0.290341 2 1 0 1.217033 -1.594069 -0.990729 3 6 0 -0.703045 -0.924125 -0.286034 4 1 0 -1.228598 -1.596409 -0.983048 5 6 0 -1.417500 0.031733 0.411262 6 1 0 -2.501891 0.126048 0.260105 7 1 0 -1.048337 0.436355 1.366080 8 6 0 1.411317 0.033266 0.403326 9 1 0 2.494790 0.128793 0.246954 10 1 0 1.046463 0.438334 1.359618 11 6 0 0.686315 1.775113 -0.561026 12 1 0 1.234224 1.515774 -1.478484 13 1 0 1.237036 2.404774 0.153618 14 6 0 -0.696824 1.774037 -0.558016 15 1 0 -1.248683 1.513319 -1.472734 16 1 0 -1.245897 2.403066 0.158436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101835 0.000000 3 C 1.397599 2.152236 0.000000 4 H 2.152204 2.445645 1.101817 0.000000 5 C 2.421624 3.398467 1.382148 2.151890 0.000000 6 H 3.408877 4.284132 2.153364 2.476602 1.098930 7 H 2.762041 3.848255 2.167859 3.111756 1.100762 8 C 1.381714 2.151593 2.421227 3.398091 2.828829 9 H 2.153035 2.476444 3.408645 4.284022 3.916942 10 H 2.167739 3.111895 2.761384 3.847618 2.671295 11 C 2.711543 3.437688 3.048250 3.900276 2.900130 12 H 2.765852 3.147908 3.335875 3.999579 3.578430 13 H 3.400680 4.159408 3.877986 4.835372 3.569911 14 C 3.046455 3.897978 2.711843 3.438508 2.120023 15 H 3.333051 3.995991 2.765341 3.148111 2.402714 16 H 3.876673 4.833601 3.400360 4.159217 2.390939 6 7 8 9 10 6 H 0.000000 7 H 1.852644 0.000000 8 C 3.916927 2.671942 0.000000 9 H 4.996699 3.728375 1.098859 0.000000 10 H 3.727904 2.094811 1.100769 1.852428 0.000000 11 C 3.682163 2.918052 2.118876 2.575613 2.367606 12 H 4.348861 3.803521 2.402166 2.547523 3.041538 13 H 4.379898 3.250795 2.390979 2.602065 2.314658 14 C 2.577490 2.369620 2.898055 3.679837 2.915557 15 H 2.549075 3.042836 3.575718 4.346012 3.800724 16 H 2.602435 2.316330 3.568853 4.378686 3.249296 11 12 13 14 15 11 C 0.000000 12 H 1.099632 0.000000 13 H 1.100219 1.858517 0.000000 14 C 1.383143 2.154741 2.155010 0.000000 15 H 2.154986 2.482915 3.101372 1.099650 0.000000 16 H 2.155318 3.101258 2.482938 1.100211 1.858056 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 1.250090 0.707240 -0.286742 2 1 0 1.834832 1.235469 -1.056865 3 6 0 1.260353 -0.690322 -0.286526 4 1 0 1.852955 -1.210108 -1.056360 5 6 0 0.393593 -1.412327 0.512079 6 1 0 0.289459 -2.496978 0.369476 7 1 0 0.096964 -1.047760 1.507457 8 6 0 0.373903 1.416433 0.512304 9 1 0 0.254739 2.499600 0.370740 10 1 0 0.081478 1.046994 1.507139 11 6 0 -1.461111 0.682354 -0.251558 12 1 0 -1.310222 1.233834 -1.190863 13 1 0 -2.009529 1.227543 0.531059 14 6 0 -1.451257 -0.700753 -0.252570 15 1 0 -1.291974 -1.249014 -1.192394 16 1 0 -1.992128 -1.255334 0.528686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759052 3.8574940 2.4534934 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 142.1925327079 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.000409 -0.000060 -0.010744 Ang= -1.23 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) = 0.111655248973 A.U. after 12 cycles NFock= 11 Conv=0.36D-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 -0.000226538 -0.000153292 0.000035147 2 1 -0.000015796 0.000009947 -0.000019499 3 6 -0.000062446 0.000255832 0.000142151 4 1 0.000004887 0.000027635 -0.000033416 5 6 0.000238385 -0.000235635 -0.000182708 6 1 0.000055533 -0.000010195 0.000001123 7 1 0.000001658 0.000044188 -0.000040360 8 6 0.000073046 0.000180813 0.000048009 9 1 0.000026830 -0.000027117 -0.000001559 10 1 0.000002564 -0.000048689 0.000040176 11 6 -0.000375379 -0.000023599 -0.000013454 12 1 0.000019633 0.000005743 0.000024101 13 1 0.000020066 -0.000006385 -0.000029516 14 6 0.000176480 0.000002892 0.000001272 15 1 0.000031221 -0.000014013 0.000013717 16 1 0.000029855 -0.000008124 0.000014815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375379 RMS 0.000106476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360396 RMS 0.000059749 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 14 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.11017 -0.00064 0.00986 0.01037 0.01236 Eigenvalues --- 0.01669 0.01804 0.02046 0.02394 0.02499 Eigenvalues --- 0.02989 0.03216 0.03345 0.03902 0.04301 Eigenvalues --- 0.04615 0.04808 0.05218 0.05441 0.06265 Eigenvalues --- 0.06337 0.06537 0.06876 0.08895 0.10636 Eigenvalues --- 0.10771 0.11869 0.14029 0.30321 0.30445 Eigenvalues --- 0.30490 0.30552 0.31567 0.32152 0.32267 Eigenvalues --- 0.33501 0.35794 0.36019 0.40146 0.42453 Eigenvalues --- 0.44191 0.79963 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D42 D6 1 0.62766 0.59265 -0.19820 0.15627 -0.13103 D15 D40 R3 D12 R5 1 0.12909 -0.12693 -0.12107 0.11807 -0.11797 RFO step: Lambda0=1.791573771D-08 Lambda=-6.39251945D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07782731 RMS(Int)= 0.00350345 Iteration 2 RMS(Cart)= 0.00421387 RMS(Int)= 0.00104859 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00104859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00000 0.00000 -0.00056 -0.00056 2.08160 R2 2.64108 -0.00018 0.00000 -0.00374 -0.00321 2.63787 R3 2.61106 0.00012 0.00000 0.01217 0.01237 2.62343 R4 2.08213 0.00000 0.00000 0.00197 0.00197 2.08410 R5 2.61188 -0.00036 0.00000 -0.02110 -0.02076 2.59113 R6 2.07668 -0.00006 0.00000 -0.00275 -0.00275 2.07392 R7 2.08014 -0.00002 0.00000 0.00142 0.00142 2.08156 R8 4.00626 -0.00007 0.00000 0.00824 0.00811 4.01438 R9 2.07654 0.00002 0.00000 0.00152 0.00152 2.07806 R10 2.08015 0.00002 0.00000 0.00206 0.00206 2.08221 R11 4.00409 0.00002 0.00000 -0.02223 -0.02247 3.98163 R12 2.07800 -0.00001 0.00000 0.00233 0.00233 2.08034 R13 2.07911 -0.00001 0.00000 -0.00028 -0.00028 2.07883 R14 2.61376 -0.00030 0.00000 -0.01165 -0.01218 2.60158 R15 2.07804 -0.00002 0.00000 -0.00150 -0.00150 2.07654 R16 2.07910 -0.00001 0.00000 -0.00004 -0.00004 2.07905 A1 2.06645 -0.00001 0.00000 -0.00104 -0.00118 2.06527 A2 2.08825 0.00003 0.00000 0.00060 0.00067 2.08892 A3 2.11510 -0.00002 0.00000 -0.00326 -0.00360 2.11150 A4 2.06642 0.00000 0.00000 -0.00433 -0.00445 2.06197 A5 2.11513 0.00001 0.00000 0.00348 0.00344 2.11858 A6 2.08812 -0.00001 0.00000 0.00163 0.00164 2.08976 A7 2.09444 -0.00003 0.00000 0.00258 0.00256 2.09700 A8 2.11585 0.00003 0.00000 0.00372 0.00405 2.11991 A9 1.73349 0.00006 0.00000 0.01773 0.01559 1.74908 A10 2.00281 0.00000 0.00000 -0.00516 -0.00524 1.99757 A11 1.77422 -0.00004 0.00000 0.00649 0.00798 1.78220 A12 1.55128 -0.00003 0.00000 -0.02907 -0.02906 1.52222 A13 2.09463 0.00001 0.00000 -0.00018 0.00018 2.09481 A14 2.11629 -0.00002 0.00000 -0.01222 -0.01174 2.10455 A15 1.73440 -0.00006 0.00000 -0.03442 -0.03639 1.69801 A16 2.00253 0.00000 0.00000 0.00140 0.00040 2.00293 A17 1.77332 0.00004 0.00000 0.02106 0.02258 1.79590 A18 1.55026 0.00005 0.00000 0.04394 0.04363 1.59389 A19 1.58616 0.00000 0.00000 0.01507 0.01706 1.60322 A20 1.57437 -0.00003 0.00000 -0.01051 -0.00842 1.56595 A21 1.91828 0.00002 0.00000 0.00537 0.00044 1.91872 A22 2.01252 -0.00002 0.00000 -0.01730 -0.01750 1.99502 A23 2.09428 0.00000 0.00000 -0.00622 -0.00584 2.08844 A24 2.09392 0.00002 0.00000 0.01787 0.01815 2.11207 A25 1.91938 -0.00002 0.00000 -0.00300 -0.00777 1.91161 A26 1.58566 -0.00002 0.00000 -0.01655 -0.01456 1.57110 A27 1.57329 0.00004 0.00000 0.01333 0.01526 1.58855 A28 2.09465 0.00001 0.00000 0.00227 0.00269 2.09735 A29 2.09443 -0.00002 0.00000 -0.00207 -0.00190 2.09253 A30 2.01173 0.00002 0.00000 0.00268 0.00253 2.01426 D1 0.00021 0.00002 0.00000 0.00693 0.00697 0.00718 D2 -2.96484 0.00002 0.00000 0.00174 0.00264 -2.96220 D3 2.96609 -0.00001 0.00000 -0.01709 -0.01784 2.94825 D4 0.00103 0.00000 0.00000 -0.02228 -0.02216 -0.02113 D5 0.01176 -0.00002 0.00000 -0.04427 -0.04400 -0.03223 D6 -2.71676 0.00002 0.00000 -0.01354 -0.01391 -2.73066 D7 1.91971 -0.00001 0.00000 -0.04181 -0.04080 1.87891 D8 -2.95195 0.00001 0.00000 -0.01979 -0.01867 -2.97061 D9 0.60272 0.00004 0.00000 0.01094 0.01143 0.61414 D10 -1.04400 0.00002 0.00000 -0.01733 -0.01546 -1.05947 D11 2.95024 0.00001 0.00000 0.01372 0.01260 2.96284 D12 -0.60538 0.00003 0.00000 0.01575 0.01530 -0.59008 D13 1.04189 0.00003 0.00000 -0.00700 -0.00874 1.03315 D14 -0.01265 0.00002 0.00000 0.00906 0.00880 -0.00385 D15 2.71491 0.00003 0.00000 0.01109 0.01150 2.72642 D16 -1.92100 0.00004 0.00000 -0.01166 -0.01253 -1.93353 D17 -0.90509 -0.00003 0.00000 0.13433 0.13404 -0.77105 D18 1.23341 -0.00004 0.00000 0.12877 0.12887 1.36228 D19 -3.03796 -0.00002 0.00000 0.13153 0.13139 -2.90657 D20 -3.05976 -0.00001 0.00000 0.12309 0.12275 -2.93700 D21 -0.92126 -0.00001 0.00000 0.11753 0.11758 -0.80367 D22 1.09056 0.00001 0.00000 0.12029 0.12010 1.21066 D23 1.21525 0.00000 0.00000 0.13424 0.13392 1.34917 D24 -2.92944 0.00000 0.00000 0.12868 0.12875 -2.80068 D25 -0.91762 0.00001 0.00000 0.13144 0.13127 -0.78635 D26 -1.23392 -0.00002 0.00000 0.14163 0.14141 -1.09251 D27 3.03662 0.00000 0.00000 0.15896 0.15896 -3.08760 D28 0.90411 -0.00001 0.00000 0.14279 0.14272 1.04683 D29 0.92098 -0.00002 0.00000 0.13623 0.13582 1.05680 D30 -1.09166 0.00000 0.00000 0.15357 0.15337 -0.93829 D31 3.05901 -0.00001 0.00000 0.13739 0.13713 -3.08704 D32 2.92859 0.00000 0.00000 0.14875 0.14911 3.07770 D33 0.91595 0.00002 0.00000 0.16608 0.16666 1.08261 D34 -1.21657 0.00000 0.00000 0.14990 0.15042 -1.06615 D35 0.00094 -0.00005 0.00000 -0.16792 -0.16776 -0.16682 D36 -1.80010 -0.00001 0.00000 -0.14616 -0.14555 -1.94564 D37 1.78629 -0.00003 0.00000 -0.15420 -0.15475 1.63154 D38 1.80167 -0.00003 0.00000 -0.14844 -0.14894 1.65273 D39 0.00063 0.00001 0.00000 -0.12667 -0.12672 -0.12609 D40 -2.69617 -0.00001 0.00000 -0.13472 -0.13592 -2.83209 D41 -1.78476 -0.00003 0.00000 -0.16718 -0.16648 -1.95124 D42 2.69738 0.00000 0.00000 -0.14542 -0.14427 2.55311 D43 0.00058 -0.00001 0.00000 -0.15346 -0.15347 -0.15289 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.299649 0.001800 NO RMS Displacement 0.077987 0.001200 NO Predicted change in Energy=-2.074670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710757 -0.908915 -0.269696 2 1 0 1.257688 -1.562945 -0.967188 3 6 0 -0.684570 -0.918713 -0.308452 4 1 0 -1.180167 -1.587132 -1.032258 5 6 0 -1.424490 0.010999 0.375836 6 1 0 -2.504972 0.092335 0.201512 7 1 0 -1.086993 0.415480 1.343218 8 6 0 1.398959 0.061460 0.445854 9 1 0 2.489350 0.154752 0.338132 10 1 0 0.993657 0.452587 1.392871 11 6 0 0.677056 1.735183 -0.610982 12 1 0 1.138020 1.387164 -1.548159 13 1 0 1.321482 2.389088 -0.004950 14 6 0 -0.694379 1.798938 -0.508999 15 1 0 -1.322786 1.618832 -1.392261 16 1 0 -1.157663 2.404024 0.284508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101537 0.000000 3 C 1.395900 2.149730 0.000000 4 H 2.148737 2.438843 1.102858 0.000000 5 C 2.412931 3.387491 1.371165 2.143932 0.000000 6 H 3.400802 4.273573 2.143861 2.469394 1.097473 7 H 2.754527 3.840530 2.161024 3.108379 1.101516 8 C 1.388258 2.157624 2.422975 3.399200 2.824767 9 H 2.159684 2.484218 3.412355 4.286897 3.916661 10 H 2.167452 3.114798 2.755251 3.842813 2.660224 11 C 2.666246 3.367739 2.998118 3.829429 2.891905 12 H 2.662517 3.009151 3.189949 3.806124 3.487412 13 H 3.364506 4.067990 3.880452 4.808736 3.652488 14 C 3.060089 3.914430 2.725058 3.460529 2.124317 15 H 3.432922 4.118646 2.832154 3.229265 2.391995 16 H 3.843658 4.810147 3.408225 4.202822 2.409587 6 7 8 9 10 6 H 0.000000 7 H 1.848940 0.000000 8 C 3.911691 2.666561 0.000000 9 H 4.996580 3.724031 1.099664 0.000000 10 H 3.713424 2.081573 1.101858 1.854260 0.000000 11 C 3.672111 2.944891 2.106987 2.585147 2.400149 12 H 4.243739 3.775568 2.408665 2.627361 3.089326 13 H 4.467600 3.393146 2.372147 2.544382 2.410687 14 C 2.587579 2.344954 2.883164 3.681998 2.877366 15 H 2.503571 2.997749 3.634827 4.435107 3.805653 16 H 2.676945 2.253923 3.471305 4.285185 3.108819 11 12 13 14 15 11 C 0.000000 12 H 1.100866 0.000000 13 H 1.100069 1.849055 0.000000 14 C 1.376699 2.146415 2.160101 0.000000 15 H 2.150187 2.476599 3.083842 1.098857 0.000000 16 H 2.148359 3.108510 2.496031 1.100188 1.858856 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 1.278362 0.648449 -0.272601 2 1 0 1.875583 1.161374 -1.043068 3 6 0 1.212793 -0.745548 -0.304358 4 1 0 1.768340 -1.274518 -1.096730 5 6 0 0.330738 -1.437119 0.485454 6 1 0 0.175292 -2.511999 0.327610 7 1 0 0.056794 -1.079577 1.490668 8 6 0 0.432062 1.385205 0.544851 9 1 0 0.382608 2.478960 0.442304 10 1 0 0.131318 1.000241 1.532498 11 6 0 -1.385680 0.749982 -0.310545 12 1 0 -1.123758 1.192737 -1.283824 13 1 0 -1.932686 1.426868 0.362331 14 6 0 -1.506975 -0.616422 -0.194243 15 1 0 -1.460844 -1.253044 -1.088710 16 1 0 -2.040445 -1.048330 0.665571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3821884 3.8876195 2.4756804 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 142.3964832367 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999633 0.001068 -0.000303 0.027070 Ang= 3.10 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) = 0.112599473848 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0053 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 0.005482240 0.004134021 0.001622649 2 1 0.000432538 -0.000374404 0.000677638 3 6 0.004474656 -0.008747664 -0.006046661 4 1 0.000027214 -0.000126481 0.000143344 5 6 -0.006376810 0.008203875 0.007277633 6 1 -0.001254966 0.000551234 -0.000375219 7 1 -0.000301455 -0.000781014 0.000644881 8 6 -0.003412842 -0.005828484 -0.002005498 9 1 -0.001010750 0.000530879 -0.000733011 10 1 0.000516818 0.001229444 -0.001275406 11 6 0.009639227 0.000279827 -0.001549960 12 1 -0.000131432 0.001109082 -0.000871746 13 1 -0.000742010 -0.000682484 0.002145760 14 6 -0.006311535 0.000541851 0.001172702 15 1 -0.000682895 -0.001346910 0.000051781 16 1 -0.000347998 0.001307228 -0.000878887 ------------------------------------------------------------------- Cartesian Forces: Max 0.009639227 RMS 0.003391397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012385900 RMS 0.001808394 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 17 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.11017 0.00089 0.00863 0.01089 0.01485 Eigenvalues --- 0.01688 0.01812 0.02042 0.02367 0.02494 Eigenvalues --- 0.02920 0.03221 0.03313 0.04007 0.04326 Eigenvalues --- 0.04710 0.04810 0.05426 0.05576 0.06267 Eigenvalues --- 0.06331 0.06564 0.06910 0.08937 0.10580 Eigenvalues --- 0.10780 0.11977 0.14033 0.30323 0.30447 Eigenvalues --- 0.30492 0.30559 0.31553 0.32168 0.32400 Eigenvalues --- 0.33503 0.35821 0.36090 0.40151 0.42985 Eigenvalues --- 0.45704 0.79902 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D42 D15 1 0.62590 0.59495 -0.19661 0.16131 0.13141 D6 D40 R5 D12 R3 1 -0.12607 -0.12347 -0.12154 0.12138 -0.11710 RFO step: Lambda0=2.108328678D-05 Lambda=-1.55349206D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03293933 RMS(Int)= 0.00071258 Iteration 2 RMS(Cart)= 0.00080313 RMS(Int)= 0.00018615 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00018615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08160 0.00001 0.00000 0.00080 0.00080 2.08241 R2 2.63787 0.00287 0.00000 0.00116 0.00114 2.63901 R3 2.62343 -0.00475 0.00000 -0.01625 -0.01627 2.60716 R4 2.08410 -0.00003 0.00000 -0.00182 -0.00182 2.08228 R5 2.59113 0.01239 0.00000 0.02553 0.02553 2.61666 R6 2.07392 0.00134 0.00000 0.00326 0.00326 2.07719 R7 2.08156 0.00019 0.00000 -0.00149 -0.00149 2.08008 R8 4.01438 0.00081 0.00000 0.00734 0.00731 4.02169 R9 2.07806 -0.00089 0.00000 -0.00234 -0.00234 2.07572 R10 2.08221 -0.00085 0.00000 -0.00187 -0.00187 2.08034 R11 3.98163 -0.00012 0.00000 0.00888 0.00893 3.99056 R12 2.08034 0.00034 0.00000 -0.00181 -0.00181 2.07853 R13 2.07883 0.00034 0.00000 0.00040 0.00040 2.07923 R14 2.60158 0.00803 0.00000 0.01521 0.01523 2.61681 R15 2.07654 0.00057 0.00000 0.00143 0.00143 2.07797 R16 2.07905 0.00023 0.00000 -0.00039 -0.00039 2.07867 A1 2.06527 0.00027 0.00000 0.00167 0.00156 2.06682 A2 2.08892 -0.00072 0.00000 0.00053 0.00044 2.08936 A3 2.11150 0.00049 0.00000 -0.00025 -0.00013 2.11137 A4 2.06197 0.00028 0.00000 0.00440 0.00427 2.06625 A5 2.11858 -0.00085 0.00000 -0.00314 -0.00297 2.11560 A6 2.08976 0.00056 0.00000 -0.00187 -0.00195 2.08781 A7 2.09700 0.00078 0.00000 -0.00616 -0.00632 2.09068 A8 2.11991 -0.00065 0.00000 -0.00112 -0.00104 2.11886 A9 1.74908 -0.00102 0.00000 -0.00506 -0.00543 1.74366 A10 1.99757 -0.00015 0.00000 0.00183 0.00183 1.99940 A11 1.78220 0.00019 0.00000 -0.00821 -0.00795 1.77425 A12 1.52222 0.00085 0.00000 0.02908 0.02902 1.55124 A13 2.09481 -0.00072 0.00000 0.00381 0.00377 2.09858 A14 2.10455 0.00085 0.00000 0.00778 0.00815 2.11270 A15 1.69801 0.00240 0.00000 0.02939 0.02923 1.72724 A16 2.00293 0.00016 0.00000 -0.00093 -0.00159 2.00134 A17 1.79590 -0.00136 0.00000 -0.01445 -0.01435 1.78155 A18 1.59389 -0.00179 0.00000 -0.04248 -0.04268 1.55122 A19 1.60322 -0.00006 0.00000 0.01240 0.01264 1.61585 A20 1.56595 0.00072 0.00000 0.00064 0.00066 1.56661 A21 1.91872 -0.00061 0.00000 -0.01228 -0.01287 1.90585 A22 1.99502 0.00053 0.00000 0.01610 0.01606 2.01108 A23 2.08844 0.00029 0.00000 -0.00095 -0.00076 2.08768 A24 2.11207 -0.00078 0.00000 -0.01371 -0.01381 2.09826 A25 1.91161 0.00019 0.00000 0.01353 0.01298 1.92460 A26 1.57110 0.00025 0.00000 -0.01813 -0.01792 1.55318 A27 1.58855 -0.00048 0.00000 0.00654 0.00673 1.59528 A28 2.09735 -0.00024 0.00000 -0.00114 -0.00092 2.09643 A29 2.09253 0.00046 0.00000 0.00106 0.00087 2.09340 A30 2.01426 -0.00023 0.00000 -0.00118 -0.00118 2.01308 D1 0.00718 -0.00053 0.00000 -0.01225 -0.01227 -0.00508 D2 -2.96220 -0.00055 0.00000 -0.00800 -0.00783 -2.97002 D3 2.94825 -0.00040 0.00000 -0.00115 -0.00132 2.94693 D4 -0.02113 -0.00042 0.00000 0.00310 0.00312 -0.01801 D5 -0.03223 0.00049 0.00000 0.01178 0.01177 -0.02046 D6 -2.73066 -0.00031 0.00000 -0.01565 -0.01568 -2.74635 D7 1.87891 0.00019 0.00000 0.01502 0.01524 1.89416 D8 -2.97061 0.00024 0.00000 0.00040 0.00056 -2.97005 D9 0.61414 -0.00056 0.00000 -0.02703 -0.02689 0.58725 D10 -1.05947 -0.00006 0.00000 0.00365 0.00403 -1.05543 D11 2.96284 -0.00043 0.00000 -0.01760 -0.01784 2.94500 D12 -0.59008 -0.00051 0.00000 -0.03278 -0.03290 -0.62298 D13 1.03315 -0.00028 0.00000 -0.00152 -0.00191 1.03124 D14 -0.00385 -0.00042 0.00000 -0.01389 -0.01394 -0.01779 D15 2.72642 -0.00050 0.00000 -0.02906 -0.02900 2.69741 D16 -1.93353 -0.00027 0.00000 0.00219 0.00198 -1.93155 D17 -0.77105 0.00082 0.00000 -0.04262 -0.04282 -0.81387 D18 1.36228 0.00070 0.00000 -0.04844 -0.04856 1.31372 D19 -2.90657 0.00048 0.00000 -0.04992 -0.05008 -2.95665 D20 -2.93700 0.00029 0.00000 -0.03103 -0.03115 -2.96816 D21 -0.80367 0.00017 0.00000 -0.03685 -0.03689 -0.84057 D22 1.21066 -0.00005 0.00000 -0.03833 -0.03842 1.17225 D23 1.34917 0.00026 0.00000 -0.03876 -0.03882 1.31035 D24 -2.80068 0.00014 0.00000 -0.04457 -0.04456 -2.84524 D25 -0.78635 -0.00008 0.00000 -0.04605 -0.04608 -0.83243 D26 -1.09251 0.00057 0.00000 -0.05124 -0.05123 -1.14374 D27 -3.08760 0.00002 0.00000 -0.06748 -0.06749 3.12809 D28 1.04683 0.00070 0.00000 -0.05000 -0.04994 0.99690 D29 1.05680 0.00025 0.00000 -0.04103 -0.04123 1.01557 D30 -0.93829 -0.00030 0.00000 -0.05728 -0.05750 -0.99579 D31 -3.08704 0.00038 0.00000 -0.03980 -0.03994 -3.12698 D32 3.07770 -0.00025 0.00000 -0.05524 -0.05491 3.02279 D33 1.08261 -0.00080 0.00000 -0.07149 -0.07117 1.01143 D34 -1.06615 -0.00012 0.00000 -0.05401 -0.05362 -1.11976 D35 -0.16682 0.00148 0.00000 0.06208 0.06205 -0.10476 D36 -1.94564 0.00116 0.00000 0.07632 0.07634 -1.86930 D37 1.63154 0.00123 0.00000 0.07991 0.07981 1.71136 D38 1.65273 0.00114 0.00000 0.06889 0.06884 1.72158 D39 -0.12609 0.00082 0.00000 0.08313 0.08313 -0.04296 D40 -2.83209 0.00089 0.00000 0.08672 0.08660 -2.74549 D41 -1.95124 0.00139 0.00000 0.07666 0.07669 -1.87455 D42 2.55311 0.00106 0.00000 0.09090 0.09098 2.64409 D43 -0.15289 0.00114 0.00000 0.09450 0.09445 -0.05843 Item Value Threshold Converged? Maximum Force 0.012386 0.000450 NO RMS Force 0.001808 0.000300 NO Maximum Displacement 0.135376 0.001800 NO RMS Displacement 0.032909 0.001200 NO Predicted change in Energy=-8.534746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706374 -0.920139 -0.276542 2 1 0 1.246561 -1.585520 -0.969209 3 6 0 -0.689912 -0.929148 -0.299426 4 1 0 -1.197859 -1.597882 -1.012835 5 6 0 -1.425104 0.017714 0.393591 6 1 0 -2.506075 0.107295 0.215495 7 1 0 -1.088182 0.405510 1.367091 8 6 0 1.398805 0.047429 0.421871 9 1 0 2.486686 0.142899 0.303809 10 1 0 0.999711 0.466747 1.358250 11 6 0 0.692218 1.757205 -0.596326 12 1 0 1.177736 1.458801 -1.537086 13 1 0 1.299571 2.395163 0.063031 14 6 0 -0.690024 1.793187 -0.521030 15 1 0 -1.297097 1.563996 -1.408772 16 1 0 -1.182458 2.419879 0.237079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101963 0.000000 3 C 1.396502 2.151595 0.000000 4 H 2.151178 2.444841 1.101893 0.000000 5 C 2.423189 3.400791 1.384677 2.154025 0.000000 6 H 3.408452 4.283856 2.153557 2.475450 1.099200 7 H 2.771156 3.856621 2.171915 3.112822 1.100729 8 C 1.379649 2.150536 2.415929 3.392359 2.824207 9 H 2.153223 2.479096 3.406458 4.282493 3.914823 10 H 2.163804 3.112844 2.747952 3.835890 2.648004 11 C 2.696411 3.408834 3.035609 3.873303 2.913557 12 H 2.733224 3.097599 3.274479 3.906610 3.546691 13 H 3.385030 4.112684 3.891075 4.831052 3.631169 14 C 3.061347 3.920063 2.731341 3.463975 2.128187 15 H 3.386261 4.072206 2.795548 3.188116 2.378210 16 H 3.871332 4.837199 3.427306 4.207722 2.419456 6 7 8 9 10 6 H 0.000000 7 H 1.850817 0.000000 8 C 3.910788 2.684543 0.000000 9 H 4.993669 3.738880 1.098425 0.000000 10 H 3.704811 2.088810 1.100867 1.851437 0.000000 11 C 3.689218 2.975216 2.111711 2.576110 2.362245 12 H 4.297507 3.831195 2.424532 2.614162 3.065751 13 H 4.443031 3.370558 2.377072 2.557325 2.342284 14 C 2.585100 2.376801 2.880962 3.673595 2.854180 15 H 2.494363 3.015154 3.594318 4.389700 3.759746 16 H 2.664670 2.311601 3.510782 4.318763 3.135859 11 12 13 14 15 11 C 0.000000 12 H 1.099909 0.000000 13 H 1.100283 1.857954 0.000000 14 C 1.384759 2.152373 2.159165 0.000000 15 H 2.157492 2.480389 3.098343 1.099615 0.000000 16 H 2.155948 3.105132 2.488247 1.099983 1.858630 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 1.237292 0.737212 -0.271565 2 1 0 1.808635 1.293095 -1.032409 3 6 0 1.274438 -0.658491 -0.300763 4 1 0 1.869877 -1.150376 -1.086683 5 6 0 0.427799 -1.415617 0.491254 6 1 0 0.342628 -2.498068 0.320119 7 1 0 0.144422 -1.088806 1.503428 8 6 0 0.339233 1.406882 0.533706 9 1 0 0.207165 2.492524 0.431347 10 1 0 0.036590 0.997209 1.509659 11 6 0 -1.458061 0.663717 -0.288951 12 1 0 -1.277936 1.157097 -1.255352 13 1 0 -2.031186 1.255746 0.440193 14 6 0 -1.454898 -0.719088 -0.215486 15 1 0 -1.313503 -1.319645 -1.125701 16 1 0 -1.981510 -1.226459 0.606231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3820683 3.8519365 2.4550387 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 142.1956173524 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999365 -0.003104 0.000514 -0.035493 Ang= -4.08 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) = 0.111886518818 A.U. after 14 cycles NFock= 13 Conv=0.15D-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 -0.000990635 -0.001471028 -0.002297686 2 1 0.000031442 -0.000409810 0.000428407 3 6 -0.002691173 0.002142741 0.001322745 4 1 -0.000107163 0.000115718 0.000108927 5 6 0.001168804 -0.001845215 -0.001046780 6 1 0.000196883 0.000135950 -0.000060819 7 1 0.000498196 0.000213509 -0.000572588 8 6 0.001615138 0.002345005 0.001712907 9 1 0.000239007 0.000172805 -0.000489364 10 1 0.000421035 -0.000113279 0.000632653 11 6 -0.001922167 0.000229998 0.000135113 12 1 0.000328597 -0.000063915 0.000320556 13 1 -0.000262417 -0.000203703 0.000308441 14 6 0.001223739 -0.001206899 -0.000231071 15 1 0.000236519 0.000275057 -0.000220452 16 1 0.000014196 -0.000316936 -0.000050988 ------------------------------------------------------------------- Cartesian Forces: Max 0.002691173 RMS 0.001003974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003010945 RMS 0.000568049 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.11032 0.00056 0.00952 0.01171 0.01558 Eigenvalues --- 0.01676 0.01812 0.02050 0.02477 0.02601 Eigenvalues --- 0.03069 0.03290 0.03369 0.04019 0.04390 Eigenvalues --- 0.04730 0.04811 0.05455 0.05602 0.06284 Eigenvalues --- 0.06336 0.06566 0.06968 0.08950 0.10607 Eigenvalues --- 0.10774 0.11996 0.14080 0.30323 0.30448 Eigenvalues --- 0.30498 0.30561 0.31561 0.32185 0.32458 Eigenvalues --- 0.33506 0.35826 0.36141 0.40187 0.43248 Eigenvalues --- 0.47055 0.79977 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D42 D15 1 -0.62678 -0.59346 0.19793 -0.15690 -0.13361 D40 D12 R5 D6 R3 1 0.12959 -0.12488 0.12341 0.11970 0.11620 RFO step: Lambda0=4.837590281D-07 Lambda=-7.60083747D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07725283 RMS(Int)= 0.00315463 Iteration 2 RMS(Cart)= 0.00386385 RMS(Int)= 0.00097095 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00097095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08241 -0.00001 0.00000 -0.00091 -0.00091 2.08149 R2 2.63901 0.00102 0.00000 0.00335 0.00395 2.64295 R3 2.60716 0.00301 0.00000 0.01264 0.01325 2.62041 R4 2.08228 -0.00009 0.00000 0.00070 0.00070 2.08297 R5 2.61666 -0.00295 0.00000 -0.01615 -0.01612 2.60053 R6 2.07719 -0.00017 0.00000 0.00048 0.00048 2.07767 R7 2.08008 -0.00028 0.00000 -0.00032 -0.00032 2.07976 R8 4.02169 -0.00065 0.00000 -0.03186 -0.03198 3.98971 R9 2.07572 0.00030 0.00000 0.00159 0.00159 2.07731 R10 2.08034 0.00034 0.00000 0.00155 0.00155 2.08189 R11 3.99056 -0.00044 0.00000 0.02158 0.02130 4.01185 R12 2.07853 -0.00011 0.00000 -0.00151 -0.00151 2.07702 R13 2.07923 -0.00008 0.00000 0.00020 0.00020 2.07943 R14 2.61681 -0.00163 0.00000 -0.01005 -0.01067 2.60615 R15 2.07797 -0.00001 0.00000 0.00138 0.00138 2.07935 R16 2.07867 -0.00022 0.00000 0.00065 0.00065 2.07932 A1 2.06682 0.00013 0.00000 -0.00058 -0.00062 2.06621 A2 2.08936 0.00028 0.00000 -0.00046 -0.00040 2.08896 A3 2.11137 -0.00039 0.00000 0.00560 0.00513 2.11651 A4 2.06625 0.00003 0.00000 -0.00369 -0.00329 2.06296 A5 2.11560 0.00031 0.00000 0.00737 0.00634 2.12194 A6 2.08781 -0.00035 0.00000 -0.00441 -0.00388 2.08393 A7 2.09068 -0.00025 0.00000 0.00167 0.00216 2.09284 A8 2.11886 0.00022 0.00000 -0.00058 -0.00094 2.11792 A9 1.74366 0.00014 0.00000 -0.00997 -0.01155 1.73211 A10 1.99940 0.00019 0.00000 0.00524 0.00514 2.00454 A11 1.77425 -0.00002 0.00000 -0.00187 -0.00073 1.77352 A12 1.55124 -0.00050 0.00000 -0.00320 -0.00321 1.54803 A13 2.09858 0.00036 0.00000 -0.00180 -0.00157 2.09700 A14 2.11270 -0.00016 0.00000 -0.00020 -0.00003 2.11267 A15 1.72724 -0.00088 0.00000 0.00735 0.00503 1.73228 A16 2.00134 -0.00013 0.00000 0.00131 0.00119 2.00253 A17 1.78155 0.00021 0.00000 -0.00847 -0.00697 1.77458 A18 1.55122 0.00052 0.00000 0.00269 0.00293 1.55415 A19 1.61585 -0.00007 0.00000 -0.04071 -0.03913 1.57672 A20 1.56661 -0.00050 0.00000 -0.00425 -0.00199 1.56462 A21 1.90585 0.00039 0.00000 0.02348 0.01891 1.92476 A22 2.01108 0.00001 0.00000 0.00234 0.00182 2.01290 A23 2.08768 -0.00006 0.00000 0.01248 0.01312 2.10079 A24 2.09826 0.00012 0.00000 -0.00636 -0.00624 2.09202 A25 1.92460 0.00035 0.00000 -0.00020 -0.00465 1.91994 A26 1.55318 -0.00007 0.00000 0.03795 0.04011 1.59329 A27 1.59528 -0.00012 0.00000 -0.02212 -0.02066 1.57462 A28 2.09643 0.00014 0.00000 -0.00410 -0.00429 2.09214 A29 2.09340 -0.00027 0.00000 0.00021 0.00071 2.09411 A30 2.01308 0.00007 0.00000 -0.00260 -0.00261 2.01047 D1 -0.00508 -0.00004 0.00000 0.01478 0.01477 0.00969 D2 -2.97002 0.00010 0.00000 0.01999 0.02051 -2.94952 D3 2.94693 0.00016 0.00000 0.04203 0.04134 2.98827 D4 -0.01801 0.00030 0.00000 0.04724 0.04707 0.02906 D5 -0.02046 0.00049 0.00000 0.04470 0.04500 0.02454 D6 -2.74635 0.00033 0.00000 0.04634 0.04589 -2.70046 D7 1.89416 0.00029 0.00000 0.03867 0.03932 1.93348 D8 -2.97005 0.00030 0.00000 0.01710 0.01811 -2.95195 D9 0.58725 0.00015 0.00000 0.01874 0.01899 0.60624 D10 -1.05543 0.00010 0.00000 0.01107 0.01242 -1.04301 D11 2.94500 -0.00024 0.00000 -0.00835 -0.00908 2.93592 D12 -0.62298 0.00024 0.00000 0.01017 0.00993 -0.61305 D13 1.03124 -0.00021 0.00000 -0.00004 -0.00131 1.02993 D14 -0.01779 -0.00014 0.00000 -0.00317 -0.00336 -0.02115 D15 2.69741 0.00034 0.00000 0.01535 0.01566 2.71307 D16 -1.93155 -0.00011 0.00000 0.00515 0.00442 -1.92713 D17 -0.81387 -0.00056 0.00000 -0.12927 -0.12870 -0.94257 D18 1.31372 -0.00037 0.00000 -0.11768 -0.11702 1.19670 D19 -2.95665 -0.00030 0.00000 -0.11939 -0.11915 -3.07580 D20 -2.96816 -0.00033 0.00000 -0.12681 -0.12665 -3.09480 D21 -0.84057 -0.00014 0.00000 -0.11521 -0.11496 -0.95553 D22 1.17225 -0.00007 0.00000 -0.11693 -0.11709 1.05516 D23 1.31035 -0.00041 0.00000 -0.13133 -0.13116 1.17919 D24 -2.84524 -0.00022 0.00000 -0.11973 -0.11948 -2.96472 D25 -0.83243 -0.00016 0.00000 -0.12145 -0.12161 -0.95404 D26 -1.14374 -0.00042 0.00000 -0.14460 -0.14437 -1.28811 D27 3.12809 -0.00040 0.00000 -0.14606 -0.14589 2.98220 D28 0.99690 -0.00041 0.00000 -0.14247 -0.14242 0.85448 D29 1.01557 -0.00029 0.00000 -0.14670 -0.14657 0.86899 D30 -0.99579 -0.00027 0.00000 -0.14815 -0.14809 -1.14388 D31 -3.12698 -0.00027 0.00000 -0.14456 -0.14462 3.01159 D32 3.02279 -0.00028 0.00000 -0.14540 -0.14524 2.87754 D33 1.01143 -0.00026 0.00000 -0.14686 -0.14676 0.86467 D34 -1.11976 -0.00027 0.00000 -0.14327 -0.14329 -1.26305 D35 -0.10476 -0.00025 0.00000 0.15687 0.15750 0.05274 D36 -1.86930 -0.00046 0.00000 0.11136 0.11228 -1.75703 D37 1.71136 -0.00030 0.00000 0.12881 0.12862 1.83997 D38 1.72158 -0.00010 0.00000 0.12794 0.12770 1.84928 D39 -0.04296 -0.00031 0.00000 0.08243 0.08248 0.03952 D40 -2.74549 -0.00016 0.00000 0.09988 0.09882 -2.64667 D41 -1.87455 0.00006 0.00000 0.14959 0.15046 -1.72409 D42 2.64409 -0.00014 0.00000 0.10408 0.10523 2.74933 D43 -0.05843 0.00001 0.00000 0.12152 0.12158 0.06314 Item Value Threshold Converged? Maximum Force 0.003011 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.273090 0.001800 NO RMS Displacement 0.077038 0.001200 NO Predicted change in Energy=-5.585574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688653 -0.921513 -0.301314 2 1 0 1.196649 -1.594713 -1.009834 3 6 0 -0.709612 -0.920473 -0.271201 4 1 0 -1.245761 -1.601293 -0.952381 5 6 0 -1.414881 0.040136 0.416985 6 1 0 -2.500135 0.135055 0.268607 7 1 0 -1.039027 0.458613 1.362946 8 6 0 1.424152 0.028402 0.391166 9 1 0 2.505208 0.124558 0.216635 10 1 0 1.077136 0.419642 1.360818 11 6 0 0.680327 1.783661 -0.543095 12 1 0 1.259709 1.555050 -1.448688 13 1 0 1.202153 2.396109 0.207544 14 6 0 -0.698278 1.761521 -0.573343 15 1 0 -1.221641 1.477427 -1.498620 16 1 0 -1.273702 2.400952 0.112764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101479 0.000000 3 C 1.398590 2.152675 0.000000 4 H 2.151267 2.443094 1.102261 0.000000 5 C 2.421896 3.395383 1.376144 2.144307 0.000000 6 H 3.407275 4.276999 2.147441 2.465598 1.099456 7 H 2.767561 3.852853 2.163522 3.105913 1.100561 8 C 1.386661 2.156168 2.427353 3.404330 2.839175 9 H 2.159261 2.484440 3.415427 4.291262 3.926113 10 H 2.170784 3.113182 2.766200 3.851093 2.691653 11 C 2.715971 3.449325 3.052572 3.916024 2.889901 12 H 2.788537 3.180814 3.375340 4.060321 3.595711 13 H 3.395473 4.172373 3.857947 4.828761 3.527512 14 C 3.032533 3.878863 2.698983 3.428109 2.111264 15 H 3.292063 3.940187 2.742016 3.126895 2.402642 16 H 3.880860 4.829926 3.390794 4.141651 2.384520 6 7 8 9 10 6 H 0.000000 7 H 1.853944 0.000000 8 C 3.927649 2.682664 0.000000 9 H 5.005624 3.739949 1.099267 0.000000 10 H 3.751104 2.116522 1.101687 1.853543 0.000000 11 C 3.673160 2.888758 2.122982 2.580698 2.375477 12 H 4.370574 3.793633 2.396406 2.524059 3.035756 13 H 4.338552 3.179895 2.385170 2.618775 2.291745 14 C 2.569233 2.358579 2.904942 3.683210 2.948510 15 H 2.561172 3.043007 3.559661 4.319925 3.818333 16 H 2.581223 2.321790 3.603458 4.412812 3.318082 11 12 13 14 15 11 C 0.000000 12 H 1.099111 0.000000 13 H 1.100388 1.858440 0.000000 14 C 1.379115 2.154664 2.150378 0.000000 15 H 2.150416 2.483066 3.103184 1.100344 0.000000 16 H 2.151610 3.093841 2.477673 1.100329 1.858001 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 1.249729 0.699081 -0.296947 2 1 0 1.837171 1.211517 -1.075134 3 6 0 1.257533 -0.699243 -0.270756 4 1 0 1.859694 -1.230969 -1.025506 5 6 0 0.382987 -1.410107 0.518935 6 1 0 0.276253 -2.495406 0.379160 7 1 0 0.071852 -1.038183 1.506914 8 6 0 0.380665 1.429002 0.499778 9 1 0 0.261309 2.510043 0.340116 10 1 0 0.102076 1.078123 1.506251 11 6 0 -1.465437 0.679979 -0.233656 12 1 0 -1.342166 1.262393 -1.157585 13 1 0 -1.991807 1.197510 0.582402 14 6 0 -1.441450 -0.698448 -0.269992 15 1 0 -1.260950 -1.218489 -1.222742 16 1 0 -1.997589 -1.278119 0.481949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3677500 3.8714384 2.4533014 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 142.2156076265 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.003187 0.000158 0.009578 Ang= 1.16 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) = 0.111868373584 A.U. after 13 cycles NFock= 12 Conv=0.77D-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 0.002254694 0.003089299 0.004403354 2 1 0.000085169 0.000320567 -0.000163579 3 6 0.004752547 -0.004612887 -0.004328526 4 1 0.000220410 -0.000128836 -0.000397104 5 6 -0.002959295 0.004330702 0.003683939 6 1 0.000000581 -0.000059472 0.000502301 7 1 -0.000037999 0.000039646 0.000515050 8 6 -0.003891446 -0.003991158 -0.002600194 9 1 -0.000634329 -0.000252558 -0.000153494 10 1 -0.000087361 -0.000091312 -0.000907341 11 6 0.004542208 -0.000213541 0.001304141 12 1 0.000022198 -0.000425830 -0.000206845 13 1 0.000177408 0.000973585 -0.000620568 14 6 -0.004104771 0.000974420 -0.001525841 15 1 -0.000078781 0.000497070 0.000016750 16 1 -0.000261232 -0.000449695 0.000477956 ------------------------------------------------------------------- Cartesian Forces: Max 0.004752547 RMS 0.002153462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006705975 RMS 0.001157980 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 18 19 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.10753 0.00162 0.00692 0.01073 0.01622 Eigenvalues --- 0.01738 0.01927 0.02049 0.02472 0.02602 Eigenvalues --- 0.03121 0.03272 0.03402 0.04016 0.04410 Eigenvalues --- 0.04722 0.04812 0.05477 0.05619 0.06270 Eigenvalues --- 0.06336 0.06582 0.07010 0.08906 0.10669 Eigenvalues --- 0.10773 0.12158 0.14165 0.30325 0.30448 Eigenvalues --- 0.30526 0.30561 0.31586 0.32207 0.32562 Eigenvalues --- 0.33536 0.35834 0.36174 0.40258 0.43402 Eigenvalues --- 0.49302 0.80024 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D42 D15 1 0.62836 0.58890 -0.19456 0.15338 0.14200 D40 D12 D6 R3 D9 1 -0.13244 0.13038 -0.12953 -0.12143 -0.11856 RFO step: Lambda0=1.323352190D-06 Lambda=-4.15619695D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02241360 RMS(Int)= 0.00027811 Iteration 2 RMS(Cart)= 0.00032236 RMS(Int)= 0.00007387 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08149 -0.00005 0.00000 0.00074 0.00074 2.08224 R2 2.64295 -0.00164 0.00000 -0.00173 -0.00171 2.64124 R3 2.62041 -0.00587 0.00000 -0.01047 -0.01042 2.60999 R4 2.08297 0.00022 0.00000 -0.00092 -0.00092 2.08205 R5 2.60053 0.00671 0.00000 0.01233 0.01229 2.61282 R6 2.07767 -0.00007 0.00000 -0.00103 -0.00103 2.07664 R7 2.07976 0.00044 0.00000 0.00045 0.00045 2.08021 R8 3.98971 0.00065 0.00000 0.01178 0.01179 4.00150 R9 2.07731 -0.00062 0.00000 -0.00059 -0.00059 2.07672 R10 2.08189 -0.00080 0.00000 -0.00194 -0.00194 2.07994 R11 4.01185 0.00040 0.00000 -0.00392 -0.00394 4.00792 R12 2.07702 0.00027 0.00000 0.00093 0.00093 2.07795 R13 2.07943 0.00020 0.00000 -0.00017 -0.00017 2.07926 R14 2.60615 0.00407 0.00000 0.00749 0.00747 2.61362 R15 2.07935 -0.00010 0.00000 -0.00144 -0.00144 2.07791 R16 2.07932 0.00017 0.00000 -0.00037 -0.00037 2.07895 A1 2.06621 -0.00016 0.00000 -0.00041 -0.00044 2.06576 A2 2.08896 -0.00056 0.00000 -0.00133 -0.00136 2.08760 A3 2.11651 0.00071 0.00000 -0.00031 -0.00035 2.11616 A4 2.06296 0.00018 0.00000 0.00363 0.00368 2.06663 A5 2.12194 -0.00099 0.00000 -0.00729 -0.00741 2.11453 A6 2.08393 0.00086 0.00000 0.00426 0.00432 2.08825 A7 2.09284 0.00045 0.00000 0.00036 0.00040 2.09324 A8 2.11792 -0.00034 0.00000 -0.00045 -0.00049 2.11743 A9 1.73211 -0.00016 0.00000 0.00319 0.00307 1.73518 A10 2.00454 -0.00021 0.00000 -0.00246 -0.00247 2.00207 A11 1.77352 -0.00018 0.00000 -0.00027 -0.00018 1.77334 A12 1.54803 0.00056 0.00000 0.00342 0.00342 1.55145 A13 2.09700 -0.00084 0.00000 -0.00322 -0.00323 2.09377 A14 2.11267 0.00037 0.00000 0.00499 0.00503 2.11770 A15 1.73228 0.00188 0.00000 0.00422 0.00403 1.73631 A16 2.00253 0.00033 0.00000 -0.00049 -0.00051 2.00202 A17 1.77458 -0.00078 0.00000 -0.00244 -0.00229 1.77228 A18 1.55415 -0.00075 0.00000 -0.00486 -0.00486 1.54929 A19 1.57672 -0.00024 0.00000 0.00673 0.00679 1.58352 A20 1.56462 0.00109 0.00000 0.00920 0.00938 1.57400 A21 1.92476 -0.00061 0.00000 -0.00479 -0.00509 1.91967 A22 2.01290 -0.00005 0.00000 -0.00046 -0.00054 2.01236 A23 2.10079 0.00026 0.00000 -0.00494 -0.00488 2.09591 A24 2.09202 -0.00028 0.00000 0.00105 0.00103 2.09305 A25 1.91994 -0.00109 0.00000 -0.00131 -0.00158 1.91836 A26 1.59329 0.00093 0.00000 -0.00378 -0.00360 1.58968 A27 1.57462 -0.00020 0.00000 -0.00322 -0.00316 1.57146 A28 2.09214 -0.00013 0.00000 0.00214 0.00212 2.09426 A29 2.09411 0.00046 0.00000 -0.00022 -0.00018 2.09393 A30 2.01047 -0.00015 0.00000 0.00176 0.00173 2.01220 D1 0.00969 0.00013 0.00000 -0.00573 -0.00572 0.00397 D2 -2.94952 -0.00028 0.00000 -0.00998 -0.00992 -2.95943 D3 2.98827 -0.00003 0.00000 -0.02022 -0.02028 2.96799 D4 0.02906 -0.00044 0.00000 -0.02447 -0.02448 0.00458 D5 0.02454 -0.00035 0.00000 -0.01142 -0.01139 0.01315 D6 -2.70046 -0.00001 0.00000 -0.01487 -0.01490 -2.71536 D7 1.93348 -0.00035 0.00000 -0.01276 -0.01269 1.92079 D8 -2.95195 -0.00023 0.00000 0.00317 0.00327 -2.94868 D9 0.60624 0.00011 0.00000 -0.00028 -0.00024 0.60600 D10 -1.04301 -0.00023 0.00000 0.00183 0.00197 -1.04104 D11 2.93592 0.00060 0.00000 0.01327 0.01320 2.94912 D12 -0.61305 0.00025 0.00000 0.00538 0.00535 -0.60770 D13 1.02993 0.00075 0.00000 0.01134 0.01123 1.04116 D14 -0.02115 0.00026 0.00000 0.00905 0.00904 -0.01211 D15 2.71307 -0.00009 0.00000 0.00116 0.00119 2.71426 D16 -1.92713 0.00041 0.00000 0.00712 0.00706 -1.92007 D17 -0.94257 0.00046 0.00000 0.02895 0.02900 -0.91358 D18 1.19670 0.00045 0.00000 0.02926 0.02931 1.22601 D19 -3.07580 0.00031 0.00000 0.03089 0.03092 -3.04488 D20 -3.09480 0.00009 0.00000 0.02753 0.02754 -3.06726 D21 -0.95553 0.00008 0.00000 0.02784 0.02785 -0.92768 D22 1.05516 -0.00006 0.00000 0.02947 0.02947 1.08463 D23 1.17919 0.00020 0.00000 0.02933 0.02935 1.20853 D24 -2.96472 0.00019 0.00000 0.02964 0.02966 -2.93507 D25 -0.95404 0.00004 0.00000 0.03127 0.03127 -0.92277 D26 -1.28811 0.00055 0.00000 0.04178 0.04184 -1.24627 D27 2.98220 0.00060 0.00000 0.04224 0.04227 3.02447 D28 0.85448 0.00058 0.00000 0.03819 0.03825 0.89273 D29 0.86899 0.00006 0.00000 0.03902 0.03904 0.90803 D30 -1.14388 0.00011 0.00000 0.03947 0.03946 -1.10442 D31 3.01159 0.00008 0.00000 0.03543 0.03545 3.04703 D32 2.87754 0.00016 0.00000 0.03726 0.03729 2.91483 D33 0.86467 0.00021 0.00000 0.03771 0.03771 0.90239 D34 -1.26305 0.00019 0.00000 0.03366 0.03370 -1.22935 D35 0.05274 0.00090 0.00000 -0.04026 -0.04015 0.01259 D36 -1.75703 0.00054 0.00000 -0.03570 -0.03561 -1.79263 D37 1.83997 0.00014 0.00000 -0.04529 -0.04527 1.79470 D38 1.84928 0.00031 0.00000 -0.03755 -0.03753 1.81176 D39 0.03952 -0.00006 0.00000 -0.03299 -0.03298 0.00653 D40 -2.64667 -0.00045 0.00000 -0.04258 -0.04265 -2.68932 D41 -1.72409 0.00009 0.00000 -0.04916 -0.04906 -1.77316 D42 2.74933 -0.00028 0.00000 -0.04460 -0.04452 2.70481 D43 0.06314 -0.00067 0.00000 -0.05419 -0.05419 0.00896 Item Value Threshold Converged? Maximum Force 0.006706 0.000450 NO RMS Force 0.001158 0.000300 NO Maximum Displacement 0.080723 0.001800 NO RMS Displacement 0.022443 0.001200 NO Predicted change in Energy=-2.156527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693711 -0.924403 -0.290378 2 1 0 1.213863 -1.595122 -0.993016 3 6 0 -0.703954 -0.925166 -0.283191 4 1 0 -1.231351 -1.598854 -0.977379 5 6 0 -1.416205 0.034459 0.412173 6 1 0 -2.500659 0.128752 0.261592 7 1 0 -1.046857 0.442130 1.365667 8 6 0 1.413190 0.030848 0.400574 9 1 0 2.495898 0.126338 0.238319 10 1 0 1.054186 0.435498 1.359128 11 6 0 0.684816 1.777407 -0.557142 12 1 0 1.240001 1.524301 -1.471931 13 1 0 1.229004 2.404520 0.164827 14 6 0 -0.698235 1.772269 -0.561660 15 1 0 -1.243929 1.508845 -1.479217 16 1 0 -1.252529 2.401314 0.150625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101872 0.000000 3 C 1.397684 2.151909 0.000000 4 H 2.152375 2.445267 1.101772 0.000000 5 C 2.421723 3.398139 1.382647 2.152380 0.000000 6 H 3.408491 4.282927 2.153064 2.476049 1.098912 7 H 2.763960 3.850277 2.169288 3.112799 1.100801 8 C 1.381148 2.150721 2.421527 3.398276 2.829421 9 H 2.152082 2.474515 3.408326 4.283292 3.917041 10 H 2.167981 3.111510 2.763996 3.849875 2.675890 11 C 2.714962 3.441486 3.050841 3.904796 2.896848 12 H 2.773202 3.156080 3.345437 4.013260 3.581187 13 H 3.402275 4.163888 3.876062 4.835802 3.560267 14 C 3.046826 3.896346 2.711777 3.438241 2.117502 15 H 3.329938 3.988954 2.765224 3.147982 2.404340 16 H 3.878496 4.833477 3.399206 4.156222 2.386880 6 7 8 9 10 6 H 0.000000 7 H 1.852222 0.000000 8 C 3.917540 2.674395 0.000000 9 H 4.996612 3.731186 1.098955 0.000000 10 H 3.733043 2.101065 1.100659 1.852113 0.000000 11 C 3.679082 2.911847 2.120899 2.576587 2.368384 12 H 4.352608 3.801681 2.401389 2.540971 3.038900 13 H 4.370226 3.236130 2.392450 2.607783 2.309538 14 C 2.574418 2.367572 2.901130 3.681242 2.923588 15 H 2.552341 3.044681 3.574685 4.341378 3.806523 16 H 2.595126 2.314526 3.575981 4.385648 3.262798 11 12 13 14 15 11 C 0.000000 12 H 1.099605 0.000000 13 H 1.100296 1.858463 0.000000 14 C 1.383068 2.155653 2.154478 0.000000 15 H 2.154625 2.483989 3.101695 1.099584 0.000000 16 H 2.154878 3.100733 2.481576 1.100132 1.858214 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 1.259116 0.692701 -0.287168 2 1 0 1.848906 1.212008 -1.059559 3 6 0 1.253823 -0.704969 -0.283809 4 1 0 1.842372 -1.233234 -1.050911 5 6 0 0.375209 -1.415026 0.513417 6 1 0 0.259221 -2.498553 0.371558 7 1 0 0.079431 -1.046851 1.507763 8 6 0 0.391379 1.414345 0.508968 9 1 0 0.283525 2.497990 0.361376 10 1 0 0.095598 1.054151 1.506076 11 6 0 -1.455555 0.697028 -0.247673 12 1 0 -1.304453 1.253955 -1.183692 13 1 0 -1.994613 1.241783 0.541826 14 6 0 -1.457749 -0.686010 -0.256399 15 1 0 -1.302112 -1.229984 -1.199243 16 1 0 -2.005211 -1.239681 0.520791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766856 3.8556792 2.4517901 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 142.1825402636 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000908 -0.000230 0.004385 Ang= -0.51 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) = 0.111660681896 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 -0.000699601 -0.000420356 -0.000355463 2 1 -0.000008899 -0.000079773 -0.000004459 3 6 0.000005000 0.000757040 0.000425773 4 1 -0.000004834 0.000040652 -0.000012877 5 6 0.000288119 -0.000579256 -0.000397075 6 1 -0.000033347 -0.000029768 0.000023385 7 1 0.000135765 -0.000120944 -0.000069484 8 6 0.000444640 0.000592155 0.000303999 9 1 0.000031788 -0.000013333 0.000056006 10 1 -0.000153007 -0.000048060 0.000027230 11 6 -0.000129700 -0.000060491 0.000100660 12 1 -0.000083324 -0.000058222 0.000029738 13 1 0.000035206 0.000032778 -0.000123024 14 6 0.000257373 -0.000101157 -0.000023546 15 1 -0.000033100 -0.000000292 -0.000019779 16 1 -0.000052079 0.000089027 0.000038917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757040 RMS 0.000249724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847231 RMS 0.000132888 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 18 19 20 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.10843 0.00029 0.00915 0.01158 0.01636 Eigenvalues --- 0.01719 0.01858 0.02053 0.02466 0.02605 Eigenvalues --- 0.03126 0.03249 0.03425 0.04008 0.04425 Eigenvalues --- 0.04766 0.04846 0.05496 0.05627 0.06258 Eigenvalues --- 0.06339 0.06587 0.07014 0.08967 0.10642 Eigenvalues --- 0.10776 0.12188 0.14187 0.30326 0.30450 Eigenvalues --- 0.30530 0.30562 0.31613 0.32215 0.32594 Eigenvalues --- 0.33538 0.35835 0.36186 0.40311 0.43549 Eigenvalues --- 0.49897 0.80144 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D42 D15 1 0.62754 0.59054 -0.19702 0.15583 0.13956 D40 D12 D6 R5 R3 1 -0.13193 0.13059 -0.12199 -0.11903 -0.11806 RFO step: Lambda0=1.804054540D-08 Lambda=-6.45160862D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04488091 RMS(Int)= 0.00106175 Iteration 2 RMS(Cart)= 0.00131181 RMS(Int)= 0.00034612 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00034612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08224 0.00005 0.00000 -0.00043 -0.00043 2.08181 R2 2.64124 -0.00036 0.00000 -0.00241 -0.00216 2.63908 R3 2.60999 0.00060 0.00000 0.01162 0.01172 2.62171 R4 2.08205 -0.00001 0.00000 0.00086 0.00086 2.08291 R5 2.61282 -0.00085 0.00000 -0.00857 -0.00842 2.60441 R6 2.07664 0.00003 0.00000 -0.00003 -0.00003 2.07661 R7 2.08021 -0.00006 0.00000 -0.00046 -0.00046 2.07976 R8 4.00150 0.00000 0.00000 0.02745 0.02736 4.02886 R9 2.07672 0.00002 0.00000 -0.00049 -0.00049 2.07623 R10 2.07994 0.00006 0.00000 0.00033 0.00033 2.08027 R11 4.00792 -0.00010 0.00000 -0.02164 -0.02172 3.98619 R12 2.07795 -0.00005 0.00000 0.00014 0.00014 2.07810 R13 2.07926 -0.00004 0.00000 -0.00044 -0.00044 2.07882 R14 2.61362 -0.00020 0.00000 -0.00237 -0.00262 2.61100 R15 2.07791 0.00003 0.00000 -0.00006 -0.00006 2.07785 R16 2.07895 0.00010 0.00000 0.00060 0.00060 2.07955 A1 2.06576 0.00001 0.00000 0.00332 0.00339 2.06916 A2 2.08760 0.00008 0.00000 0.00048 0.00060 2.08820 A3 2.11616 -0.00009 0.00000 -0.00309 -0.00332 2.11284 A4 2.06663 -0.00006 0.00000 -0.00244 -0.00244 2.06420 A5 2.11453 0.00017 0.00000 0.00656 0.00638 2.12091 A6 2.08825 -0.00010 0.00000 -0.00161 -0.00157 2.08668 A7 2.09324 -0.00001 0.00000 0.00209 0.00220 2.09544 A8 2.11743 -0.00007 0.00000 -0.00441 -0.00442 2.11301 A9 1.73518 -0.00001 0.00000 0.00206 0.00135 1.73652 A10 2.00207 0.00006 0.00000 0.00377 0.00374 2.00581 A11 1.77334 0.00000 0.00000 0.00291 0.00338 1.77672 A12 1.55145 0.00006 0.00000 -0.00927 -0.00922 1.54223 A13 2.09377 0.00006 0.00000 -0.00065 -0.00050 2.09328 A14 2.11770 -0.00008 0.00000 -0.00497 -0.00499 2.11271 A15 1.73631 -0.00017 0.00000 -0.00745 -0.00811 1.72819 A16 2.00202 0.00003 0.00000 0.00383 0.00376 2.00579 A17 1.77228 0.00007 0.00000 0.00245 0.00290 1.77518 A18 1.54929 0.00009 0.00000 0.01020 0.01022 1.55950 A19 1.58352 0.00005 0.00000 0.01892 0.01964 1.60315 A20 1.57400 -0.00001 0.00000 -0.00833 -0.00765 1.56635 A21 1.91967 -0.00003 0.00000 -0.00264 -0.00429 1.91538 A22 2.01236 0.00000 0.00000 0.00011 0.00006 2.01242 A23 2.09591 -0.00004 0.00000 -0.00644 -0.00638 2.08953 A24 2.09305 0.00004 0.00000 0.00313 0.00326 2.09632 A25 1.91836 0.00001 0.00000 0.00542 0.00376 1.92212 A26 1.58968 -0.00010 0.00000 -0.03043 -0.02972 1.55996 A27 1.57146 0.00010 0.00000 0.01669 0.01737 1.58883 A28 2.09426 0.00007 0.00000 0.00638 0.00642 2.10068 A29 2.09393 -0.00007 0.00000 -0.00219 -0.00216 2.09177 A30 2.01220 -0.00001 0.00000 -0.00096 -0.00091 2.01130 D1 0.00397 -0.00004 0.00000 -0.02518 -0.02518 -0.02120 D2 -2.95943 -0.00009 0.00000 -0.04115 -0.04093 -3.00036 D3 2.96799 0.00000 0.00000 -0.02051 -0.02070 2.94729 D4 0.00458 -0.00006 0.00000 -0.03648 -0.03646 -0.03188 D5 0.01315 0.00000 0.00000 0.00782 0.00790 0.02105 D6 -2.71536 -0.00003 0.00000 0.01198 0.01186 -2.70350 D7 1.92079 -0.00001 0.00000 0.00555 0.00581 1.92659 D8 -2.94868 -0.00003 0.00000 0.00281 0.00310 -2.94558 D9 0.60600 -0.00006 0.00000 0.00697 0.00706 0.61306 D10 -1.04104 -0.00004 0.00000 0.00055 0.00101 -1.04003 D11 2.94912 0.00007 0.00000 0.00675 0.00644 2.95557 D12 -0.60770 0.00004 0.00000 0.01173 0.01165 -0.59605 D13 1.04116 0.00008 0.00000 0.00104 0.00059 1.04175 D14 -0.01211 0.00001 0.00000 -0.00935 -0.00944 -0.02155 D15 2.71426 -0.00002 0.00000 -0.00437 -0.00423 2.71002 D16 -1.92007 0.00002 0.00000 -0.01506 -0.01529 -1.93536 D17 -0.91358 -0.00005 0.00000 0.08066 0.08071 -0.83287 D18 1.22601 -0.00001 0.00000 0.07556 0.07569 1.30170 D19 -3.04488 -0.00002 0.00000 0.07466 0.07458 -2.97030 D20 -3.06726 -0.00004 0.00000 0.07670 0.07672 -2.99054 D21 -0.92768 0.00000 0.00000 0.07161 0.07170 -0.85598 D22 1.08463 -0.00001 0.00000 0.07070 0.07058 1.15521 D23 1.20853 -0.00011 0.00000 0.07464 0.07465 1.28319 D24 -2.93507 -0.00007 0.00000 0.06954 0.06963 -2.86543 D25 -0.92277 -0.00008 0.00000 0.06864 0.06852 -0.85425 D26 -1.24627 0.00000 0.00000 0.07858 0.07845 -1.16782 D27 3.02447 0.00000 0.00000 0.07842 0.07839 3.10285 D28 0.89273 -0.00003 0.00000 0.07922 0.07907 0.97180 D29 0.90803 0.00002 0.00000 0.07606 0.07601 0.98404 D30 -1.10442 0.00003 0.00000 0.07590 0.07594 -1.02847 D31 3.04703 0.00000 0.00000 0.07669 0.07663 3.12366 D32 2.91483 0.00007 0.00000 0.08235 0.08233 2.99717 D33 0.90239 0.00008 0.00000 0.08219 0.08227 0.98466 D34 -1.22935 0.00005 0.00000 0.08298 0.08295 -1.14640 D35 0.01259 -0.00013 0.00000 -0.09722 -0.09723 -0.08465 D36 -1.79263 -0.00005 0.00000 -0.06575 -0.06552 -1.85815 D37 1.79470 -0.00003 0.00000 -0.07373 -0.07393 1.72077 D38 1.81176 -0.00010 0.00000 -0.07839 -0.07863 1.73313 D39 0.00653 -0.00002 0.00000 -0.04692 -0.04692 -0.04038 D40 -2.68932 0.00000 0.00000 -0.05490 -0.05532 -2.74464 D41 -1.77316 -0.00011 0.00000 -0.08655 -0.08638 -1.85953 D42 2.70481 -0.00004 0.00000 -0.05508 -0.05466 2.65015 D43 0.00896 -0.00001 0.00000 -0.06306 -0.06307 -0.05411 Item Value Threshold Converged? Maximum Force 0.000847 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.149602 0.001800 NO RMS Displacement 0.044863 0.001200 NO Predicted change in Energy=-3.650820D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701224 -0.921645 -0.278434 2 1 0 1.239111 -1.604723 -0.954971 3 6 0 -0.695128 -0.921902 -0.301381 4 1 0 -1.205442 -1.592639 -1.011728 5 6 0 -1.427315 0.016296 0.393676 6 1 0 -2.509234 0.106458 0.223707 7 1 0 -1.075059 0.410302 1.359028 8 6 0 1.405413 0.050005 0.417808 9 1 0 2.490719 0.147138 0.277079 10 1 0 1.021846 0.460261 1.364592 11 6 0 0.688673 1.761045 -0.586288 12 1 0 1.189845 1.466962 -1.519905 13 1 0 1.282599 2.398128 0.085661 14 6 0 -0.691522 1.791399 -0.529886 15 1 0 -1.289462 1.560161 -1.423200 16 1 0 -1.195319 2.415892 0.223229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101645 0.000000 3 C 1.396540 2.152836 0.000000 4 H 2.150193 2.445242 1.102226 0.000000 5 C 2.421186 3.399467 1.378193 2.147803 0.000000 6 H 3.408252 4.285734 2.150400 2.472469 1.098894 7 H 2.758722 3.843215 2.162423 3.106325 1.100559 8 C 1.387350 2.156456 2.423656 3.399767 2.833032 9 H 2.157124 2.480622 3.409850 4.283626 3.921951 10 H 2.170714 3.113156 2.762940 3.849949 2.671736 11 C 2.700326 3.430351 3.032207 3.875032 2.912368 12 H 2.735954 3.123592 3.277894 3.918776 3.551866 13 H 3.389905 4.136136 3.883787 4.829165 3.620998 14 C 3.059996 3.929591 2.722908 3.456588 2.131982 15 H 3.381225 4.077917 2.787892 3.180647 2.388213 16 H 3.871395 4.845612 3.415593 4.194466 2.416803 6 7 8 9 10 6 H 0.000000 7 H 1.854221 0.000000 8 C 3.919863 2.677397 0.000000 9 H 5.000403 3.735591 1.098693 0.000000 10 H 3.727643 2.097507 1.100834 1.854270 0.000000 11 C 3.690577 2.952882 2.109403 2.568553 2.368328 12 H 4.309796 3.812424 2.410180 2.581349 3.059738 13 H 4.432697 3.336385 2.374676 2.561865 2.336448 14 C 2.590561 2.371187 2.885778 3.671708 2.880383 15 H 2.512648 3.018101 3.596141 4.379194 3.784667 16 H 2.657040 2.308007 3.521235 4.328628 3.169073 11 12 13 14 15 11 C 0.000000 12 H 1.099682 0.000000 13 H 1.100062 1.858364 0.000000 14 C 1.381681 2.150567 2.155034 0.000000 15 H 2.157266 2.482942 3.097474 1.099551 0.000000 16 H 2.152573 3.102901 2.481797 1.100448 1.857920 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 1.236223 0.738723 -0.274259 2 1 0 1.824892 1.293239 -1.022324 3 6 0 1.271796 -0.657163 -0.297947 4 1 0 1.872872 -1.150878 -1.078879 5 6 0 0.437020 -1.412757 0.496813 6 1 0 0.357875 -2.497124 0.337279 7 1 0 0.143530 -1.068949 1.500253 8 6 0 0.329387 1.418076 0.526283 9 1 0 0.187789 2.500017 0.397911 10 1 0 0.037645 1.025847 1.512629 11 6 0 -1.462730 0.652941 -0.281470 12 1 0 -1.288119 1.159623 -1.241722 13 1 0 -2.036916 1.231052 0.457607 14 6 0 -1.449169 -0.727431 -0.222884 15 1 0 -1.302691 -1.321056 -1.136758 16 1 0 -1.972039 -1.246102 0.594780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3743704 3.8571905 2.4522284 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 142.1840443667 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.000645 0.000259 -0.016468 Ang= -1.89 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) = 0.111832448614 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 0.003599901 0.003816729 0.002738220 2 1 -0.000021493 0.000549652 -0.000286646 3 6 0.000899395 -0.003524370 -0.001279285 4 1 0.000076735 0.000002319 -0.000226726 5 6 -0.001212190 0.002839798 0.001898640 6 1 0.000122236 0.000322702 0.000098315 7 1 -0.000245882 0.000433045 0.000132349 8 6 -0.003241472 -0.004098895 -0.002878250 9 1 -0.000024719 -0.000229233 0.000100131 10 1 0.000135364 0.000081898 -0.000160182 11 6 0.000955586 -0.000020387 -0.000257755 12 1 0.000405408 0.000259798 -0.000128374 13 1 0.000070508 0.000040822 0.000328463 14 6 -0.001727113 -0.000032046 0.000215005 15 1 0.000320256 -0.000095014 -0.000107279 16 1 -0.000112520 -0.000346817 -0.000186626 ------------------------------------------------------------------- Cartesian Forces: Max 0.004098895 RMS 0.001473632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005260272 RMS 0.000751445 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 14 15 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10836 0.00157 0.00963 0.01199 0.01676 Eigenvalues --- 0.01787 0.01914 0.02091 0.02463 0.02629 Eigenvalues --- 0.03133 0.03257 0.03411 0.04051 0.04428 Eigenvalues --- 0.04766 0.04848 0.05533 0.05647 0.06284 Eigenvalues --- 0.06345 0.06597 0.07041 0.09010 0.10666 Eigenvalues --- 0.10811 0.12160 0.14214 0.30328 0.30451 Eigenvalues --- 0.30532 0.30564 0.31668 0.32268 0.32672 Eigenvalues --- 0.33541 0.35849 0.36215 0.40749 0.43565 Eigenvalues --- 0.51219 0.80204 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D42 D15 1 0.62839 0.58703 -0.19744 0.15696 0.13960 D40 D12 D6 R5 R3 1 -0.13174 0.13029 -0.12390 -0.12210 -0.11624 RFO step: Lambda0=2.150013123D-08 Lambda=-3.22720278D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03296047 RMS(Int)= 0.00056943 Iteration 2 RMS(Cart)= 0.00070492 RMS(Int)= 0.00018753 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00018753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08181 -0.00018 0.00000 0.00040 0.00040 2.08221 R2 2.63908 0.00069 0.00000 0.00161 0.00175 2.64083 R3 2.62171 -0.00526 0.00000 -0.01085 -0.01079 2.61093 R4 2.08291 0.00011 0.00000 -0.00066 -0.00066 2.08224 R5 2.60441 0.00357 0.00000 0.00671 0.00678 2.61119 R6 2.07661 -0.00011 0.00000 -0.00001 -0.00001 2.07660 R7 2.07976 0.00019 0.00000 0.00029 0.00029 2.08005 R8 4.02886 -0.00060 0.00000 -0.02214 -0.02219 4.00668 R9 2.07623 -0.00006 0.00000 0.00040 0.00040 2.07663 R10 2.08027 -0.00015 0.00000 -0.00001 -0.00001 2.08026 R11 3.98619 0.00026 0.00000 0.01739 0.01734 4.00354 R12 2.07810 0.00022 0.00000 -0.00008 -0.00008 2.07802 R13 2.07882 0.00026 0.00000 0.00033 0.00033 2.07915 R14 2.61100 0.00121 0.00000 0.00252 0.00238 2.61338 R15 2.07785 -0.00007 0.00000 0.00013 0.00013 2.07798 R16 2.07955 -0.00027 0.00000 -0.00046 -0.00046 2.07909 A1 2.06916 -0.00013 0.00000 -0.00300 -0.00296 2.06619 A2 2.08820 -0.00037 0.00000 0.00010 0.00015 2.08835 A3 2.11284 0.00051 0.00000 0.00242 0.00231 2.11515 A4 2.06420 0.00023 0.00000 0.00177 0.00177 2.06596 A5 2.12091 -0.00069 0.00000 -0.00503 -0.00516 2.11575 A6 2.08668 0.00041 0.00000 0.00122 0.00124 2.08792 A7 2.09544 0.00022 0.00000 -0.00163 -0.00157 2.09388 A8 2.11301 0.00016 0.00000 0.00348 0.00347 2.11648 A9 1.73652 -0.00025 0.00000 -0.00111 -0.00150 1.73503 A10 2.00581 -0.00023 0.00000 -0.00294 -0.00295 2.00286 A11 1.77672 -0.00013 0.00000 -0.00337 -0.00313 1.77360 A12 1.54223 0.00000 0.00000 0.00777 0.00779 1.55002 A13 2.09328 -0.00033 0.00000 0.00141 0.00148 2.09475 A14 2.11271 0.00018 0.00000 0.00285 0.00285 2.11555 A15 1.72819 0.00082 0.00000 0.00464 0.00429 1.73248 A16 2.00579 0.00003 0.00000 -0.00302 -0.00305 2.00274 A17 1.77518 -0.00029 0.00000 -0.00083 -0.00059 1.77459 A18 1.55950 -0.00023 0.00000 -0.00744 -0.00743 1.55208 A19 1.60315 -0.00031 0.00000 -0.01507 -0.01468 1.58847 A20 1.56635 0.00039 0.00000 0.00549 0.00585 1.57220 A21 1.91538 -0.00014 0.00000 0.00379 0.00289 1.91827 A22 2.01242 -0.00010 0.00000 -0.00062 -0.00065 2.01177 A23 2.08953 0.00035 0.00000 0.00462 0.00466 2.09419 A24 2.09632 -0.00023 0.00000 -0.00175 -0.00168 2.09463 A25 1.92212 -0.00025 0.00000 -0.00157 -0.00246 1.91966 A26 1.55996 0.00069 0.00000 0.02264 0.02303 1.58299 A27 1.58883 -0.00055 0.00000 -0.01366 -0.01328 1.57555 A28 2.10068 -0.00039 0.00000 -0.00572 -0.00573 2.09495 A29 2.09177 0.00042 0.00000 0.00192 0.00195 2.09372 A30 2.01130 0.00002 0.00000 0.00090 0.00094 2.01224 D1 -0.02120 0.00013 0.00000 0.01838 0.01839 -0.00282 D2 -3.00036 0.00042 0.00000 0.03268 0.03280 -2.96757 D3 2.94729 0.00014 0.00000 0.01523 0.01512 2.96241 D4 -0.03188 0.00043 0.00000 0.02952 0.02953 -0.00234 D5 0.02105 -0.00030 0.00000 -0.01012 -0.01008 0.01097 D6 -2.70350 0.00004 0.00000 -0.01288 -0.01295 -2.71645 D7 1.92659 -0.00022 0.00000 -0.00752 -0.00738 1.91921 D8 -2.94558 -0.00033 0.00000 -0.00663 -0.00647 -2.95205 D9 0.61306 0.00001 0.00000 -0.00939 -0.00934 0.60372 D10 -1.04003 -0.00026 0.00000 -0.00403 -0.00378 -1.04381 D11 2.95557 -0.00031 0.00000 -0.00543 -0.00559 2.94997 D12 -0.59605 0.00004 0.00000 -0.00920 -0.00925 -0.60530 D13 1.04175 -0.00007 0.00000 0.00005 -0.00019 1.04156 D14 -0.02155 0.00000 0.00000 0.00900 0.00896 -0.01259 D15 2.71002 0.00036 0.00000 0.00523 0.00530 2.71532 D16 -1.93536 0.00025 0.00000 0.01448 0.01436 -1.92100 D17 -0.83287 0.00016 0.00000 -0.06024 -0.06020 -0.89307 D18 1.30170 -0.00002 0.00000 -0.05714 -0.05705 1.24465 D19 -2.97030 0.00001 0.00000 -0.05586 -0.05590 -3.02620 D20 -2.99054 0.00006 0.00000 -0.05694 -0.05693 -3.04747 D21 -0.85598 -0.00012 0.00000 -0.05384 -0.05378 -0.90975 D22 1.15521 -0.00009 0.00000 -0.05255 -0.05262 1.10259 D23 1.28319 0.00031 0.00000 -0.05539 -0.05538 1.22780 D24 -2.86543 0.00012 0.00000 -0.05230 -0.05223 -2.91766 D25 -0.85425 0.00016 0.00000 -0.05101 -0.05108 -0.90532 D26 -1.16782 0.00007 0.00000 -0.05569 -0.05575 -1.22357 D27 3.10285 0.00016 0.00000 -0.05510 -0.05511 3.04774 D28 0.97180 0.00027 0.00000 -0.05635 -0.05642 0.91538 D29 0.98404 -0.00009 0.00000 -0.05282 -0.05284 0.93120 D30 -1.02847 0.00000 0.00000 -0.05223 -0.05220 -1.08067 D31 3.12366 0.00012 0.00000 -0.05348 -0.05351 3.07015 D32 2.99717 -0.00014 0.00000 -0.05765 -0.05766 2.93951 D33 0.98466 -0.00005 0.00000 -0.05706 -0.05702 0.92764 D34 -1.14640 0.00007 0.00000 -0.05831 -0.05832 -1.20472 D35 -0.08465 0.00093 0.00000 0.07166 0.07164 -0.01300 D36 -1.85815 0.00041 0.00000 0.04701 0.04714 -1.81101 D37 1.72077 0.00027 0.00000 0.05435 0.05424 1.77501 D38 1.73313 0.00062 0.00000 0.05760 0.05747 1.79059 D39 -0.04038 0.00010 0.00000 0.03295 0.03296 -0.00742 D40 -2.74464 -0.00004 0.00000 0.04029 0.04006 -2.70458 D41 -1.85953 0.00064 0.00000 0.06311 0.06320 -1.79633 D42 2.65015 0.00012 0.00000 0.03846 0.03869 2.68884 D43 -0.05411 -0.00002 0.00000 0.04580 0.04579 -0.00832 Item Value Threshold Converged? Maximum Force 0.005260 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 0.106518 0.001800 NO RMS Displacement 0.032953 0.001200 NO Predicted change in Energy=-1.749721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696295 -0.922419 -0.287867 2 1 0 1.220732 -1.594476 -0.986002 3 6 0 -0.701170 -0.923990 -0.287625 4 1 0 -1.224124 -1.595350 -0.987570 5 6 0 -1.418407 0.030065 0.408558 6 1 0 -2.502267 0.123520 0.253404 7 1 0 -1.053202 0.433984 1.365139 8 6 0 1.410844 0.035123 0.406011 9 1 0 2.494810 0.130602 0.252736 10 1 0 1.042940 0.440796 1.360944 11 6 0 0.685734 1.772475 -0.565691 12 1 0 1.226531 1.507313 -1.485710 13 1 0 1.244123 2.403238 0.142028 14 6 0 -0.697146 1.776386 -0.553509 15 1 0 -1.256262 1.521249 -1.465350 16 1 0 -1.238481 2.404621 0.169492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101856 0.000000 3 C 1.397466 2.151973 0.000000 4 H 2.151843 2.444856 1.101875 0.000000 5 C 2.421611 3.398380 1.381782 2.151486 0.000000 6 H 3.408484 4.283498 2.152659 2.475517 1.098889 7 H 2.762788 3.848804 2.167868 3.111696 1.100715 8 C 1.381642 2.151613 2.421081 3.397583 2.829257 9 H 2.153081 2.476619 3.408583 4.283426 3.917608 10 H 2.167279 3.111607 2.760859 3.847206 2.670950 11 C 2.709197 3.435003 3.044954 3.894584 2.900442 12 H 2.760358 3.141789 3.326059 3.985018 3.572984 13 H 3.397782 4.153880 3.878042 4.832902 3.576599 14 C 3.048900 3.902309 2.713437 3.440163 2.120243 15 H 3.342224 4.009117 2.770263 3.153173 2.400303 16 H 3.875788 4.834840 3.402545 4.163985 2.393333 6 7 8 9 10 6 H 0.000000 7 H 1.852601 0.000000 8 C 3.917083 2.674049 0.000000 9 H 4.997081 3.730666 1.098904 0.000000 10 H 3.727707 2.096158 1.100827 1.852639 0.000000 11 C 3.681483 2.922937 2.118580 2.576494 2.369153 12 H 4.340891 3.804807 2.404147 2.554615 3.045423 13 H 4.386907 3.263689 2.388609 2.596411 2.318925 14 C 2.577118 2.368550 2.897637 3.680654 2.911500 15 H 2.541711 3.038922 3.581064 4.353878 3.800217 16 H 2.609141 2.312425 3.562217 4.372134 3.237445 11 12 13 14 15 11 C 0.000000 12 H 1.099640 0.000000 13 H 1.100239 1.858096 0.000000 14 C 1.382939 2.154514 2.155282 0.000000 15 H 2.154960 2.482916 3.100563 1.099618 0.000000 16 H 2.154695 3.101797 2.482756 1.100207 1.858325 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 1.255372 0.698968 -0.284856 2 1 0 1.845166 1.224251 -1.053171 3 6 0 1.254620 -0.698494 -0.288124 4 1 0 1.841764 -1.220592 -1.060655 5 6 0 0.384090 -1.416178 0.509641 6 1 0 0.271896 -2.499506 0.363451 7 1 0 0.091395 -1.052857 1.506586 8 6 0 0.383514 1.413076 0.514425 9 1 0 0.273151 2.497561 0.375497 10 1 0 0.087663 1.043297 1.508183 11 6 0 -1.453671 0.692876 -0.256579 12 1 0 -1.293199 1.235654 -1.199366 13 1 0 -1.999539 1.250333 0.519176 14 6 0 -1.458497 -0.690024 -0.247329 15 1 0 -1.308904 -1.247161 -1.183480 16 1 0 -2.001969 -1.232329 0.540705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757379 3.8584841 2.4536973 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 142.1967638500 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.000400 -0.000410 0.014690 Ang= 1.68 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) = 0.111657548574 A.U. after 14 cycles NFock= 13 Conv=0.17D-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 -0.000082615 -0.000219163 -0.000105058 2 1 0.000003550 0.000033488 -0.000034055 3 6 -0.000073749 -0.000016603 -0.000027347 4 1 -0.000004018 -0.000008048 0.000002294 5 6 0.000026691 -0.000005630 0.000002194 6 1 -0.000011089 0.000022322 0.000041471 7 1 0.000035369 0.000002823 0.000000212 8 6 0.000081741 0.000096993 0.000181234 9 1 -0.000023283 0.000006220 -0.000020672 10 1 0.000033258 0.000049277 -0.000019694 11 6 -0.000063049 0.000083277 0.000010163 12 1 0.000017020 0.000020716 -0.000004369 13 1 -0.000025896 -0.000029016 0.000043123 14 6 0.000100705 0.000001604 -0.000039917 15 1 0.000015420 -0.000042417 0.000009202 16 1 -0.000030056 0.000004158 -0.000038782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219163 RMS 0.000058516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235775 RMS 0.000032633 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 14 15 17 18 19 20 21 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10805 0.00147 0.00983 0.01166 0.01677 Eigenvalues --- 0.01788 0.01881 0.02089 0.02423 0.02626 Eigenvalues --- 0.03123 0.03259 0.03423 0.04053 0.04451 Eigenvalues --- 0.04772 0.04859 0.05547 0.05661 0.06270 Eigenvalues --- 0.06349 0.06602 0.07063 0.09025 0.10671 Eigenvalues --- 0.10778 0.12188 0.14215 0.30328 0.30451 Eigenvalues --- 0.30533 0.30565 0.31678 0.32278 0.32691 Eigenvalues --- 0.33546 0.35850 0.36219 0.40775 0.43666 Eigenvalues --- 0.51577 0.80229 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D42 D15 1 0.62929 0.58610 -0.19683 0.15858 0.13969 D40 D12 D6 R5 R3 1 -0.13065 0.12961 -0.12387 -0.12049 -0.11448 RFO step: Lambda0=7.748500376D-09 Lambda=-7.64263905D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00754764 RMS(Int)= 0.00003016 Iteration 2 RMS(Cart)= 0.00003769 RMS(Int)= 0.00000956 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08221 0.00000 0.00000 -0.00010 -0.00010 2.08211 R2 2.64083 0.00002 0.00000 -0.00001 0.00000 2.64083 R3 2.61093 0.00024 0.00000 0.00151 0.00152 2.61244 R4 2.08224 0.00001 0.00000 -0.00006 -0.00006 2.08218 R5 2.61119 0.00001 0.00000 0.00003 0.00003 2.61122 R6 2.07660 0.00001 0.00000 0.00003 0.00003 2.07663 R7 2.08005 0.00001 0.00000 0.00017 0.00017 2.08022 R8 4.00668 0.00002 0.00000 -0.00187 -0.00187 4.00481 R9 2.07663 -0.00002 0.00000 -0.00007 -0.00007 2.07655 R10 2.08026 -0.00001 0.00000 -0.00028 -0.00028 2.07999 R11 4.00354 0.00002 0.00000 0.00102 0.00102 4.00455 R12 2.07802 0.00001 0.00000 -0.00002 -0.00002 2.07800 R13 2.07915 0.00000 0.00000 -0.00006 -0.00006 2.07909 R14 2.61338 -0.00008 0.00000 -0.00003 -0.00003 2.61334 R15 2.07798 -0.00001 0.00000 -0.00003 -0.00003 2.07794 R16 2.07909 -0.00001 0.00000 0.00005 0.00005 2.07914 A1 2.06619 0.00003 0.00000 0.00044 0.00044 2.06663 A2 2.08835 0.00002 0.00000 -0.00038 -0.00038 2.08798 A3 2.11515 -0.00005 0.00000 -0.00037 -0.00038 2.11477 A4 2.06596 0.00002 0.00000 0.00050 0.00050 2.06646 A5 2.11575 -0.00003 0.00000 -0.00088 -0.00088 2.11487 A6 2.08792 0.00001 0.00000 0.00040 0.00040 2.08833 A7 2.09388 -0.00002 0.00000 0.00056 0.00056 2.09444 A8 2.11648 0.00002 0.00000 -0.00044 -0.00044 2.11604 A9 1.73503 0.00003 0.00000 -0.00116 -0.00119 1.73384 A10 2.00286 0.00000 0.00000 -0.00038 -0.00038 2.00248 A11 1.77360 -0.00001 0.00000 0.00062 0.00064 1.77423 A12 1.55002 -0.00003 0.00000 0.00121 0.00121 1.55123 A13 2.09475 0.00000 0.00000 -0.00079 -0.00078 2.09397 A14 2.11555 0.00003 0.00000 0.00117 0.00117 2.11672 A15 1.73248 0.00001 0.00000 0.00216 0.00215 1.73463 A16 2.00274 -0.00001 0.00000 -0.00021 -0.00021 2.00253 A17 1.77459 -0.00002 0.00000 -0.00160 -0.00159 1.77300 A18 1.55208 -0.00002 0.00000 -0.00102 -0.00102 1.55105 A19 1.58847 0.00001 0.00000 -0.00301 -0.00299 1.58548 A20 1.57220 -0.00001 0.00000 0.00232 0.00233 1.57454 A21 1.91827 -0.00001 0.00000 0.00046 0.00041 1.91869 A22 2.01177 0.00001 0.00000 0.00069 0.00069 2.01246 A23 2.09419 0.00001 0.00000 0.00024 0.00024 2.09444 A24 2.09463 -0.00001 0.00000 -0.00079 -0.00079 2.09385 A25 1.91966 0.00002 0.00000 -0.00076 -0.00080 1.91886 A26 1.58299 -0.00002 0.00000 0.00298 0.00300 1.58599 A27 1.57555 -0.00001 0.00000 -0.00181 -0.00179 1.57376 A28 2.09495 0.00003 0.00000 -0.00014 -0.00014 2.09481 A29 2.09372 -0.00002 0.00000 0.00046 0.00046 2.09418 A30 2.01224 -0.00001 0.00000 -0.00051 -0.00051 2.01173 D1 -0.00282 0.00002 0.00000 0.00514 0.00514 0.00232 D2 -2.96757 0.00002 0.00000 0.00492 0.00493 -2.96264 D3 2.96241 0.00000 0.00000 0.00309 0.00309 2.96550 D4 -0.00234 0.00000 0.00000 0.00288 0.00288 0.00053 D5 0.01097 0.00000 0.00000 -0.00032 -0.00032 0.01065 D6 -2.71645 -0.00003 0.00000 -0.00074 -0.00074 -2.71719 D7 1.91921 -0.00002 0.00000 -0.00111 -0.00110 1.91811 D8 -2.95205 0.00002 0.00000 0.00167 0.00168 -2.95037 D9 0.60372 -0.00002 0.00000 0.00125 0.00126 0.60497 D10 -1.04381 0.00000 0.00000 0.00088 0.00089 -1.04292 D11 2.94997 0.00000 0.00000 0.00163 0.00162 2.95159 D12 -0.60530 0.00000 0.00000 0.00082 0.00081 -0.60449 D13 1.04156 -0.00001 0.00000 0.00144 0.00143 1.04298 D14 -0.01259 0.00001 0.00000 0.00140 0.00140 -0.01119 D15 2.71532 0.00000 0.00000 0.00059 0.00059 2.71592 D16 -1.92100 0.00000 0.00000 0.00121 0.00121 -1.91980 D17 -0.89307 -0.00006 0.00000 -0.01430 -0.01430 -0.90736 D18 1.24465 -0.00003 0.00000 -0.01333 -0.01333 1.23132 D19 -3.02620 -0.00004 0.00000 -0.01383 -0.01384 -3.04003 D20 -3.04747 -0.00005 0.00000 -0.01469 -0.01469 -3.06216 D21 -0.90975 -0.00003 0.00000 -0.01373 -0.01372 -0.92348 D22 1.10259 -0.00003 0.00000 -0.01423 -0.01423 1.08836 D23 1.22780 -0.00004 0.00000 -0.01461 -0.01462 1.21319 D24 -2.91766 -0.00002 0.00000 -0.01365 -0.01365 -2.93131 D25 -0.90532 -0.00002 0.00000 -0.01415 -0.01416 -0.91948 D26 -1.22357 0.00000 0.00000 -0.01219 -0.01220 -1.23577 D27 3.04774 -0.00001 0.00000 -0.01290 -0.01290 3.03484 D28 0.91538 0.00000 0.00000 -0.01314 -0.01314 0.90224 D29 0.93120 -0.00001 0.00000 -0.01280 -0.01280 0.91840 D30 -1.08067 -0.00002 0.00000 -0.01351 -0.01351 -1.09418 D31 3.07015 0.00000 0.00000 -0.01375 -0.01375 3.05640 D32 2.93951 -0.00003 0.00000 -0.01336 -0.01336 2.92615 D33 0.92764 -0.00003 0.00000 -0.01407 -0.01407 0.91357 D34 -1.20472 -0.00002 0.00000 -0.01431 -0.01431 -1.21903 D35 -0.01300 0.00000 0.00000 0.01590 0.01590 0.00290 D36 -1.81101 0.00000 0.00000 0.01273 0.01273 -1.79828 D37 1.77501 0.00000 0.00000 0.01335 0.01334 1.78835 D38 1.79059 0.00001 0.00000 0.01254 0.01253 1.80313 D39 -0.00742 0.00001 0.00000 0.00937 0.00937 0.00195 D40 -2.70458 0.00000 0.00000 0.00999 0.00998 -2.69460 D41 -1.79633 0.00002 0.00000 0.01308 0.01308 -1.78325 D42 2.68884 0.00002 0.00000 0.00990 0.00991 2.69875 D43 -0.00832 0.00002 0.00000 0.01052 0.01052 0.00220 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.025163 0.001800 NO RMS Displacement 0.007548 0.001200 NO Predicted change in Energy=-3.837471D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694126 -0.923664 -0.290068 2 1 0 1.216361 -1.593625 -0.991778 3 6 0 -0.703332 -0.924074 -0.285754 4 1 0 -1.229346 -1.596050 -0.982759 5 6 0 -1.416717 0.032195 0.411382 6 1 0 -2.501234 0.126529 0.261340 7 1 0 -1.046817 0.437362 1.365734 8 6 0 1.411466 0.033155 0.403526 9 1 0 2.494738 0.128664 0.245714 10 1 0 1.048012 0.437629 1.360500 11 6 0 0.685752 1.775288 -0.560306 12 1 0 1.235039 1.516530 -1.477100 13 1 0 1.235206 2.405037 0.155217 14 6 0 -0.697168 1.773449 -0.558933 15 1 0 -1.247927 1.511506 -1.473904 16 1 0 -1.247207 2.403206 0.156177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101805 0.000000 3 C 1.397464 2.152205 0.000000 4 H 2.152131 2.445725 1.101844 0.000000 5 C 2.421024 3.397830 1.381799 2.151725 0.000000 6 H 3.408414 4.283661 2.153029 2.476442 1.098903 7 H 2.761332 3.847693 2.167695 3.111833 1.100806 8 C 1.382444 2.152058 2.421521 3.398527 2.828195 9 H 2.153291 2.476270 3.408572 4.283992 3.916150 10 H 2.168578 3.112483 2.762534 3.848776 2.672096 11 C 2.712461 3.437628 3.048195 3.900255 2.898781 12 H 2.766980 3.147848 3.336635 4.000715 3.577908 13 H 3.401661 4.159958 3.877546 4.835049 3.567730 14 C 3.046705 3.896939 2.711328 3.437494 2.119252 15 H 3.332130 3.993369 2.764116 3.146184 2.402323 16 H 3.877625 4.833386 3.400279 4.158310 2.390723 6 7 8 9 10 6 H 0.000000 7 H 1.852466 0.000000 8 C 3.916396 2.670653 0.000000 9 H 4.995997 3.727244 1.098865 0.000000 10 H 3.728550 2.094836 1.100681 1.852356 0.000000 11 C 3.681086 2.915729 2.119118 2.575552 2.368556 12 H 4.349024 3.801733 2.401724 2.545800 3.041542 13 H 4.377653 3.247265 2.391349 2.603168 2.314831 14 C 2.576790 2.368908 2.898498 3.679815 2.917926 15 H 2.549512 3.042660 3.575281 4.344753 3.802420 16 H 2.601327 2.316836 3.570275 4.379921 3.252986 11 12 13 14 15 11 C 0.000000 12 H 1.099629 0.000000 13 H 1.100207 1.858467 0.000000 14 C 1.382922 2.154638 2.154758 0.000000 15 H 2.154845 2.482973 3.101351 1.099601 0.000000 16 H 2.154984 3.100860 2.482414 1.100235 1.858035 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 1.252609 0.703581 -0.286946 2 1 0 1.837291 1.229768 -1.058469 3 6 0 1.258453 -0.693871 -0.286105 4 1 0 1.849381 -1.215925 -1.055730 5 6 0 0.389452 -1.412285 0.512699 6 1 0 0.282638 -2.496847 0.371617 7 1 0 0.093209 -1.045850 1.507556 8 6 0 0.377594 1.415885 0.511881 9 1 0 0.261057 2.499103 0.368484 10 1 0 0.084932 1.048969 1.507481 11 6 0 -1.459555 0.685512 -0.251075 12 1 0 -1.307804 1.237625 -1.189865 13 1 0 -2.006520 1.231128 0.532243 14 6 0 -1.452674 -0.697391 -0.253282 15 1 0 -1.293656 -1.245305 -1.193296 16 1 0 -1.995799 -1.251257 0.526952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769285 3.8572677 2.4538381 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 142.1958612993 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000162 0.000077 -0.002470 Ang= 0.28 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) = 0.111655413968 A.U. after 13 cycles NFock= 12 Conv=0.26D-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 0.000209202 0.000527745 0.000257245 2 1 0.000000822 -0.000043000 0.000052041 3 6 0.000193162 -0.000097471 -0.000053644 4 1 0.000004453 0.000015552 -0.000012463 5 6 -0.000079101 0.000142129 0.000100866 6 1 0.000012469 0.000008609 -0.000016564 7 1 -0.000006024 0.000005372 -0.000020379 8 6 -0.000260511 -0.000307188 -0.000399549 9 1 0.000023735 -0.000031448 0.000015152 10 1 -0.000054460 -0.000056934 0.000024511 11 6 0.000017176 -0.000138234 0.000026599 12 1 0.000021790 0.000004896 0.000010070 13 1 0.000034896 0.000012913 -0.000029598 14 6 -0.000132974 -0.000035978 0.000066242 15 1 0.000012566 0.000010718 -0.000039006 16 1 0.000002799 -0.000017681 0.000018479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527745 RMS 0.000133852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000596226 RMS 0.000072123 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 14 17 18 19 20 21 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10759 0.00159 0.01080 0.01100 0.01663 Eigenvalues --- 0.01817 0.01869 0.02126 0.02511 0.02636 Eigenvalues --- 0.03139 0.03240 0.03441 0.04094 0.04515 Eigenvalues --- 0.04771 0.04846 0.05506 0.05701 0.06253 Eigenvalues --- 0.06347 0.06595 0.07102 0.09022 0.10705 Eigenvalues --- 0.10779 0.12224 0.14235 0.30329 0.30453 Eigenvalues --- 0.30539 0.30566 0.31676 0.32317 0.32773 Eigenvalues --- 0.33549 0.35860 0.36232 0.41087 0.43680 Eigenvalues --- 0.52572 0.80274 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D42 D40 1 0.63127 0.58554 -0.19197 0.16223 -0.13195 D15 D12 R5 D9 D6 1 0.13080 0.12191 -0.12007 -0.11992 -0.11901 RFO step: Lambda0=6.493081832D-08 Lambda=-1.84690082D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121253 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08211 -0.00001 0.00000 0.00010 0.00010 2.08221 R2 2.64083 -0.00007 0.00000 0.00012 0.00012 2.64094 R3 2.61244 -0.00060 0.00000 -0.00150 -0.00150 2.61094 R4 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08217 R5 2.61122 0.00012 0.00000 0.00013 0.00013 2.61135 R6 2.07663 -0.00001 0.00000 -0.00005 -0.00005 2.07657 R7 2.08022 -0.00002 0.00000 -0.00007 -0.00007 2.08015 R8 4.00481 -0.00011 0.00000 -0.00021 -0.00021 4.00459 R9 2.07655 0.00002 0.00000 0.00006 0.00006 2.07661 R10 2.07999 0.00002 0.00000 0.00022 0.00022 2.08020 R11 4.00455 -0.00007 0.00000 0.00068 0.00068 4.00523 R12 2.07800 0.00000 0.00000 0.00002 0.00002 2.07802 R13 2.07909 0.00001 0.00000 0.00002 0.00002 2.07911 R14 2.61334 0.00006 0.00000 -0.00007 -0.00007 2.61327 R15 2.07794 0.00002 0.00000 0.00009 0.00009 2.07803 R16 2.07914 0.00000 0.00000 -0.00004 -0.00004 2.07911 A1 2.06663 -0.00004 0.00000 -0.00046 -0.00046 2.06617 A2 2.08798 -0.00003 0.00000 0.00024 0.00024 2.08822 A3 2.11477 0.00008 0.00000 0.00045 0.00045 2.11522 A4 2.06646 0.00000 0.00000 -0.00014 -0.00014 2.06632 A5 2.11487 0.00000 0.00000 0.00019 0.00019 2.11506 A6 2.08833 0.00000 0.00000 -0.00009 -0.00009 2.08823 A7 2.09444 0.00004 0.00000 0.00010 0.00010 2.09454 A8 2.11604 -0.00002 0.00000 -0.00010 -0.00010 2.11594 A9 1.73384 -0.00007 0.00000 -0.00040 -0.00040 1.73345 A10 2.00248 0.00000 0.00000 0.00021 0.00021 2.00269 A11 1.77423 0.00000 0.00000 -0.00017 -0.00017 1.77407 A12 1.55123 0.00004 0.00000 0.00007 0.00007 1.55130 A13 2.09397 -0.00001 0.00000 0.00056 0.00056 2.09453 A14 2.11672 -0.00003 0.00000 -0.00074 -0.00074 2.11598 A15 1.73463 0.00001 0.00000 -0.00112 -0.00112 1.73351 A16 2.00253 0.00002 0.00000 0.00017 0.00017 2.00270 A17 1.77300 0.00002 0.00000 0.00118 0.00118 1.77418 A18 1.55105 0.00002 0.00000 -0.00005 -0.00006 1.55100 A19 1.58548 -0.00004 0.00000 0.00004 0.00004 1.58552 A20 1.57454 0.00002 0.00000 -0.00064 -0.00064 1.57390 A21 1.91869 0.00002 0.00000 0.00034 0.00034 1.91902 A22 2.01246 -0.00002 0.00000 -0.00059 -0.00059 2.01187 A23 2.09444 0.00002 0.00000 0.00017 0.00017 2.09461 A24 2.09385 0.00000 0.00000 0.00047 0.00047 2.09431 A25 1.91886 -0.00005 0.00000 -0.00014 -0.00014 1.91872 A26 1.58599 0.00007 0.00000 0.00021 0.00021 1.58620 A27 1.57376 -0.00002 0.00000 -0.00007 -0.00007 1.57369 A28 2.09481 -0.00005 0.00000 -0.00039 -0.00039 2.09443 A29 2.09418 0.00004 0.00000 0.00018 0.00018 2.09435 A30 2.01173 0.00001 0.00000 0.00023 0.00023 2.01196 D1 0.00232 -0.00002 0.00000 -0.00215 -0.00215 0.00017 D2 -2.96264 -0.00003 0.00000 -0.00185 -0.00185 -2.96449 D3 2.96550 0.00002 0.00000 -0.00069 -0.00069 2.96481 D4 0.00053 0.00002 0.00000 -0.00039 -0.00039 0.00015 D5 0.01065 0.00000 0.00000 0.00036 0.00036 0.01101 D6 -2.71719 0.00005 0.00000 0.00033 0.00033 -2.71685 D7 1.91811 0.00003 0.00000 0.00125 0.00125 1.91936 D8 -2.95037 -0.00005 0.00000 -0.00105 -0.00105 -2.95143 D9 0.60497 0.00000 0.00000 -0.00108 -0.00108 0.60390 D10 -1.04292 -0.00002 0.00000 -0.00016 -0.00016 -1.04307 D11 2.95159 -0.00001 0.00000 0.00002 0.00002 2.95161 D12 -0.60449 0.00003 0.00000 0.00064 0.00064 -0.60385 D13 1.04298 0.00003 0.00000 0.00045 0.00045 1.04344 D14 -0.01119 -0.00001 0.00000 0.00033 0.00033 -0.01086 D15 2.71592 0.00003 0.00000 0.00095 0.00095 2.71686 D16 -1.91980 0.00002 0.00000 0.00076 0.00076 -1.91904 D17 -0.90736 0.00006 0.00000 0.00178 0.00178 -0.90558 D18 1.23132 0.00002 0.00000 0.00142 0.00142 1.23274 D19 -3.04003 0.00003 0.00000 0.00165 0.00165 -3.03838 D20 -3.06216 0.00004 0.00000 0.00187 0.00187 -3.06029 D21 -0.92348 0.00000 0.00000 0.00151 0.00151 -0.92197 D22 1.08836 0.00001 0.00000 0.00175 0.00175 1.09010 D23 1.21319 0.00003 0.00000 0.00166 0.00166 1.21485 D24 -2.93131 0.00000 0.00000 0.00130 0.00130 -2.93002 D25 -0.91948 0.00001 0.00000 0.00153 0.00153 -0.91795 D26 -1.23577 -0.00001 0.00000 0.00155 0.00155 -1.23422 D27 3.03484 0.00002 0.00000 0.00215 0.00215 3.03699 D28 0.90224 0.00001 0.00000 0.00184 0.00184 0.90408 D29 0.91840 -0.00001 0.00000 0.00214 0.00214 0.92054 D30 -1.09418 0.00001 0.00000 0.00275 0.00275 -1.09144 D31 3.05640 0.00001 0.00000 0.00243 0.00243 3.05884 D32 2.92615 0.00002 0.00000 0.00240 0.00240 2.92854 D33 0.91357 0.00004 0.00000 0.00300 0.00300 0.91657 D34 -1.21903 0.00004 0.00000 0.00269 0.00269 -1.21634 D35 0.00290 0.00006 0.00000 -0.00200 -0.00200 0.00089 D36 -1.79828 0.00003 0.00000 -0.00198 -0.00198 -1.80026 D37 1.78835 0.00002 0.00000 -0.00210 -0.00210 1.78625 D38 1.80313 0.00003 0.00000 -0.00164 -0.00164 1.80149 D39 0.00195 0.00000 0.00000 -0.00162 -0.00162 0.00033 D40 -2.69460 -0.00001 0.00000 -0.00174 -0.00174 -2.69634 D41 -1.78325 0.00002 0.00000 -0.00166 -0.00166 -1.78492 D42 2.69875 -0.00001 0.00000 -0.00164 -0.00164 2.69711 D43 0.00220 -0.00002 0.00000 -0.00176 -0.00176 0.00044 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.004243 0.001800 NO RMS Displacement 0.001213 0.001200 NO Predicted change in Energy=-8.909877D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694756 -0.922790 -0.289800 2 1 0 1.217011 -1.593627 -0.990744 3 6 0 -0.702767 -0.923448 -0.286130 4 1 0 -1.228204 -1.594830 -0.984135 5 6 0 -1.416897 0.032109 0.411353 6 1 0 -2.501337 0.126268 0.260853 7 1 0 -1.047302 0.437033 1.365884 8 6 0 1.411726 0.033094 0.403885 9 1 0 2.495262 0.128262 0.247462 10 1 0 1.046969 0.437584 1.360488 11 6 0 0.685266 1.774644 -0.561227 12 1 0 1.233537 1.514813 -1.478339 13 1 0 1.236370 2.404470 0.152971 14 6 0 -0.697615 1.773699 -0.558314 15 1 0 -1.249218 1.512783 -1.473126 16 1 0 -1.246607 2.403072 0.157907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101860 0.000000 3 C 1.397527 2.152014 0.000000 4 H 2.152095 2.445224 1.101838 0.000000 5 C 2.421265 3.397994 1.381866 2.151725 0.000000 6 H 3.408629 4.283765 2.153126 2.476498 1.098875 7 H 2.761371 3.847647 2.167664 3.111877 1.100770 8 C 1.381651 2.151540 2.421193 3.397936 2.828633 9 H 2.152948 2.476284 3.408549 4.283699 3.916771 10 H 2.167515 3.111756 2.761401 3.847646 2.671311 11 C 2.711073 3.436931 3.046640 3.897894 2.898522 12 H 2.764926 3.146494 3.334029 3.996784 3.576890 13 H 3.400008 4.158515 3.876610 4.833377 3.568569 14 C 3.046613 3.897650 2.710851 3.436544 2.119140 15 H 3.333364 3.995593 2.764560 3.145921 2.402452 16 H 3.876943 4.833468 3.399804 4.157862 2.390544 6 7 8 9 10 6 H 0.000000 7 H 1.852535 0.000000 8 C 3.916784 2.671222 0.000000 9 H 4.996617 3.727729 1.098897 0.000000 10 H 3.727813 2.094278 1.100795 1.852582 0.000000 11 C 3.680679 2.916291 2.119477 2.576944 2.368871 12 H 4.347658 3.801768 2.402084 2.548110 3.042067 13 H 4.378618 3.249173 2.391052 2.602856 2.315731 14 C 2.576523 2.368860 2.899113 3.681196 2.917290 15 H 2.548904 3.042695 3.576769 4.347235 3.802355 16 H 2.601688 2.316083 3.569879 4.379996 3.251129 11 12 13 14 15 11 C 0.000000 12 H 1.099640 0.000000 13 H 1.100216 1.858137 0.000000 14 C 1.382885 2.154720 2.155017 0.000000 15 H 2.154614 2.482761 3.101201 1.099648 0.000000 16 H 2.155042 3.101196 2.482982 1.100215 1.858195 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 1.255835 0.696970 -0.286848 2 1 0 1.844320 1.219816 -1.057830 3 6 0 1.253824 -0.700556 -0.286694 4 1 0 1.840873 -1.225406 -1.057378 5 6 0 0.381630 -1.414723 0.512554 6 1 0 0.268677 -2.498573 0.371008 7 1 0 0.087975 -1.046912 1.507630 8 6 0 0.386041 1.413907 0.512162 9 1 0 0.276195 2.498038 0.370146 10 1 0 0.091433 1.047363 1.507453 11 6 0 -1.455008 0.693368 -0.251740 12 1 0 -1.299265 1.243595 -1.190996 13 1 0 -1.998881 1.243761 0.530402 14 6 0 -1.456787 -0.689515 -0.252334 15 1 0 -1.302131 -1.239164 -1.192117 16 1 0 -2.002406 -1.239218 0.529076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760325 3.8589064 2.4543770 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 142.2014394858 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000005 -0.000101 0.002823 Ang= -0.32 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) = 0.111654729460 A.U. after 11 cycles NFock= 10 Conv=0.69D-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 -0.000091191 -0.000152528 -0.000119821 2 1 0.000000320 -0.000003568 0.000000779 3 6 -0.000031046 0.000010351 0.000018680 4 1 -0.000000130 0.000000567 0.000000655 5 6 0.000034303 -0.000066492 -0.000003291 6 1 0.000001381 0.000000432 -0.000010218 7 1 -0.000012568 0.000015459 0.000001739 8 6 0.000078619 0.000093900 0.000137712 9 1 -0.000012166 0.000010621 -0.000002972 10 1 0.000022023 0.000016462 -0.000009715 11 6 0.000005214 0.000061266 -0.000022174 12 1 -0.000005981 -0.000009808 0.000001457 13 1 -0.000005017 -0.000006383 0.000008470 14 6 0.000018779 0.000037977 -0.000019010 15 1 -0.000007256 -0.000008928 0.000011389 16 1 0.000004716 0.000000673 0.000006319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152528 RMS 0.000044627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197629 RMS 0.000023921 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 14 17 18 19 20 21 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10596 -0.00209 0.00877 0.01160 0.01625 Eigenvalues --- 0.01787 0.01860 0.02184 0.02540 0.02655 Eigenvalues --- 0.03150 0.03220 0.03458 0.04159 0.04569 Eigenvalues --- 0.04761 0.04868 0.05544 0.05661 0.06252 Eigenvalues --- 0.06355 0.06592 0.07104 0.09043 0.10750 Eigenvalues --- 0.10779 0.12368 0.14242 0.30330 0.30453 Eigenvalues --- 0.30542 0.30567 0.31749 0.32392 0.32844 Eigenvalues --- 0.33552 0.35858 0.36243 0.41543 0.43779 Eigenvalues --- 0.53375 0.80193 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D42 D40 1 0.62622 0.58892 -0.18837 0.15676 -0.13697 D15 D9 D12 D6 R5 1 0.13303 -0.12709 0.12259 -0.12046 -0.11870 RFO step: Lambda0=1.100958504D-08 Lambda=-2.08908057D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08244691 RMS(Int)= 0.00374257 Iteration 2 RMS(Cart)= 0.00456427 RMS(Int)= 0.00117685 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00117684 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08221 0.00000 0.00000 -0.00346 -0.00346 2.07875 R2 2.64094 -0.00001 0.00000 -0.00491 -0.00384 2.63711 R3 2.61094 0.00020 0.00000 0.03512 0.03588 2.64682 R4 2.08217 0.00000 0.00000 -0.00037 -0.00037 2.08180 R5 2.61135 -0.00002 0.00000 0.00193 0.00223 2.61358 R6 2.07657 0.00000 0.00000 0.00009 0.00009 2.07666 R7 2.08015 0.00000 0.00000 0.00117 0.00117 2.08132 R8 4.00459 0.00004 0.00000 0.01573 0.01560 4.02019 R9 2.07661 -0.00001 0.00000 -0.00212 -0.00212 2.07449 R10 2.08020 -0.00001 0.00000 -0.00318 -0.00318 2.07702 R11 4.00523 0.00003 0.00000 -0.04451 -0.04514 3.96009 R12 2.07802 0.00000 0.00000 0.00136 0.00136 2.07938 R13 2.07911 0.00000 0.00000 -0.00128 -0.00128 2.07783 R14 2.61327 0.00000 0.00000 0.00497 0.00397 2.61725 R15 2.07803 0.00000 0.00000 -0.00075 -0.00075 2.07729 R16 2.07911 0.00000 0.00000 -0.00144 -0.00144 2.07767 A1 2.06617 0.00001 0.00000 0.01742 0.01755 2.08371 A2 2.08822 0.00002 0.00000 0.00335 0.00362 2.09184 A3 2.11522 -0.00003 0.00000 -0.02175 -0.02229 2.09294 A4 2.06632 0.00000 0.00000 0.00290 0.00316 2.06948 A5 2.11506 0.00000 0.00000 -0.00807 -0.00909 2.10597 A6 2.08823 0.00000 0.00000 0.00114 0.00149 2.08973 A7 2.09454 -0.00002 0.00000 -0.00056 -0.00004 2.09450 A8 2.11594 0.00002 0.00000 0.00644 0.00619 2.12213 A9 1.73345 0.00004 0.00000 0.02544 0.02372 1.75717 A10 2.00269 0.00000 0.00000 -0.00650 -0.00661 1.99609 A11 1.77407 -0.00001 0.00000 0.00470 0.00567 1.77974 A12 1.55130 -0.00002 0.00000 -0.03063 -0.03049 1.52081 A13 2.09453 0.00000 0.00000 -0.00221 -0.00174 2.09279 A14 2.11598 0.00001 0.00000 0.00817 0.00808 2.12406 A15 1.73351 0.00001 0.00000 -0.00039 -0.00319 1.73032 A16 2.00270 -0.00001 0.00000 -0.01295 -0.01313 1.98957 A17 1.77418 -0.00001 0.00000 -0.00486 -0.00318 1.77101 A18 1.55100 -0.00001 0.00000 0.02376 0.02408 1.57508 A19 1.58552 0.00001 0.00000 0.03622 0.03792 1.62344 A20 1.57390 0.00000 0.00000 -0.00062 0.00240 1.57630 A21 1.91902 -0.00001 0.00000 -0.02282 -0.02850 1.89053 A22 2.01187 0.00000 0.00000 0.00258 0.00211 2.01398 A23 2.09461 -0.00001 0.00000 -0.02028 -0.01967 2.07494 A24 2.09431 0.00000 0.00000 0.01334 0.01376 2.10807 A25 1.91872 0.00001 0.00000 0.01031 0.00483 1.92355 A26 1.58620 -0.00002 0.00000 -0.04384 -0.04111 1.54510 A27 1.57369 0.00001 0.00000 0.02696 0.02852 1.60221 A28 2.09443 0.00001 0.00000 -0.00128 -0.00150 2.09293 A29 2.09435 -0.00001 0.00000 0.00104 0.00163 2.09599 A30 2.01196 0.00000 0.00000 0.00294 0.00304 2.01500 D1 0.00017 0.00000 0.00000 -0.06485 -0.06473 -0.06456 D2 -2.96449 0.00000 0.00000 -0.03897 -0.03836 -3.00286 D3 2.96481 -0.00001 0.00000 -0.07078 -0.07135 2.89346 D4 0.00015 0.00000 0.00000 -0.04491 -0.04498 -0.04484 D5 0.01101 0.00001 0.00000 -0.01532 -0.01492 -0.00392 D6 -2.71685 -0.00001 0.00000 0.00741 0.00693 -2.70992 D7 1.91936 0.00000 0.00000 -0.02232 -0.02155 1.89781 D8 -2.95143 0.00001 0.00000 -0.01067 -0.00965 -2.96107 D9 0.60390 0.00000 0.00000 0.01206 0.01221 0.61610 D10 -1.04307 0.00000 0.00000 -0.01767 -0.01627 -1.05935 D11 2.95161 -0.00001 0.00000 0.01743 0.01681 2.96843 D12 -0.60385 -0.00001 0.00000 0.01415 0.01399 -0.58985 D13 1.04344 -0.00001 0.00000 -0.00511 -0.00620 1.03724 D14 -0.01086 0.00000 0.00000 0.04346 0.04333 0.03247 D15 2.71686 0.00000 0.00000 0.04018 0.04051 2.75738 D16 -1.91904 -0.00001 0.00000 0.02092 0.02032 -1.89872 D17 -0.90558 -0.00001 0.00000 0.13276 0.13377 -0.77181 D18 1.23274 -0.00001 0.00000 0.11466 0.11563 1.34837 D19 -3.03838 -0.00001 0.00000 0.11764 0.11806 -2.92032 D20 -3.06029 0.00000 0.00000 0.12275 0.12305 -2.93723 D21 -0.92197 0.00000 0.00000 0.10465 0.10492 -0.81705 D22 1.09010 0.00000 0.00000 0.10762 0.10735 1.19745 D23 1.21485 0.00000 0.00000 0.13575 0.13602 1.35086 D24 -2.93002 0.00001 0.00000 0.11765 0.11788 -2.81214 D25 -0.91795 0.00001 0.00000 0.12062 0.12031 -0.79764 D26 -1.23422 0.00000 0.00000 0.17114 0.17120 -1.06302 D27 3.03699 0.00000 0.00000 0.16820 0.16821 -3.07798 D28 0.90408 0.00000 0.00000 0.15925 0.15876 1.06284 D29 0.92054 0.00000 0.00000 0.16701 0.16717 1.08770 D30 -1.09144 0.00000 0.00000 0.16407 0.16418 -0.92726 D31 3.05884 0.00000 0.00000 0.15511 0.15473 -3.06962 D32 2.92854 -0.00001 0.00000 0.15859 0.15878 3.08733 D33 0.91657 -0.00001 0.00000 0.15564 0.15580 1.07237 D34 -1.21634 -0.00001 0.00000 0.14669 0.14635 -1.07000 D35 0.00089 -0.00002 0.00000 -0.17540 -0.17434 -0.17345 D36 -1.80026 0.00000 0.00000 -0.12645 -0.12521 -1.92547 D37 1.78625 -0.00001 0.00000 -0.13408 -0.13414 1.65211 D38 1.80149 -0.00002 0.00000 -0.15548 -0.15563 1.64586 D39 0.00033 0.00000 0.00000 -0.10652 -0.10650 -0.10617 D40 -2.69634 -0.00001 0.00000 -0.11416 -0.11543 -2.81177 D41 -1.78492 -0.00001 0.00000 -0.16597 -0.16476 -1.94968 D42 2.69711 0.00001 0.00000 -0.11701 -0.11563 2.58148 D43 0.00044 0.00000 0.00000 -0.12465 -0.12456 -0.12412 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.297093 0.001800 NO RMS Displacement 0.082780 0.001200 NO Predicted change in Energy=-5.907162D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706957 -0.931783 -0.274318 2 1 0 1.271331 -1.603973 -0.937422 3 6 0 -0.687800 -0.937754 -0.319336 4 1 0 -1.188144 -1.575081 -1.065717 5 6 0 -1.420080 0.005267 0.378726 6 1 0 -2.502206 0.095784 0.210096 7 1 0 -1.076419 0.401295 1.347290 8 6 0 1.378544 0.068622 0.439790 9 1 0 2.466287 0.176858 0.338766 10 1 0 0.972966 0.482977 1.373527 11 6 0 0.693264 1.746092 -0.612820 12 1 0 1.132566 1.402634 -1.561423 13 1 0 1.336213 2.398192 -0.004244 14 6 0 -0.685632 1.800519 -0.495039 15 1 0 -1.319006 1.599920 -1.370799 16 1 0 -1.147891 2.413567 0.291910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100029 0.000000 3 C 1.395497 2.159646 0.000000 4 H 2.152104 2.462988 1.101641 0.000000 5 C 2.414294 3.400822 1.383045 2.153534 0.000000 6 H 3.404303 4.294829 2.154198 2.479163 1.098921 7 H 2.754476 3.840955 2.172952 3.121081 1.101389 8 C 1.400639 2.169282 2.420505 3.399441 2.800006 9 H 2.167994 2.495583 3.409358 4.289140 3.890358 10 H 2.188081 3.128078 2.764490 3.854336 2.635242 11 C 2.699220 3.415035 3.032573 3.843826 2.912019 12 H 2.699498 3.073812 3.214643 3.807651 3.497544 13 H 3.399652 4.110031 3.914645 4.825557 3.670137 14 C 3.074654 3.951705 2.743905 3.460182 2.127394 15 H 3.422911 4.142776 2.818472 3.192308 2.369382 16 H 3.866839 4.848146 3.437537 4.213559 2.425187 6 7 8 9 10 6 H 0.000000 7 H 1.849167 0.000000 8 C 3.887636 2.638383 0.000000 9 H 4.970820 3.690292 1.097773 0.000000 10 H 3.685147 2.051179 1.099112 1.842403 0.000000 11 C 3.689409 2.963492 2.095591 2.551788 2.370500 12 H 4.249436 3.787203 2.417633 2.625272 3.079801 13 H 4.481126 3.411016 2.371888 2.515759 2.387101 14 C 2.589069 2.346213 2.852051 3.642265 2.824607 15 H 2.482261 2.980530 3.591640 4.390462 3.745934 16 H 2.685700 2.273362 3.450146 4.250570 3.065144 11 12 13 14 15 11 C 0.000000 12 H 1.100362 0.000000 13 H 1.099538 1.859413 0.000000 14 C 1.384987 2.145072 2.164706 0.000000 15 H 2.155255 2.466873 3.091100 1.099253 0.000000 16 H 2.157292 3.107622 2.501743 1.099454 1.859006 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 1.225289 0.777215 -0.263625 2 1 0 1.793055 1.372555 -0.993883 3 6 0 1.301909 -0.615473 -0.307886 4 1 0 1.883909 -1.085703 -1.116449 5 6 0 0.477918 -1.392784 0.485612 6 1 0 0.428911 -2.479276 0.328260 7 1 0 0.167216 -1.064620 1.490018 8 6 0 0.270103 1.398741 0.550694 9 1 0 0.093271 2.478431 0.460664 10 1 0 -0.021936 0.977552 1.522990 11 6 0 -1.468617 0.617626 -0.320060 12 1 0 -1.250358 1.068588 -1.299751 13 1 0 -2.087388 1.228569 0.352885 14 6 0 -1.435831 -0.761413 -0.196109 15 1 0 -1.293850 -1.388755 -1.087535 16 1 0 -1.937452 -1.250813 0.651042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4133850 3.8361143 2.4660800 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 142.2551911287 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999575 -0.001457 0.003251 -0.028932 Ang= -3.34 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) = 0.112648863174 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0053 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 0.005041414 0.012684130 0.008767187 2 1 0.000068833 0.000356668 0.000197505 3 6 0.003443527 0.001265446 -0.001729702 4 1 -0.000294533 -0.001485238 0.001489537 5 6 -0.001286879 0.004729319 0.000533335 6 1 0.000119165 0.000262805 -0.000522974 7 1 -0.000471675 -0.002060290 0.000602268 8 6 -0.005664222 -0.007841496 -0.010738238 9 1 0.000791191 -0.001054605 -0.000921129 10 1 -0.001111702 -0.000860670 0.000606405 11 6 0.002055016 -0.005482067 0.001682358 12 1 0.001011156 0.001497014 -0.000364482 13 1 -0.000496952 0.000009199 0.000782669 14 6 -0.003078553 -0.003241143 0.000570266 15 1 -0.000182487 0.000383778 -0.000478848 16 1 0.000056700 0.000837148 -0.000476158 ------------------------------------------------------------------- Cartesian Forces: Max 0.012684130 RMS 0.003507782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015689922 RMS 0.001931205 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 17 22 23 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10649 0.00162 0.00911 0.01202 0.01599 Eigenvalues --- 0.01680 0.01879 0.02153 0.02550 0.02646 Eigenvalues --- 0.03116 0.03242 0.03426 0.04112 0.04575 Eigenvalues --- 0.04776 0.04936 0.05519 0.05672 0.06254 Eigenvalues --- 0.06375 0.06566 0.07082 0.09374 0.10702 Eigenvalues --- 0.10780 0.12497 0.14249 0.30329 0.30453 Eigenvalues --- 0.30544 0.30569 0.31757 0.32536 0.32973 Eigenvalues --- 0.33553 0.35868 0.36253 0.42513 0.44015 Eigenvalues --- 0.54299 0.80196 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D42 D40 1 0.63016 0.59024 -0.18689 0.15376 -0.13795 D12 D15 D9 R5 D6 1 0.12849 0.12808 -0.12401 -0.12281 -0.11815 RFO step: Lambda0=1.143767008D-04 Lambda=-1.63616266D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04343793 RMS(Int)= 0.00105907 Iteration 2 RMS(Cart)= 0.00125221 RMS(Int)= 0.00032673 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00032673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07875 -0.00030 0.00000 0.00321 0.00321 2.08197 R2 2.63711 -0.00026 0.00000 0.00386 0.00423 2.64133 R3 2.64682 -0.01569 0.00000 -0.03780 -0.03748 2.60934 R4 2.08180 -0.00002 0.00000 0.00073 0.00073 2.08253 R5 2.61358 0.00104 0.00000 -0.00346 -0.00341 2.61017 R6 2.07666 -0.00002 0.00000 0.00007 0.00007 2.07673 R7 2.08132 -0.00036 0.00000 -0.00122 -0.00122 2.08010 R8 4.02019 -0.00307 0.00000 -0.00023 -0.00022 4.01997 R9 2.07449 0.00076 0.00000 0.00201 0.00201 2.07650 R10 2.07702 0.00060 0.00000 0.00378 0.00378 2.08080 R11 3.96009 -0.00344 0.00000 0.03279 0.03252 3.99261 R12 2.07938 0.00025 0.00000 -0.00071 -0.00071 2.07868 R13 2.07783 0.00015 0.00000 0.00156 0.00156 2.07939 R14 2.61725 0.00206 0.00000 -0.00406 -0.00440 2.61284 R15 2.07729 0.00042 0.00000 0.00080 0.00080 2.07809 R16 2.07767 0.00010 0.00000 0.00107 0.00107 2.07874 A1 2.08371 -0.00102 0.00000 -0.01662 -0.01664 2.06707 A2 2.09184 -0.00147 0.00000 -0.00287 -0.00285 2.08900 A3 2.09294 0.00256 0.00000 0.02052 0.02048 2.11341 A4 2.06948 -0.00025 0.00000 -0.00509 -0.00503 2.06445 A5 2.10597 0.00071 0.00000 0.01194 0.01155 2.11752 A6 2.08973 -0.00033 0.00000 -0.00268 -0.00261 2.08711 A7 2.09450 0.00123 0.00000 -0.00088 -0.00072 2.09378 A8 2.12213 -0.00127 0.00000 -0.00482 -0.00495 2.11718 A9 1.75717 -0.00268 0.00000 -0.01756 -0.01780 1.73937 A10 1.99609 -0.00005 0.00000 0.00562 0.00560 2.00169 A11 1.77974 0.00057 0.00000 -0.00447 -0.00446 1.77528 A12 1.52081 0.00238 0.00000 0.02421 0.02426 1.54507 A13 2.09279 -0.00005 0.00000 0.00515 0.00527 2.09805 A14 2.12406 -0.00099 0.00000 -0.01136 -0.01148 2.11258 A15 1.73032 -0.00057 0.00000 -0.00437 -0.00523 1.72509 A16 1.98957 0.00078 0.00000 0.01277 0.01274 2.00232 A17 1.77101 0.00052 0.00000 0.00697 0.00740 1.77841 A18 1.57508 0.00072 0.00000 -0.01914 -0.01909 1.55598 A19 1.62344 -0.00092 0.00000 -0.01686 -0.01663 1.60681 A20 1.57630 0.00012 0.00000 -0.01295 -0.01198 1.56432 A21 1.89053 0.00139 0.00000 0.02350 0.02190 1.91243 A22 2.01398 -0.00008 0.00000 -0.00167 -0.00192 2.01206 A23 2.07494 0.00033 0.00000 0.01404 0.01424 2.08917 A24 2.10807 -0.00055 0.00000 -0.01063 -0.01042 2.09765 A25 1.92355 -0.00121 0.00000 0.00047 -0.00090 1.92265 A26 1.54510 0.00170 0.00000 0.01763 0.01838 1.56348 A27 1.60221 -0.00007 0.00000 -0.01495 -0.01466 1.58754 A28 2.09293 -0.00071 0.00000 0.00382 0.00362 2.09655 A29 2.09599 0.00065 0.00000 -0.00275 -0.00245 2.09354 A30 2.01500 -0.00008 0.00000 -0.00240 -0.00238 2.01262 D1 -0.06456 0.00062 0.00000 0.04295 0.04302 -0.02154 D2 -3.00286 -0.00012 0.00000 0.02006 0.02018 -2.98268 D3 2.89346 0.00094 0.00000 0.04896 0.04887 2.94233 D4 -0.04484 0.00020 0.00000 0.02607 0.02603 -0.01880 D5 -0.00392 -0.00007 0.00000 0.00663 0.00676 0.00285 D6 -2.70992 0.00043 0.00000 -0.01420 -0.01428 -2.72420 D7 1.89781 0.00016 0.00000 0.01407 0.01419 1.91200 D8 -2.96107 -0.00045 0.00000 0.00203 0.00225 -2.95882 D9 0.61610 0.00006 0.00000 -0.01880 -0.01879 0.59731 D10 -1.05935 -0.00021 0.00000 0.00947 0.00968 -1.04967 D11 2.96843 -0.00015 0.00000 -0.01851 -0.01850 2.94992 D12 -0.58985 -0.00041 0.00000 -0.01741 -0.01738 -0.60724 D13 1.03724 0.00048 0.00000 -0.00057 -0.00065 1.03659 D14 0.03247 -0.00091 0.00000 -0.04141 -0.04138 -0.00891 D15 2.75738 -0.00117 0.00000 -0.04031 -0.04026 2.71711 D16 -1.89872 -0.00028 0.00000 -0.02346 -0.02353 -1.92225 D17 -0.77181 0.00123 0.00000 -0.05911 -0.05862 -0.83043 D18 1.34837 0.00093 0.00000 -0.04754 -0.04711 1.30126 D19 -2.92032 0.00088 0.00000 -0.04934 -0.04905 -2.96936 D20 -2.93723 0.00070 0.00000 -0.04976 -0.04962 -2.98685 D21 -0.81705 0.00041 0.00000 -0.03819 -0.03811 -0.85516 D22 1.19745 0.00036 0.00000 -0.03999 -0.04004 1.15740 D23 1.35086 0.00023 0.00000 -0.06041 -0.06028 1.29058 D24 -2.81214 -0.00007 0.00000 -0.04884 -0.04878 -2.86092 D25 -0.79764 -0.00011 0.00000 -0.05064 -0.05071 -0.84835 D26 -1.06302 -0.00075 0.00000 -0.09850 -0.09834 -1.16136 D27 -3.07798 -0.00065 0.00000 -0.09551 -0.09549 3.10971 D28 1.06284 -0.00041 0.00000 -0.08409 -0.08414 0.97870 D29 1.08770 -0.00083 0.00000 -0.09224 -0.09212 0.99558 D30 -0.92726 -0.00073 0.00000 -0.08925 -0.08928 -1.01654 D31 -3.06962 -0.00049 0.00000 -0.07782 -0.07792 3.13564 D32 3.08733 0.00018 0.00000 -0.08278 -0.08270 3.00463 D33 1.07237 0.00028 0.00000 -0.07979 -0.07985 0.99251 D34 -1.07000 0.00052 0.00000 -0.06836 -0.06850 -1.13849 D35 -0.17345 0.00161 0.00000 0.08636 0.08676 -0.08669 D36 -1.92547 0.00062 0.00000 0.06218 0.06255 -1.86293 D37 1.65211 0.00102 0.00000 0.06621 0.06627 1.71838 D38 1.64586 0.00154 0.00000 0.08756 0.08764 1.73350 D39 -0.10617 0.00055 0.00000 0.06339 0.06343 -0.04274 D40 -2.81177 0.00095 0.00000 0.06742 0.06715 -2.74462 D41 -1.94968 0.00077 0.00000 0.09157 0.09198 -1.85771 D42 2.58148 -0.00022 0.00000 0.06739 0.06776 2.64924 D43 -0.12412 0.00018 0.00000 0.07142 0.07148 -0.05264 Item Value Threshold Converged? Maximum Force 0.015690 0.000450 NO RMS Force 0.001931 0.000300 NO Maximum Displacement 0.160185 0.001800 NO RMS Displacement 0.043326 0.001200 NO Predicted change in Energy=-8.879444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704534 -0.919009 -0.278139 2 1 0 1.241660 -1.592910 -0.964552 3 6 0 -0.693049 -0.924922 -0.297740 4 1 0 -1.202435 -1.589263 -1.014424 5 6 0 -1.424942 0.018824 0.396167 6 1 0 -2.506800 0.108808 0.225286 7 1 0 -1.077716 0.414374 1.362920 8 6 0 1.403761 0.045947 0.419401 9 1 0 2.490452 0.143826 0.289155 10 1 0 1.013922 0.459039 1.362710 11 6 0 0.688170 1.758647 -0.589816 12 1 0 1.186020 1.464181 -1.525449 13 1 0 1.285747 2.394530 0.080522 14 6 0 -0.692804 1.789058 -0.528794 15 1 0 -1.289946 1.559062 -1.423116 16 1 0 -1.195625 2.412943 0.224857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101730 0.000000 3 C 1.397733 2.152660 0.000000 4 H 2.151252 2.444607 1.102025 0.000000 5 C 2.422579 3.400002 1.381243 2.150633 0.000000 6 H 3.409181 4.285151 2.152173 2.474206 1.098960 7 H 2.765394 3.850431 2.167827 3.111571 1.100743 8 C 1.380805 2.151152 2.419398 3.394410 2.828928 9 H 2.154286 2.479419 3.409009 4.282561 3.918850 10 H 2.164976 3.111030 2.754304 3.841684 2.660085 11 C 2.695784 3.417559 3.032262 3.868226 2.909362 12 H 2.732619 3.108618 3.278106 3.910163 3.549477 13 H 3.383193 4.122354 3.882973 4.822921 3.618211 14 C 3.057615 3.920427 2.723798 3.450885 2.127277 15 H 3.380792 4.068690 2.791582 3.175946 2.387540 16 H 3.868529 4.837552 3.415704 4.189692 2.411170 6 7 8 9 10 6 H 0.000000 7 H 1.851988 0.000000 8 C 3.915880 2.680241 0.000000 9 H 4.997783 3.736040 1.098837 0.000000 10 H 3.716433 2.092115 1.101113 1.852571 0.000000 11 C 3.687030 2.956112 2.112800 2.574578 2.368005 12 H 4.305697 3.816972 2.416865 2.595702 3.062905 13 H 4.430451 3.339390 2.375838 2.561349 2.337525 14 C 2.585045 2.369915 2.886709 3.675452 2.873961 15 H 2.510219 3.019495 3.597282 4.384766 3.778714 16 H 2.651079 2.302904 3.520983 4.328994 3.161415 11 12 13 14 15 11 C 0.000000 12 H 1.099989 0.000000 13 H 1.100363 1.858667 0.000000 14 C 1.382656 2.151476 2.156972 0.000000 15 H 2.155729 2.479895 3.097278 1.099677 0.000000 16 H 2.154177 3.104183 2.485634 1.100023 1.858447 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 1.247744 0.715674 -0.275023 2 1 0 1.836611 1.257981 -1.031956 3 6 0 1.259772 -0.681814 -0.298202 4 1 0 1.841988 -1.186013 -1.086407 5 6 0 0.404802 -1.420567 0.496218 6 1 0 0.302579 -2.502707 0.334238 7 1 0 0.118859 -1.077232 1.502197 8 6 0 0.363543 1.407876 0.528511 9 1 0 0.245081 2.494132 0.412509 10 1 0 0.061935 1.014088 1.511575 11 6 0 -1.447834 0.683189 -0.282458 12 1 0 -1.263871 1.184240 -1.244269 13 1 0 -2.007535 1.275822 0.456677 14 6 0 -1.462894 -0.698036 -0.221394 15 1 0 -1.331768 -1.292415 -1.137259 16 1 0 -1.994680 -1.205828 0.596776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757914 3.8608527 2.4561749 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 142.2164961624 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999698 0.000339 -0.003267 0.024349 Ang= 2.82 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) = 0.111778521433 A.U. after 13 cycles NFock= 12 Conv=0.53D-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 -0.000389269 -0.000855725 -0.000641427 2 1 -0.000024206 0.000024671 -0.000144026 3 6 -0.000424732 0.000075473 -0.000372538 4 1 -0.000020410 -0.000214452 0.000220317 5 6 -0.000023523 -0.000192392 0.000538993 6 1 0.000080727 0.000168716 -0.000045208 7 1 0.000119667 0.000063932 -0.000137630 8 6 0.000509139 0.000319745 0.001058159 9 1 -0.000049491 -0.000053033 -0.000244835 10 1 0.000308378 0.000168001 0.000073492 11 6 -0.000242960 0.000748198 -0.000240047 12 1 0.000298279 0.000144643 0.000234303 13 1 -0.000152045 -0.000174885 0.000208155 14 6 -0.000015076 -0.000037970 -0.000435869 15 1 0.000113264 -0.000094409 0.000012771 16 1 -0.000087743 -0.000090515 -0.000084606 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058159 RMS 0.000322407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001238743 RMS 0.000178255 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 14 15 17 18 19 20 21 22 23 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10594 0.00148 0.00766 0.01094 0.01595 Eigenvalues --- 0.01754 0.01893 0.02174 0.02556 0.02660 Eigenvalues --- 0.03197 0.03253 0.03457 0.04123 0.04590 Eigenvalues --- 0.04771 0.04928 0.05539 0.05688 0.06257 Eigenvalues --- 0.06367 0.06582 0.07108 0.09422 0.10766 Eigenvalues --- 0.10801 0.12663 0.14259 0.30330 0.30454 Eigenvalues --- 0.30543 0.30570 0.31789 0.32550 0.33014 Eigenvalues --- 0.33557 0.35870 0.36268 0.42834 0.44130 Eigenvalues --- 0.55042 0.80326 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D42 D40 1 -0.63204 -0.58523 0.18534 -0.15844 0.13463 D9 D15 D6 D12 R5 1 0.13001 -0.12822 0.12504 -0.12496 0.12050 RFO step: Lambda0=1.148371276D-06 Lambda=-2.88946736D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04466432 RMS(Int)= 0.00101175 Iteration 2 RMS(Cart)= 0.00125781 RMS(Int)= 0.00032367 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00032367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08197 0.00006 0.00000 -0.00005 -0.00005 2.08191 R2 2.64133 0.00021 0.00000 -0.00120 -0.00101 2.64032 R3 2.60934 0.00124 0.00000 0.00782 0.00792 2.61727 R4 2.08253 0.00000 0.00000 -0.00070 -0.00070 2.08183 R5 2.61017 0.00010 0.00000 0.00513 0.00522 2.61539 R6 2.07673 -0.00006 0.00000 0.00010 0.00010 2.07683 R7 2.08010 -0.00006 0.00000 -0.00044 -0.00044 2.07966 R8 4.01997 0.00018 0.00000 -0.02930 -0.02938 3.99059 R9 2.07650 -0.00002 0.00000 -0.00025 -0.00025 2.07625 R10 2.08080 0.00002 0.00000 -0.00099 -0.00099 2.07981 R11 3.99261 0.00043 0.00000 0.01784 0.01779 4.01041 R12 2.07868 -0.00010 0.00000 -0.00166 -0.00166 2.07702 R13 2.07939 -0.00006 0.00000 -0.00084 -0.00084 2.07855 R14 2.61284 0.00002 0.00000 0.00136 0.00117 2.61402 R15 2.07809 -0.00005 0.00000 -0.00016 -0.00016 2.07793 R16 2.07874 -0.00007 0.00000 0.00048 0.00048 2.07922 A1 2.06707 0.00002 0.00000 0.00018 0.00024 2.06731 A2 2.08900 0.00016 0.00000 0.00026 0.00035 2.08935 A3 2.11341 -0.00019 0.00000 -0.00110 -0.00129 2.11212 A4 2.06445 0.00003 0.00000 0.00383 0.00389 2.06835 A5 2.11752 -0.00006 0.00000 -0.00395 -0.00417 2.11335 A6 2.08711 0.00003 0.00000 0.00040 0.00052 2.08763 A7 2.09378 -0.00013 0.00000 -0.00327 -0.00317 2.09061 A8 2.11718 0.00014 0.00000 0.00140 0.00139 2.11858 A9 1.73937 0.00018 0.00000 0.00092 0.00023 1.73960 A10 2.00169 0.00004 0.00000 0.00142 0.00140 2.00308 A11 1.77528 -0.00011 0.00000 -0.00581 -0.00533 1.76995 A12 1.54507 -0.00021 0.00000 0.00655 0.00658 1.55165 A13 2.09805 0.00000 0.00000 -0.00390 -0.00378 2.09428 A14 2.11258 0.00007 0.00000 0.00540 0.00540 2.11797 A15 1.72509 0.00000 0.00000 0.00697 0.00631 1.73140 A16 2.00232 -0.00004 0.00000 -0.00167 -0.00171 2.00061 A17 1.77841 -0.00006 0.00000 -0.00592 -0.00545 1.77296 A18 1.55598 0.00001 0.00000 -0.00048 -0.00048 1.55551 A19 1.60681 -0.00006 0.00000 -0.02391 -0.02326 1.58355 A20 1.56432 -0.00005 0.00000 0.00759 0.00821 1.57253 A21 1.91243 -0.00005 0.00000 0.00542 0.00393 1.91636 A22 2.01206 -0.00007 0.00000 -0.00201 -0.00207 2.00999 A23 2.08917 0.00010 0.00000 0.00837 0.00845 2.09763 A24 2.09765 0.00003 0.00000 -0.00216 -0.00210 2.09555 A25 1.92265 0.00009 0.00000 -0.00068 -0.00223 1.92041 A26 1.56348 -0.00001 0.00000 0.02626 0.02689 1.59037 A27 1.58754 -0.00012 0.00000 -0.01565 -0.01504 1.57251 A28 2.09655 0.00008 0.00000 -0.00284 -0.00284 2.09371 A29 2.09354 -0.00006 0.00000 -0.00126 -0.00120 2.09234 A30 2.01262 0.00000 0.00000 0.00011 0.00014 2.01276 D1 -0.02154 0.00016 0.00000 0.04495 0.04494 0.02340 D2 -2.98268 0.00012 0.00000 0.04311 0.04332 -2.93935 D3 2.94233 0.00017 0.00000 0.04076 0.04053 2.98286 D4 -0.01880 0.00014 0.00000 0.03892 0.03891 0.02011 D5 0.00285 0.00006 0.00000 -0.00451 -0.00443 -0.00158 D6 -2.72420 0.00000 0.00000 -0.00364 -0.00376 -2.72797 D7 1.91200 -0.00002 0.00000 -0.00846 -0.00823 1.90378 D8 -2.95882 0.00006 0.00000 -0.00027 0.00005 -2.95877 D9 0.59731 0.00000 0.00000 0.00060 0.00071 0.59803 D10 -1.04967 -0.00002 0.00000 -0.00422 -0.00375 -1.05341 D11 2.94992 -0.00012 0.00000 -0.01018 -0.01050 2.93943 D12 -0.60724 0.00005 0.00000 -0.01114 -0.01124 -0.61848 D13 1.03659 -0.00006 0.00000 -0.00246 -0.00296 1.03363 D14 -0.00891 -0.00015 0.00000 -0.01238 -0.01246 -0.02138 D15 2.71711 0.00002 0.00000 -0.01334 -0.01321 2.70390 D16 -1.92225 -0.00009 0.00000 -0.00466 -0.00493 -1.92718 D17 -0.83043 -0.00028 0.00000 -0.07968 -0.07964 -0.91007 D18 1.30126 -0.00018 0.00000 -0.07165 -0.07152 1.22974 D19 -2.96936 -0.00018 0.00000 -0.07115 -0.07119 -3.04056 D20 -2.98685 -0.00018 0.00000 -0.07450 -0.07451 -3.06136 D21 -0.85516 -0.00008 0.00000 -0.06648 -0.06639 -0.92155 D22 1.15740 -0.00008 0.00000 -0.06597 -0.06607 1.09134 D23 1.29058 -0.00016 0.00000 -0.07698 -0.07698 1.21360 D24 -2.86092 -0.00006 0.00000 -0.06895 -0.06886 -2.92978 D25 -0.84835 -0.00006 0.00000 -0.06844 -0.06853 -0.91689 D26 -1.16136 -0.00019 0.00000 -0.07545 -0.07552 -1.23688 D27 3.10971 -0.00012 0.00000 -0.07348 -0.07346 3.03625 D28 0.97870 -0.00012 0.00000 -0.07546 -0.07551 0.90319 D29 0.99558 -0.00021 0.00000 -0.07909 -0.07913 0.91645 D30 -1.01654 -0.00014 0.00000 -0.07712 -0.07707 -1.09360 D31 3.13564 -0.00014 0.00000 -0.07910 -0.07912 3.05653 D32 3.00463 -0.00026 0.00000 -0.08139 -0.08142 2.92321 D33 0.99251 -0.00019 0.00000 -0.07942 -0.07936 0.91315 D34 -1.13849 -0.00019 0.00000 -0.08140 -0.08141 -1.21990 D35 -0.08669 0.00010 0.00000 0.09287 0.09287 0.00618 D36 -1.86293 0.00001 0.00000 0.06169 0.06190 -1.80102 D37 1.71838 -0.00002 0.00000 0.07199 0.07181 1.79019 D38 1.73350 0.00004 0.00000 0.07072 0.07051 1.80401 D39 -0.04274 -0.00005 0.00000 0.03954 0.03954 -0.00319 D40 -2.74462 -0.00008 0.00000 0.04983 0.04945 -2.69517 D41 -1.85771 0.00018 0.00000 0.08079 0.08097 -1.77674 D42 2.64924 0.00009 0.00000 0.04962 0.05000 2.69925 D43 -0.05264 0.00005 0.00000 0.05991 0.05991 0.00727 Item Value Threshold Converged? Maximum Force 0.001239 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.145330 0.001800 NO RMS Displacement 0.044649 0.001200 NO Predicted change in Energy=-1.659011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694314 -0.923849 -0.294728 2 1 0 1.214584 -1.583365 -1.007541 3 6 0 -0.702822 -0.927840 -0.282091 4 1 0 -1.232913 -1.606335 -0.969326 5 6 0 -1.413938 0.036472 0.410648 6 1 0 -2.497752 0.132080 0.255631 7 1 0 -1.046852 0.444518 1.364517 8 6 0 1.411595 0.031937 0.405414 9 1 0 2.494899 0.128834 0.249800 10 1 0 1.048440 0.431786 1.364339 11 6 0 0.684702 1.776446 -0.560046 12 1 0 1.238260 1.518425 -1.473853 13 1 0 1.233142 2.404352 0.157428 14 6 0 -0.698561 1.770272 -0.559701 15 1 0 -1.246774 1.509555 -1.476538 16 1 0 -1.249372 2.399847 0.155035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101702 0.000000 3 C 1.397199 2.152309 0.000000 4 H 2.152922 2.447903 1.101655 0.000000 5 C 2.421672 3.397684 1.384005 2.153117 0.000000 6 H 3.406929 4.280163 2.152754 2.474353 1.099011 7 H 2.767161 3.853967 2.170955 3.112466 1.100510 8 C 1.384997 2.155100 2.421693 3.401069 2.825542 9 H 2.155634 2.480270 3.409529 4.288784 3.913235 10 H 2.171556 3.116770 2.761564 3.847662 2.670039 11 C 2.713314 3.430649 3.052154 3.909983 2.893794 12 H 2.766029 3.136735 3.342500 4.015640 3.575148 13 H 3.401720 4.154442 3.878742 4.841137 3.560619 14 C 3.044437 3.886845 2.712359 3.443080 2.111730 15 H 3.329557 3.980502 2.768300 3.156933 2.399873 16 H 3.876487 4.825830 3.400485 4.161004 2.382847 6 7 8 9 10 6 H 0.000000 7 H 1.852663 0.000000 8 C 3.913497 2.670967 0.000000 9 H 4.992656 3.726426 1.098705 0.000000 10 H 3.727538 2.095331 1.100590 1.851006 0.000000 11 C 3.673865 2.911401 2.122215 2.578233 2.375641 12 H 4.344060 3.798863 2.402361 2.545798 3.045021 13 H 4.369489 3.239812 2.392007 2.603564 2.319863 14 C 2.566228 2.362530 2.899313 3.680734 2.923267 15 H 2.542203 3.040702 3.576595 4.345889 3.807910 16 H 2.590625 2.308067 3.570775 4.380188 3.258162 11 12 13 14 15 11 C 0.000000 12 H 1.099111 0.000000 13 H 1.099919 1.856333 0.000000 14 C 1.383277 2.156473 2.155878 0.000000 15 H 2.154481 2.485051 3.101691 1.099591 0.000000 16 H 2.154208 3.101369 2.482519 1.100275 1.858670 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 1.256826 0.695148 -0.290967 2 1 0 1.833827 1.215341 -1.072130 3 6 0 1.257748 -0.702021 -0.282009 4 1 0 1.853124 -1.232304 -1.042253 5 6 0 0.375017 -1.412116 0.512989 6 1 0 0.259153 -2.495240 0.367240 7 1 0 0.077785 -1.046320 1.507458 8 6 0 0.387959 1.413396 0.513650 9 1 0 0.277668 2.497379 0.372338 10 1 0 0.097108 1.048919 1.510576 11 6 0 -1.456202 0.694112 -0.251529 12 1 0 -1.300611 1.249287 -1.187273 13 1 0 -1.997857 1.242517 0.533126 14 6 0 -1.454446 -0.689160 -0.254998 15 1 0 -1.300035 -1.235747 -1.196539 16 1 0 -2.001577 -1.239985 0.524646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3787261 3.8559782 2.4550243 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 142.1933539289 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001325 0.000450 0.005053 Ang= 0.60 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) = 0.111693440983 A.U. after 13 cycles NFock= 12 Conv=0.95D-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 0.000339282 0.002268899 0.001856323 2 1 0.000121413 -0.000278821 0.000550862 3 6 0.000546208 0.001119746 0.000286250 4 1 0.000026102 0.000175306 -0.000193123 5 6 0.000495691 -0.000247673 -0.001118423 6 1 -0.000127837 -0.000208695 0.000317313 7 1 0.000139977 -0.000313495 0.000203202 8 6 -0.001413784 -0.000942452 -0.002310790 9 1 0.000012483 -0.000026387 -0.000234101 10 1 -0.000235445 -0.000264050 -0.000098090 11 6 0.001050096 -0.001492569 0.001026067 12 1 -0.000113484 0.000029038 -0.000438774 13 1 -0.000085254 0.000305634 0.000105958 14 6 -0.000647695 -0.000596448 0.000337373 15 1 -0.000035526 0.000129858 -0.000130289 16 1 -0.000072226 0.000342107 -0.000159759 ------------------------------------------------------------------- Cartesian Forces: Max 0.002310790 RMS 0.000748275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003075475 RMS 0.000426297 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 14 17 18 19 20 21 23 24 25 26 27 28 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10561 0.00173 0.00795 0.01181 0.01649 Eigenvalues --- 0.01763 0.01889 0.02151 0.02540 0.02653 Eigenvalues --- 0.03229 0.03369 0.03465 0.04283 0.04606 Eigenvalues --- 0.04770 0.04881 0.05555 0.05725 0.06235 Eigenvalues --- 0.06367 0.06585 0.07128 0.09387 0.10766 Eigenvalues --- 0.10794 0.12741 0.14279 0.30330 0.30455 Eigenvalues --- 0.30547 0.30571 0.31822 0.32634 0.33037 Eigenvalues --- 0.33564 0.35876 0.36271 0.43390 0.44435 Eigenvalues --- 0.55415 0.80546 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D42 D15 1 0.62923 0.58632 -0.18164 0.15529 0.14477 D40 D12 D9 D6 R5 1 -0.13750 0.13550 -0.12673 -0.12444 -0.11746 RFO step: Lambda0=7.747907444D-06 Lambda=-8.50865648D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00713872 RMS(Int)= 0.00003865 Iteration 2 RMS(Cart)= 0.00004563 RMS(Int)= 0.00000960 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08191 -0.00013 0.00000 0.00026 0.00026 2.08217 R2 2.64032 -0.00076 0.00000 0.00054 0.00054 2.64086 R3 2.61727 -0.00308 0.00000 -0.00576 -0.00577 2.61150 R4 2.08183 0.00000 0.00000 0.00035 0.00035 2.08218 R5 2.61539 -0.00118 0.00000 -0.00404 -0.00405 2.61135 R6 2.07683 0.00006 0.00000 -0.00024 -0.00024 2.07658 R7 2.07966 0.00011 0.00000 0.00047 0.00047 2.08013 R8 3.99059 -0.00044 0.00000 0.01421 0.01420 4.00479 R9 2.07625 0.00004 0.00000 0.00033 0.00033 2.07658 R10 2.07981 -0.00010 0.00000 0.00034 0.00034 2.08015 R11 4.01041 -0.00120 0.00000 -0.00555 -0.00554 4.00487 R12 2.07702 0.00030 0.00000 0.00097 0.00097 2.07799 R13 2.07855 0.00020 0.00000 0.00055 0.00055 2.07909 R14 2.61402 0.00043 0.00000 -0.00059 -0.00059 2.61343 R15 2.07793 0.00010 0.00000 0.00008 0.00008 2.07800 R16 2.07922 0.00013 0.00000 -0.00010 -0.00010 2.07912 A1 2.06731 -0.00006 0.00000 -0.00098 -0.00096 2.06635 A2 2.08935 -0.00040 0.00000 -0.00114 -0.00113 2.08822 A3 2.11212 0.00048 0.00000 0.00298 0.00294 2.11506 A4 2.06835 -0.00008 0.00000 -0.00205 -0.00204 2.06630 A5 2.11335 0.00014 0.00000 0.00180 0.00177 2.11512 A6 2.08763 -0.00003 0.00000 0.00051 0.00053 2.08816 A7 2.09061 0.00024 0.00000 0.00374 0.00375 2.09436 A8 2.11858 -0.00036 0.00000 -0.00244 -0.00245 2.11613 A9 1.73960 -0.00028 0.00000 -0.00586 -0.00588 1.73372 A10 2.00308 -0.00001 0.00000 -0.00040 -0.00040 2.00268 A11 1.76995 0.00016 0.00000 0.00393 0.00395 1.77390 A12 1.55165 0.00043 0.00000 -0.00043 -0.00045 1.55120 A13 2.09428 -0.00002 0.00000 0.00014 0.00015 2.09442 A14 2.11797 -0.00020 0.00000 -0.00190 -0.00190 2.11607 A15 1.73140 0.00013 0.00000 0.00235 0.00232 1.73372 A16 2.00061 0.00019 0.00000 0.00205 0.00205 2.00266 A17 1.77296 -0.00004 0.00000 0.00109 0.00109 1.77405 A18 1.55551 -0.00004 0.00000 -0.00446 -0.00445 1.55106 A19 1.58355 0.00007 0.00000 0.00211 0.00211 1.58566 A20 1.57253 0.00018 0.00000 0.00141 0.00141 1.57394 A21 1.91636 0.00002 0.00000 0.00254 0.00254 1.91891 A22 2.00999 0.00016 0.00000 0.00200 0.00199 2.01199 A23 2.09763 -0.00018 0.00000 -0.00309 -0.00311 2.09452 A24 2.09555 -0.00007 0.00000 -0.00127 -0.00128 2.09427 A25 1.92041 -0.00040 0.00000 -0.00159 -0.00161 1.91880 A26 1.59037 0.00027 0.00000 -0.00449 -0.00448 1.58589 A27 1.57251 0.00028 0.00000 0.00135 0.00136 1.57386 A28 2.09371 -0.00011 0.00000 0.00084 0.00083 2.09454 A29 2.09234 0.00011 0.00000 0.00188 0.00188 2.09422 A30 2.01276 -0.00005 0.00000 -0.00075 -0.00075 2.01201 D1 0.02340 -0.00022 0.00000 -0.02368 -0.02369 -0.00029 D2 -2.93935 -0.00044 0.00000 -0.02536 -0.02536 -2.96472 D3 2.98286 -0.00013 0.00000 -0.01841 -0.01842 2.96444 D4 0.02011 -0.00034 0.00000 -0.02008 -0.02009 0.00002 D5 -0.00158 0.00013 0.00000 0.01277 0.01277 0.01119 D6 -2.72797 0.00017 0.00000 0.01147 0.01146 -2.71651 D7 1.90378 0.00017 0.00000 0.01571 0.01571 1.91949 D8 -2.95877 0.00000 0.00000 0.00741 0.00741 -2.95136 D9 0.59803 0.00003 0.00000 0.00610 0.00610 0.60413 D10 -1.05341 0.00004 0.00000 0.01035 0.01035 -1.04307 D11 2.93943 0.00041 0.00000 0.01183 0.01182 2.95125 D12 -0.61848 0.00005 0.00000 0.01427 0.01426 -0.60422 D13 1.03363 0.00031 0.00000 0.00954 0.00953 1.04316 D14 -0.02138 0.00019 0.00000 0.01039 0.01039 -0.01099 D15 2.70390 -0.00017 0.00000 0.01283 0.01283 2.71673 D16 -1.92718 0.00010 0.00000 0.00811 0.00810 -1.91908 D17 -0.91007 0.00033 0.00000 0.00516 0.00516 -0.90492 D18 1.22974 0.00022 0.00000 0.00367 0.00367 1.23341 D19 -3.04056 0.00018 0.00000 0.00289 0.00290 -3.03766 D20 -3.06136 0.00012 0.00000 0.00189 0.00189 -3.05947 D21 -0.92155 0.00001 0.00000 0.00040 0.00040 -0.92115 D22 1.09134 -0.00003 0.00000 -0.00037 -0.00037 1.09097 D23 1.21360 0.00003 0.00000 0.00211 0.00211 1.21571 D24 -2.92978 -0.00008 0.00000 0.00062 0.00062 -2.92915 D25 -0.91689 -0.00012 0.00000 -0.00015 -0.00015 -0.91704 D26 -1.23688 0.00003 0.00000 0.00325 0.00324 -1.23364 D27 3.03625 -0.00013 0.00000 0.00121 0.00121 3.03746 D28 0.90319 -0.00013 0.00000 0.00141 0.00140 0.90460 D29 0.91645 0.00005 0.00000 0.00459 0.00458 0.92104 D30 -1.09360 -0.00011 0.00000 0.00255 0.00255 -1.09105 D31 3.05653 -0.00011 0.00000 0.00275 0.00275 3.05927 D32 2.92321 0.00023 0.00000 0.00580 0.00580 2.92901 D33 0.91315 0.00007 0.00000 0.00376 0.00376 0.91691 D34 -1.21990 0.00007 0.00000 0.00396 0.00396 -1.21595 D35 0.00618 0.00007 0.00000 -0.00601 -0.00600 0.00017 D36 -1.80102 0.00006 0.00000 0.00032 0.00032 -1.80070 D37 1.79019 0.00020 0.00000 -0.00444 -0.00444 1.78574 D38 1.80401 0.00008 0.00000 -0.00318 -0.00318 1.80082 D39 -0.00319 0.00007 0.00000 0.00315 0.00315 -0.00005 D40 -2.69517 0.00022 0.00000 -0.00161 -0.00162 -2.69679 D41 -1.77674 -0.00013 0.00000 -0.00885 -0.00885 -1.78559 D42 2.69925 -0.00014 0.00000 -0.00253 -0.00252 2.69672 D43 0.00727 0.00001 0.00000 -0.00729 -0.00729 -0.00002 Item Value Threshold Converged? Maximum Force 0.003075 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.032359 0.001800 NO RMS Displacement 0.007138 0.001200 NO Predicted change in Energy=-3.885060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694838 -0.922971 -0.289805 2 1 0 1.217360 -1.593912 -0.990417 3 6 0 -0.702641 -0.923706 -0.286263 4 1 0 -1.227961 -1.595011 -0.984436 5 6 0 -1.416958 0.031828 0.411057 6 1 0 -2.501334 0.125947 0.260029 7 1 0 -1.047866 0.436725 1.365780 8 6 0 1.411648 0.033395 0.403969 9 1 0 2.495165 0.128689 0.247611 10 1 0 1.046829 0.437905 1.360512 11 6 0 0.685356 1.774708 -0.561273 12 1 0 1.233250 1.514672 -1.478535 13 1 0 1.236674 2.404620 0.152671 14 6 0 -0.697606 1.773877 -0.557964 15 1 0 -1.249590 1.513225 -1.472602 16 1 0 -1.246214 2.403143 0.158656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101839 0.000000 3 C 1.397483 2.152071 0.000000 4 H 2.152046 2.445328 1.101842 0.000000 5 C 2.421266 3.398057 1.381865 2.151680 0.000000 6 H 3.408527 4.283715 2.153022 2.476261 1.098881 7 H 2.761657 3.847908 2.167764 3.111896 1.100756 8 C 1.381946 2.151787 2.421297 3.398074 2.828615 9 H 2.153134 2.476460 3.408595 4.283777 3.916734 10 H 2.167816 3.111949 2.761611 3.847881 2.671442 11 C 2.711320 3.437265 3.046901 3.898057 2.898755 12 H 2.764972 3.146713 3.333898 3.996476 3.576728 13 H 3.400328 4.158760 3.877030 4.833682 3.569127 14 C 3.046932 3.898219 2.711236 3.436940 2.119245 15 H 3.333895 3.996579 2.764992 3.146411 2.402232 16 H 3.877091 4.833840 3.400198 4.158392 2.390815 6 7 8 9 10 6 H 0.000000 7 H 1.852521 0.000000 8 C 3.916722 2.671510 0.000000 9 H 4.996516 3.728037 1.098881 0.000000 10 H 3.727980 2.094702 1.100771 1.852523 0.000000 11 C 3.680753 2.916812 2.119284 2.576641 2.368747 12 H 4.347215 3.802051 2.402047 2.548128 3.042099 13 H 4.379107 3.250134 2.390915 2.602436 2.315791 14 C 2.576474 2.368849 2.898887 3.680949 2.916920 15 H 2.548217 3.042360 3.576815 4.347328 3.802155 16 H 2.602158 2.315878 3.569330 4.379380 3.250333 11 12 13 14 15 11 C 0.000000 12 H 1.099625 0.000000 13 H 1.100208 1.858185 0.000000 14 C 1.382967 2.154726 2.155059 0.000000 15 H 2.154741 2.482848 3.101227 1.099631 0.000000 16 H 2.155038 3.101212 2.482895 1.100223 1.858216 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 1.255300 0.698345 -0.286718 2 1 0 1.843487 1.222037 -1.057324 3 6 0 1.254830 -0.699138 -0.286622 4 1 0 1.842453 -1.223291 -1.057347 5 6 0 0.383277 -1.414368 0.512372 6 1 0 0.271474 -2.498281 0.370340 7 1 0 0.089133 -1.047317 1.507569 8 6 0 0.384160 1.414247 0.512265 9 1 0 0.273070 2.498235 0.370250 10 1 0 0.089765 1.047385 1.507473 11 6 0 -1.455790 0.691886 -0.252027 12 1 0 -1.300304 1.241849 -1.191463 13 1 0 -2.000476 1.241961 0.529761 14 6 0 -1.456175 -0.691081 -0.252137 15 1 0 -1.301039 -1.240999 -1.191664 16 1 0 -2.001176 -1.240934 0.529607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761443 3.8583765 2.4541116 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 142.1986830605 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: "H:\Transition structures experiment\TDAC(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000206 -0.000411 -0.001022 Ang= -0.13 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) = 0.111654662378 A.U. after 12 cycles NFock= 11 Conv=0.75D-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 0.000026229 0.000055013 0.000051214 2 1 0.000002213 0.000004535 0.000001463 3 6 0.000029646 0.000005857 -0.000019132 4 1 -0.000001468 -0.000009287 0.000006168 5 6 0.000011287 0.000012511 -0.000009474 6 1 -0.000003531 0.000001406 0.000001237 7 1 -0.000000077 0.000003612 0.000004938 8 6 -0.000070723 -0.000047901 -0.000042326 9 1 -0.000004223 -0.000000270 -0.000006314 10 1 0.000003775 -0.000002769 -0.000002529 11 6 -0.000040264 -0.000016689 0.000001798 12 1 0.000002256 0.000003135 -0.000009202 13 1 -0.000002549 0.000001323 0.000005238 14 6 0.000044454 -0.000007655 0.000020821 15 1 -0.000000058 -0.000002011 -0.000000010 16 1 0.000003032 -0.000000810 -0.000003890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070723 RMS 0.000021363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091995 RMS 0.000012651 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 14 17 18 19 20 21 23 24 25 26 27 28 29 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10642 0.00173 0.00894 0.01161 0.01568 Eigenvalues --- 0.01771 0.01875 0.02189 0.02548 0.02637 Eigenvalues --- 0.03234 0.03370 0.03462 0.04359 0.04674 Eigenvalues --- 0.04778 0.04887 0.05542 0.05716 0.06237 Eigenvalues --- 0.06365 0.06581 0.07130 0.09377 0.10770 Eigenvalues --- 0.10812 0.12758 0.14294 0.30331 0.30456 Eigenvalues --- 0.30552 0.30572 0.31844 0.32654 0.33072 Eigenvalues --- 0.33565 0.35875 0.36279 0.43695 0.44436 Eigenvalues --- 0.56119 0.80419 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D42 D40 1 0.62588 0.59161 -0.17896 0.15738 -0.13513 D9 D15 D12 D6 R5 1 -0.13443 0.13294 0.12996 -0.12361 -0.11756 RFO step: Lambda0=2.885463951D-10 Lambda=-5.35285415D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014701 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R2 2.64086 -0.00003 0.00000 0.00000 0.00000 2.64086 R3 2.61150 -0.00009 0.00000 -0.00023 -0.00023 2.61127 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61135 0.00000 0.00000 -0.00001 -0.00001 2.61134 R6 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R7 2.08013 0.00001 0.00000 0.00002 0.00002 2.08015 R8 4.00479 -0.00002 0.00000 -0.00004 -0.00004 4.00476 R9 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R10 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08014 R11 4.00487 -0.00001 0.00000 0.00002 0.00002 4.00489 R12 2.07799 0.00001 0.00000 0.00003 0.00003 2.07802 R13 2.07909 0.00000 0.00000 0.00002 0.00002 2.07911 R14 2.61343 -0.00005 0.00000 -0.00019 -0.00019 2.61324 R15 2.07800 0.00000 0.00000 0.00002 0.00002 2.07802 R16 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 A1 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A2 2.08822 -0.00001 0.00000 -0.00002 -0.00002 2.08820 A3 2.11506 0.00000 0.00000 -0.00001 -0.00001 2.11505 A4 2.06630 0.00001 0.00000 0.00006 0.00006 2.06637 A5 2.11512 -0.00001 0.00000 -0.00008 -0.00008 2.11504 A6 2.08816 0.00001 0.00000 0.00006 0.00006 2.08822 A7 2.09436 0.00000 0.00000 0.00002 0.00002 2.09438 A8 2.11613 0.00000 0.00000 0.00000 0.00000 2.11613 A9 1.73372 0.00000 0.00000 0.00016 0.00016 1.73389 A10 2.00268 0.00000 0.00000 -0.00003 -0.00003 2.00265 A11 1.77390 0.00000 0.00000 0.00006 0.00006 1.77395 A12 1.55120 0.00000 0.00000 -0.00021 -0.00021 1.55099 A13 2.09442 -0.00001 0.00000 -0.00007 -0.00007 2.09436 A14 2.11607 0.00001 0.00000 0.00016 0.00016 2.11623 A15 1.73372 0.00002 0.00000 0.00013 0.00013 1.73385 A16 2.00266 0.00000 0.00000 -0.00007 -0.00007 2.00259 A17 1.77405 -0.00001 0.00000 -0.00020 -0.00020 1.77384 A18 1.55106 0.00000 0.00000 0.00002 0.00002 1.55107 A19 1.58566 0.00000 0.00000 0.00018 0.00018 1.58584 A20 1.57394 0.00001 0.00000 -0.00009 -0.00009 1.57385 A21 1.91891 -0.00001 0.00000 -0.00009 -0.00009 1.91882 A22 2.01199 0.00000 0.00000 0.00002 0.00002 2.01200 A23 2.09452 0.00000 0.00000 0.00004 0.00004 2.09456 A24 2.09427 -0.00001 0.00000 -0.00005 -0.00005 2.09422 A25 1.91880 0.00000 0.00000 0.00006 0.00006 1.91886 A26 1.58589 0.00000 0.00000 -0.00017 -0.00017 1.58572 A27 1.57386 0.00000 0.00000 0.00005 0.00005 1.57391 A28 2.09454 0.00000 0.00000 0.00002 0.00002 2.09456 A29 2.09422 0.00000 0.00000 0.00002 0.00002 2.09424 A30 2.01201 0.00000 0.00000 -0.00002 -0.00002 2.01199 D1 -0.00029 0.00001 0.00000 0.00039 0.00039 0.00010 D2 -2.96472 0.00000 0.00000 0.00011 0.00011 -2.96460 D3 2.96444 0.00000 0.00000 0.00028 0.00028 2.96472 D4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D5 0.01119 0.00000 0.00000 0.00009 0.00009 0.01128 D6 -2.71651 0.00000 0.00000 0.00004 0.00004 -2.71647 D7 1.91949 0.00000 0.00000 -0.00009 -0.00009 1.91939 D8 -2.95136 0.00000 0.00000 0.00020 0.00020 -2.95116 D9 0.60413 0.00000 0.00000 0.00015 0.00015 0.60428 D10 -1.04307 0.00000 0.00000 0.00002 0.00002 -1.04305 D11 2.95125 0.00000 0.00000 0.00005 0.00005 2.95130 D12 -0.60422 0.00000 0.00000 0.00002 0.00002 -0.60420 D13 1.04316 0.00000 0.00000 -0.00013 -0.00013 1.04303 D14 -0.01099 0.00000 0.00000 -0.00023 -0.00023 -0.01122 D15 2.71673 0.00000 0.00000 -0.00026 -0.00026 2.71647 D16 -1.91908 0.00000 0.00000 -0.00041 -0.00041 -1.91949 D17 -0.90492 0.00000 0.00000 0.00024 0.00024 -0.90468 D18 1.23341 0.00000 0.00000 0.00020 0.00020 1.23361 D19 -3.03766 0.00000 0.00000 0.00018 0.00018 -3.03749 D20 -3.05947 0.00000 0.00000 0.00014 0.00014 -3.05934 D21 -0.92115 0.00000 0.00000 0.00010 0.00010 -0.92105 D22 1.09097 0.00000 0.00000 0.00008 0.00008 1.09104 D23 1.21571 0.00000 0.00000 0.00021 0.00021 1.21592 D24 -2.92915 0.00000 0.00000 0.00017 0.00017 -2.92898 D25 -0.91704 0.00000 0.00000 0.00015 0.00015 -0.91689 D26 -1.23364 0.00001 0.00000 0.00008 0.00008 -1.23356 D27 3.03746 0.00000 0.00000 0.00006 0.00006 3.03751 D28 0.90460 0.00001 0.00000 0.00018 0.00018 0.90477 D29 0.92104 0.00000 0.00000 -0.00002 -0.00002 0.92102 D30 -1.09105 0.00000 0.00000 -0.00004 -0.00004 -1.09109 D31 3.05927 0.00000 0.00000 0.00008 0.00008 3.05936 D32 2.92901 0.00000 0.00000 -0.00010 -0.00010 2.92890 D33 0.91691 0.00000 0.00000 -0.00012 -0.00012 0.91679 D34 -1.21595 0.00000 0.00000 0.00000 0.00000 -1.21595 D35 0.00017 0.00000 0.00000 -0.00022 -0.00022 -0.00005 D36 -1.80070 0.00000 0.00000 -0.00005 -0.00005 -1.80075 D37 1.78574 0.00000 0.00000 -0.00011 -0.00011 1.78564 D38 1.80082 0.00000 0.00000 -0.00004 -0.00004 1.80079 D39 -0.00005 0.00000 0.00000 0.00013 0.00013 0.00008 D40 -2.69679 0.00000 0.00000 0.00008 0.00008 -2.69671 D41 -1.78559 0.00000 0.00000 -0.00002 -0.00002 -1.78561 D42 2.69672 0.00000 0.00000 0.00015 0.00015 2.69687 D43 -0.00002 0.00000 0.00000 0.00009 0.00009 0.00008 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000639 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-2.662010D-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(1,8) 1.3819 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,5) 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) 2.1192 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1193 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R14 R(11,14) 1.383 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.393 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.6461 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.1839 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3905 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1872 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.6427 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.998 -DE/DX = 0.0 ! ! A8 A(3,5,7) 121.2451 -DE/DX = 0.0 ! ! A9 A(3,5,14) 99.335 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.745 -DE/DX = 0.0 ! ! A11 A(6,5,14) 101.6369 -DE/DX = 0.0 ! ! A12 A(7,5,14) 88.8772 -DE/DX = 0.0 ! ! A13 A(1,8,9) 120.0017 -DE/DX = 0.0 ! ! A14 A(1,8,10) 121.2419 -DE/DX = 0.0 ! ! A15 A(1,8,11) 99.335 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7441 -DE/DX = 0.0 ! ! A17 A(9,8,11) 101.6455 -DE/DX = 0.0 ! ! A18 A(10,8,11) 88.8689 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.8518 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.18 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.9452 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2783 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0071 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.9929 -DE/DX = 0.0 ! ! A25 A(5,14,11) 109.9393 -DE/DX = 0.0 ! ! A26 A(5,14,15) 90.8646 -DE/DX = 0.0 ! ! A27 A(5,14,16) 90.1757 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0081 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.9898 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2796 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0168 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -169.8658 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 169.8499 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 0.0009 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 0.6412 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -155.6445 -DE/DX = 0.0 ! ! D7 D(2,1,8,11) 109.9784 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) -169.1005 -DE/DX = 0.0 ! ! D9 D(3,1,8,10) 34.6138 -DE/DX = 0.0 ! ! D10 D(3,1,8,11) -59.7633 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 169.0941 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) -34.6191 -DE/DX = 0.0 ! ! D13 D(1,3,5,14) 59.7686 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -0.6298 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) 155.6571 -DE/DX = 0.0 ! ! D16 D(4,3,5,14) -109.9552 -DE/DX = 0.0 ! ! D17 D(3,5,14,11) -51.8479 -DE/DX = 0.0 ! ! D18 D(3,5,14,15) 70.6691 -DE/DX = 0.0 ! ! D19 D(3,5,14,16) -174.0452 -DE/DX = 0.0 ! ! D20 D(6,5,14,11) -175.2949 -DE/DX = 0.0 ! ! D21 D(6,5,14,15) -52.778 -DE/DX = 0.0 ! ! D22 D(6,5,14,16) 62.5078 -DE/DX = 0.0 ! ! D23 D(7,5,14,11) 69.6549 -DE/DX = 0.0 ! ! D24 D(7,5,14,15) -167.8281 -DE/DX = 0.0 ! ! D25 D(7,5,14,16) -52.5424 -DE/DX = 0.0 ! ! D26 D(1,8,11,12) -70.6822 -DE/DX = 0.0 ! ! D27 D(1,8,11,13) 174.0334 -DE/DX = 0.0 ! ! D28 D(1,8,11,14) 51.8295 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 52.7716 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -62.5127 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 175.2834 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 167.8197 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 52.5353 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -69.6686 -DE/DX = 0.0 ! ! D35 D(8,11,14,5) 0.0099 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -103.1725 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 102.3156 -DE/DX = 0.0 ! ! D38 D(12,11,14,5) 103.1796 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -0.0028 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -154.5147 -DE/DX = 0.0 ! ! D41 D(13,11,14,5) -102.3067 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 154.5109 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -0.001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694838 -0.922971 -0.289805 2 1 0 1.217360 -1.593912 -0.990417 3 6 0 -0.702641 -0.923706 -0.286263 4 1 0 -1.227961 -1.595011 -0.984436 5 6 0 -1.416958 0.031828 0.411057 6 1 0 -2.501334 0.125947 0.260029 7 1 0 -1.047866 0.436725 1.365780 8 6 0 1.411648 0.033395 0.403969 9 1 0 2.495165 0.128689 0.247611 10 1 0 1.046829 0.437905 1.360512 11 6 0 0.685356 1.774708 -0.561273 12 1 0 1.233250 1.514672 -1.478535 13 1 0 1.236674 2.404620 0.152671 14 6 0 -0.697606 1.773877 -0.557964 15 1 0 -1.249590 1.513225 -1.472602 16 1 0 -1.246214 2.403143 0.158656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101839 0.000000 3 C 1.397483 2.152071 0.000000 4 H 2.152046 2.445328 1.101842 0.000000 5 C 2.421266 3.398057 1.381865 2.151680 0.000000 6 H 3.408527 4.283715 2.153022 2.476261 1.098881 7 H 2.761657 3.847908 2.167764 3.111896 1.100756 8 C 1.381946 2.151787 2.421297 3.398074 2.828615 9 H 2.153134 2.476460 3.408595 4.283777 3.916734 10 H 2.167816 3.111949 2.761611 3.847881 2.671442 11 C 2.711320 3.437265 3.046901 3.898057 2.898755 12 H 2.764972 3.146713 3.333898 3.996476 3.576728 13 H 3.400328 4.158760 3.877030 4.833682 3.569127 14 C 3.046932 3.898219 2.711236 3.436940 2.119245 15 H 3.333895 3.996579 2.764992 3.146411 2.402232 16 H 3.877091 4.833840 3.400198 4.158392 2.390815 6 7 8 9 10 6 H 0.000000 7 H 1.852521 0.000000 8 C 3.916722 2.671510 0.000000 9 H 4.996516 3.728037 1.098881 0.000000 10 H 3.727980 2.094702 1.100771 1.852523 0.000000 11 C 3.680753 2.916812 2.119284 2.576641 2.368747 12 H 4.347215 3.802051 2.402047 2.548128 3.042099 13 H 4.379107 3.250134 2.390915 2.602436 2.315791 14 C 2.576474 2.368849 2.898887 3.680949 2.916920 15 H 2.548217 3.042360 3.576815 4.347328 3.802155 16 H 2.602158 2.315878 3.569330 4.379380 3.250333 11 12 13 14 15 11 C 0.000000 12 H 1.099625 0.000000 13 H 1.100208 1.858185 0.000000 14 C 1.382967 2.154726 2.155059 0.000000 15 H 2.154741 2.482848 3.101227 1.099631 0.000000 16 H 2.155038 3.101212 2.482895 1.100223 1.858216 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 1.255300 0.698345 -0.286718 2 1 0 1.843487 1.222037 -1.057324 3 6 0 1.254830 -0.699138 -0.286622 4 1 0 1.842453 -1.223291 -1.057347 5 6 0 0.383277 -1.414368 0.512372 6 1 0 0.271474 -2.498281 0.370340 7 1 0 0.089133 -1.047317 1.507569 8 6 0 0.384160 1.414247 0.512265 9 1 0 0.273070 2.498235 0.370250 10 1 0 0.089765 1.047385 1.507473 11 6 0 -1.455790 0.691886 -0.252027 12 1 0 -1.300304 1.241849 -1.191463 13 1 0 -2.000476 1.241961 0.529761 14 6 0 -1.456175 -0.691081 -0.252137 15 1 0 -1.301039 -1.240999 -1.191664 16 1 0 -2.001176 -1.240934 0.529607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761443 3.8583765 2.4541116 ********************************************************************** 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 -- -1.36473 -1.17077 -1.10551 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61837 -0.58399 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32498 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165128 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878536 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165126 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878548 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169123 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897614 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 0.890075 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897606 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890076 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212145 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892001 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 0.895376 0.000000 0.000000 0.000000 14 C 0.000000 4.212132 0.000000 0.000000 15 H 0.000000 0.000000 0.891997 0.000000 16 H 0.000000 0.000000 0.000000 0.895378 Mulliken charges: 1 1 C -0.165128 2 H 0.121464 3 C -0.165126 4 H 0.121452 5 C -0.169123 6 H 0.102386 7 H 0.109925 8 C -0.169140 9 H 0.102394 10 H 0.109924 11 C -0.212145 12 H 0.107999 13 H 0.104624 14 C -0.212132 15 H 0.108003 16 H 0.104622 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043663 3 C -0.043674 5 C 0.043189 8 C 0.043179 11 C 0.000477 14 C 0.000493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= 0.0002 Z= 0.1265 Tot= 0.5605 N-N= 1.421986830605D+02 E-N=-2.403653046217D+02 KE=-2.140078577364D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RAM1|ZDO|C6H10|LH2213|25-Jan-2016|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,0.6948375666,-0.9229707324,-0.289 8050261|H,1.2173598176,-1.5939115269,-0.9904174783|C,-0.7026408264,-0. 9237058364,-0.2862633903|H,-1.2279606369,-1.5950106272,-0.9844361957|C ,-1.4169575188,0.0318282445,0.4110571388|H,-2.5013339073,0.1259469997, 0.2600287269|H,-1.0478664401,0.4367248118,1.365779757|C,1.4116481841,0 .0333948346,0.4039688849|H,2.4951654743,0.1286894409,0.2476107283|H,1. 0468285298,0.437904956,1.3605116543|C,0.6853560512,1.7747081379,-0.561 2733222|H,1.233250229,1.5146721761,-1.4785347938|H,1.2366738872,2.4046 201658,0.1526713498|C,-0.6976062816,1.7738768344,-0.5579637635|H,-1.24 95902033,1.5132247487,-1.4726019356|H,-1.2462137354,2.4031431925,0.158 6557156||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=7.539e-0 09|RMSF=2.136e-005|Dipole=-0.0000664,0.2190881,0.0252227|PG=C01 [X(C6H 10)]||@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 25 14:41:25 2016. 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=2,75=-5,116=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: "H:\Transition structures experiment\TDAC(ii).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6948375666,-0.9229707324,-0.2898050261 H,0,1.2173598176,-1.5939115269,-0.9904174783 C,0,-0.7026408264,-0.9237058364,-0.2862633903 H,0,-1.2279606369,-1.5950106272,-0.9844361957 C,0,-1.4169575188,0.0318282445,0.4110571388 H,0,-2.5013339073,0.1259469997,0.2600287269 H,0,-1.0478664401,0.4367248118,1.365779757 C,0,1.4116481841,0.0333948346,0.4039688849 H,0,2.4951654743,0.1286894409,0.2476107283 H,0,1.0468285298,0.437904956,1.3605116543 C,0,0.6853560512,1.7747081379,-0.5612733222 H,0,1.233250229,1.5146721761,-1.4785347938 H,0,1.2366738872,2.4046201658,0.1526713498 C,0,-0.6976062816,1.7738768344,-0.5579637635 H,0,-1.2495902033,1.5132247487,-1.4726019356 H,0,-1.2462137354,2.4031431925,0.1586557156 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(1,8) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(3,5) 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) 2.1192 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1193 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.383 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.393 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.6461 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 121.1839 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3905 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1872 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.6427 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 119.998 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 121.2451 calculate D2E/DX2 analytically ! ! A9 A(3,5,14) 99.335 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 114.745 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 101.6369 calculate D2E/DX2 analytically ! ! A12 A(7,5,14) 88.8772 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 120.0017 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 121.2419 calculate D2E/DX2 analytically ! ! A15 A(1,8,11) 99.335 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.7441 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 101.6455 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 88.8689 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 90.8518 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 90.18 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.9452 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.2783 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.0071 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 119.9929 calculate D2E/DX2 analytically ! ! A25 A(5,14,11) 109.9393 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 90.8646 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 90.1757 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.0081 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 119.9898 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.2796 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0168 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -169.8658 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) 169.8499 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) 0.0009 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 0.6412 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -155.6445 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,11) 109.9784 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,9) -169.1005 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,10) 34.6138 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,11) -59.7633 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 169.0941 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) -34.6191 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,14) 59.7686 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -0.6298 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,7) 155.6571 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,14) -109.9552 calculate D2E/DX2 analytically ! ! D17 D(3,5,14,11) -51.8479 calculate D2E/DX2 analytically ! ! D18 D(3,5,14,15) 70.6691 calculate D2E/DX2 analytically ! ! D19 D(3,5,14,16) -174.0452 calculate D2E/DX2 analytically ! ! D20 D(6,5,14,11) -175.2949 calculate D2E/DX2 analytically ! ! D21 D(6,5,14,15) -52.778 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,16) 62.5078 calculate D2E/DX2 analytically ! ! D23 D(7,5,14,11) 69.6549 calculate D2E/DX2 analytically ! ! D24 D(7,5,14,15) -167.8281 calculate D2E/DX2 analytically ! ! D25 D(7,5,14,16) -52.5424 calculate D2E/DX2 analytically ! ! D26 D(1,8,11,12) -70.6822 calculate D2E/DX2 analytically ! ! D27 D(1,8,11,13) 174.0334 calculate D2E/DX2 analytically ! ! D28 D(1,8,11,14) 51.8295 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 52.7716 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -62.5127 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 175.2834 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 167.8197 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 52.5353 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -69.6686 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,5) 0.0099 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -103.1725 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 102.3156 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,5) 103.1796 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -0.0028 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -154.5147 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,5) -102.3067 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 154.5109 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -0.001 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694838 -0.922971 -0.289805 2 1 0 1.217360 -1.593912 -0.990417 3 6 0 -0.702641 -0.923706 -0.286263 4 1 0 -1.227961 -1.595011 -0.984436 5 6 0 -1.416958 0.031828 0.411057 6 1 0 -2.501334 0.125947 0.260029 7 1 0 -1.047866 0.436725 1.365780 8 6 0 1.411648 0.033395 0.403969 9 1 0 2.495165 0.128689 0.247611 10 1 0 1.046829 0.437905 1.360512 11 6 0 0.685356 1.774708 -0.561273 12 1 0 1.233250 1.514672 -1.478535 13 1 0 1.236674 2.404620 0.152671 14 6 0 -0.697606 1.773877 -0.557964 15 1 0 -1.249590 1.513225 -1.472602 16 1 0 -1.246214 2.403143 0.158656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101839 0.000000 3 C 1.397483 2.152071 0.000000 4 H 2.152046 2.445328 1.101842 0.000000 5 C 2.421266 3.398057 1.381865 2.151680 0.000000 6 H 3.408527 4.283715 2.153022 2.476261 1.098881 7 H 2.761657 3.847908 2.167764 3.111896 1.100756 8 C 1.381946 2.151787 2.421297 3.398074 2.828615 9 H 2.153134 2.476460 3.408595 4.283777 3.916734 10 H 2.167816 3.111949 2.761611 3.847881 2.671442 11 C 2.711320 3.437265 3.046901 3.898057 2.898755 12 H 2.764972 3.146713 3.333898 3.996476 3.576728 13 H 3.400328 4.158760 3.877030 4.833682 3.569127 14 C 3.046932 3.898219 2.711236 3.436940 2.119245 15 H 3.333895 3.996579 2.764992 3.146411 2.402232 16 H 3.877091 4.833840 3.400198 4.158392 2.390815 6 7 8 9 10 6 H 0.000000 7 H 1.852521 0.000000 8 C 3.916722 2.671510 0.000000 9 H 4.996516 3.728037 1.098881 0.000000 10 H 3.727980 2.094702 1.100771 1.852523 0.000000 11 C 3.680753 2.916812 2.119284 2.576641 2.368747 12 H 4.347215 3.802051 2.402047 2.548128 3.042099 13 H 4.379107 3.250134 2.390915 2.602436 2.315791 14 C 2.576474 2.368849 2.898887 3.680949 2.916920 15 H 2.548217 3.042360 3.576815 4.347328 3.802155 16 H 2.602158 2.315878 3.569330 4.379380 3.250333 11 12 13 14 15 11 C 0.000000 12 H 1.099625 0.000000 13 H 1.100208 1.858185 0.000000 14 C 1.382967 2.154726 2.155059 0.000000 15 H 2.154741 2.482848 3.101227 1.099631 0.000000 16 H 2.155038 3.101212 2.482895 1.100223 1.858216 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 1.255300 0.698345 -0.286718 2 1 0 1.843487 1.222037 -1.057324 3 6 0 1.254830 -0.699138 -0.286622 4 1 0 1.842453 -1.223291 -1.057347 5 6 0 0.383277 -1.414368 0.512372 6 1 0 0.271474 -2.498281 0.370340 7 1 0 0.089133 -1.047317 1.507569 8 6 0 0.384160 1.414247 0.512265 9 1 0 0.273070 2.498235 0.370250 10 1 0 0.089765 1.047385 1.507473 11 6 0 -1.455790 0.691886 -0.252027 12 1 0 -1.300304 1.241849 -1.191463 13 1 0 -2.000476 1.241961 0.529761 14 6 0 -1.456175 -0.691081 -0.252137 15 1 0 -1.301039 -1.240999 -1.191664 16 1 0 -2.001176 -1.240934 0.529607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761443 3.8583765 2.4541116 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 142.1986830605 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: "H:\Transition structures experiment\TDAC(ii).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) = 0.111654662378 A.U. after 2 cycles NFock= 1 Conv=0.93D-09 -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=8.28D-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=3.88D-09 Max=2.86D-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 -- -1.36473 -1.17077 -1.10551 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61837 -0.58399 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32498 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165128 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878536 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165126 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878548 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169123 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897614 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 0.890075 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897606 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890076 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212145 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892001 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 0.895376 0.000000 0.000000 0.000000 14 C 0.000000 4.212132 0.000000 0.000000 15 H 0.000000 0.000000 0.891997 0.000000 16 H 0.000000 0.000000 0.000000 0.895378 Mulliken charges: 1 1 C -0.165128 2 H 0.121464 3 C -0.165126 4 H 0.121452 5 C -0.169123 6 H 0.102386 7 H 0.109925 8 C -0.169140 9 H 0.102394 10 H 0.109924 11 C -0.212145 12 H 0.107999 13 H 0.104624 14 C -0.212132 15 H 0.108003 16 H 0.104622 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043663 3 C -0.043674 5 C 0.043189 8 C 0.043179 11 C 0.000477 14 C 0.000493 APT charges: 1 1 C -0.168923 2 H 0.101531 3 C -0.168965 4 H 0.101515 5 C -0.032778 6 H 0.067330 7 H 0.044891 8 C -0.032805 9 H 0.067336 10 H 0.044885 11 C -0.129089 12 H 0.052423 13 H 0.064622 14 C -0.129059 15 H 0.052422 16 H 0.064624 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067392 3 C -0.067450 5 C 0.079444 8 C 0.079417 11 C -0.012044 14 C -0.012012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= 0.0002 Z= 0.1265 Tot= 0.5605 N-N= 1.421986830605D+02 E-N=-2.403653046197D+02 KE=-2.140078577387D+01 Exact polarizability: 66.766 0.004 74.365 -8.390 0.004 41.028 Approx polarizability: 55.351 0.003 63.275 -7.299 0.003 28.364 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 --- -956.3620 -0.0379 -0.0133 -0.0032 3.2322 4.5934 Low frequencies --- 5.5784 147.3756 246.6218 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3288423 1.4052031 1.2371233 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 -- -956.3620 147.3756 246.6218 Red. masses -- 6.2255 1.9526 4.8565 Frc consts -- 3.3548 0.0250 0.1740 IR Inten -- 5.6264 0.2694 0.3398 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 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 10 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 11 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 12 1 0.22 0.06 0.09 -0.21 0.23 0.29 -0.19 0.27 0.02 13 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 14 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 15 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.20 0.27 -0.02 16 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 4 5 6 A A A Frequencies -- 272.4553 389.6336 422.1606 Red. masses -- 2.8223 2.8255 2.0644 Frc consts -- 0.1234 0.2527 0.2168 IR Inten -- 0.4649 0.0431 2.4985 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 0.09 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 0.01 -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 -0.05 0.01 -0.29 -0.08 -0.21 0.33 0.09 0.01 -0.07 10 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 -0.28 0.02 -0.12 11 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 0.02 -0.02 12 1 -0.25 0.00 0.06 -0.05 0.01 0.00 -0.20 0.05 -0.02 13 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 -0.17 -0.04 -0.02 14 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 0.02 0.02 15 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 0.20 0.05 0.02 16 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 0.17 -0.04 0.02 7 8 9 A A A Frequencies -- 506.0452 629.6300 685.4274 Red. masses -- 3.5552 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8480 0.5529 1.2989 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 0.06 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 -0.02 -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 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 10 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 11 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 12 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 13 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 14 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 15 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 16 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 10 11 12 A A A Frequencies -- 729.4779 816.7433 876.3244 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2652 0.3664 0.3659 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 0.35 0.11 0.30 -0.44 -0.13 -0.30 0.01 0.00 0.02 10 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 0.04 -0.01 0.01 11 6 0.02 0.00 0.02 -0.04 0.01 -0.02 -0.01 0.00 0.02 12 1 -0.01 0.01 0.02 -0.04 -0.02 -0.04 -0.09 -0.42 -0.26 13 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 0.23 0.42 -0.13 14 6 0.02 0.00 0.02 0.04 0.01 0.02 -0.01 0.00 0.02 15 1 -0.01 -0.01 0.02 0.04 -0.02 0.03 -0.09 0.42 -0.26 16 1 0.00 0.02 0.02 0.04 0.03 0.04 0.23 -0.42 -0.13 13 14 15 A A A Frequencies -- 916.1348 923.1963 938.4199 Red. masses -- 1.2152 1.1522 1.0718 Frc consts -- 0.6009 0.5786 0.5561 IR Inten -- 2.2464 29.2639 0.9504 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 0.32 0.05 0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 10 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 0.05 12 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 13 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 15 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 16 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 16 17 18 A A A Frequencies -- 984.3468 992.4960 1046.3506 Red. masses -- 1.4586 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6434 2.4811 1.3746 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 0.15 0.02 0.06 -0.26 0.11 0.42 0.27 0.06 0.16 10 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 11 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 12 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 13 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 14 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 15 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 16 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 0.32 -0.07 0.17 19 20 21 A A A Frequencies -- 1088.4984 1100.5985 1101.0897 Red. masses -- 1.5751 1.2070 1.3601 Frc consts -- 1.0995 0.8614 0.9716 IR Inten -- 0.1023 35.2354 0.0453 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 0.21 -0.11 -0.36 0.27 0.04 0.12 -0.38 0.00 0.02 10 1 -0.37 0.22 0.02 0.34 0.05 0.11 -0.24 -0.19 -0.15 11 6 0.04 0.01 0.01 -0.04 0.00 -0.02 0.08 0.01 0.02 12 1 -0.20 -0.01 -0.04 0.35 0.11 0.11 -0.30 -0.04 -0.07 13 1 -0.12 -0.04 -0.06 0.31 0.09 0.15 -0.27 -0.10 -0.13 14 6 -0.04 0.01 -0.01 -0.04 0.00 -0.02 -0.08 0.01 -0.02 15 1 0.20 -0.01 0.04 0.35 -0.11 0.11 0.31 -0.04 0.08 16 1 0.12 -0.04 0.06 0.31 -0.09 0.15 0.28 -0.10 0.13 22 23 24 A A A Frequencies -- 1170.6301 1208.3060 1268.0025 Red. masses -- 1.4780 1.1968 1.1693 Frc consts -- 1.1934 1.0295 1.1077 IR Inten -- 0.0805 0.2401 0.4080 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 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 10 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 13 1 0.13 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 16 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 25 26 27 A A A Frequencies -- 1353.6462 1370.8304 1393.0592 Red. masses -- 1.1969 1.2488 1.1026 Frc consts -- 1.2922 1.3826 1.2607 IR Inten -- 0.0218 0.4079 0.7281 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 -0.10 0.03 0.11 0.08 -0.04 -0.22 -0.22 0.03 0.40 10 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 -0.13 0.40 0.10 11 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 -0.03 0.00 12 1 -0.07 0.39 0.17 -0.11 0.26 0.12 -0.07 0.16 0.09 13 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 0.02 0.17 -0.12 14 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00 15 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 0.07 0.16 -0.09 16 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 -0.02 0.17 0.12 28 29 30 A A A Frequencies -- 1395.5912 1484.0317 1540.4789 Red. masses -- 1.1157 1.8375 3.7942 Frc consts -- 1.2803 2.3843 5.3049 IR Inten -- 0.2958 0.9716 3.6786 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 0.06 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 0.06 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 -0.10 0.01 0.17 -0.20 -0.03 0.43 -0.21 0.00 0.09 10 1 -0.08 0.17 0.04 -0.03 0.42 0.07 -0.19 -0.02 -0.08 11 6 -0.01 0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 12 1 0.16 -0.37 -0.22 -0.08 0.04 0.04 0.28 -0.12 -0.18 13 1 -0.03 -0.36 0.27 -0.05 0.04 -0.10 0.08 -0.11 0.33 14 6 0.01 0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 15 1 -0.16 -0.37 0.22 -0.08 -0.04 0.04 0.28 0.12 -0.18 16 1 0.03 -0.36 -0.27 -0.05 -0.04 -0.10 0.08 0.11 0.33 31 32 33 A A A Frequencies -- 1689.5749 1720.3119 3144.6944 Red. masses -- 6.6510 8.8674 1.0978 Frc consts -- 11.1865 15.4619 6.3965 IR Inten -- 3.8900 0.0622 0.0033 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 0.20 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 4 1 -0.05 -0.36 -0.01 0.07 0.01 0.01 -0.05 0.04 0.06 5 6 -0.19 -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 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.09 0.01 10 1 0.07 0.21 -0.09 0.12 0.17 0.01 -0.05 -0.06 0.17 11 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 12 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.38 13 1 -0.05 -0.03 -0.02 -0.13 -0.03 0.14 0.24 -0.26 -0.34 14 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 15 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.24 0.38 16 1 0.05 -0.02 0.02 -0.13 0.03 0.14 -0.25 -0.26 0.34 34 35 36 A A A Frequencies -- 3149.2095 3150.6797 3174.2253 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3834 6.5810 IR Inten -- 3.0281 0.7849 7.6493 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 -0.18 -0.16 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 0.13 -0.12 -0.17 0.19 -0.17 -0.25 0.04 -0.03 -0.05 5 6 0.01 -0.04 -0.04 0.01 -0.04 -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 0.51 -0.14 0.16 0.47 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 0.04 -0.31 0.02 -0.03 0.27 -0.02 0.01 -0.05 0.01 10 1 -0.16 -0.18 0.53 0.13 0.15 -0.44 0.00 0.00 0.01 11 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 -0.01 -0.06 12 1 0.00 0.01 -0.02 0.02 0.08 -0.12 -0.05 -0.22 0.33 13 1 0.02 -0.02 -0.03 0.08 -0.09 -0.11 -0.28 0.30 0.40 14 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 0.01 -0.06 15 1 0.00 -0.02 -0.03 -0.02 0.08 0.12 -0.05 0.22 0.33 16 1 0.03 0.03 -0.04 -0.08 -0.08 0.11 -0.28 -0.30 0.40 37 38 39 A A A Frequencies -- 3174.6063 3183.4697 3187.2587 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4430 6.4835 6.2887 IR Inten -- 12.3691 42.1990 18.2905 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 -0.26 -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 0.03 -0.21 0.02 0.01 -0.09 0.00 0.01 -0.07 0.01 10 1 -0.08 -0.08 0.25 -0.07 -0.07 0.22 0.02 0.03 -0.06 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 12 1 0.00 -0.01 0.02 0.01 0.02 -0.04 0.09 0.28 -0.49 13 1 0.00 0.00 0.00 -0.05 0.05 0.07 -0.19 0.18 0.29 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 15 1 0.00 -0.01 -0.03 0.01 -0.02 -0.04 0.09 -0.28 -0.49 16 1 0.00 0.00 0.00 -0.05 -0.05 0.07 -0.19 -0.18 0.29 40 41 42 A A A Frequencies -- 3195.9240 3197.8815 3198.5812 Red. masses -- 1.0518 1.0549 1.0505 Frc consts -- 6.3293 6.3562 6.3320 IR Inten -- 2.2076 4.4104 40.6976 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 0.45 0.07 0.07 0.61 0.09 -0.04 -0.37 -0.05 7 1 0.07 -0.10 -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 -0.05 0.47 -0.07 0.06 -0.61 0.09 0.04 -0.36 0.05 10 1 -0.07 -0.11 0.25 0.08 0.12 -0.29 0.06 0.09 -0.21 11 6 -0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 0.03 0.00 12 1 -0.05 -0.16 0.29 -0.01 -0.03 0.06 -0.06 -0.19 0.34 13 1 0.14 -0.14 -0.21 0.04 -0.04 -0.06 0.18 -0.18 -0.27 14 6 0.01 0.03 0.01 0.00 -0.01 0.00 0.01 0.03 0.00 15 1 0.05 -0.16 -0.29 -0.01 0.02 0.05 0.06 -0.19 -0.34 16 1 -0.14 -0.14 0.21 0.04 0.04 -0.05 -0.18 -0.18 0.27 ------------------- - 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 -- 412.40441 467.74627 735.39492 X 0.99964 0.00014 -0.02693 Y -0.00014 1.00000 0.00001 Z 0.02693 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21002 0.18517 0.11778 Rotational constants (GHZ): 4.37614 3.85838 2.45411 1 imaginary frequencies ignored. Zero-point vibrational energy 371823.4 (Joules/Mol) 88.86793 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.04 354.83 392.00 560.60 607.39 (Kelvin) 728.09 905.90 986.18 1049.55 1175.11 1260.83 1318.11 1328.27 1350.18 1416.25 1427.98 1505.46 1566.10 1583.51 1584.22 1684.27 1738.48 1824.37 1947.59 1972.32 2004.30 2007.94 2135.19 2216.40 2430.92 2475.14 4524.51 4531.00 4533.12 4567.00 4567.54 4580.30 4585.75 4598.22 4601.03 4602.04 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= 0.112361 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259451 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 76.569 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.966 17.924 10.987 Vibration 1 0.617 1.906 2.706 Vibration 2 0.661 1.768 1.755 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 0.207898D-51 -51.682149 -119.002546 Total V=0 0.287353D+14 13.458416 30.989147 Vib (Bot) 0.527570D-64 -64.277720 -148.004920 Vib (Bot) 1 0.137690D+01 0.138902 0.319834 Vib (Bot) 2 0.792640D+00 -0.100924 -0.232386 Vib (Bot) 3 0.708442D+00 -0.149696 -0.344687 Vib (Bot) 4 0.460890D+00 -0.336403 -0.774596 Vib (Bot) 5 0.415243D+00 -0.381698 -0.878892 Vib (Bot) 6 0.323033D+00 -0.490753 -1.130001 Vib (V=0) 0.729197D+01 0.862845 1.986774 Vib (V=0) 1 0.196487D+01 0.293334 0.675427 Vib (V=0) 2 0.143717D+01 0.157507 0.362672 Vib (V=0) 3 0.136712D+01 0.135805 0.312703 Vib (V=0) 4 0.118001D+01 0.071887 0.165527 Vib (V=0) 5 0.114994D+01 0.060676 0.139713 Vib (V=0) 6 0.109527D+01 0.039522 0.091004 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134826D+06 5.129774 11.811740 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026229 0.000055014 0.000051213 2 1 0.000002213 0.000004534 0.000001463 3 6 0.000029646 0.000005856 -0.000019132 4 1 -0.000001467 -0.000009287 0.000006168 5 6 0.000011288 0.000012511 -0.000009474 6 1 -0.000003531 0.000001407 0.000001236 7 1 -0.000000077 0.000003612 0.000004938 8 6 -0.000070722 -0.000047901 -0.000042326 9 1 -0.000004223 -0.000000271 -0.000006313 10 1 0.000003775 -0.000002769 -0.000002529 11 6 -0.000040264 -0.000016689 0.000001798 12 1 0.000002256 0.000003135 -0.000009202 13 1 -0.000002548 0.000001324 0.000005238 14 6 0.000044454 -0.000007655 0.000020822 15 1 -0.000000058 -0.000002012 -0.000000010 16 1 0.000003032 -0.000000810 -0.000003890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070722 RMS 0.000021363 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091995 RMS 0.000012651 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 --- -0.09597 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03322 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06758 0.08096 0.10013 0.11567 Eigenvalues --- 0.11661 0.13406 0.15900 0.34582 0.34606 Eigenvalues --- 0.34659 0.34681 0.35458 0.36050 0.36505 Eigenvalues --- 0.36920 0.37148 0.37439 0.46849 0.60897 Eigenvalues --- 0.61205 0.72698 Eigenvectors required to have negative eigenvalues: R8 R11 D40 D42 R14 1 0.57800 0.57800 -0.17505 0.17501 -0.15646 D9 D12 D6 D15 R2 1 -0.15249 0.15247 -0.14057 0.14054 0.13474 Angle between quadratic step and forces= 70.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010116 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R2 2.64086 -0.00003 0.00000 -0.00001 -0.00001 2.64085 R3 2.61150 -0.00009 0.00000 -0.00016 -0.00016 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61135 0.00000 0.00000 -0.00001 -0.00001 2.61134 R6 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R7 2.08013 0.00001 0.00000 0.00002 0.00002 2.08015 R8 4.00479 -0.00002 0.00000 0.00004 0.00004 4.00483 R9 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R10 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R11 4.00487 -0.00001 0.00000 -0.00004 -0.00004 4.00483 R12 2.07799 0.00001 0.00000 0.00002 0.00002 2.07801 R13 2.07909 0.00000 0.00000 0.00002 0.00002 2.07911 R14 2.61343 -0.00005 0.00000 -0.00010 -0.00010 2.61333 R15 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R16 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 A1 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A2 2.08822 -0.00001 0.00000 -0.00002 -0.00002 2.08820 A3 2.11506 0.00000 0.00000 0.00001 0.00001 2.11507 A4 2.06630 0.00001 0.00000 0.00004 0.00004 2.06635 A5 2.11512 -0.00001 0.00000 -0.00005 -0.00005 2.11507 A6 2.08816 0.00001 0.00000 0.00004 0.00004 2.08820 A7 2.09436 0.00000 0.00000 0.00002 0.00002 2.09438 A8 2.11613 0.00000 0.00000 0.00002 0.00002 2.11615 A9 1.73372 0.00000 0.00000 0.00007 0.00007 1.73379 A10 2.00268 0.00000 0.00000 -0.00003 -0.00003 2.00265 A11 1.77390 0.00000 0.00000 0.00002 0.00002 1.77392 A12 1.55120 0.00000 0.00000 -0.00013 -0.00013 1.55107 A13 2.09442 -0.00001 0.00000 -0.00004 -0.00004 2.09438 A14 2.11607 0.00001 0.00000 0.00008 0.00008 2.11615 A15 1.73372 0.00002 0.00000 0.00007 0.00007 1.73379 A16 2.00266 0.00000 0.00000 -0.00002 -0.00002 2.00265 A17 1.77405 -0.00001 0.00000 -0.00013 -0.00013 1.77392 A18 1.55106 0.00000 0.00000 0.00002 0.00002 1.55107 A19 1.58566 0.00000 0.00000 0.00012 0.00012 1.58578 A20 1.57394 0.00001 0.00000 -0.00007 -0.00007 1.57387 A21 1.91891 -0.00001 0.00000 -0.00006 -0.00006 1.91884 A22 2.01199 0.00000 0.00000 0.00001 0.00001 2.01199 A23 2.09452 0.00000 0.00000 0.00003 0.00003 2.09455 A24 2.09427 -0.00001 0.00000 -0.00003 -0.00003 2.09424 A25 1.91880 0.00000 0.00000 0.00004 0.00004 1.91884 A26 1.58589 0.00000 0.00000 -0.00011 -0.00011 1.58578 A27 1.57386 0.00000 0.00000 0.00001 0.00001 1.57387 A28 2.09454 0.00000 0.00000 0.00002 0.00002 2.09455 A29 2.09422 0.00000 0.00000 0.00002 0.00002 2.09424 A30 2.01201 0.00000 0.00000 -0.00002 -0.00002 2.01199 D1 -0.00029 0.00001 0.00000 0.00029 0.00029 0.00000 D2 -2.96472 0.00000 0.00000 0.00005 0.00005 -2.96467 D3 2.96444 0.00000 0.00000 0.00023 0.00023 2.96467 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 0.01119 0.00000 0.00000 0.00004 0.00004 0.01123 D6 -2.71651 0.00000 0.00000 0.00000 0.00000 -2.71651 D7 1.91949 0.00000 0.00000 -0.00009 -0.00009 1.91940 D8 -2.95136 0.00000 0.00000 0.00011 0.00011 -2.95126 D9 0.60413 0.00000 0.00000 0.00006 0.00006 0.60419 D10 -1.04307 0.00000 0.00000 -0.00002 -0.00002 -1.04308 D11 2.95125 0.00000 0.00000 0.00001 0.00001 2.95126 D12 -0.60422 0.00000 0.00000 0.00003 0.00003 -0.60419 D13 1.04316 0.00000 0.00000 -0.00008 -0.00008 1.04308 D14 -0.01099 0.00000 0.00000 -0.00024 -0.00024 -0.01123 D15 2.71673 0.00000 0.00000 -0.00022 -0.00022 2.71651 D16 -1.91908 0.00000 0.00000 -0.00032 -0.00032 -1.91940 D17 -0.90492 0.00000 0.00000 0.00017 0.00017 -0.90475 D18 1.23341 0.00000 0.00000 0.00015 0.00015 1.23356 D19 -3.03766 0.00000 0.00000 0.00013 0.00013 -3.03753 D20 -3.05947 0.00000 0.00000 0.00012 0.00012 -3.05936 D21 -0.92115 0.00000 0.00000 0.00010 0.00010 -0.92105 D22 1.09097 0.00000 0.00000 0.00008 0.00008 1.09105 D23 1.21571 0.00000 0.00000 0.00018 0.00018 1.21588 D24 -2.92915 0.00000 0.00000 0.00016 0.00016 -2.92900 D25 -0.91704 0.00000 0.00000 0.00014 0.00014 -0.91690 D26 -1.23364 0.00001 0.00000 0.00008 0.00008 -1.23356 D27 3.03746 0.00000 0.00000 0.00007 0.00007 3.03753 D28 0.90460 0.00001 0.00000 0.00015 0.00015 0.90475 D29 0.92104 0.00000 0.00000 0.00001 0.00001 0.92105 D30 -1.09105 0.00000 0.00000 0.00001 0.00001 -1.09105 D31 3.05927 0.00000 0.00000 0.00008 0.00008 3.05936 D32 2.92901 0.00000 0.00000 -0.00001 -0.00001 2.92900 D33 0.91691 0.00000 0.00000 -0.00002 -0.00002 0.91690 D34 -1.21595 0.00000 0.00000 0.00006 0.00006 -1.21588 D35 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D36 -1.80070 0.00000 0.00000 -0.00007 -0.00007 -1.80077 D37 1.78574 0.00000 0.00000 -0.00012 -0.00012 1.78562 D38 1.80082 0.00000 0.00000 -0.00005 -0.00005 1.80077 D39 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D40 -2.69679 0.00000 0.00000 0.00000 0.00000 -2.69679 D41 -1.78559 0.00000 0.00000 -0.00003 -0.00003 -1.78562 D42 2.69672 0.00000 0.00000 0.00007 0.00007 2.69679 D43 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.749028D-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(1,8) 1.3819 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,5) 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) 2.1192 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1193 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R14 R(11,14) 1.383 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.393 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.6461 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.1839 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3905 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1872 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.6427 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.998 -DE/DX = 0.0 ! ! A8 A(3,5,7) 121.2451 -DE/DX = 0.0 ! ! A9 A(3,5,14) 99.335 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.745 -DE/DX = 0.0 ! ! A11 A(6,5,14) 101.6369 -DE/DX = 0.0 ! ! A12 A(7,5,14) 88.8772 -DE/DX = 0.0 ! ! A13 A(1,8,9) 120.0017 -DE/DX = 0.0 ! ! A14 A(1,8,10) 121.2419 -DE/DX = 0.0 ! ! A15 A(1,8,11) 99.335 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7441 -DE/DX = 0.0 ! ! A17 A(9,8,11) 101.6455 -DE/DX = 0.0 ! ! A18 A(10,8,11) 88.8689 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.8518 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.18 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.9452 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2783 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0071 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.9929 -DE/DX = 0.0 ! ! A25 A(5,14,11) 109.9393 -DE/DX = 0.0 ! ! A26 A(5,14,15) 90.8646 -DE/DX = 0.0 ! ! A27 A(5,14,16) 90.1757 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0081 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.9898 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2796 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0168 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -169.8658 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 169.8499 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 0.0009 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 0.6412 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -155.6445 -DE/DX = 0.0 ! ! D7 D(2,1,8,11) 109.9784 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) -169.1005 -DE/DX = 0.0 ! ! D9 D(3,1,8,10) 34.6138 -DE/DX = 0.0 ! ! D10 D(3,1,8,11) -59.7633 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 169.0941 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) -34.6191 -DE/DX = 0.0 ! ! D13 D(1,3,5,14) 59.7686 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -0.6298 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) 155.6571 -DE/DX = 0.0 ! ! D16 D(4,3,5,14) -109.9552 -DE/DX = 0.0 ! ! D17 D(3,5,14,11) -51.8479 -DE/DX = 0.0 ! ! D18 D(3,5,14,15) 70.6691 -DE/DX = 0.0 ! ! D19 D(3,5,14,16) -174.0452 -DE/DX = 0.0 ! ! D20 D(6,5,14,11) -175.2949 -DE/DX = 0.0 ! ! D21 D(6,5,14,15) -52.778 -DE/DX = 0.0 ! ! D22 D(6,5,14,16) 62.5078 -DE/DX = 0.0 ! ! D23 D(7,5,14,11) 69.6549 -DE/DX = 0.0 ! ! D24 D(7,5,14,15) -167.8281 -DE/DX = 0.0 ! ! D25 D(7,5,14,16) -52.5424 -DE/DX = 0.0 ! ! D26 D(1,8,11,12) -70.6822 -DE/DX = 0.0 ! ! D27 D(1,8,11,13) 174.0334 -DE/DX = 0.0 ! ! D28 D(1,8,11,14) 51.8295 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 52.7716 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -62.5127 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 175.2834 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 167.8197 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 52.5353 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -69.6686 -DE/DX = 0.0 ! ! D35 D(8,11,14,5) 0.0099 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -103.1725 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 102.3156 -DE/DX = 0.0 ! ! D38 D(12,11,14,5) 103.1796 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -0.0028 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -154.5147 -DE/DX = 0.0 ! ! D41 D(13,11,14,5) -102.3067 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 154.5109 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -0.001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RAM1|ZDO|C6H10|LH2213|25-Jan-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,0.6948375666,-0.9229707324,-0.2898050261|H,1.21 73598176,-1.5939115269,-0.9904174783|C,-0.7026408264,-0.9237058364,-0. 2862633903|H,-1.2279606369,-1.5950106272,-0.9844361957|C,-1.4169575188 ,0.0318282445,0.4110571388|H,-2.5013339073,0.1259469997,0.2600287269|H ,-1.0478664401,0.4367248118,1.365779757|C,1.4116481841,0.0333948346,0. 4039688849|H,2.4951654743,0.1286894409,0.2476107283|H,1.0468285298,0.4 37904956,1.3605116543|C,0.6853560512,1.7747081379,-0.5612733222|H,1.23 3250229,1.5146721761,-1.4785347938|H,1.2366738872,2.4046201658,0.15267 13498|C,-0.6976062816,1.7738768344,-0.5579637635|H,-1.2495902033,1.513 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 25 14:41:28 2016.