Entering Link 1 = C:\G09W\l1.exe PID= 2468. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Dec-2009 ****************************************** %chk=H:\3rd year\Comp labs\Module 3\Cope\Chair & boat\part E.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-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 0.7104 1.32211 -2.57533 C 0.20052 0.30758 -1.90981 C 0.6045 -0.09684 -0.51342 C -0.72121 0.18753 0.24387 C -1.57251 0.6879 -0.89699 C -2.04262 1.91265 -1.0027 H -0.57558 -0.28874 -2.35909 H 1.48591 1.93958 -2.16038 H 0.37714 1.5767 -3.56336 H 1.43257 0.48844 -0.12817 H 0.87966 -1.14454 -0.44285 H -1.11584 -0.7165 0.69705 H -0.59626 0.92363 1.03077 H -1.77798 -0.03082 -1.67223 H -2.63315 2.22242 -1.84377 H -1.85884 2.65704 -0.24974 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.59152 -0.09405 0.50601 C 0.18753 0.31036 1.90239 C 0.69742 1.3249 2.56791 C -2.05561 1.91543 0.99528 C -1.5855 0.69068 0.88957 C -0.73419 0.19032 -0.25129 H -0.58857 -0.28595 2.35167 H 1.41958 0.49122 0.12075 H 0.86668 -1.14175 0.43544 H 1.47292 1.94237 2.15296 H 0.36415 1.57948 3.55594 H -2.64613 2.2252 1.83635 H -1.87183 2.65983 0.24232 H -1.79097 -0.02803 1.66481 H -1.12882 -0.71371 -0.70447 H -0.60924 0.92641 -1.03819 Iteration 1 RMS(Cart)= 0.08476388 RMS(Int)= 0.21983401 Iteration 2 RMS(Cart)= 0.05232881 RMS(Int)= 0.15805426 Iteration 3 RMS(Cart)= 0.05585883 RMS(Int)= 0.10805914 Iteration 4 RMS(Cart)= 0.05793536 RMS(Int)= 0.06608001 Iteration 5 RMS(Cart)= 0.05008433 RMS(Int)= 0.03181801 Iteration 6 RMS(Cart)= 0.03648990 RMS(Int)= 0.01692777 Iteration 7 RMS(Cart)= 0.00063363 RMS(Int)= 0.01692388 Iteration 8 RMS(Cart)= 0.00000188 RMS(Int)= 0.01692388 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.01692388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4125 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,8) 1.0797 1.0746 1.0847 estimate D2E/DX2 ! ! R3 R(1,9) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! R4 R(2,3) 1.4125 1.5089 1.3161 estimate D2E/DX2 ! ! R5 R(2,7) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 2.389 1.553 3.2251 estimate D2E/DX2 ! ! R7 R(3,10) 1.0797 1.0847 1.0746 estimate D2E/DX2 ! ! R8 R(3,11) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R9 R(4,5) 1.4125 1.5089 1.3161 estimate D2E/DX2 ! ! R10 R(4,12) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R11 R(4,13) 1.0797 1.0847 1.0746 estimate D2E/DX2 ! ! R12 R(5,6) 1.4125 1.3161 1.5089 estimate D2E/DX2 ! ! R13 R(5,14) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(6,15) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! R15 R(6,16) 1.0797 1.0746 1.0847 estimate D2E/DX2 ! ! R16 R(1,6) 2.389 3.2251 1.553 estimate D2E/DX2 ! ! A1 A(2,1,8) 119.4368 121.8191 112.8584 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.4553 121.8717 112.7505 estimate D2E/DX2 ! ! A3 A(8,1,9) 113.5805 116.3089 107.7078 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.7684 124.8098 124.8098 estimate D2E/DX2 ! ! A5 A(1,2,7) 117.6119 119.6749 115.5071 estimate D2E/DX2 ! ! A6 A(3,2,7) 117.6119 115.5071 119.6749 estimate D2E/DX2 ! ! A7 A(2,3,4) 82.2006 100.0 64.1422 estimate D2E/DX2 ! ! A8 A(2,3,10) 119.4368 112.8584 121.8191 estimate D2E/DX2 ! ! A9 A(2,3,11) 120.4553 112.7505 121.8717 estimate D2E/DX2 ! ! A10 A(4,3,10) 110.0827 112.3129 108.8153 estimate D2E/DX2 ! ! A11 A(4,3,11) 103.7888 111.1866 98.0704 estimate D2E/DX2 ! ! A12 A(10,3,11) 113.5805 107.7078 116.3089 estimate D2E/DX2 ! ! A13 A(3,4,5) 82.2006 100.0 64.1422 estimate D2E/DX2 ! ! A14 A(3,4,12) 103.7888 111.1866 98.0704 estimate D2E/DX2 ! ! A15 A(3,4,13) 110.0827 112.3129 108.8153 estimate D2E/DX2 ! ! A16 A(5,4,12) 120.4553 112.7505 121.8717 estimate D2E/DX2 ! ! A17 A(5,4,13) 119.4368 112.8584 121.8191 estimate D2E/DX2 ! ! A18 A(12,4,13) 113.5805 107.7078 116.3089 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.7684 124.8098 124.8098 estimate D2E/DX2 ! ! A20 A(4,5,14) 117.6119 115.5071 119.6749 estimate D2E/DX2 ! ! A21 A(6,5,14) 117.6119 119.6749 115.5071 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.4553 121.8717 112.7505 estimate D2E/DX2 ! ! A23 A(5,6,16) 119.4368 121.8191 112.8584 estimate D2E/DX2 ! ! A24 A(15,6,16) 113.5805 116.3089 107.7078 estimate D2E/DX2 ! ! A25 A(2,1,6) 82.2006 64.1422 100.0 estimate D2E/DX2 ! ! A26 A(6,1,8) 110.0827 108.8153 112.3129 estimate D2E/DX2 ! ! A27 A(6,1,9) 103.7888 98.0704 111.1866 estimate D2E/DX2 ! ! A28 A(1,6,5) 82.2006 64.1422 100.0 estimate D2E/DX2 ! ! A29 A(1,6,15) 103.7888 98.0704 111.1866 estimate D2E/DX2 ! ! A30 A(1,6,16) 110.0827 108.8153 112.3129 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 3.5244 1.102 4.8864 estimate D2E/DX2 ! ! D2 D(8,1,2,7) -177.5101 -179.984 -176.1591 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 153.3701 -179.0955 127.2108 estimate D2E/DX2 ! ! D4 D(9,1,2,7) -27.6644 -0.1816 -53.8347 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 105.1787 114.6324 95.8514 estimate D2E/DX2 ! ! D6 D(1,2,3,10) -3.5244 -4.8864 -1.102 estimate D2E/DX2 ! ! D7 D(1,2,3,11) -153.3701 -127.2108 179.0955 estimate D2E/DX2 ! ! D8 D(7,2,3,4) -73.7869 -64.322 -83.0626 estimate D2E/DX2 ! ! D9 D(7,2,3,10) 177.5101 176.1591 179.984 estimate D2E/DX2 ! ! D10 D(7,2,3,11) 27.6644 53.8347 0.1816 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,12) 119.5488 119.3075 121.5951 estimate D2E/DX2 ! ! D13 D(2,3,4,13) -118.5606 -119.9164 -116.9902 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 118.5606 119.9164 116.9902 estimate D2E/DX2 ! ! D15 D(10,3,4,12) -121.8906 -120.7761 -121.4146 estimate D2E/DX2 ! ! D16 D(10,3,4,13) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -119.5488 -119.3075 -121.5951 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 121.8906 120.7761 121.4146 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -105.1787 -114.6324 -95.8514 estimate D2E/DX2 ! ! D21 D(3,4,5,14) 73.7869 64.322 83.0626 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 153.3701 127.2108 -179.0955 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -27.6644 -53.8347 -0.1816 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 3.5244 4.8864 1.102 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -177.5101 -176.1591 -179.984 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -153.3701 179.0955 -127.2108 estimate D2E/DX2 ! ! D27 D(4,5,6,16) -3.5244 -1.102 -4.8864 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 27.6644 0.1816 53.8347 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 177.5101 179.984 176.1591 estimate D2E/DX2 ! ! D30 D(6,1,2,3) -105.1787 -95.8514 -114.6324 estimate D2E/DX2 ! ! D31 D(6,1,2,7) 73.7869 83.0626 64.322 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,15) -119.5488 -121.5951 -119.3075 estimate D2E/DX2 ! ! D34 D(2,1,6,16) 118.5606 116.9902 119.9164 estimate D2E/DX2 ! ! D35 D(8,1,6,5) -118.5606 -116.9902 -119.9164 estimate D2E/DX2 ! ! D36 D(8,1,6,15) 121.8906 121.4146 120.7761 estimate D2E/DX2 ! ! D37 D(8,1,6,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(9,1,6,5) 119.5488 121.5951 119.3075 estimate D2E/DX2 ! ! D39 D(9,1,6,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(9,1,6,16) -121.8906 -121.4146 -120.7761 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 105.1787 95.8514 114.6324 estimate D2E/DX2 ! ! D42 D(14,5,6,1) -73.7869 -83.0626 -64.322 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 0.358328 1.527272 -2.411475 2 6 0 0.197158 0.253691 -1.822283 3 6 0 0.945547 -0.226672 -0.724878 4 6 0 -1.093819 0.210780 0.440084 5 6 0 -1.514953 0.620946 -0.844261 6 6 0 -1.681038 1.964725 -1.246513 7 1 0 -0.562481 -0.392071 -2.229349 8 1 0 1.137864 2.182834 -2.053291 9 1 0 0.102016 1.687088 -3.447792 10 1 0 1.741568 0.379652 -0.319347 11 1 0 1.097599 -1.286585 -0.588301 12 1 0 -1.381007 -0.754914 0.827572 13 1 0 -0.930750 0.952875 1.207181 14 1 0 -1.708269 -0.146295 -1.574832 15 1 0 -2.376590 2.218759 -2.031919 16 1 0 -1.534454 2.756057 -0.526763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412492 0.000000 3 C 2.503150 1.412492 0.000000 4 C 3.460241 2.605142 2.389040 0.000000 5 C 2.605142 2.005673 2.605142 1.412492 0.000000 6 C 2.389040 2.605142 3.460241 2.503150 1.412492 7 H 2.136571 1.076923 2.136571 2.787763 1.962619 8 H 1.079691 2.158676 2.758149 3.884111 3.307368 9 H 1.079439 2.169322 3.433407 4.327249 3.244937 10 H 2.758149 2.158676 1.079691 2.940182 3.307368 11 H 3.433407 2.169322 1.079439 2.846400 3.244937 12 H 4.327249 3.244937 2.846400 1.079439 2.169322 13 H 3.884111 3.307368 2.940182 1.079691 2.158676 14 H 2.787763 1.962619 2.787763 2.136571 1.076923 15 H 2.846400 3.244937 4.327249 3.433407 2.169322 16 H 2.940182 3.307368 3.884111 2.758149 2.158676 6 7 8 9 10 6 C 0.000000 7 H 2.787763 0.000000 8 H 2.940182 3.090680 0.000000 9 H 2.846400 2.499812 1.806482 0.000000 10 H 3.884112 3.090680 2.573419 3.766256 0.000000 11 H 4.327249 2.499812 3.766256 4.243890 1.806482 12 H 3.433407 3.185342 4.824359 5.142127 3.514703 13 H 2.758149 3.708671 4.052485 4.824359 3.130520 14 H 2.136571 1.342248 3.708671 3.185342 3.708671 15 H 1.079439 3.185342 3.514703 2.903594 4.824359 16 H 1.079691 3.708671 3.130520 3.514703 4.052485 11 12 13 14 15 11 H 0.000000 12 H 2.903594 0.000000 13 H 3.514703 1.806482 0.000000 14 H 3.185342 2.499812 3.090680 0.000000 15 H 5.142127 4.243890 3.766256 2.499812 0.000000 16 H 4.824359 3.766256 2.573419 3.090680 1.806482 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251575 -1.194520 -0.197773 2 6 0 0.000000 -1.002836 0.428286 3 6 0 1.251575 -1.194520 -0.197773 4 6 0 1.251575 1.194520 -0.197773 5 6 0 0.000000 1.002836 0.428286 6 6 0 -1.251575 1.194520 -0.197773 7 1 0 0.000000 -0.671124 1.452849 8 1 0 -1.286709 -1.565260 -1.211209 9 1 0 -2.121945 -1.451797 0.386566 10 1 0 1.286709 -1.565260 -1.211209 11 1 0 2.121945 -1.451797 0.386566 12 1 0 2.121945 1.451797 0.386566 13 1 0 1.286709 1.565260 -1.211209 14 1 0 0.000000 0.671124 1.452849 15 1 0 -2.121945 1.451797 0.386566 16 1 0 -1.286709 1.565260 -1.211209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3171212 3.9189744 2.3847297 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5853064067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.442992863 A.U. after 11 cycles Convg = 0.3863D-08 -V/T = 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A2) (B1) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17338 -11.17232 -11.17149 -11.17106 -11.17057 Alpha occ. eigenvalues -- -11.17030 -1.10978 -1.01755 -0.92859 -0.87976 Alpha occ. eigenvalues -- -0.81911 -0.71520 -0.66627 -0.61345 -0.60488 Alpha occ. eigenvalues -- -0.56936 -0.53886 -0.53812 -0.51159 -0.49311 Alpha occ. eigenvalues -- -0.45422 -0.27064 -0.24888 Alpha virt. eigenvalues -- 0.10733 0.11351 0.24325 0.29530 0.31167 Alpha virt. eigenvalues -- 0.31967 0.34947 0.35067 0.36365 0.36569 Alpha virt. eigenvalues -- 0.37153 0.39876 0.48483 0.50254 0.54410 Alpha virt. eigenvalues -- 0.57972 0.62472 0.82475 0.85913 0.95258 Alpha virt. eigenvalues -- 0.96749 0.98259 1.02405 1.02926 1.03729 Alpha virt. eigenvalues -- 1.04902 1.07008 1.10985 1.16320 1.23478 Alpha virt. eigenvalues -- 1.25120 1.25135 1.26118 1.31594 1.32221 Alpha virt. eigenvalues -- 1.36004 1.36205 1.36926 1.37628 1.38157 Alpha virt. eigenvalues -- 1.45313 1.45414 1.60296 1.62384 1.77648 Alpha virt. eigenvalues -- 1.78665 1.79196 2.06664 2.13645 2.38534 Alpha virt. eigenvalues -- 3.02295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268691 0.469863 -0.075113 -0.004838 -0.061433 0.032013 2 C 0.469863 5.846233 0.469863 -0.061433 -0.501670 -0.061433 3 C -0.075113 0.469863 5.268691 0.032013 -0.061433 -0.004838 4 C -0.004838 -0.061433 0.032013 5.268691 0.469863 -0.075113 5 C -0.061433 -0.501670 -0.061433 0.469863 5.846233 0.469863 6 C 0.032013 -0.061433 -0.004838 -0.075113 0.469863 5.268691 7 H -0.044254 0.419862 -0.044254 0.001589 -0.038534 0.001589 8 H 0.395344 -0.052637 0.000211 0.000146 0.001205 -0.001030 9 H 0.391525 -0.048738 0.002047 -0.000019 0.000563 -0.001851 10 H 0.000211 -0.052637 0.395344 -0.001030 0.001205 0.000146 11 H 0.002047 -0.048738 0.391525 -0.001851 0.000563 -0.000019 12 H -0.000019 0.000563 -0.001851 0.391525 -0.048738 0.002047 13 H 0.000146 0.001205 -0.001030 0.395344 -0.052637 0.000211 14 H 0.001589 -0.038534 0.001589 -0.044254 0.419862 -0.044254 15 H -0.001851 0.000563 -0.000019 0.002047 -0.048738 0.391525 16 H -0.001030 0.001205 0.000146 0.000211 -0.052637 0.395344 7 8 9 10 11 12 1 C -0.044254 0.395344 0.391525 0.000211 0.002047 -0.000019 2 C 0.419862 -0.052637 -0.048738 -0.052637 -0.048738 0.000563 3 C -0.044254 0.000211 0.002047 0.395344 0.391525 -0.001851 4 C 0.001589 0.000146 -0.000019 -0.001030 -0.001851 0.391525 5 C -0.038534 0.001205 0.000563 0.001205 0.000563 -0.048738 6 C 0.001589 -0.001030 -0.001851 0.000146 -0.000019 0.002047 7 H 0.481909 0.002058 -0.001322 0.002058 -0.001322 0.000111 8 H 0.002058 0.470241 -0.025696 0.001567 0.000011 0.000001 9 H -0.001322 -0.025696 0.468060 0.000011 -0.000051 -0.000001 10 H 0.002058 0.001567 0.000011 0.470241 -0.025696 0.000005 11 H -0.001322 0.000011 -0.000051 -0.025696 0.468060 -0.000129 12 H 0.000111 0.000001 -0.000001 0.000005 -0.000129 0.468060 13 H -0.000068 -0.000015 0.000001 -0.000146 0.000005 -0.025696 14 H -0.020208 -0.000068 0.000111 -0.000068 0.000111 -0.001322 15 H 0.000111 0.000005 -0.000129 0.000001 -0.000001 -0.000051 16 H -0.000068 -0.000146 0.000005 -0.000015 0.000001 0.000011 13 14 15 16 1 C 0.000146 0.001589 -0.001851 -0.001030 2 C 0.001205 -0.038534 0.000563 0.001205 3 C -0.001030 0.001589 -0.000019 0.000146 4 C 0.395344 -0.044254 0.002047 0.000211 5 C -0.052637 0.419862 -0.048738 -0.052637 6 C 0.000211 -0.044254 0.391525 0.395344 7 H -0.000068 -0.020208 0.000111 -0.000068 8 H -0.000015 -0.000068 0.000005 -0.000146 9 H 0.000001 0.000111 -0.000129 0.000005 10 H -0.000146 -0.000068 0.000001 -0.000015 11 H 0.000005 0.000111 -0.000001 0.000001 12 H -0.025696 -0.001322 -0.000051 0.000011 13 H 0.470241 0.002058 0.000011 0.001567 14 H 0.002058 0.481909 -0.001322 0.002058 15 H 0.000011 -0.001322 0.468060 -0.025696 16 H 0.001567 0.002058 -0.025696 0.470241 Mulliken atomic charges: 1 1 C -0.372890 2 C -0.343538 3 C -0.372890 4 C -0.372890 5 C -0.343538 6 C -0.372890 7 H 0.240741 8 H 0.208804 9 H 0.215484 10 H 0.208804 11 H 0.215484 12 H 0.215484 13 H 0.208804 14 H 0.240741 15 H 0.215484 16 H 0.208804 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051398 2 C -0.102797 3 C 0.051398 4 C 0.051398 5 C -0.102797 6 C 0.051398 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 592.0177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3215 Tot= 0.3215 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8478 YY= -43.1677 ZZ= -36.6153 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0291 YY= -4.2908 ZZ= 2.2616 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1954 XYY= 0.0000 XXY= 0.0000 XXZ= 2.9486 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.9773 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.6272 YYYY= -413.1524 ZZZZ= -91.0990 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.5112 XXZZ= -71.5637 YYZZ= -74.7449 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.285853064067D+02 E-N=-9.951252008843D+02 KE= 2.310856392144D+02 Symmetry A1 KE= 7.417122058069D+01 Symmetry A2 KE= 3.956709425700D+01 Symmetry B1 KE= 4.085580011277D+01 Symmetry B2 KE= 7.649152426395D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009239969 -0.041274008 0.015493502 2 6 0.152719213 -0.009548981 -0.063102210 3 6 -0.010244066 0.016922205 -0.040468104 4 6 -0.023714563 0.019811680 -0.032773254 5 6 -0.125369407 0.050102140 0.095752375 6 6 -0.004230528 -0.038384532 0.023188352 7 1 0.048938915 -0.004314230 -0.021525461 8 1 -0.006140181 -0.001949290 0.004913838 9 1 -0.013765711 0.000300100 0.008302441 10 1 -0.007658608 0.002586050 0.000552645 11 1 -0.014776567 0.003319390 0.005399084 12 1 0.012291017 -0.002486715 -0.010062929 13 1 0.004771427 -0.000080242 -0.006547855 14 1 -0.041652637 0.015118020 0.030223810 15 1 0.013301873 -0.005506005 -0.007159572 16 1 0.006289854 -0.004615582 -0.002186662 ------------------------------------------------------------------- Cartesian Forces: Max 0.152719213 RMS 0.038176929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092728836 RMS 0.031484949 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.00752 0.01824 0.01924 0.01924 0.03319 Eigenvalues --- 0.03364 0.03887 0.04298 0.05204 0.05210 Eigenvalues --- 0.05218 0.05347 0.05612 0.06105 0.07398 Eigenvalues --- 0.07700 0.07754 0.08065 0.08205 0.08694 Eigenvalues --- 0.08726 0.10221 0.10329 0.12361 0.15989 Eigenvalues --- 0.15997 0.17492 0.21968 0.36030 0.36032 Eigenvalues --- 0.36032 0.36032 0.36060 0.36062 0.36062 Eigenvalues --- 0.36062 0.36369 0.36369 0.38858 0.41382 Eigenvalues --- 0.42744 0.436111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D16 D37 D36 D15 D19 1 0.22598 0.22598 0.22152 0.22152 0.22152 D40 D39 D18 D13 D34 1 0.22152 0.21705 0.21705 0.19906 0.19906 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06615 0.06615 0.00000 0.05612 2 R2 0.00345 0.00345 0.00000 0.01824 3 R3 0.00416 0.00416 0.02502 0.01924 4 R4 -0.06615 -0.06615 0.00000 0.01924 5 R5 0.00000 0.00000 0.00000 0.03319 6 R6 0.57356 0.57356 0.06440 0.03364 7 R7 -0.00345 -0.00345 0.00000 0.03887 8 R8 -0.00416 -0.00416 0.06557 0.04298 9 R9 -0.06615 -0.06615 0.00000 0.05204 10 R10 -0.00416 -0.00416 0.01080 0.05210 11 R11 -0.00345 -0.00345 0.00000 0.05218 12 R12 0.06615 0.06615 0.00000 0.05347 13 R13 0.00000 0.00000 0.00000 0.00752 14 R14 0.00416 0.00416 0.00000 0.06105 15 R15 0.00345 0.00345 0.00000 0.07398 16 R16 -0.57356 -0.57356 0.00275 0.07700 17 A1 -0.02759 -0.02759 0.00000 0.07754 18 A2 -0.02827 -0.02827 0.00000 0.08065 19 A3 -0.02613 -0.02613 -0.00544 0.08205 20 A4 0.00000 0.00000 0.00000 0.08694 21 A5 -0.01313 -0.01313 0.00000 0.08726 22 A6 0.01313 0.01313 0.00000 0.10221 23 A7 -0.11184 -0.11184 -0.07534 0.10329 24 A8 0.02759 0.02759 0.00000 0.12361 25 A9 0.02827 0.02827 0.00000 0.15989 26 A10 -0.00838 -0.00838 0.00000 0.15997 27 A11 -0.04188 -0.04188 0.00000 0.17492 28 A12 0.02613 0.02613 0.04927 0.21968 29 A13 -0.11184 -0.11184 0.00000 0.36030 30 A14 -0.04188 -0.04188 -0.00268 0.36032 31 A15 -0.00838 -0.00838 -0.00281 0.36032 32 A16 0.02827 0.02827 -0.00092 0.36032 33 A17 0.02759 0.02759 0.00000 0.36060 34 A18 0.02613 0.02613 -0.00309 0.36062 35 A19 0.00000 0.00000 -0.00031 0.36062 36 A20 0.01313 0.01313 -0.00347 0.36062 37 A21 -0.01313 -0.01313 -0.01452 0.36369 38 A22 -0.02827 -0.02827 -0.00851 0.36369 39 A23 -0.02759 -0.02759 0.00000 0.38858 40 A24 -0.02613 -0.02613 0.00000 0.41382 41 A25 0.11184 0.11184 0.00000 0.42744 42 A26 0.00838 0.00838 -0.06448 0.43611 43 A27 0.04188 0.04188 0.000001000.00000 44 A28 0.11184 0.11184 0.000001000.00000 45 A29 0.04188 0.04188 0.000001000.00000 46 A30 0.00838 0.00838 0.000001000.00000 47 D1 0.01333 0.01333 0.000001000.00000 48 D2 0.01345 0.01345 0.000001000.00000 49 D3 -0.16963 -0.16963 0.000001000.00000 50 D4 -0.16950 -0.16950 0.000001000.00000 51 D5 -0.05647 -0.05647 0.000001000.00000 52 D6 0.01333 0.01333 0.000001000.00000 53 D7 -0.16963 -0.16963 0.000001000.00000 54 D8 -0.05634 -0.05634 0.000001000.00000 55 D9 0.01345 0.01345 0.000001000.00000 56 D10 -0.16950 -0.16950 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00702 0.00702 0.000001000.00000 59 D13 0.00918 0.00918 0.000001000.00000 60 D14 -0.00918 -0.00918 0.000001000.00000 61 D15 -0.00216 -0.00216 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00702 -0.00702 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00216 0.00216 0.000001000.00000 66 D20 0.05647 0.05647 0.000001000.00000 67 D21 0.05634 0.05634 0.000001000.00000 68 D22 0.16963 0.16963 0.000001000.00000 69 D23 0.16950 0.16950 0.000001000.00000 70 D24 -0.01333 -0.01333 0.000001000.00000 71 D25 -0.01345 -0.01345 0.000001000.00000 72 D26 0.16963 0.16963 0.000001000.00000 73 D27 -0.01333 -0.01333 0.000001000.00000 74 D28 0.16950 0.16950 0.000001000.00000 75 D29 -0.01345 -0.01345 0.000001000.00000 76 D30 -0.05647 -0.05647 0.000001000.00000 77 D31 -0.05634 -0.05634 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00702 0.00702 0.000001000.00000 80 D34 0.00918 0.00918 0.000001000.00000 81 D35 -0.00918 -0.00918 0.000001000.00000 82 D36 -0.00216 -0.00216 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00702 -0.00702 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00216 0.00216 0.000001000.00000 87 D41 0.05647 0.05647 0.000001000.00000 88 D42 0.05634 0.05634 0.000001000.00000 RFO step: Lambda0=5.611950795D-02 Lambda=-1.06878937D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.05225904 RMS(Int)= 0.00114240 Iteration 2 RMS(Cart)= 0.00152492 RMS(Int)= 0.00023651 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00023650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023650 ClnCor: largest displacement from symmetrization is 6.80D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66922 -0.06448 0.00000 -0.02195 -0.02260 2.64663 R2 2.04032 -0.00399 0.00000 -0.00159 -0.00159 2.03873 R3 2.03984 -0.00466 0.00000 -0.00186 -0.00186 2.03799 R4 2.66922 -0.06448 0.00000 -0.02350 -0.02260 2.64663 R5 2.03509 -0.02380 0.00000 -0.00968 -0.00968 2.02541 R6 4.51463 0.09273 0.00000 0.12514 0.11170 4.62633 R7 2.04032 -0.00399 0.00000 -0.00167 -0.00159 2.03873 R8 2.03984 -0.00466 0.00000 -0.00196 -0.00186 2.03799 R9 2.66922 -0.06448 0.00000 -0.02350 -0.02260 2.64663 R10 2.03984 -0.00466 0.00000 -0.00196 -0.00186 2.03799 R11 2.04032 -0.00399 0.00000 -0.00167 -0.00159 2.03873 R12 2.66922 -0.06448 0.00000 -0.02195 -0.02260 2.64663 R13 2.03509 -0.02380 0.00000 -0.00968 -0.00968 2.02541 R14 2.03984 -0.00466 0.00000 -0.00186 -0.00186 2.03799 R15 2.04032 -0.00399 0.00000 -0.00159 -0.00159 2.03873 R16 4.51463 0.09273 0.00000 0.11171 0.11170 4.62633 A1 2.08457 -0.00777 0.00000 -0.00664 -0.00594 2.07863 A2 2.10234 -0.00504 0.00000 -0.00429 -0.00481 2.09753 A3 1.98235 0.01070 0.00000 0.00603 0.00588 1.98823 A4 2.17762 0.04533 0.00000 0.02168 0.02199 2.19961 A5 2.05272 -0.02286 0.00000 -0.01122 -0.01148 2.04123 A6 2.05272 -0.02286 0.00000 -0.01092 -0.01148 2.04123 A7 1.43467 0.03920 0.00000 0.03803 0.04022 1.47489 A8 2.08457 -0.00777 0.00000 -0.00600 -0.00594 2.07863 A9 2.10234 -0.00504 0.00000 -0.00363 -0.00481 2.09753 A10 1.92131 -0.04772 0.00000 -0.04072 -0.04049 1.88082 A11 1.81146 0.01081 0.00000 0.00758 0.00879 1.82025 A12 1.98235 0.01070 0.00000 0.00664 0.00588 1.98823 A13 1.43467 0.03920 0.00000 0.03803 0.04022 1.47489 A14 1.81146 0.01081 0.00000 0.00758 0.00879 1.82025 A15 1.92131 -0.04772 0.00000 -0.04072 -0.04049 1.88082 A16 2.10234 -0.00504 0.00000 -0.00363 -0.00481 2.09753 A17 2.08457 -0.00777 0.00000 -0.00600 -0.00594 2.07863 A18 1.98235 0.01070 0.00000 0.00664 0.00588 1.98823 A19 2.17762 0.04533 0.00000 0.02168 0.02199 2.19961 A20 2.05272 -0.02286 0.00000 -0.01092 -0.01148 2.04123 A21 2.05272 -0.02286 0.00000 -0.01122 -0.01148 2.04123 A22 2.10234 -0.00504 0.00000 -0.00429 -0.00481 2.09753 A23 2.08457 -0.00777 0.00000 -0.00664 -0.00594 2.07863 A24 1.98235 0.01070 0.00000 0.00603 0.00588 1.98823 A25 1.43467 0.03920 0.00000 0.04065 0.04022 1.47489 A26 1.92131 -0.04772 0.00000 -0.04053 -0.04049 1.88082 A27 1.81146 0.01081 0.00000 0.00856 0.00879 1.82025 A28 1.43467 0.03920 0.00000 0.04065 0.04022 1.47489 A29 1.81146 0.01081 0.00000 0.00856 0.00879 1.82025 A30 1.92131 -0.04772 0.00000 -0.04053 -0.04049 1.88082 D1 0.06151 0.03045 0.00000 0.04701 0.05019 0.11170 D2 -3.09814 0.00375 0.00000 0.01588 0.01581 -3.08233 D3 2.67681 0.02905 0.00000 0.03828 0.04165 2.71846 D4 -0.48283 0.00235 0.00000 0.00716 0.00727 -0.47556 D5 1.83571 -0.06412 0.00000 -0.07288 -0.07485 1.76087 D6 -0.06151 -0.03045 0.00000 -0.04670 -0.05019 -0.11170 D7 -2.67681 -0.02905 0.00000 -0.04225 -0.04165 -2.71846 D8 -1.28782 -0.03742 0.00000 -0.04175 -0.04047 -1.32829 D9 3.09814 -0.00375 0.00000 -0.01557 -0.01581 3.08233 D10 0.48283 -0.00235 0.00000 -0.01112 -0.00727 0.47556 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08652 0.00263 0.00000 0.00390 0.00402 2.09054 D13 -2.06927 -0.00306 0.00000 -0.00485 -0.00465 -2.07392 D14 2.06927 0.00306 0.00000 0.00485 0.00465 2.07392 D15 -2.12739 0.00569 0.00000 0.00875 0.00867 -2.11872 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08652 -0.00263 0.00000 -0.00390 -0.00402 -2.09054 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12739 -0.00569 0.00000 -0.00875 -0.00867 2.11872 D20 -1.83571 0.06412 0.00000 0.07288 0.07485 -1.76087 D21 1.28782 0.03742 0.00000 0.04175 0.04047 1.32829 D22 2.67681 0.02905 0.00000 0.04225 0.04165 2.71846 D23 -0.48283 0.00235 0.00000 0.01112 0.00727 -0.47556 D24 0.06151 0.03045 0.00000 0.04670 0.05019 0.11170 D25 -3.09814 0.00375 0.00000 0.01557 0.01581 -3.08233 D26 -2.67681 -0.02905 0.00000 -0.03828 -0.04165 -2.71846 D27 -0.06151 -0.03045 0.00000 -0.04701 -0.05019 -0.11170 D28 0.48283 -0.00235 0.00000 -0.00716 -0.00727 0.47556 D29 3.09814 -0.00375 0.00000 -0.01588 -0.01581 3.08233 D30 -1.83571 0.06412 0.00000 0.07156 0.07485 -1.76087 D31 1.28782 0.03742 0.00000 0.04043 0.04047 1.32829 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08652 -0.00263 0.00000 -0.00374 -0.00402 -2.09054 D34 2.06927 0.00306 0.00000 0.00507 0.00465 2.07392 D35 -2.06927 -0.00306 0.00000 -0.00507 -0.00465 -2.07392 D36 2.12739 -0.00569 0.00000 -0.00880 -0.00867 2.11872 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08652 0.00263 0.00000 0.00374 0.00402 2.09054 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12739 0.00569 0.00000 0.00880 0.00867 -2.11872 D41 1.83571 -0.06412 0.00000 -0.07156 -0.07485 1.76087 D42 -1.28782 -0.03742 0.00000 -0.04043 -0.04047 -1.32829 Item Value Threshold Converged? Maximum Force 0.092729 0.000450 NO RMS Force 0.031485 0.000300 NO Maximum Displacement 0.241302 0.001800 NO RMS Displacement 0.052320 0.001200 NO Predicted change in Energy=-7.883633D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382611 1.516753 -2.425624 2 6 0 0.272006 0.238452 -1.864190 3 6 0 0.968172 -0.232240 -0.743789 4 6 0 -1.121652 0.216036 0.449996 5 6 0 -1.588840 0.637611 -0.801206 6 6 0 -1.707213 1.965029 -1.231839 7 1 0 -0.444420 -0.425569 -2.305289 8 1 0 1.131021 2.194061 -2.044769 9 1 0 0.135976 1.676342 -3.463300 10 1 0 1.736475 0.385651 -0.305798 11 1 0 1.129191 -1.290258 -0.610610 12 1 0 -1.415177 -0.744481 0.842828 13 1 0 -0.915266 0.954460 1.208975 14 1 0 -1.835961 -0.127078 -1.510389 15 1 0 -2.408392 2.222119 -2.009862 16 1 0 -1.520719 2.762870 -0.529996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400535 0.000000 3 C 2.496083 1.400535 0.000000 4 C 3.496265 2.701527 2.448150 0.000000 5 C 2.701527 2.179911 2.701527 1.400535 0.000000 6 C 2.448150 2.701527 3.496265 2.496083 1.400535 7 H 2.114492 1.071801 2.114492 2.908934 2.168482 8 H 1.078849 2.143577 2.757899 3.900124 3.371443 9 H 1.078456 2.154805 3.425051 4.362110 3.337768 10 H 2.757899 2.143577 1.078849 2.961230 3.371443 11 H 3.425051 2.154805 1.078456 2.908625 3.337768 12 H 4.362110 3.337768 2.908625 1.078456 2.154805 13 H 3.900124 3.371443 2.961230 1.078849 2.143577 14 H 2.908934 2.168482 2.908934 2.114492 1.071801 15 H 2.908625 3.337768 4.362110 3.425051 2.154805 16 H 2.961230 3.371443 3.900124 2.757899 2.143577 6 7 8 9 10 6 C 0.000000 7 H 2.908934 0.000000 8 H 2.961230 3.067955 0.000000 9 H 2.908625 2.468983 1.808418 0.000000 10 H 3.900124 3.067955 2.580880 3.767930 0.000000 11 H 4.362110 2.468983 3.767930 4.233797 1.808418 12 H 3.425051 3.309791 4.843178 5.177760 3.539697 13 H 2.757899 3.804764 4.038657 4.843178 3.106414 14 H 2.114492 1.630137 3.804764 3.309791 3.804764 15 H 1.078456 3.309791 3.539697 2.980631 4.843178 16 H 1.078849 3.804764 3.106414 3.539697 4.038657 11 12 13 14 15 11 H 0.000000 12 H 2.980631 0.000000 13 H 3.539697 1.808418 0.000000 14 H 3.309791 2.468983 3.067955 0.000000 15 H 5.177760 4.233797 3.767930 2.468983 0.000000 16 H 4.843178 3.767930 2.580880 3.067955 1.808418 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248041 1.224075 0.195341 2 6 0 0.000000 1.089956 -0.425869 3 6 0 1.248041 1.224075 0.195341 4 6 0 1.248041 -1.224075 0.195341 5 6 0 0.000000 -1.089956 -0.425869 6 6 0 -1.248041 -1.224075 0.195341 7 1 0 0.000000 0.815069 -1.461820 8 1 0 -1.290440 1.553207 1.221883 9 1 0 -2.116898 1.490316 -0.385410 10 1 0 1.290440 1.553207 1.221883 11 1 0 2.116898 1.490316 -0.385410 12 1 0 2.116898 -1.490316 -0.385410 13 1 0 1.290440 -1.553207 1.221883 14 1 0 0.000000 -0.815069 -1.461820 15 1 0 -2.116898 -1.490316 -0.385410 16 1 0 -1.290440 -1.553207 1.221883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3324196 3.6739235 2.2972305 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0376318773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A2) (B1) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.504468624 A.U. after 12 cycles Convg = 0.2729D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005570303 -0.030422203 0.016098736 2 6 0.098132745 -0.002971172 -0.037256485 3 6 -0.010133571 0.016483176 -0.029005580 4 6 -0.014359672 0.017389691 -0.026591474 5 6 -0.076829389 0.034558906 0.062688406 6 6 0.001344203 -0.029515688 0.018512842 7 1 0.020563838 -0.003976053 -0.011294490 8 1 -0.005741682 -0.000491783 0.003770384 9 1 -0.013141421 0.000832039 0.007521887 10 1 -0.006463327 0.001663672 0.001697692 11 1 -0.013799355 0.002797200 0.005632184 12 1 0.011874872 -0.002710025 -0.009033892 13 1 0.004889643 -0.000771585 -0.004787547 14 1 -0.020051281 0.004736052 0.011906380 15 1 0.012532806 -0.004675186 -0.007144189 16 1 0.005611288 -0.002927041 -0.002714856 ------------------------------------------------------------------- Cartesian Forces: Max 0.098132745 RMS 0.024646971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043922533 RMS 0.017639627 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- 0.00706 0.01834 0.01928 0.02071 0.03285 Eigenvalues --- 0.03472 0.04195 0.05414 0.05444 0.05473 Eigenvalues --- 0.05565 0.05625 0.06123 0.07325 0.07350 Eigenvalues --- 0.07866 0.07882 0.07909 0.08373 0.08413 Eigenvalues --- 0.08512 0.10248 0.12231 0.15972 0.15979 Eigenvalues --- 0.17239 0.17662 0.34178 0.36030 0.36032 Eigenvalues --- 0.36032 0.36032 0.36060 0.36061 0.36062 Eigenvalues --- 0.36062 0.36369 0.39101 0.40766 0.41490 Eigenvalues --- 0.42832 0.561831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D16 D37 D19 D40 D36 1 0.22520 0.22520 0.22101 0.22101 0.22101 D15 D18 D39 D13 D34 1 0.22101 0.21682 0.21682 0.20249 0.20249 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06617 0.06617 0.00000 0.05625 2 R2 0.00345 0.00345 0.00000 0.01834 3 R3 0.00417 0.00417 0.00000 0.01928 4 R4 -0.06617 -0.06617 -0.00318 0.02071 5 R5 0.00000 0.00000 0.00000 0.03285 6 R6 0.57452 0.57452 -0.01466 0.03472 7 R7 -0.00345 -0.00345 0.00000 0.04195 8 R8 -0.00417 -0.00417 0.01373 0.05414 9 R9 -0.06617 -0.06617 0.00000 0.05444 10 R10 -0.00417 -0.00417 0.00000 0.05473 11 R11 -0.00345 -0.00345 0.00000 0.05565 12 R12 0.06617 0.06617 0.00000 0.00706 13 R13 0.00000 0.00000 0.00000 0.06123 14 R14 0.00417 0.00417 0.00000 0.07325 15 R15 0.00345 0.00345 0.00404 0.07350 16 R16 -0.57452 -0.57452 0.00647 0.07866 17 A1 -0.02657 -0.02657 0.00000 0.07882 18 A2 -0.03154 -0.03154 0.00000 0.07909 19 A3 -0.02598 -0.02598 0.00000 0.08373 20 A4 0.00000 0.00000 -0.00814 0.08413 21 A5 -0.01300 -0.01300 0.00000 0.08512 22 A6 0.01300 0.01300 0.00000 0.10248 23 A7 -0.11144 -0.11144 0.00000 0.12231 24 A8 0.02657 0.02657 0.00000 0.15972 25 A9 0.03154 0.03154 0.00000 0.15979 26 A10 -0.00820 -0.00820 -0.02534 0.17239 27 A11 -0.04358 -0.04358 0.00000 0.17662 28 A12 0.02598 0.02598 0.01370 0.34178 29 A13 -0.11144 -0.11144 0.00000 0.36030 30 A14 -0.04358 -0.04358 0.00000 0.36032 31 A15 -0.00820 -0.00820 0.00000 0.36032 32 A16 0.03154 0.03154 -0.00290 0.36032 33 A17 0.02657 0.02657 0.00000 0.36060 34 A18 0.02598 0.02598 -0.00399 0.36061 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01300 0.01300 0.00000 0.36062 37 A21 -0.01300 -0.01300 0.00000 0.36369 38 A22 -0.03154 -0.03154 0.00000 0.39101 39 A23 -0.02657 -0.02657 -0.00937 0.40766 40 A24 -0.02598 -0.02598 0.00000 0.41490 41 A25 0.11144 0.11144 0.00000 0.42832 42 A26 0.00820 0.00820 -0.07325 0.56183 43 A27 0.04358 0.04358 0.000001000.00000 44 A28 0.11144 0.11144 0.000001000.00000 45 A29 0.04358 0.04358 0.000001000.00000 46 A30 0.00820 0.00820 0.000001000.00000 47 D1 0.01336 0.01336 0.000001000.00000 48 D2 0.01371 0.01371 0.000001000.00000 49 D3 -0.16900 -0.16900 0.000001000.00000 50 D4 -0.16865 -0.16865 0.000001000.00000 51 D5 -0.05573 -0.05573 0.000001000.00000 52 D6 0.01336 0.01336 0.000001000.00000 53 D7 -0.16900 -0.16900 0.000001000.00000 54 D8 -0.05538 -0.05538 0.000001000.00000 55 D9 0.01371 0.01371 0.000001000.00000 56 D10 -0.16865 -0.16865 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00447 0.00447 0.000001000.00000 59 D13 0.00744 0.00744 0.000001000.00000 60 D14 -0.00744 -0.00744 0.000001000.00000 61 D15 -0.00298 -0.00298 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00447 -0.00447 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00298 0.00298 0.000001000.00000 66 D20 0.05573 0.05573 0.000001000.00000 67 D21 0.05538 0.05538 0.000001000.00000 68 D22 0.16900 0.16900 0.000001000.00000 69 D23 0.16865 0.16865 0.000001000.00000 70 D24 -0.01336 -0.01336 0.000001000.00000 71 D25 -0.01371 -0.01371 0.000001000.00000 72 D26 0.16900 0.16900 0.000001000.00000 73 D27 -0.01336 -0.01336 0.000001000.00000 74 D28 0.16865 0.16865 0.000001000.00000 75 D29 -0.01371 -0.01371 0.000001000.00000 76 D30 -0.05573 -0.05573 0.000001000.00000 77 D31 -0.05538 -0.05538 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00447 0.00447 0.000001000.00000 80 D34 0.00744 0.00744 0.000001000.00000 81 D35 -0.00744 -0.00744 0.000001000.00000 82 D36 -0.00298 -0.00298 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00447 -0.00447 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00298 0.00298 0.000001000.00000 87 D41 0.05573 0.05573 0.000001000.00000 88 D42 0.05538 0.05538 0.000001000.00000 RFO step: Lambda0=5.625309057D-02 Lambda=-2.11208091D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.03698616 RMS(Int)= 0.00121566 Iteration 2 RMS(Cart)= 0.00129466 RMS(Int)= 0.00050265 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00050265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050265 ClnCor: largest displacement from symmetrization is 1.10D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64663 -0.04369 0.00000 -0.02554 -0.02646 2.62016 R2 2.03873 -0.00296 0.00000 -0.00243 -0.00243 2.03629 R3 2.03799 -0.00411 0.00000 -0.00421 -0.00421 2.03378 R4 2.64663 -0.04369 0.00000 -0.02806 -0.02646 2.62016 R5 2.02541 -0.00663 0.00000 0.00818 0.00818 2.03359 R6 4.62633 0.04392 0.00000 0.00144 -0.02042 4.60591 R7 2.03873 -0.00296 0.00000 -0.00257 -0.00243 2.03629 R8 2.03799 -0.00411 0.00000 -0.00437 -0.00421 2.03378 R9 2.64663 -0.04369 0.00000 -0.02806 -0.02646 2.62016 R10 2.03799 -0.00411 0.00000 -0.00437 -0.00421 2.03378 R11 2.03873 -0.00296 0.00000 -0.00257 -0.00243 2.03629 R12 2.64663 -0.04369 0.00000 -0.02554 -0.02646 2.62016 R13 2.02541 -0.00663 0.00000 0.00818 0.00818 2.03359 R14 2.03799 -0.00411 0.00000 -0.00421 -0.00421 2.03378 R15 2.03873 -0.00296 0.00000 -0.00243 -0.00243 2.03629 R16 4.62633 0.04392 0.00000 -0.02044 -0.02042 4.60591 A1 2.07863 -0.00298 0.00000 0.00211 0.00247 2.08109 A2 2.09753 -0.00261 0.00000 0.00261 0.00256 2.10009 A3 1.98823 0.00702 0.00000 0.01136 0.01047 1.99870 A4 2.19961 0.01395 0.00000 -0.02857 -0.02927 2.17034 A5 2.04123 -0.00736 0.00000 0.01244 0.01160 2.05283 A6 2.04123 -0.00736 0.00000 0.01294 0.01160 2.05283 A7 1.47489 0.02012 0.00000 0.03081 0.03634 1.51122 A8 2.07863 -0.00298 0.00000 0.00313 0.00247 2.08109 A9 2.09753 -0.00261 0.00000 0.00381 0.00256 2.10009 A10 1.88082 -0.02719 0.00000 -0.03656 -0.03673 1.84409 A11 1.82025 0.00324 0.00000 -0.03189 -0.03113 1.78912 A12 1.98823 0.00702 0.00000 0.01235 0.01047 1.99870 A13 1.47489 0.02012 0.00000 0.03081 0.03634 1.51122 A14 1.82025 0.00324 0.00000 -0.03189 -0.03113 1.78912 A15 1.88082 -0.02719 0.00000 -0.03656 -0.03673 1.84409 A16 2.09753 -0.00261 0.00000 0.00381 0.00256 2.10009 A17 2.07863 -0.00298 0.00000 0.00313 0.00247 2.08109 A18 1.98823 0.00702 0.00000 0.01235 0.01047 1.99870 A19 2.19961 0.01395 0.00000 -0.02857 -0.02927 2.17034 A20 2.04123 -0.00736 0.00000 0.01294 0.01160 2.05283 A21 2.04123 -0.00736 0.00000 0.01244 0.01160 2.05283 A22 2.09753 -0.00261 0.00000 0.00261 0.00256 2.10009 A23 2.07863 -0.00298 0.00000 0.00211 0.00247 2.08109 A24 1.98823 0.00702 0.00000 0.01136 0.01047 1.99870 A25 1.47489 0.02012 0.00000 0.03505 0.03634 1.51122 A26 1.88082 -0.02719 0.00000 -0.03625 -0.03673 1.84409 A27 1.82025 0.00324 0.00000 -0.03023 -0.03113 1.78912 A28 1.47489 0.02012 0.00000 0.03505 0.03634 1.51122 A29 1.82025 0.00324 0.00000 -0.03023 -0.03113 1.78912 A30 1.88082 -0.02719 0.00000 -0.03625 -0.03673 1.84409 D1 0.11170 0.01701 0.00000 0.05016 0.05517 0.16687 D2 -3.08233 -0.00152 0.00000 -0.02451 -0.02426 -3.10658 D3 2.71846 0.02207 0.00000 0.08694 0.09167 2.81013 D4 -0.47556 0.00355 0.00000 0.01227 0.01224 -0.46332 D5 1.76087 -0.03728 0.00000 -0.07432 -0.07682 1.68404 D6 -0.11170 -0.01701 0.00000 -0.04965 -0.05517 -0.16687 D7 -2.71846 -0.02207 0.00000 -0.09338 -0.09167 -2.81013 D8 -1.32829 -0.01876 0.00000 0.00036 0.00261 -1.32569 D9 3.08233 0.00152 0.00000 0.02503 0.02426 3.10658 D10 0.47556 -0.00355 0.00000 -0.01870 -0.01224 0.46332 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09054 0.00222 0.00000 0.01017 0.00951 2.10005 D13 -2.07392 -0.00135 0.00000 -0.01049 -0.01063 -2.08455 D14 2.07392 0.00135 0.00000 0.01049 0.01063 2.08455 D15 -2.11872 0.00356 0.00000 0.02066 0.02013 -2.09859 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09054 -0.00222 0.00000 -0.01017 -0.00951 -2.10005 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.11872 -0.00356 0.00000 -0.02066 -0.02013 2.09859 D20 -1.76087 0.03728 0.00000 0.07432 0.07682 -1.68404 D21 1.32829 0.01876 0.00000 -0.00036 -0.00261 1.32569 D22 2.71846 0.02207 0.00000 0.09338 0.09167 2.81013 D23 -0.47556 0.00355 0.00000 0.01870 0.01224 -0.46332 D24 0.11170 0.01701 0.00000 0.04965 0.05517 0.16687 D25 -3.08233 -0.00152 0.00000 -0.02503 -0.02426 -3.10658 D26 -2.71846 -0.02207 0.00000 -0.08694 -0.09167 -2.81013 D27 -0.11170 -0.01701 0.00000 -0.05016 -0.05517 -0.16687 D28 0.47556 -0.00355 0.00000 -0.01227 -0.01224 0.46332 D29 3.08233 0.00152 0.00000 0.02451 0.02426 3.10658 D30 -1.76087 0.03728 0.00000 0.07220 0.07682 -1.68404 D31 1.32829 0.01876 0.00000 -0.00247 -0.00261 1.32569 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09054 -0.00222 0.00000 -0.01000 -0.00951 -2.10005 D34 2.07392 0.00135 0.00000 0.01077 0.01063 2.08455 D35 -2.07392 -0.00135 0.00000 -0.01077 -0.01063 -2.08455 D36 2.11872 -0.00356 0.00000 -0.02077 -0.02013 2.09859 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09054 0.00222 0.00000 0.01000 0.00951 2.10005 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.11872 0.00356 0.00000 0.02077 0.02013 -2.09859 D41 1.76087 -0.03728 0.00000 -0.07220 -0.07682 1.68404 D42 -1.32829 -0.01876 0.00000 0.00247 0.00261 -1.32569 Item Value Threshold Converged? Maximum Force 0.043923 0.000450 NO RMS Force 0.017640 0.000300 NO Maximum Displacement 0.124519 0.001800 NO RMS Displacement 0.038316 0.001200 NO Predicted change in Energy=-2.704216D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382170 1.501049 -2.409421 2 6 0 0.300848 0.214328 -1.899319 3 6 0 0.957494 -0.217368 -0.756987 4 6 0 -1.123107 0.228929 0.431529 5 6 0 -1.638818 0.630394 -0.791310 6 6 0 -1.698431 1.947346 -1.220904 7 1 0 -0.407224 -0.457900 -2.351862 8 1 0 1.105057 2.185807 -1.997504 9 1 0 0.112972 1.697980 -3.432661 10 1 0 1.695713 0.421596 -0.301034 11 1 0 1.106146 -1.268500 -0.580087 12 1 0 -1.372425 -0.736836 0.835765 13 1 0 -0.881419 0.974402 1.171120 14 1 0 -1.901853 -0.137296 -1.498074 15 1 0 -2.365599 2.229643 -2.016809 16 1 0 -1.472076 2.738613 -0.525349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386531 0.000000 3 C 2.452446 1.386531 0.000000 4 C 3.457621 2.731430 2.437345 0.000000 5 C 2.731430 2.272245 2.731430 1.386531 0.000000 6 C 2.437345 2.731430 3.457621 2.452446 1.386531 7 H 2.112803 1.076128 2.112803 2.954909 2.266391 8 H 1.077560 2.131460 2.708488 3.833313 3.376842 9 H 1.076229 2.141882 3.397205 4.314854 3.344434 10 H 2.708488 2.131460 1.077560 2.918821 3.376842 11 H 3.397205 2.141882 1.076229 2.869709 3.344434 12 H 4.314854 3.344434 2.869709 1.076229 2.141882 13 H 3.833313 3.376842 2.918821 1.077560 2.131460 14 H 2.954909 2.266391 2.954909 2.112803 1.076128 15 H 2.869709 3.344434 4.314854 3.397205 2.141882 16 H 2.918821 3.376842 3.833313 2.708488 2.131460 6 7 8 9 10 6 C 0.000000 7 H 2.954909 0.000000 8 H 2.918821 3.066228 0.000000 9 H 2.869709 2.467093 1.811597 0.000000 10 H 3.833313 3.066228 2.517801 3.733806 0.000000 11 H 4.314854 2.467093 3.733806 4.233624 1.811597 12 H 3.397205 3.342212 4.765204 5.133633 3.470987 13 H 2.708488 3.832460 3.931128 4.765204 3.019014 14 H 2.112803 1.750901 3.832460 3.342212 3.832460 15 H 1.076229 3.342212 3.470987 2.903552 4.765204 16 H 1.077560 3.832460 3.019014 3.470987 3.931128 11 12 13 14 15 11 H 0.000000 12 H 2.903552 0.000000 13 H 3.470987 1.811597 0.000000 14 H 3.342212 2.467093 3.066228 0.000000 15 H 5.133633 4.233624 3.733806 2.467093 0.000000 16 H 4.765204 3.733806 2.517801 3.066228 1.811597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226223 1.218673 -0.199052 2 6 0 0.000000 1.136123 0.442844 3 6 0 -1.226223 1.218673 -0.199052 4 6 0 -1.226223 -1.218673 -0.199052 5 6 0 0.000000 -1.136123 0.442844 6 6 0 1.226223 -1.218673 -0.199052 7 1 0 0.000000 0.875451 1.486923 8 1 0 1.258901 1.509507 -1.236107 9 1 0 2.116812 1.451776 0.358427 10 1 0 -1.258901 1.509507 -1.236107 11 1 0 -2.116812 1.451776 0.358427 12 1 0 -2.116812 -1.451776 0.358427 13 1 0 -1.258901 -1.509507 -1.236107 14 1 0 0.000000 -0.875451 1.486923 15 1 0 2.116812 -1.451776 0.358427 16 1 0 1.258901 -1.509507 -1.236107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4189724 3.6297448 2.3169747 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6198085568 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.533147676 A.U. after 12 cycles Convg = 0.2482D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007649 -0.018425532 0.008496802 2 6 0.071189023 -0.001706780 -0.026560666 3 6 -0.008750400 0.007687898 -0.016613930 4 6 -0.007425656 0.007403735 -0.017370673 5 6 -0.055206169 0.025405494 0.045640978 6 6 0.001317095 -0.018709695 0.007740059 7 1 0.017512804 -0.001860500 -0.008032188 8 1 -0.004665536 -0.000230002 0.002792263 9 1 -0.010708358 0.001182426 0.005658673 10 1 -0.005110351 0.001098604 0.001514673 11 1 -0.010929879 0.001844081 0.005022425 12 1 0.009756837 -0.002593302 -0.006794598 13 1 0.003941803 -0.000843120 -0.003656254 14 1 -0.015278540 0.005173375 0.010699450 15 1 0.009978358 -0.003254957 -0.006158350 16 1 0.004386618 -0.002171725 -0.002378665 ------------------------------------------------------------------- Cartesian Forces: Max 0.071189023 RMS 0.017475859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029316355 RMS 0.012590211 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- 0.00678 0.01179 0.01837 0.01954 0.02377 Eigenvalues --- 0.03393 0.04328 0.05385 0.05586 0.05630 Eigenvalues --- 0.05709 0.05736 0.06192 0.07353 0.07529 Eigenvalues --- 0.07813 0.07874 0.08024 0.08175 0.08344 Eigenvalues --- 0.08345 0.10142 0.12363 0.15854 0.15857 Eigenvalues --- 0.16235 0.17580 0.33906 0.36028 0.36030 Eigenvalues --- 0.36032 0.36032 0.36060 0.36062 0.36062 Eigenvalues --- 0.36066 0.36369 0.39184 0.40064 0.41402 Eigenvalues --- 0.42890 0.550281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D37 D16 D19 D36 D40 1 0.22455 0.22455 0.22103 0.22103 0.22103 D15 D39 D18 D13 D35 1 0.22103 0.21752 0.21752 0.20454 0.20454 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06601 0.06601 0.00000 0.05586 2 R2 0.00345 0.00345 -0.02011 0.01179 3 R3 0.00417 0.00417 0.00000 0.01837 4 R4 -0.06601 -0.06601 0.00000 0.01954 5 R5 0.00000 0.00000 -0.00769 0.02377 6 R6 0.57333 0.57333 0.00000 0.03393 7 R7 -0.00345 -0.00345 0.00000 0.04328 8 R8 -0.00417 -0.00417 -0.01025 0.05385 9 R9 -0.06601 -0.06601 0.00000 0.00678 10 R10 -0.00417 -0.00417 0.00000 0.05630 11 R11 -0.00345 -0.00345 0.00000 0.05709 12 R12 0.06601 0.06601 0.00000 0.05736 13 R13 0.00000 0.00000 0.00000 0.06192 14 R14 0.00417 0.00417 0.00000 0.07353 15 R15 0.00345 0.00345 0.00117 0.07529 16 R16 -0.57333 -0.57333 0.00000 0.07813 17 A1 -0.02458 -0.02458 0.00734 0.07874 18 A2 -0.03036 -0.03036 0.00000 0.08024 19 A3 -0.02362 -0.02362 0.00000 0.08175 20 A4 0.00000 0.00000 -0.00058 0.08344 21 A5 -0.01290 -0.01290 0.00000 0.08345 22 A6 0.01290 0.01290 0.00000 0.10142 23 A7 -0.11111 -0.11111 0.00000 0.12363 24 A8 0.02458 0.02458 0.00000 0.15854 25 A9 0.03036 0.03036 0.00000 0.15857 26 A10 -0.00946 -0.00946 -0.01919 0.16235 27 A11 -0.04219 -0.04219 0.00000 0.17580 28 A12 0.02362 0.02362 0.01034 0.33906 29 A13 -0.11111 -0.11111 -0.00193 0.36028 30 A14 -0.04219 -0.04219 0.00000 0.36030 31 A15 -0.00946 -0.00946 0.00000 0.36032 32 A16 0.03036 0.03036 0.00000 0.36032 33 A17 0.02458 0.02458 0.00000 0.36060 34 A18 0.02362 0.02362 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01290 0.01290 -0.00243 0.36066 37 A21 -0.01290 -0.01290 0.00000 0.36369 38 A22 -0.03036 -0.03036 0.00000 0.39184 39 A23 -0.02458 -0.02458 -0.00083 0.40064 40 A24 -0.02362 -0.02362 0.00000 0.41402 41 A25 0.11111 0.11111 0.00000 0.42890 42 A26 0.00946 0.00946 -0.04876 0.55028 43 A27 0.04219 0.04219 0.000001000.00000 44 A28 0.11111 0.11111 0.000001000.00000 45 A29 0.04219 0.04219 0.000001000.00000 46 A30 0.00946 0.00946 0.000001000.00000 47 D1 0.01299 0.01299 0.000001000.00000 48 D2 0.01389 0.01389 0.000001000.00000 49 D3 -0.17025 -0.17025 0.000001000.00000 50 D4 -0.16936 -0.16936 0.000001000.00000 51 D5 -0.05826 -0.05826 0.000001000.00000 52 D6 0.01299 0.01299 0.000001000.00000 53 D7 -0.17025 -0.17025 0.000001000.00000 54 D8 -0.05737 -0.05737 0.000001000.00000 55 D9 0.01389 0.01389 0.000001000.00000 56 D10 -0.16936 -0.16936 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00391 0.00391 0.000001000.00000 59 D13 0.00725 0.00725 0.000001000.00000 60 D14 -0.00725 -0.00725 0.000001000.00000 61 D15 -0.00334 -0.00334 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00391 -0.00391 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00334 0.00334 0.000001000.00000 66 D20 0.05826 0.05826 0.000001000.00000 67 D21 0.05737 0.05737 0.000001000.00000 68 D22 0.17025 0.17025 0.000001000.00000 69 D23 0.16936 0.16936 0.000001000.00000 70 D24 -0.01299 -0.01299 0.000001000.00000 71 D25 -0.01389 -0.01389 0.000001000.00000 72 D26 0.17025 0.17025 0.000001000.00000 73 D27 -0.01299 -0.01299 0.000001000.00000 74 D28 0.16936 0.16936 0.000001000.00000 75 D29 -0.01389 -0.01389 0.000001000.00000 76 D30 -0.05826 -0.05826 0.000001000.00000 77 D31 -0.05737 -0.05737 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00391 0.00391 0.000001000.00000 80 D34 0.00725 0.00725 0.000001000.00000 81 D35 -0.00725 -0.00725 0.000001000.00000 82 D36 -0.00334 -0.00334 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00391 -0.00391 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00334 0.00334 0.000001000.00000 87 D41 0.05826 0.05826 0.000001000.00000 88 D42 0.05737 0.05737 0.000001000.00000 RFO step: Lambda0=5.586247501D-02 Lambda=-2.17688960D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.04187857 RMS(Int)= 0.00131178 Iteration 2 RMS(Cart)= 0.00150752 RMS(Int)= 0.00043604 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00043603 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043603 ClnCor: largest displacement from symmetrization is 3.79D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62016 -0.02504 0.00000 -0.00017 -0.00044 2.61973 R2 2.03629 -0.00221 0.00000 -0.00177 -0.00177 2.03453 R3 2.03378 -0.00249 0.00000 -0.00125 -0.00125 2.03253 R4 2.62016 -0.02504 0.00000 -0.00103 -0.00044 2.61973 R5 2.03359 -0.00698 0.00000 -0.00093 -0.00093 2.03266 R6 4.60591 0.02843 0.00000 -0.06847 -0.07600 4.52992 R7 2.03629 -0.00221 0.00000 -0.00181 -0.00177 2.03453 R8 2.03378 -0.00249 0.00000 -0.00131 -0.00125 2.03253 R9 2.62016 -0.02504 0.00000 -0.00103 -0.00044 2.61973 R10 2.03378 -0.00249 0.00000 -0.00131 -0.00125 2.03253 R11 2.03629 -0.00221 0.00000 -0.00181 -0.00177 2.03453 R12 2.62016 -0.02504 0.00000 -0.00017 -0.00044 2.61973 R13 2.03359 -0.00698 0.00000 -0.00093 -0.00093 2.03266 R14 2.03378 -0.00249 0.00000 -0.00125 -0.00125 2.03253 R15 2.03629 -0.00221 0.00000 -0.00177 -0.00177 2.03453 R16 4.60591 0.02843 0.00000 -0.07600 -0.07600 4.52992 A1 2.08109 -0.00199 0.00000 -0.00097 -0.00064 2.08045 A2 2.10009 -0.00145 0.00000 0.00643 0.00645 2.10654 A3 1.99870 0.00488 0.00000 0.00600 0.00525 2.00395 A4 2.17034 0.00906 0.00000 -0.02495 -0.02546 2.14488 A5 2.05283 -0.00530 0.00000 0.00934 0.00888 2.06171 A6 2.05283 -0.00530 0.00000 0.00951 0.00888 2.06171 A7 1.51122 0.01597 0.00000 0.03648 0.03909 1.55032 A8 2.08109 -0.00199 0.00000 -0.00065 -0.00064 2.08045 A9 2.10009 -0.00145 0.00000 0.00683 0.00645 2.10654 A10 1.84409 -0.02173 0.00000 -0.03949 -0.03977 1.80432 A11 1.78912 0.00199 0.00000 -0.02310 -0.02343 1.76569 A12 1.99870 0.00488 0.00000 0.00631 0.00525 2.00395 A13 1.51122 0.01597 0.00000 0.03648 0.03909 1.55032 A14 1.78912 0.00199 0.00000 -0.02310 -0.02343 1.76569 A15 1.84409 -0.02173 0.00000 -0.03949 -0.03977 1.80432 A16 2.10009 -0.00145 0.00000 0.00683 0.00645 2.10654 A17 2.08109 -0.00199 0.00000 -0.00065 -0.00064 2.08045 A18 1.99870 0.00488 0.00000 0.00631 0.00525 2.00395 A19 2.17034 0.00906 0.00000 -0.02495 -0.02546 2.14488 A20 2.05283 -0.00530 0.00000 0.00951 0.00888 2.06171 A21 2.05283 -0.00530 0.00000 0.00934 0.00888 2.06171 A22 2.10009 -0.00145 0.00000 0.00643 0.00645 2.10654 A23 2.08109 -0.00199 0.00000 -0.00097 -0.00064 2.08045 A24 1.99870 0.00488 0.00000 0.00600 0.00525 2.00395 A25 1.51122 0.01597 0.00000 0.03794 0.03909 1.55032 A26 1.84409 -0.02173 0.00000 -0.03936 -0.03977 1.80432 A27 1.78912 0.00199 0.00000 -0.02254 -0.02343 1.76569 A28 1.51122 0.01597 0.00000 0.03794 0.03909 1.55032 A29 1.78912 0.00199 0.00000 -0.02254 -0.02343 1.76569 A30 1.84409 -0.02173 0.00000 -0.03936 -0.03977 1.80432 D1 0.16687 0.01315 0.00000 0.05032 0.05198 0.21885 D2 -3.10658 -0.00139 0.00000 -0.00453 -0.00429 -3.11087 D3 2.81013 0.01774 0.00000 0.07775 0.07906 2.88919 D4 -0.46332 0.00320 0.00000 0.02290 0.02279 -0.44054 D5 1.68404 -0.02932 0.00000 -0.07502 -0.07560 1.60845 D6 -0.16687 -0.01315 0.00000 -0.05015 -0.05198 -0.21885 D7 -2.81013 -0.01774 0.00000 -0.07998 -0.07906 -2.88919 D8 -1.32569 -0.01477 0.00000 -0.02016 -0.01933 -1.34501 D9 3.10658 0.00139 0.00000 0.00471 0.00429 3.11087 D10 0.46332 -0.00320 0.00000 -0.02512 -0.02279 0.44054 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10005 0.00218 0.00000 0.01371 0.01339 2.11344 D13 -2.08455 -0.00058 0.00000 -0.00629 -0.00607 -2.09061 D14 2.08455 0.00058 0.00000 0.00629 0.00607 2.09061 D15 -2.09859 0.00276 0.00000 0.02001 0.01945 -2.07914 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10005 -0.00218 0.00000 -0.01371 -0.01339 -2.11344 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.09859 -0.00276 0.00000 -0.02001 -0.01945 2.07914 D20 -1.68404 0.02932 0.00000 0.07502 0.07560 -1.60845 D21 1.32569 0.01477 0.00000 0.02016 0.01933 1.34501 D22 2.81013 0.01774 0.00000 0.07998 0.07906 2.88919 D23 -0.46332 0.00320 0.00000 0.02512 0.02279 -0.44054 D24 0.16687 0.01315 0.00000 0.05015 0.05198 0.21885 D25 -3.10658 -0.00139 0.00000 -0.00471 -0.00429 -3.11087 D26 -2.81013 -0.01774 0.00000 -0.07775 -0.07906 -2.88919 D27 -0.16687 -0.01315 0.00000 -0.05032 -0.05198 -0.21885 D28 0.46332 -0.00320 0.00000 -0.02290 -0.02279 0.44054 D29 3.10658 0.00139 0.00000 0.00453 0.00429 3.11087 D30 -1.68404 0.02932 0.00000 0.07426 0.07560 -1.60845 D31 1.32569 0.01477 0.00000 0.01940 0.01933 1.34501 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10005 -0.00218 0.00000 -0.01366 -0.01339 -2.11344 D34 2.08455 0.00058 0.00000 0.00639 0.00607 2.09061 D35 -2.08455 -0.00058 0.00000 -0.00639 -0.00607 -2.09061 D36 2.09859 -0.00276 0.00000 -0.02005 -0.01945 2.07914 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10005 0.00218 0.00000 0.01366 0.01339 2.11344 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.09859 0.00276 0.00000 0.02005 0.01945 -2.07914 D41 1.68404 -0.02932 0.00000 -0.07426 -0.07560 1.60845 D42 -1.32569 -0.01477 0.00000 -0.01940 -0.01933 -1.34501 Item Value Threshold Converged? Maximum Force 0.029316 0.000450 NO RMS Force 0.012590 0.000300 NO Maximum Displacement 0.143185 0.001800 NO RMS Displacement 0.042643 0.001200 NO Predicted change in Energy=-1.868681D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365909 1.497118 -2.395172 2 6 0 0.319458 0.192589 -1.928406 3 6 0 0.937227 -0.209331 -0.754248 4 6 0 -1.109043 0.229602 0.414658 5 6 0 -1.678341 0.621125 -0.787189 6 6 0 -1.680360 1.936051 -1.226267 7 1 0 -0.360041 -0.492281 -2.404043 8 1 0 1.060196 2.189609 -1.950713 9 1 0 0.082004 1.728887 -3.406372 10 1 0 1.642248 0.451098 -0.278958 11 1 0 1.080437 -1.253300 -0.538694 12 1 0 -1.321454 -0.738084 0.833356 13 1 0 -0.829364 0.981269 1.132919 14 1 0 -1.977624 -0.145303 -1.480020 15 1 0 -2.319888 2.244103 -2.034322 16 1 0 -1.411415 2.719779 -0.538837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386299 0.000000 3 C 2.435365 1.386299 0.000000 4 C 3.417195 2.744437 2.397128 0.000000 5 C 2.744437 2.340346 2.744437 1.386299 0.000000 6 C 2.397128 2.744437 3.417195 2.435365 1.386299 7 H 2.117733 1.075638 2.117733 3.004529 2.364700 8 H 1.076625 2.130089 2.683572 3.760612 3.363557 9 H 1.075567 2.144990 3.394386 4.273958 3.344559 10 H 2.683572 2.130089 1.076625 2.846009 3.363557 11 H 3.394386 2.144990 1.075567 2.810997 3.344559 12 H 4.273958 3.344559 2.810997 1.075567 2.144990 13 H 3.760612 3.363557 2.846009 1.076625 2.130089 14 H 3.004529 2.364700 3.004529 2.117733 1.075638 15 H 2.810997 3.344559 4.273958 3.394386 2.144990 16 H 2.846009 3.363557 3.760612 2.683572 2.130089 6 7 8 9 10 6 C 0.000000 7 H 3.004529 0.000000 8 H 2.846009 3.068406 0.000000 9 H 2.810997 2.476622 1.813303 0.000000 10 H 3.760612 3.068406 2.481122 3.721267 0.000000 11 H 4.273958 2.476622 3.721267 4.256041 1.813303 12 H 3.394386 3.386072 4.689849 5.102052 3.381557 13 H 2.683572 3.860274 3.813045 4.689849 2.895400 14 H 2.117733 1.894937 3.860274 3.386072 3.860274 15 H 1.075567 3.386072 3.381557 2.813725 4.689849 16 H 1.076625 3.860274 2.895400 3.381557 3.813045 11 12 13 14 15 11 H 0.000000 12 H 2.813725 0.000000 13 H 3.381557 1.813303 0.000000 14 H 3.386072 2.476622 3.068406 0.000000 15 H 5.102052 4.256041 3.721267 2.476622 0.000000 16 H 4.689849 3.721267 2.481122 3.068406 1.813303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.217683 1.198564 -0.202581 2 6 0 0.000000 1.170173 0.459436 3 6 0 -1.217683 1.198564 -0.202581 4 6 0 -1.217683 -1.198564 -0.202581 5 6 0 0.000000 -1.170173 0.459436 6 6 0 1.217683 -1.198564 -0.202581 7 1 0 0.000000 0.947468 1.511767 8 1 0 1.240561 1.447700 -1.249734 9 1 0 2.128020 1.406863 0.331030 10 1 0 -1.240561 1.447700 -1.249734 11 1 0 -2.128020 1.406863 0.331030 12 1 0 -2.128020 -1.406863 0.331030 13 1 0 -1.240561 -1.447700 -1.249734 14 1 0 0.000000 -0.947468 1.511767 15 1 0 2.128020 -1.406863 0.331030 16 1 0 1.240561 -1.447700 -1.249734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4328694 3.6507711 2.3431111 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9519453863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.551598963 A.U. after 10 cycles Convg = 0.7595D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003767106 -0.016931994 0.006191647 2 6 0.061043253 0.004305014 -0.016776384 3 6 -0.010876325 0.004302295 -0.014227292 4 6 -0.005524783 0.003154367 -0.017284292 5 6 -0.040540785 0.026095196 0.041252205 6 6 0.001584437 -0.018079922 0.003134647 7 1 0.012831620 -0.001409428 -0.005933267 8 1 -0.003780602 -0.000241541 0.002197355 9 1 -0.008425802 0.000243674 0.004634649 10 1 -0.004138545 0.000827584 0.001169282 11 1 -0.008883450 0.001610608 0.003320203 12 1 0.007330732 -0.001867399 -0.005941942 13 1 0.003125049 -0.000730486 -0.002979954 14 1 -0.011249065 0.003755975 0.007822519 15 1 0.007788380 -0.003234332 -0.004627496 16 1 0.003482991 -0.001799611 -0.001951881 ------------------------------------------------------------------- Cartesian Forces: Max 0.061043253 RMS 0.014620143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024148085 RMS 0.010201820 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 LST/QST climbing along tangent vector Eigenvalues --- 0.00664 0.01464 0.01815 0.01981 0.02314 Eigenvalues --- 0.03526 0.04466 0.05545 0.05757 0.05765 Eigenvalues --- 0.05804 0.05928 0.06382 0.07407 0.07466 Eigenvalues --- 0.07719 0.07810 0.07963 0.08060 0.08281 Eigenvalues --- 0.08680 0.09910 0.12692 0.15694 0.15707 Eigenvalues --- 0.16281 0.17615 0.33908 0.36029 0.36030 Eigenvalues --- 0.36032 0.36032 0.36060 0.36062 0.36062 Eigenvalues --- 0.36066 0.36369 0.39184 0.40266 0.41313 Eigenvalues --- 0.42929 0.549761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D16 D37 D40 D15 D19 1 0.22354 0.22354 0.22042 0.22042 0.22042 D36 D18 D39 D34 D14 1 0.22042 0.21731 0.21731 0.20558 0.20558 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06595 0.06595 0.00000 0.05545 2 R2 0.00345 0.00345 -0.01795 0.01464 3 R3 0.00417 0.00417 0.00000 0.01815 4 R4 -0.06595 -0.06595 0.00000 0.01981 5 R5 0.00000 0.00000 -0.00154 0.02314 6 R6 0.57303 0.57303 0.00000 0.03526 7 R7 -0.00345 -0.00345 0.00000 0.04466 8 R8 -0.00417 -0.00417 0.00000 0.00664 9 R9 -0.06595 -0.06595 0.00000 0.05757 10 R10 -0.00417 -0.00417 0.00000 0.05765 11 R11 -0.00345 -0.00345 -0.01004 0.05804 12 R12 0.06595 0.06595 0.00000 0.05928 13 R13 0.00000 0.00000 0.00000 0.06382 14 R14 0.00417 0.00417 0.00000 0.07407 15 R15 0.00345 0.00345 -0.00268 0.07466 16 R16 -0.57303 -0.57303 0.00000 0.07719 17 A1 -0.02256 -0.02256 0.00478 0.07810 18 A2 -0.03006 -0.03006 0.00000 0.07963 19 A3 -0.02156 -0.02156 0.00000 0.08060 20 A4 0.00000 0.00000 0.00000 0.08281 21 A5 -0.01293 -0.01293 0.00249 0.08680 22 A6 0.01293 0.01293 0.00000 0.09910 23 A7 -0.10991 -0.10991 0.00000 0.12692 24 A8 0.02256 0.02256 0.00000 0.15694 25 A9 0.03006 0.03006 0.00000 0.15707 26 A10 -0.01067 -0.01067 -0.01575 0.16281 27 A11 -0.04133 -0.04133 0.00000 0.17615 28 A12 0.02156 0.02156 0.00812 0.33908 29 A13 -0.10991 -0.10991 -0.00154 0.36029 30 A14 -0.04133 -0.04133 0.00000 0.36030 31 A15 -0.01067 -0.01067 0.00000 0.36032 32 A16 0.03006 0.03006 0.00000 0.36032 33 A17 0.02256 0.02256 0.00000 0.36060 34 A18 0.02156 0.02156 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01293 0.01293 -0.00195 0.36066 37 A21 -0.01293 -0.01293 0.00000 0.36369 38 A22 -0.03006 -0.03006 0.00000 0.39184 39 A23 -0.02256 -0.02256 0.00035 0.40266 40 A24 -0.02156 -0.02156 0.00000 0.41313 41 A25 0.10991 0.10991 0.00000 0.42929 42 A26 0.01067 0.01067 -0.03883 0.54976 43 A27 0.04133 0.04133 0.000001000.00000 44 A28 0.10991 0.10991 0.000001000.00000 45 A29 0.04133 0.04133 0.000001000.00000 46 A30 0.01067 0.01067 0.000001000.00000 47 D1 0.01262 0.01262 0.000001000.00000 48 D2 0.01393 0.01393 0.000001000.00000 49 D3 -0.17107 -0.17107 0.000001000.00000 50 D4 -0.16976 -0.16976 0.000001000.00000 51 D5 -0.05977 -0.05977 0.000001000.00000 52 D6 0.01262 0.01262 0.000001000.00000 53 D7 -0.17107 -0.17107 0.000001000.00000 54 D8 -0.05845 -0.05845 0.000001000.00000 55 D9 0.01393 0.01393 0.000001000.00000 56 D10 -0.16976 -0.16976 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00286 0.00286 0.000001000.00000 59 D13 0.00671 0.00671 0.000001000.00000 60 D14 -0.00671 -0.00671 0.000001000.00000 61 D15 -0.00384 -0.00384 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00286 -0.00286 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00384 0.00384 0.000001000.00000 66 D20 0.05977 0.05977 0.000001000.00000 67 D21 0.05845 0.05845 0.000001000.00000 68 D22 0.17107 0.17107 0.000001000.00000 69 D23 0.16976 0.16976 0.000001000.00000 70 D24 -0.01262 -0.01262 0.000001000.00000 71 D25 -0.01393 -0.01393 0.000001000.00000 72 D26 0.17107 0.17107 0.000001000.00000 73 D27 -0.01262 -0.01262 0.000001000.00000 74 D28 0.16976 0.16976 0.000001000.00000 75 D29 -0.01393 -0.01393 0.000001000.00000 76 D30 -0.05977 -0.05977 0.000001000.00000 77 D31 -0.05845 -0.05845 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00286 0.00286 0.000001000.00000 80 D34 0.00671 0.00671 0.000001000.00000 81 D35 -0.00671 -0.00671 0.000001000.00000 82 D36 -0.00384 -0.00384 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00286 -0.00286 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00384 0.00384 0.000001000.00000 87 D41 0.05977 0.05977 0.000001000.00000 88 D42 0.05845 0.05845 0.000001000.00000 RFO step: Lambda0=5.544729739D-02 Lambda=-1.64161197D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.04172657 RMS(Int)= 0.00122533 Iteration 2 RMS(Cart)= 0.00148049 RMS(Int)= 0.00038409 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00038408 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038408 ClnCor: largest displacement from symmetrization is 2.72D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61973 -0.02126 0.00000 -0.00421 -0.00438 2.61535 R2 2.03453 -0.00169 0.00000 -0.00142 -0.00142 2.03311 R3 2.03253 -0.00208 0.00000 -0.00146 -0.00146 2.03107 R4 2.61973 -0.02126 0.00000 -0.00484 -0.00438 2.61535 R5 2.03266 -0.00458 0.00000 0.00131 0.00131 2.03398 R6 4.52992 0.01992 0.00000 -0.08903 -0.09444 4.43548 R7 2.03453 -0.00169 0.00000 -0.00145 -0.00142 2.03311 R8 2.03253 -0.00208 0.00000 -0.00149 -0.00146 2.03107 R9 2.61973 -0.02126 0.00000 -0.00484 -0.00438 2.61535 R10 2.03253 -0.00208 0.00000 -0.00149 -0.00146 2.03107 R11 2.03453 -0.00169 0.00000 -0.00145 -0.00142 2.03311 R12 2.61973 -0.02126 0.00000 -0.00421 -0.00438 2.61535 R13 2.03266 -0.00458 0.00000 0.00131 0.00131 2.03398 R14 2.03253 -0.00208 0.00000 -0.00146 -0.00146 2.03107 R15 2.03453 -0.00169 0.00000 -0.00142 -0.00142 2.03311 R16 4.52992 0.01992 0.00000 -0.09444 -0.09444 4.43548 A1 2.08045 -0.00127 0.00000 -0.00222 -0.00180 2.07865 A2 2.10654 -0.00136 0.00000 0.00196 0.00190 2.10844 A3 2.00395 0.00369 0.00000 0.00600 0.00548 2.00943 A4 2.14488 0.00673 0.00000 -0.02241 -0.02305 2.12183 A5 2.06171 -0.00431 0.00000 0.00602 0.00536 2.06708 A6 2.06171 -0.00431 0.00000 0.00614 0.00536 2.06708 A7 1.55032 0.01329 0.00000 0.04075 0.04276 1.59307 A8 2.08045 -0.00127 0.00000 -0.00201 -0.00180 2.07865 A9 2.10654 -0.00136 0.00000 0.00225 0.00190 2.10844 A10 1.80432 -0.01789 0.00000 -0.04030 -0.04050 1.76382 A11 1.76569 0.00153 0.00000 -0.01587 -0.01619 1.74951 A12 2.00395 0.00369 0.00000 0.00620 0.00548 2.00943 A13 1.55032 0.01329 0.00000 0.04075 0.04276 1.59307 A14 1.76569 0.00153 0.00000 -0.01587 -0.01619 1.74951 A15 1.80432 -0.01789 0.00000 -0.04030 -0.04050 1.76382 A16 2.10654 -0.00136 0.00000 0.00225 0.00190 2.10844 A17 2.08045 -0.00127 0.00000 -0.00201 -0.00180 2.07865 A18 2.00395 0.00369 0.00000 0.00620 0.00548 2.00943 A19 2.14488 0.00673 0.00000 -0.02241 -0.02305 2.12183 A20 2.06171 -0.00431 0.00000 0.00614 0.00536 2.06708 A21 2.06171 -0.00431 0.00000 0.00602 0.00536 2.06708 A22 2.10654 -0.00136 0.00000 0.00196 0.00190 2.10844 A23 2.08045 -0.00127 0.00000 -0.00222 -0.00180 2.07865 A24 2.00395 0.00369 0.00000 0.00600 0.00548 2.00943 A25 1.55032 0.01329 0.00000 0.04179 0.04276 1.59307 A26 1.80432 -0.01789 0.00000 -0.04020 -0.04050 1.76382 A27 1.76569 0.00153 0.00000 -0.01548 -0.01619 1.74951 A28 1.55032 0.01329 0.00000 0.04179 0.04276 1.59307 A29 1.76569 0.00153 0.00000 -0.01548 -0.01619 1.74951 A30 1.80432 -0.01789 0.00000 -0.04020 -0.04050 1.76382 D1 0.21885 0.01098 0.00000 0.05396 0.05512 0.27398 D2 -3.11087 -0.00141 0.00000 -0.00940 -0.00916 -3.12003 D3 2.88919 0.01449 0.00000 0.06931 0.07014 2.95933 D4 -0.44054 0.00210 0.00000 0.00595 0.00586 -0.43468 D5 1.60845 -0.02415 0.00000 -0.07721 -0.07750 1.53094 D6 -0.21885 -0.01098 0.00000 -0.05384 -0.05512 -0.27398 D7 -2.88919 -0.01449 0.00000 -0.07092 -0.07014 -2.95933 D8 -1.34501 -0.01176 0.00000 -0.01384 -0.01322 -1.35823 D9 3.11087 0.00141 0.00000 0.00953 0.00916 3.12003 D10 0.44054 -0.00210 0.00000 -0.00755 -0.00586 0.43468 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.11344 0.00165 0.00000 0.00968 0.00956 2.12299 D13 -2.09061 -0.00016 0.00000 -0.00408 -0.00376 -2.09438 D14 2.09061 0.00016 0.00000 0.00408 0.00376 2.09438 D15 -2.07914 0.00181 0.00000 0.01376 0.01332 -2.06582 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.11344 -0.00165 0.00000 -0.00968 -0.00956 -2.12299 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.07914 -0.00181 0.00000 -0.01376 -0.01332 2.06582 D20 -1.60845 0.02415 0.00000 0.07721 0.07750 -1.53094 D21 1.34501 0.01176 0.00000 0.01384 0.01322 1.35823 D22 2.88919 0.01449 0.00000 0.07092 0.07014 2.95933 D23 -0.44054 0.00210 0.00000 0.00755 0.00586 -0.43468 D24 0.21885 0.01098 0.00000 0.05384 0.05512 0.27398 D25 -3.11087 -0.00141 0.00000 -0.00953 -0.00916 -3.12003 D26 -2.88919 -0.01449 0.00000 -0.06931 -0.07014 -2.95933 D27 -0.21885 -0.01098 0.00000 -0.05396 -0.05512 -0.27398 D28 0.44054 -0.00210 0.00000 -0.00595 -0.00586 0.43468 D29 3.11087 0.00141 0.00000 0.00940 0.00916 3.12003 D30 -1.60845 0.02415 0.00000 0.07665 0.07750 -1.53094 D31 1.34501 0.01176 0.00000 0.01329 0.01322 1.35823 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.11344 -0.00165 0.00000 -0.00965 -0.00956 -2.12299 D34 2.09061 0.00016 0.00000 0.00415 0.00376 2.09438 D35 -2.09061 -0.00016 0.00000 -0.00415 -0.00376 -2.09438 D36 2.07914 -0.00181 0.00000 -0.01380 -0.01332 2.06582 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.11344 0.00165 0.00000 0.00965 0.00956 2.12299 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07914 0.00181 0.00000 0.01380 0.01332 -2.06582 D41 1.60845 -0.02415 0.00000 -0.07665 -0.07750 1.53094 D42 -1.34501 -0.01176 0.00000 -0.01329 -0.01322 -1.35823 Item Value Threshold Converged? Maximum Force 0.024148 0.000450 NO RMS Force 0.010202 0.000300 NO Maximum Displacement 0.130807 0.001800 NO RMS Displacement 0.042298 0.001200 NO Predicted change in Energy=-1.498010D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345697 1.493139 -2.377820 2 6 0 0.341575 0.175789 -1.953577 3 6 0 0.912445 -0.199663 -0.750018 4 6 0 -1.091165 0.230119 0.394519 5 6 0 -1.714664 0.616861 -0.778976 6 6 0 -1.657914 1.922921 -1.233284 7 1 0 -0.311929 -0.520514 -2.450155 8 1 0 1.009369 2.193845 -1.902368 9 1 0 0.052374 1.749743 -3.379471 10 1 0 1.583124 0.480115 -0.254441 11 1 0 1.052421 -1.237264 -0.507159 12 1 0 -1.277374 -0.737513 0.823706 13 1 0 -0.772840 0.985479 1.091373 14 1 0 -2.046843 -0.148368 -1.459107 15 1 0 -2.277421 2.249493 -2.048606 16 1 0 -1.346595 2.699209 -0.556553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383983 0.000000 3 C 2.415890 1.383983 0.000000 4 C 3.368331 2.751227 2.347154 0.000000 5 C 2.751227 2.408807 2.751227 1.383983 0.000000 6 C 2.347154 2.751227 3.368331 2.415890 1.383983 7 H 2.119552 1.076334 2.119552 3.043489 2.460513 8 H 1.075874 2.126293 2.658230 3.680238 3.342042 9 H 1.074797 2.143395 3.384366 4.226102 3.341918 10 H 2.658230 2.126293 1.075874 2.763235 3.342042 11 H 3.384366 2.143395 1.074797 2.749763 3.341918 12 H 4.226102 3.341918 2.749763 1.074797 2.143395 13 H 3.680238 3.342042 2.763235 1.075874 2.126293 14 H 3.043489 2.460513 3.043489 2.119552 1.076334 15 H 2.749763 3.341918 4.226102 3.384366 2.143395 16 H 2.763235 3.342042 3.680238 2.658230 2.126293 6 7 8 9 10 6 C 0.000000 7 H 3.043489 0.000000 8 H 2.763235 3.068166 0.000000 9 H 2.749763 2.480002 1.815187 0.000000 10 H 3.680238 3.068166 2.445757 3.704182 0.000000 11 H 4.226102 2.480002 3.704182 4.262919 1.815187 12 H 3.384366 3.420137 4.610155 5.061756 3.290512 13 H 2.658230 3.875935 3.687669 4.610155 2.759923 14 H 2.119552 2.032387 3.875935 3.420137 3.875935 15 H 1.074797 3.420137 3.290512 2.729266 4.610155 16 H 1.075874 3.875935 2.759923 3.290512 3.687669 11 12 13 14 15 11 H 0.000000 12 H 2.729266 0.000000 13 H 3.290512 1.815187 0.000000 14 H 3.420137 2.480002 3.068166 0.000000 15 H 5.061756 4.262919 3.704182 2.480002 0.000000 16 H 4.610155 3.704182 2.445757 3.068166 1.815187 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207945 1.173577 -0.204468 2 6 0 0.000000 1.204403 0.470313 3 6 0 -1.207945 1.173577 -0.204468 4 6 0 -1.207945 -1.173577 -0.204468 5 6 0 0.000000 -1.204403 0.470313 6 6 0 1.207945 -1.173577 -0.204468 7 1 0 0.000000 1.016194 1.530063 8 1 0 1.222879 1.379961 -1.260256 9 1 0 2.131459 1.364633 0.311096 10 1 0 -1.222879 1.379961 -1.260256 11 1 0 -2.131459 1.364633 0.311096 12 1 0 -2.131459 -1.364633 0.311096 13 1 0 -1.222879 -1.379961 -1.260256 14 1 0 0.000000 -1.016194 1.530063 15 1 0 2.131459 -1.364633 0.311096 16 1 0 1.222879 -1.379961 -1.260256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4643977 3.6886372 2.3774643 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7041371494 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.566485710 A.U. after 10 cycles Convg = 0.7543D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006277219 -0.013531066 0.003064921 2 6 0.048909997 0.007408139 -0.009324937 3 6 -0.011003629 0.000586090 -0.010510168 4 6 -0.003533749 -0.001016230 -0.014777242 5 6 -0.027817763 0.023866550 0.034504819 6 6 0.001192661 -0.015133386 -0.001202153 7 1 0.010756358 -0.000926642 -0.004708662 8 1 -0.002871146 -0.000082386 0.001387592 9 1 -0.006378632 0.000007185 0.003455041 10 1 -0.003020874 0.000364833 0.000957545 11 1 -0.006766441 0.001165520 0.002341184 12 1 0.005408266 -0.001446003 -0.004613463 13 1 0.002292912 -0.000774996 -0.002077887 14 1 -0.009129456 0.003338945 0.006650856 15 1 0.005796075 -0.002604338 -0.003499605 16 1 0.002442640 -0.001222214 -0.001647841 ------------------------------------------------------------------- Cartesian Forces: Max 0.048909997 RMS 0.011658556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019686930 RMS 0.008015129 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Eigenvalues --- 0.00651 0.01297 0.01769 0.02014 0.02425 Eigenvalues --- 0.03690 0.04534 0.04644 0.05829 0.05863 Eigenvalues --- 0.06014 0.06131 0.06709 0.07375 0.07471 Eigenvalues --- 0.07662 0.07737 0.07785 0.07960 0.08470 Eigenvalues --- 0.08990 0.09606 0.13165 0.15450 0.15482 Eigenvalues --- 0.16373 0.17734 0.33895 0.36030 0.36032 Eigenvalues --- 0.36032 0.36032 0.36062 0.36062 0.36062 Eigenvalues --- 0.36067 0.36369 0.39180 0.40384 0.41236 Eigenvalues --- 0.43607 0.549761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D16 D37 D19 D36 D15 1 0.22257 0.22257 0.21967 0.21967 0.21967 D40 D18 D39 D14 D34 1 0.21967 0.21678 0.21678 0.20662 0.20662 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9058 Tangent TS vect // Eig F Eigenval 1 R1 0.06592 0.00006 0.00000 0.04534 2 R2 0.00345 0.00000 -0.02900 0.01297 3 R3 0.00417 0.00000 0.00000 0.01769 4 R4 -0.06592 -0.00006 0.00000 0.02014 5 R5 0.00000 0.00000 -0.00755 0.02425 6 R6 0.57299 0.44274 0.00000 0.03690 7 R7 -0.00345 0.00000 0.00000 0.00651 8 R8 -0.00417 0.00000 0.00000 0.04644 9 R9 -0.06592 -0.00006 0.00000 0.05829 10 R10 -0.00417 0.00000 0.00000 0.05863 11 R11 -0.00345 0.00000 -0.01649 0.06014 12 R12 0.06592 0.00006 0.00000 0.06131 13 R13 0.00000 0.00000 0.00000 0.06709 14 R14 0.00417 0.00000 0.00683 0.07375 15 R15 0.00345 0.00000 0.00000 0.07471 16 R16 -0.57299 -0.44274 0.00000 0.07662 17 A1 -0.02104 -0.04240 0.00000 0.07737 18 A2 -0.03087 0.00611 0.00500 0.07785 19 A3 -0.02003 -0.03248 0.00000 0.07960 20 A4 0.00000 0.00000 0.00000 0.08470 21 A5 -0.01290 0.01098 0.00586 0.08990 22 A6 0.01290 -0.01098 0.00000 0.09606 23 A7 -0.10901 -0.08466 0.00000 0.13165 24 A8 0.02104 0.04240 0.00000 0.15450 25 A9 0.03087 -0.00611 0.00000 0.15482 26 A10 -0.01164 0.04504 -0.02470 0.16373 27 A11 -0.04106 -0.11563 0.00000 0.17734 28 A12 0.02003 0.03248 0.01367 0.33895 29 A13 -0.10901 -0.08466 -0.00212 0.36030 30 A14 -0.04106 -0.11563 0.00000 0.36032 31 A15 -0.01164 0.04504 0.00000 0.36032 32 A16 0.03087 -0.00611 0.00000 0.36032 33 A17 0.02104 0.04240 0.00000 0.36062 34 A18 0.02003 0.03248 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01290 -0.01098 -0.00290 0.36067 37 A21 -0.01290 0.01098 0.00000 0.36369 38 A22 -0.03087 0.00611 0.00000 0.39180 39 A23 -0.02104 -0.04240 -0.00170 0.40384 40 A24 -0.02003 -0.03248 0.00000 0.41236 41 A25 0.10901 0.08466 0.00000 0.43607 42 A26 0.01164 -0.04504 -0.05970 0.54976 43 A27 0.04106 0.11563 0.000001000.00000 44 A28 0.10901 0.08466 0.000001000.00000 45 A29 0.04106 0.11563 0.000001000.00000 46 A30 0.01164 -0.04504 0.000001000.00000 47 D1 0.01221 -0.05704 0.000001000.00000 48 D2 0.01401 -0.05857 0.000001000.00000 49 D3 -0.17147 -0.23629 0.000001000.00000 50 D4 -0.16967 -0.23782 0.000001000.00000 51 D5 -0.06091 -0.04731 0.000001000.00000 52 D6 0.01221 -0.05704 0.000001000.00000 53 D7 -0.17147 -0.23629 0.000001000.00000 54 D8 -0.05911 -0.04884 0.000001000.00000 55 D9 0.01401 -0.05857 0.000001000.00000 56 D10 -0.16967 -0.23782 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00139 -0.04128 0.000001000.00000 59 D13 0.00598 -0.02964 0.000001000.00000 60 D14 -0.00598 0.02964 0.000001000.00000 61 D15 -0.00459 -0.01164 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00139 0.04128 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00459 0.01164 0.000001000.00000 66 D20 0.06091 0.04731 0.000001000.00000 67 D21 0.05911 0.04884 0.000001000.00000 68 D22 0.17147 0.23629 0.000001000.00000 69 D23 0.16967 0.23782 0.000001000.00000 70 D24 -0.01221 0.05704 0.000001000.00000 71 D25 -0.01401 0.05857 0.000001000.00000 72 D26 0.17147 0.23629 0.000001000.00000 73 D27 -0.01221 0.05704 0.000001000.00000 74 D28 0.16967 0.23782 0.000001000.00000 75 D29 -0.01401 0.05857 0.000001000.00000 76 D30 -0.06091 -0.04731 0.000001000.00000 77 D31 -0.05911 -0.04884 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00139 -0.04128 0.000001000.00000 80 D34 0.00598 -0.02964 0.000001000.00000 81 D35 -0.00598 0.02964 0.000001000.00000 82 D36 -0.00459 -0.01164 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00139 0.04128 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00459 0.01164 0.000001000.00000 87 D41 0.06091 0.04731 0.000001000.00000 88 D42 0.05911 0.04884 0.000001000.00000 RFO step: Lambda0=4.534260534D-02 Lambda=-3.29413460D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.04420385 RMS(Int)= 0.00121789 Iteration 2 RMS(Cart)= 0.00162468 RMS(Int)= 0.00032518 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00032518 New curvilinear step failed, DQL= 2.25D-08 SP=-1.22D-02. Iteration 1 RMS(Cart)= 0.03978346 RMS(Int)= 0.00098409 Iteration 2 RMS(Cart)= 0.00131437 RMS(Int)= 0.00026356 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00026355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026355 ClnCor: largest displacement from symmetrization is 1.71D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61535 -0.01512 0.00000 -0.00372 -0.00335 2.61200 R2 2.03311 -0.00121 0.00000 -0.00139 -0.00125 2.03186 R3 2.03107 -0.00148 0.00000 -0.00147 -0.00132 2.02975 R4 2.61535 -0.01512 0.00000 -0.00372 -0.00335 2.61200 R5 2.03398 -0.00376 0.00000 0.00110 0.00099 2.03497 R6 4.43548 0.01368 0.00000 -0.09213 -0.08292 4.35256 R7 2.03311 -0.00121 0.00000 -0.00139 -0.00125 2.03186 R8 2.03107 -0.00148 0.00000 -0.00147 -0.00132 2.02975 R9 2.61535 -0.01512 0.00000 -0.00372 -0.00335 2.61200 R10 2.03107 -0.00148 0.00000 -0.00147 -0.00132 2.02975 R11 2.03311 -0.00121 0.00000 -0.00139 -0.00125 2.03186 R12 2.61535 -0.01512 0.00000 -0.00372 -0.00335 2.61200 R13 2.03398 -0.00376 0.00000 0.00110 0.00099 2.03497 R14 2.03107 -0.00148 0.00000 -0.00147 -0.00132 2.02975 R15 2.03311 -0.00121 0.00000 -0.00139 -0.00125 2.03186 R16 4.43548 0.01368 0.00000 -0.09213 -0.08292 4.35256 A1 2.07865 -0.00069 0.00000 -0.00199 -0.00134 2.07731 A2 2.10844 -0.00112 0.00000 0.00178 0.00152 2.10996 A3 2.00943 0.00254 0.00000 0.00531 0.00433 2.01376 A4 2.12183 0.00632 0.00000 -0.01629 -0.01497 2.10686 A5 2.06708 -0.00417 0.00000 0.00211 0.00150 2.06857 A6 2.06708 -0.00417 0.00000 0.00211 0.00150 2.06857 A7 1.59307 0.01083 0.00000 0.04442 0.04045 1.63352 A8 2.07865 -0.00069 0.00000 -0.00199 -0.00134 2.07731 A9 2.10844 -0.00112 0.00000 0.00178 0.00152 2.10996 A10 1.76382 -0.01456 0.00000 -0.04679 -0.04227 1.72155 A11 1.74951 0.00147 0.00000 -0.01103 -0.01036 1.73915 A12 2.00943 0.00254 0.00000 0.00531 0.00433 2.01376 A13 1.59307 0.01083 0.00000 0.04442 0.04045 1.63352 A14 1.74951 0.00147 0.00000 -0.01103 -0.01036 1.73915 A15 1.76382 -0.01456 0.00000 -0.04679 -0.04227 1.72155 A16 2.10844 -0.00112 0.00000 0.00178 0.00152 2.10996 A17 2.07865 -0.00069 0.00000 -0.00199 -0.00134 2.07731 A18 2.00943 0.00254 0.00000 0.00531 0.00433 2.01376 A19 2.12183 0.00632 0.00000 -0.01629 -0.01497 2.10686 A20 2.06708 -0.00417 0.00000 0.00211 0.00150 2.06857 A21 2.06708 -0.00417 0.00000 0.00211 0.00150 2.06857 A22 2.10844 -0.00112 0.00000 0.00178 0.00152 2.10996 A23 2.07865 -0.00069 0.00000 -0.00199 -0.00134 2.07731 A24 2.00943 0.00254 0.00000 0.00531 0.00433 2.01376 A25 1.59307 0.01083 0.00000 0.04442 0.04045 1.63352 A26 1.76382 -0.01456 0.00000 -0.04679 -0.04227 1.72155 A27 1.74951 0.00147 0.00000 -0.01103 -0.01036 1.73915 A28 1.59307 0.01083 0.00000 0.04442 0.04045 1.63352 A29 1.74951 0.00147 0.00000 -0.01103 -0.01036 1.73915 A30 1.76382 -0.01456 0.00000 -0.04679 -0.04227 1.72155 D1 0.27398 0.00902 0.00000 0.05008 0.04505 0.31902 D2 -3.12003 -0.00087 0.00000 -0.00450 -0.00393 -3.12396 D3 2.95933 0.01146 0.00000 0.06408 0.05746 3.01679 D4 -0.43468 0.00157 0.00000 0.00950 0.00849 -0.42619 D5 1.53094 -0.01969 0.00000 -0.07878 -0.07073 1.46021 D6 -0.27398 -0.00902 0.00000 -0.05008 -0.04505 -0.31902 D7 -2.95933 -0.01146 0.00000 -0.06408 -0.05746 -3.01679 D8 -1.35823 -0.00980 0.00000 -0.02420 -0.02176 -1.38000 D9 3.12003 0.00087 0.00000 0.00450 0.00393 3.12396 D10 0.43468 -0.00157 0.00000 -0.00950 -0.00849 0.42619 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.12299 0.00150 0.00000 0.01034 0.00933 2.13232 D13 -2.09438 0.00015 0.00000 -0.00207 -0.00141 -2.09579 D14 2.09438 -0.00015 0.00000 0.00207 0.00141 2.09579 D15 -2.06582 0.00135 0.00000 0.01241 0.01074 -2.05507 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.12299 -0.00150 0.00000 -0.01034 -0.00933 -2.13232 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06582 -0.00135 0.00000 -0.01241 -0.01074 2.05507 D20 -1.53094 0.01969 0.00000 0.07878 0.07073 -1.46021 D21 1.35823 0.00980 0.00000 0.02420 0.02176 1.38000 D22 2.95933 0.01146 0.00000 0.06408 0.05746 3.01679 D23 -0.43468 0.00157 0.00000 0.00950 0.00849 -0.42619 D24 0.27398 0.00902 0.00000 0.05008 0.04505 0.31902 D25 -3.12003 -0.00087 0.00000 -0.00450 -0.00393 -3.12396 D26 -2.95933 -0.01146 0.00000 -0.06408 -0.05746 -3.01679 D27 -0.27398 -0.00902 0.00000 -0.05008 -0.04505 -0.31902 D28 0.43468 -0.00157 0.00000 -0.00950 -0.00849 0.42619 D29 3.12003 0.00087 0.00000 0.00450 0.00393 3.12396 D30 -1.53094 0.01969 0.00000 0.07878 0.07073 -1.46021 D31 1.35823 0.00980 0.00000 0.02420 0.02176 1.38000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.12299 -0.00150 0.00000 -0.01034 -0.00933 -2.13232 D34 2.09438 -0.00015 0.00000 0.00207 0.00141 2.09579 D35 -2.09438 0.00015 0.00000 -0.00207 -0.00141 -2.09579 D36 2.06582 -0.00135 0.00000 -0.01241 -0.01074 2.05507 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.12299 0.00150 0.00000 0.01034 0.00933 2.13232 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06582 0.00135 0.00000 0.01241 0.01074 -2.05507 D41 1.53094 -0.01969 0.00000 -0.07878 -0.07073 1.46021 D42 -1.35823 -0.00980 0.00000 -0.02420 -0.02176 -1.38000 Item Value Threshold Converged? Maximum Force 0.019687 0.000450 NO RMS Force 0.008015 0.000300 NO Maximum Displacement 0.133220 0.001800 NO RMS Displacement 0.039894 0.001200 NO Predicted change in Energy=-1.150655D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327071 1.490355 -2.364390 2 6 0 0.367483 0.165130 -1.973682 3 6 0 0.890708 -0.193155 -0.745523 4 6 0 -1.075446 0.228593 0.377617 5 6 0 -1.746583 0.618606 -0.766048 6 6 0 -1.639084 1.912103 -1.241249 7 1 0 -0.253997 -0.543604 -2.494337 8 1 0 0.956480 2.202026 -1.860949 9 1 0 0.028059 1.763079 -3.359328 10 1 0 1.525652 0.501985 -0.226186 11 1 0 1.028799 -1.225996 -0.485026 12 1 0 -1.244621 -0.738338 0.813636 13 1 0 -0.716193 0.982870 1.054440 14 1 0 -2.117340 -0.143909 -1.429926 15 1 0 -2.245360 2.250737 -2.060666 16 1 0 -1.285365 2.682910 -0.580323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382210 0.000000 3 C 2.402628 1.382210 0.000000 4 C 3.328318 2.759471 2.303276 0.000000 5 C 2.759471 2.476549 2.759471 1.382210 0.000000 6 C 2.303276 2.759471 3.328318 2.402628 1.382210 7 H 2.119319 1.076858 2.119319 3.085318 2.562328 8 H 1.075214 2.123339 2.642989 3.610310 3.318520 9 H 1.074099 2.142117 3.376831 4.187736 3.344289 10 H 2.642989 2.123339 1.075214 2.684219 3.318520 11 H 3.376831 2.142117 1.074099 2.699598 3.344289 12 H 4.187736 3.344289 2.699598 1.074099 2.142117 13 H 3.610310 3.318520 2.684219 1.075214 2.123339 14 H 3.085318 2.562328 3.085318 2.119319 1.076858 15 H 2.699598 3.344289 4.187736 3.376831 2.142117 16 H 2.684219 3.318520 3.610310 2.642989 2.123339 6 7 8 9 10 6 C 0.000000 7 H 3.085318 0.000000 8 H 2.684219 3.066744 0.000000 9 H 2.699598 2.479627 1.816529 0.000000 10 H 3.610310 3.066744 2.426220 3.694553 0.000000 11 H 4.187736 2.479627 3.694553 4.265871 1.816529 12 H 3.376831 3.458603 4.543565 5.028959 3.208433 13 H 2.642989 3.890702 3.575426 4.543565 2.626237 14 H 2.119319 2.182836 3.890702 3.458603 3.890702 15 H 1.074099 3.458603 3.208433 2.663226 4.543565 16 H 1.075214 3.890702 2.626237 3.208433 3.575426 11 12 13 14 15 11 H 0.000000 12 H 2.663226 0.000000 13 H 3.208433 1.816529 0.000000 14 H 3.458603 2.479627 3.066744 0.000000 15 H 5.028959 4.265871 3.694553 2.479627 0.000000 16 H 4.543565 3.694553 2.426220 3.066744 1.816529 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201314 1.151638 -0.204107 2 6 0 0.000000 1.238274 0.474012 3 6 0 -1.201314 1.151638 -0.204107 4 6 0 -1.201314 -1.151638 -0.204107 5 6 0 0.000000 -1.238274 0.474012 6 6 0 1.201314 -1.151638 -0.204107 7 1 0 0.000000 1.091418 1.540809 8 1 0 1.213110 1.313119 -1.267060 9 1 0 2.132936 1.331613 0.299260 10 1 0 -1.213110 1.313119 -1.267060 11 1 0 -2.132936 1.331613 0.299260 12 1 0 -2.132936 -1.331613 0.299260 13 1 0 -1.213110 -1.313119 -1.267060 14 1 0 0.000000 -1.091418 1.540809 15 1 0 2.132936 -1.331613 0.299260 16 1 0 1.213110 -1.313119 -1.267060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4903753 3.7170019 2.4007910 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2892582679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.578000079 A.U. after 10 cycles Convg = 0.6898D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007894720 -0.010327320 0.001286760 2 6 0.037682462 0.008679663 -0.004093573 3 6 -0.010827716 -0.001566851 -0.007137326 4 6 -0.001479321 -0.003572119 -0.012477478 5 6 -0.017929829 0.020608722 0.027674241 6 6 0.001453676 -0.012332588 -0.004053392 7 1 0.009285985 -0.000587811 -0.003844365 8 1 -0.001777406 0.000045147 0.000527751 9 1 -0.004590027 -0.000149438 0.002360824 10 1 -0.001733769 -0.000085191 0.000653084 11 1 -0.004880276 0.000717498 0.001527176 12 1 0.003727840 -0.001128977 -0.003390101 13 1 0.001310062 -0.000738105 -0.001085666 14 1 -0.007631474 0.003041051 0.005819518 15 1 0.004018090 -0.001995913 -0.002556454 16 1 0.001266425 -0.000607767 -0.001210999 ------------------------------------------------------------------- Cartesian Forces: Max 0.037682462 RMS 0.009162640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015595097 RMS 0.006147474 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- 0.00640 0.01599 0.01716 0.02041 0.02708 Eigenvalues --- 0.03830 0.04475 0.04830 0.05785 0.05893 Eigenvalues --- 0.06181 0.06271 0.06892 0.07226 0.07411 Eigenvalues --- 0.07671 0.07694 0.07806 0.07851 0.08663 Eigenvalues --- 0.09255 0.09309 0.13659 0.15229 0.15258 Eigenvalues --- 0.16292 0.17910 0.33823 0.36030 0.36032 Eigenvalues --- 0.36032 0.36032 0.36062 0.36062 0.36062 Eigenvalues --- 0.36067 0.36369 0.39195 0.40441 0.41201 Eigenvalues --- 0.43577 0.544581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D16 D37 D19 D36 D15 1 0.22174 0.22174 0.21895 0.21895 0.21895 D40 D18 D39 D14 D34 1 0.21895 0.21616 0.21616 0.20760 0.20760 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8861 Tangent TS vect // Eig F Eigenval 1 R1 0.06588 0.00012 0.00000 0.04475 2 R2 0.00346 0.00000 -0.02315 0.01599 3 R3 0.00417 0.00000 0.00000 0.01716 4 R4 -0.06588 -0.00012 0.00000 0.02041 5 R5 0.00000 0.00000 -0.01371 0.02708 6 R6 0.57332 0.42590 0.00000 0.03830 7 R7 -0.00346 0.00000 0.00000 0.00640 8 R8 -0.00417 0.00000 0.00000 0.04830 9 R9 -0.06588 -0.00012 0.00000 0.05785 10 R10 -0.00417 0.00000 0.00000 0.05893 11 R11 -0.00346 0.00000 -0.01376 0.06181 12 R12 0.06588 0.00012 0.00000 0.06271 13 R13 0.00000 0.00000 0.00000 0.06892 14 R14 0.00417 0.00000 0.00743 0.07226 15 R15 0.00346 0.00000 0.00000 0.07411 16 R16 -0.57332 -0.42590 0.00000 0.07671 17 A1 -0.01944 -0.04656 0.00000 0.07694 18 A2 -0.03209 0.01708 -0.00148 0.07806 19 A3 -0.01856 -0.03522 0.00000 0.07851 20 A4 0.00000 0.00000 0.00000 0.08663 21 A5 -0.01277 0.01328 0.00556 0.09255 22 A6 0.01277 -0.01328 0.00000 0.09309 23 A7 -0.10838 -0.08169 0.00000 0.13659 24 A8 0.01944 0.04656 0.00000 0.15229 25 A9 0.03209 -0.01708 0.00000 0.15258 26 A10 -0.01211 0.04899 -0.01770 0.16292 27 A11 -0.04107 -0.11585 0.00000 0.17910 28 A12 0.01856 0.03522 0.01111 0.33823 29 A13 -0.10838 -0.08169 -0.00133 0.36030 30 A14 -0.04107 -0.11585 0.00000 0.36032 31 A15 -0.01211 0.04899 0.00000 0.36032 32 A16 0.03209 -0.01708 0.00000 0.36032 33 A17 0.01944 0.04656 0.00000 0.36062 34 A18 0.01856 0.03522 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01277 -0.01328 -0.00191 0.36067 37 A21 -0.01277 0.01328 0.00000 0.36369 38 A22 -0.03209 0.01708 0.00000 0.39195 39 A23 -0.01944 -0.04656 -0.00329 0.40441 40 A24 -0.01856 -0.03522 0.00000 0.41201 41 A25 0.10838 0.08169 0.00000 0.43577 42 A26 0.01211 -0.04899 -0.04326 0.54458 43 A27 0.04107 0.11585 0.000001000.00000 44 A28 0.10838 0.08169 0.000001000.00000 45 A29 0.04107 0.11585 0.000001000.00000 46 A30 0.01211 -0.04899 0.000001000.00000 47 D1 0.01209 -0.06398 0.000001000.00000 48 D2 0.01424 -0.06622 0.000001000.00000 49 D3 -0.17156 -0.23838 0.000001000.00000 50 D4 -0.16940 -0.24062 0.000001000.00000 51 D5 -0.06130 -0.04620 0.000001000.00000 52 D6 0.01209 -0.06398 0.000001000.00000 53 D7 -0.17156 -0.23838 0.000001000.00000 54 D8 -0.05914 -0.04845 0.000001000.00000 55 D9 0.01424 -0.06622 0.000001000.00000 56 D10 -0.16940 -0.24062 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00042 -0.05821 0.000001000.00000 59 D13 0.00500 -0.03824 0.000001000.00000 60 D14 -0.00500 0.03824 0.000001000.00000 61 D15 -0.00542 -0.01997 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00042 0.05821 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00542 0.01997 0.000001000.00000 66 D20 0.06130 0.04620 0.000001000.00000 67 D21 0.05914 0.04845 0.000001000.00000 68 D22 0.17156 0.23838 0.000001000.00000 69 D23 0.16940 0.24062 0.000001000.00000 70 D24 -0.01209 0.06398 0.000001000.00000 71 D25 -0.01424 0.06622 0.000001000.00000 72 D26 0.17156 0.23838 0.000001000.00000 73 D27 -0.01209 0.06398 0.000001000.00000 74 D28 0.16940 0.24062 0.000001000.00000 75 D29 -0.01424 0.06622 0.000001000.00000 76 D30 -0.06130 -0.04620 0.000001000.00000 77 D31 -0.05914 -0.04845 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00042 -0.05821 0.000001000.00000 80 D34 0.00500 -0.03824 0.000001000.00000 81 D35 -0.00500 0.03824 0.000001000.00000 82 D36 -0.00542 -0.01997 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00042 0.05821 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00542 0.01997 0.000001000.00000 87 D41 0.06130 0.04620 0.000001000.00000 88 D42 0.05914 0.04845 0.000001000.00000 RFO step: Lambda0=4.474562881D-02 Lambda=-2.50346976D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.454 Iteration 1 RMS(Cart)= 0.04414112 RMS(Int)= 0.00108648 Iteration 2 RMS(Cart)= 0.00161568 RMS(Int)= 0.00023814 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00023814 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023814 ClnCor: largest displacement from symmetrization is 8.31D-07 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61200 -0.01020 0.00000 -0.00141 -0.00141 2.61059 R2 2.03186 -0.00076 0.00000 -0.00088 -0.00088 2.03098 R3 2.02975 -0.00095 0.00000 -0.00101 -0.00101 2.02874 R4 2.61200 -0.01020 0.00000 -0.00141 -0.00141 2.61059 R5 2.03497 -0.00311 0.00000 0.00045 0.00045 2.03542 R6 4.35256 0.00894 0.00000 -0.09912 -0.09912 4.25344 R7 2.03186 -0.00076 0.00000 -0.00088 -0.00088 2.03098 R8 2.02975 -0.00095 0.00000 -0.00101 -0.00101 2.02874 R9 2.61200 -0.01020 0.00000 -0.00141 -0.00141 2.61059 R10 2.02975 -0.00095 0.00000 -0.00101 -0.00101 2.02874 R11 2.03186 -0.00076 0.00000 -0.00088 -0.00088 2.03098 R12 2.61200 -0.01020 0.00000 -0.00141 -0.00141 2.61059 R13 2.03497 -0.00311 0.00000 0.00045 0.00045 2.03542 R14 2.02975 -0.00095 0.00000 -0.00101 -0.00101 2.02874 R15 2.03186 -0.00076 0.00000 -0.00088 -0.00088 2.03098 R16 4.35256 0.00894 0.00000 -0.09912 -0.09912 4.25344 A1 2.07731 -0.00025 0.00000 -0.00118 -0.00059 2.07672 A2 2.10996 -0.00098 0.00000 0.00030 0.00011 2.11007 A3 2.01376 0.00160 0.00000 0.00257 0.00216 2.01592 A4 2.10686 0.00630 0.00000 -0.00602 -0.00631 2.10055 A5 2.06857 -0.00405 0.00000 -0.00267 -0.00296 2.06562 A6 2.06857 -0.00405 0.00000 -0.00267 -0.00296 2.06562 A7 1.63352 0.00833 0.00000 0.04439 0.04435 1.67787 A8 2.07731 -0.00025 0.00000 -0.00118 -0.00059 2.07672 A9 2.10996 -0.00098 0.00000 0.00030 0.00011 2.11007 A10 1.72155 -0.01124 0.00000 -0.04540 -0.04543 1.67612 A11 1.73915 0.00155 0.00000 -0.00503 -0.00522 1.73393 A12 2.01376 0.00160 0.00000 0.00257 0.00216 2.01592 A13 1.63352 0.00833 0.00000 0.04439 0.04435 1.67787 A14 1.73915 0.00155 0.00000 -0.00503 -0.00522 1.73393 A15 1.72155 -0.01124 0.00000 -0.04540 -0.04543 1.67612 A16 2.10996 -0.00098 0.00000 0.00030 0.00011 2.11007 A17 2.07731 -0.00025 0.00000 -0.00118 -0.00059 2.07672 A18 2.01376 0.00160 0.00000 0.00257 0.00216 2.01592 A19 2.10686 0.00630 0.00000 -0.00602 -0.00631 2.10055 A20 2.06857 -0.00405 0.00000 -0.00267 -0.00296 2.06562 A21 2.06857 -0.00405 0.00000 -0.00267 -0.00296 2.06562 A22 2.10996 -0.00098 0.00000 0.00030 0.00011 2.11007 A23 2.07731 -0.00025 0.00000 -0.00118 -0.00059 2.07672 A24 2.01376 0.00160 0.00000 0.00257 0.00216 2.01592 A25 1.63352 0.00833 0.00000 0.04439 0.04435 1.67787 A26 1.72155 -0.01124 0.00000 -0.04540 -0.04543 1.67612 A27 1.73915 0.00155 0.00000 -0.00503 -0.00522 1.73393 A28 1.63352 0.00833 0.00000 0.04439 0.04435 1.67787 A29 1.73915 0.00155 0.00000 -0.00503 -0.00522 1.73393 A30 1.72155 -0.01124 0.00000 -0.04540 -0.04543 1.67612 D1 0.31902 0.00737 0.00000 0.05100 0.05101 0.37003 D2 -3.12396 -0.00013 0.00000 0.00799 0.00802 -3.11594 D3 3.01679 0.00871 0.00000 0.05593 0.05589 3.07268 D4 -0.42619 0.00121 0.00000 0.01292 0.01290 -0.41329 D5 1.46021 -0.01560 0.00000 -0.07802 -0.07803 1.38218 D6 -0.31902 -0.00737 0.00000 -0.05100 -0.05101 -0.37003 D7 -3.01679 -0.00871 0.00000 -0.05593 -0.05589 -3.07268 D8 -1.38000 -0.00810 0.00000 -0.03501 -0.03504 -1.41503 D9 3.12396 0.00013 0.00000 -0.00799 -0.00802 3.11594 D10 0.42619 -0.00121 0.00000 -0.01292 -0.01290 0.41329 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13232 0.00128 0.00000 0.01006 0.01023 2.14256 D13 -2.09579 0.00030 0.00000 -0.00091 -0.00033 -2.09611 D14 2.09579 -0.00030 0.00000 0.00091 0.00033 2.09611 D15 -2.05507 0.00098 0.00000 0.01097 0.01056 -2.04451 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.13232 -0.00128 0.00000 -0.01006 -0.01023 -2.14256 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05507 -0.00098 0.00000 -0.01097 -0.01056 2.04451 D20 -1.46021 0.01560 0.00000 0.07802 0.07803 -1.38218 D21 1.38000 0.00810 0.00000 0.03501 0.03504 1.41503 D22 3.01679 0.00871 0.00000 0.05593 0.05589 3.07268 D23 -0.42619 0.00121 0.00000 0.01292 0.01290 -0.41329 D24 0.31902 0.00737 0.00000 0.05100 0.05101 0.37003 D25 -3.12396 -0.00013 0.00000 0.00799 0.00802 -3.11594 D26 -3.01679 -0.00871 0.00000 -0.05593 -0.05589 -3.07268 D27 -0.31902 -0.00737 0.00000 -0.05100 -0.05101 -0.37003 D28 0.42619 -0.00121 0.00000 -0.01292 -0.01290 0.41329 D29 3.12396 0.00013 0.00000 -0.00799 -0.00802 3.11594 D30 -1.46021 0.01560 0.00000 0.07802 0.07803 -1.38218 D31 1.38000 0.00810 0.00000 0.03501 0.03504 1.41503 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.13232 -0.00128 0.00000 -0.01006 -0.01023 -2.14256 D34 2.09579 -0.00030 0.00000 0.00091 0.00033 2.09611 D35 -2.09579 0.00030 0.00000 -0.00091 -0.00033 -2.09611 D36 2.05507 -0.00098 0.00000 -0.01097 -0.01056 2.04451 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.13232 0.00128 0.00000 0.01006 0.01023 2.14256 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05507 0.00098 0.00000 0.01097 0.01056 -2.04451 D41 1.46021 -0.01560 0.00000 -0.07802 -0.07803 1.38218 D42 -1.38000 -0.00810 0.00000 -0.03501 -0.03504 -1.41503 Item Value Threshold Converged? Maximum Force 0.015595 0.000450 NO RMS Force 0.006147 0.000300 NO Maximum Displacement 0.148136 0.001800 NO RMS Displacement 0.044117 0.001200 NO Predicted change in Energy=-9.913798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303513 1.490477 -2.351891 2 6 0 0.398647 0.160961 -1.988867 3 6 0 0.865832 -0.189096 -0.736810 4 6 0 -1.055546 0.223047 0.360753 5 6 0 -1.774782 0.627171 -0.747323 6 6 0 -1.617866 1.902621 -1.254328 7 1 0 -0.178598 -0.562316 -2.540047 8 1 0 0.893211 2.217890 -1.824433 9 1 0 0.001671 1.771032 -3.343214 10 1 0 1.463019 0.515950 -0.187844 11 1 0 1.002835 -1.219312 -0.467692 12 1 0 -1.216225 -0.743315 0.799918 13 1 0 -0.651260 0.969472 1.019911 14 1 0 -2.195731 -0.129633 -1.387786 15 1 0 -2.217390 2.247029 -2.075604 16 1 0 -1.221068 2.671412 -0.616678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381466 0.000000 3 C 2.397010 1.381466 0.000000 4 C 3.288139 2.763919 2.250823 0.000000 5 C 2.763919 2.546091 2.763919 1.381466 0.000000 6 C 2.250823 2.763919 3.288139 2.397010 1.381466 7 H 2.117025 1.077099 2.117025 3.130571 2.678906 8 H 1.074749 2.121930 2.641450 3.542893 3.287665 9 H 1.073564 2.141068 3.373754 4.151305 3.347066 10 H 2.641450 2.121930 1.074749 2.594209 3.287665 11 H 3.373754 2.141068 1.073564 2.646442 3.347066 12 H 4.151305 3.347066 2.646442 1.073564 2.141068 13 H 3.542893 3.287665 2.594209 1.074749 2.121930 14 H 3.130571 2.678906 3.130571 2.117025 1.077099 15 H 2.646442 3.347066 4.151305 3.373754 2.141068 16 H 2.594209 3.287665 3.542893 2.641450 2.121930 6 7 8 9 10 6 C 0.000000 7 H 3.130571 0.000000 8 H 2.594209 3.064380 0.000000 9 H 2.646442 2.474284 1.816926 0.000000 10 H 3.542893 3.064380 2.428931 3.696907 0.000000 11 H 4.151305 2.474284 3.696907 4.267682 1.816926 12 H 3.373754 3.502113 4.483935 4.997074 3.120860 13 H 2.641450 3.904239 3.469040 4.483935 2.476798 14 H 2.117025 2.362994 3.904239 3.502113 3.904239 15 H 1.073564 3.502113 3.120860 2.599546 4.483935 16 H 1.074749 3.904239 2.476798 3.120860 3.469040 11 12 13 14 15 11 H 0.000000 12 H 2.599546 0.000000 13 H 3.120860 1.816926 0.000000 14 H 3.502113 2.474284 3.064380 0.000000 15 H 4.997074 4.267682 3.696907 2.474284 0.000000 16 H 4.483935 3.696907 2.428931 3.064380 1.816926 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198505 1.125411 -0.201191 2 6 0 0.000000 1.273045 0.469808 3 6 0 -1.198505 1.125411 -0.201191 4 6 0 -1.198505 -1.125411 -0.201191 5 6 0 0.000000 -1.273045 0.469808 6 6 0 1.198505 -1.125411 -0.201191 7 1 0 0.000000 1.181497 1.543009 8 1 0 1.214466 1.238399 -1.269865 9 1 0 2.133841 1.299773 0.296086 10 1 0 -1.214466 1.238399 -1.269865 11 1 0 -2.133841 1.299773 0.296086 12 1 0 -2.133841 -1.299773 0.296086 13 1 0 -1.214466 -1.238399 -1.269865 14 1 0 0.000000 -1.181497 1.543009 15 1 0 2.133841 -1.299773 0.296086 16 1 0 1.214466 -1.238399 -1.269865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5068859 3.7607603 2.4210231 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9162273890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.587908130 A.U. after 10 cycles Convg = 0.6950D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007999238 -0.007750949 0.000698981 2 6 0.027194211 0.008456489 -0.000673986 3 6 -0.009887920 -0.002109707 -0.004725650 4 6 -0.000071124 -0.004215449 -0.010333370 5 6 -0.010355619 0.016511077 0.020775876 6 6 0.001817558 -0.009856691 -0.004908739 7 1 0.007912118 -0.000361632 -0.003130818 8 1 -0.000452465 0.000006140 -0.000369322 9 1 -0.002821301 -0.000338781 0.001325209 10 1 -0.000283891 -0.000497369 0.000114853 11 1 -0.003041086 0.000317686 0.000693948 12 1 0.002067970 -0.000778227 -0.002224535 13 1 0.000069978 -0.000573275 -0.000087290 14 1 -0.006338350 0.002695150 0.005009580 15 1 0.002287755 -0.001434694 -0.001593274 16 1 -0.000098596 -0.000069767 -0.000571465 ------------------------------------------------------------------- Cartesian Forces: Max 0.027194211 RMS 0.006932643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011621132 RMS 0.004478081 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- 0.00630 0.01649 0.01785 0.02066 0.02907 Eigenvalues --- 0.03949 0.04404 0.05041 0.05721 0.05897 Eigenvalues --- 0.06359 0.06495 0.06985 0.07022 0.07181 Eigenvalues --- 0.07751 0.07832 0.07837 0.07877 0.08902 Eigenvalues --- 0.08996 0.09477 0.14222 0.15031 0.15045 Eigenvalues --- 0.16110 0.18190 0.33737 0.36030 0.36032 Eigenvalues --- 0.36032 0.36032 0.36062 0.36062 0.36062 Eigenvalues --- 0.36067 0.36369 0.39202 0.40441 0.41203 Eigenvalues --- 0.43511 0.540851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D16 D37 D19 D36 D15 1 0.22084 0.22084 0.21804 0.21804 0.21804 D40 D18 D39 D14 D34 1 0.21804 0.21524 0.21524 0.20847 0.20847 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8570 Tangent TS vect // Eig F Eigenval 1 R1 0.06576 0.00012 0.00000 0.04404 2 R2 0.00346 0.00000 0.00000 0.01649 3 R3 0.00417 0.00000 -0.01704 0.01785 4 R4 -0.06576 -0.00012 0.00000 0.02066 5 R5 0.00000 0.00000 -0.01311 0.02907 6 R6 0.57425 0.40133 0.00000 0.03949 7 R7 -0.00346 0.00000 0.00000 0.00630 8 R8 -0.00417 0.00000 0.00000 0.05041 9 R9 -0.06576 -0.00012 0.00000 0.05721 10 R10 -0.00417 0.00000 0.00000 0.05897 11 R11 -0.00346 0.00000 0.00000 0.06359 12 R12 0.06576 0.00012 -0.00943 0.06495 13 R13 0.00000 0.00000 0.00000 0.06985 14 R14 0.00417 0.00000 0.00803 0.07022 15 R15 0.00346 0.00000 0.00000 0.07181 16 R16 -0.57425 -0.40133 0.00000 0.07751 17 A1 -0.01803 -0.05216 0.00000 0.07832 18 A2 -0.03412 0.02911 0.00000 0.07837 19 A3 -0.01725 -0.03860 0.00088 0.07877 20 A4 0.00000 0.00000 0.00000 0.08902 21 A5 -0.01235 0.01511 0.00000 0.08996 22 A6 0.01235 -0.01511 0.00416 0.09477 23 A7 -0.10791 -0.07730 0.00000 0.14222 24 A8 0.01803 0.05216 0.00000 0.15031 25 A9 0.03412 -0.02911 0.00000 0.15045 26 A10 -0.01198 0.05364 -0.01185 0.16110 27 A11 -0.04158 -0.11673 0.00000 0.18190 28 A12 0.01725 0.03860 0.00840 0.33737 29 A13 -0.10791 -0.07730 -0.00073 0.36030 30 A14 -0.04158 -0.11673 0.00000 0.36032 31 A15 -0.01198 0.05364 0.00000 0.36032 32 A16 0.03412 -0.02911 0.00000 0.36032 33 A17 0.01803 0.05216 0.00000 0.36062 34 A18 0.01725 0.03860 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01235 -0.01511 -0.00109 0.36067 37 A21 -0.01235 0.01511 0.00000 0.36369 38 A22 -0.03412 0.02911 0.00000 0.39202 39 A23 -0.01803 -0.05216 -0.00349 0.40441 40 A24 -0.01725 -0.03860 0.00000 0.41203 41 A25 0.10791 0.07730 0.00000 0.43511 42 A26 0.01198 -0.05364 -0.03010 0.54085 43 A27 0.04158 0.11673 0.000001000.00000 44 A28 0.10791 0.07730 0.000001000.00000 45 A29 0.04158 0.11673 0.000001000.00000 46 A30 0.01198 -0.05364 0.000001000.00000 47 D1 0.01227 -0.07182 0.000001000.00000 48 D2 0.01466 -0.07474 0.000001000.00000 49 D3 -0.17116 -0.24099 0.000001000.00000 50 D4 -0.16877 -0.24391 0.000001000.00000 51 D5 -0.06076 -0.04353 0.000001000.00000 52 D6 0.01227 -0.07182 0.000001000.00000 53 D7 -0.17116 -0.24099 0.000001000.00000 54 D8 -0.05837 -0.04645 0.000001000.00000 55 D9 0.01466 -0.07474 0.000001000.00000 56 D10 -0.16877 -0.24391 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00282 -0.07803 0.000001000.00000 59 D13 0.00370 -0.04903 0.000001000.00000 60 D14 -0.00370 0.04903 0.000001000.00000 61 D15 -0.00652 -0.02901 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00282 0.07803 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00652 0.02901 0.000001000.00000 66 D20 0.06076 0.04353 0.000001000.00000 67 D21 0.05837 0.04645 0.000001000.00000 68 D22 0.17116 0.24099 0.000001000.00000 69 D23 0.16877 0.24391 0.000001000.00000 70 D24 -0.01227 0.07182 0.000001000.00000 71 D25 -0.01466 0.07474 0.000001000.00000 72 D26 0.17116 0.24099 0.000001000.00000 73 D27 -0.01227 0.07182 0.000001000.00000 74 D28 0.16877 0.24391 0.000001000.00000 75 D29 -0.01466 0.07474 0.000001000.00000 76 D30 -0.06076 -0.04353 0.000001000.00000 77 D31 -0.05837 -0.04645 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00282 -0.07803 0.000001000.00000 80 D34 0.00370 -0.04903 0.000001000.00000 81 D35 -0.00370 0.04903 0.000001000.00000 82 D36 -0.00652 -0.02901 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00282 0.07803 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00652 0.02901 0.000001000.00000 87 D41 0.06076 0.04353 0.000001000.00000 88 D42 0.05837 0.04645 0.000001000.00000 RFO step: Lambda0=4.403818360D-02 Lambda=-1.67710389D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.04198192 RMS(Int)= 0.00103956 Iteration 2 RMS(Cart)= 0.00160305 RMS(Int)= 0.00020081 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00020081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020081 ClnCor: largest displacement from symmetrization is 3.43D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 -0.00677 0.00000 -0.00072 -0.00072 2.60988 R2 2.03098 -0.00043 0.00000 -0.00048 -0.00048 2.03050 R3 2.02874 -0.00052 0.00000 -0.00057 -0.00057 2.02817 R4 2.61059 -0.00677 0.00000 -0.00072 -0.00072 2.60988 R5 2.03542 -0.00240 0.00000 0.00063 0.00063 2.03605 R6 4.25344 0.00622 0.00000 -0.09642 -0.09642 4.15702 R7 2.03098 -0.00043 0.00000 -0.00048 -0.00048 2.03050 R8 2.02874 -0.00052 0.00000 -0.00057 -0.00057 2.02817 R9 2.61059 -0.00677 0.00000 -0.00072 -0.00072 2.60988 R10 2.02874 -0.00052 0.00000 -0.00057 -0.00057 2.02817 R11 2.03098 -0.00043 0.00000 -0.00048 -0.00048 2.03050 R12 2.61059 -0.00677 0.00000 -0.00072 -0.00072 2.60988 R13 2.03542 -0.00240 0.00000 0.00063 0.00063 2.03605 R14 2.02874 -0.00052 0.00000 -0.00057 -0.00057 2.02817 R15 2.03098 -0.00043 0.00000 -0.00048 -0.00048 2.03050 R16 4.25344 0.00622 0.00000 -0.09642 -0.09642 4.15702 A1 2.07672 -0.00003 0.00000 -0.00144 -0.00096 2.07576 A2 2.11007 -0.00091 0.00000 -0.00228 -0.00260 2.10747 A3 2.01592 0.00087 0.00000 -0.00042 -0.00060 2.01532 A4 2.10055 0.00502 0.00000 -0.00441 -0.00466 2.09589 A5 2.06562 -0.00322 0.00000 -0.00294 -0.00309 2.06252 A6 2.06562 -0.00322 0.00000 -0.00294 -0.00309 2.06252 A7 1.67787 0.00585 0.00000 0.04349 0.04321 1.72107 A8 2.07672 -0.00003 0.00000 -0.00144 -0.00096 2.07576 A9 2.11007 -0.00091 0.00000 -0.00228 -0.00260 2.10747 A10 1.67612 -0.00775 0.00000 -0.03753 -0.03745 1.63867 A11 1.73393 0.00171 0.00000 0.00152 0.00151 1.73544 A12 2.01592 0.00087 0.00000 -0.00042 -0.00060 2.01532 A13 1.67787 0.00585 0.00000 0.04349 0.04321 1.72107 A14 1.73393 0.00171 0.00000 0.00152 0.00151 1.73544 A15 1.67612 -0.00775 0.00000 -0.03753 -0.03745 1.63867 A16 2.11007 -0.00091 0.00000 -0.00228 -0.00260 2.10747 A17 2.07672 -0.00003 0.00000 -0.00144 -0.00096 2.07576 A18 2.01592 0.00087 0.00000 -0.00042 -0.00060 2.01532 A19 2.10055 0.00502 0.00000 -0.00441 -0.00466 2.09589 A20 2.06562 -0.00322 0.00000 -0.00294 -0.00309 2.06252 A21 2.06562 -0.00322 0.00000 -0.00294 -0.00309 2.06252 A22 2.11007 -0.00091 0.00000 -0.00228 -0.00260 2.10747 A23 2.07672 -0.00003 0.00000 -0.00144 -0.00096 2.07576 A24 2.01592 0.00087 0.00000 -0.00042 -0.00060 2.01532 A25 1.67787 0.00585 0.00000 0.04349 0.04321 1.72107 A26 1.67612 -0.00775 0.00000 -0.03753 -0.03745 1.63867 A27 1.73393 0.00171 0.00000 0.00152 0.00151 1.73544 A28 1.67787 0.00585 0.00000 0.04349 0.04321 1.72107 A29 1.73393 0.00171 0.00000 0.00152 0.00151 1.73544 A30 1.67612 -0.00775 0.00000 -0.03753 -0.03745 1.63867 D1 0.37003 0.00601 0.00000 0.05858 0.05860 0.42863 D2 -3.11594 0.00076 0.00000 0.02472 0.02470 -3.09124 D3 3.07268 0.00603 0.00000 0.04780 0.04787 3.12055 D4 -0.41329 0.00078 0.00000 0.01394 0.01397 -0.39932 D5 1.38218 -0.01162 0.00000 -0.07715 -0.07722 1.30496 D6 -0.37003 -0.00601 0.00000 -0.05858 -0.05860 -0.42863 D7 -3.07268 -0.00603 0.00000 -0.04780 -0.04787 -3.12055 D8 -1.41503 -0.00637 0.00000 -0.04330 -0.04333 -1.45836 D9 3.11594 -0.00076 0.00000 -0.02472 -0.02470 3.09124 D10 0.41329 -0.00078 0.00000 -0.01395 -0.01397 0.39932 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.14256 0.00100 0.00000 0.00951 0.00983 2.15239 D13 -2.09611 0.00039 0.00000 0.00041 0.00089 -2.09522 D14 2.09611 -0.00039 0.00000 -0.00041 -0.00089 2.09522 D15 -2.04451 0.00061 0.00000 0.00910 0.00894 -2.03558 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.14256 -0.00100 0.00000 -0.00951 -0.00983 -2.15239 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04451 -0.00061 0.00000 -0.00910 -0.00894 2.03558 D20 -1.38218 0.01162 0.00000 0.07715 0.07722 -1.30496 D21 1.41503 0.00637 0.00000 0.04330 0.04333 1.45836 D22 3.07268 0.00603 0.00000 0.04780 0.04787 3.12055 D23 -0.41329 0.00078 0.00000 0.01395 0.01397 -0.39932 D24 0.37003 0.00601 0.00000 0.05858 0.05860 0.42863 D25 -3.11594 0.00076 0.00000 0.02472 0.02470 -3.09124 D26 -3.07268 -0.00603 0.00000 -0.04780 -0.04787 -3.12055 D27 -0.37003 -0.00601 0.00000 -0.05858 -0.05860 -0.42863 D28 0.41329 -0.00078 0.00000 -0.01394 -0.01397 0.39932 D29 3.11594 -0.00076 0.00000 -0.02472 -0.02470 3.09124 D30 -1.38218 0.01162 0.00000 0.07715 0.07722 -1.30496 D31 1.41503 0.00637 0.00000 0.04330 0.04333 1.45836 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.14256 -0.00100 0.00000 -0.00951 -0.00983 -2.15239 D34 2.09611 -0.00039 0.00000 -0.00041 -0.00089 2.09522 D35 -2.09611 0.00039 0.00000 0.00041 0.00089 -2.09522 D36 2.04451 -0.00061 0.00000 -0.00910 -0.00894 2.03558 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.14256 0.00100 0.00000 0.00951 0.00983 2.15239 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04451 0.00061 0.00000 0.00910 0.00894 -2.03558 D41 1.38218 -0.01162 0.00000 -0.07715 -0.07722 1.30496 D42 -1.41503 -0.00637 0.00000 -0.04330 -0.04333 -1.45836 Item Value Threshold Converged? Maximum Force 0.011621 0.000450 NO RMS Force 0.004478 0.000300 NO Maximum Displacement 0.159286 0.001800 NO RMS Displacement 0.041891 0.001200 NO Predicted change in Energy=-7.073486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280266 1.490942 -2.340444 2 6 0 0.431502 0.160968 -2.000300 3 6 0 0.841678 -0.185922 -0.727969 4 6 0 -1.036146 0.216879 0.344714 5 6 0 -1.799325 0.639489 -0.725968 6 6 0 -1.597558 1.893742 -1.267762 7 1 0 -0.094308 -0.576370 -2.584010 8 1 0 0.835445 2.232952 -1.796627 9 1 0 -0.019327 1.773200 -3.331637 10 1 0 1.407772 0.523488 -0.152802 11 1 0 0.981201 -1.215245 -0.457942 12 1 0 -1.196941 -0.748025 0.786294 13 1 0 -0.594462 0.952975 0.990949 14 1 0 -2.275277 -0.108543 -1.338159 15 1 0 -2.197470 2.240420 -2.087401 16 1 0 -1.166789 2.662440 -0.652876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381087 0.000000 3 C 2.393142 1.381087 0.000000 4 C 3.250576 2.766985 2.199799 0.000000 5 C 2.766985 2.613331 2.766985 1.381087 0.000000 6 C 2.199799 2.766985 3.250576 2.393142 1.381087 7 H 2.115043 1.077432 2.115043 3.177062 2.799593 8 H 1.074496 2.120795 2.644432 3.486078 3.259977 9 H 1.073261 2.138925 3.370248 4.119661 3.353089 10 H 2.644432 2.120795 1.074496 2.512820 3.259977 11 H 3.370248 2.138925 1.073261 2.600946 3.353089 12 H 4.119661 3.353089 2.600946 1.073261 2.138925 13 H 3.486078 3.259977 2.512820 1.074496 2.120795 14 H 3.177062 2.799593 3.177062 2.115043 1.077432 15 H 2.600946 3.353089 4.119661 3.370248 2.138925 16 H 2.512820 3.259977 3.486078 2.644432 2.120795 6 7 8 9 10 6 C 0.000000 7 H 3.177062 0.000000 8 H 2.512820 3.062141 0.000000 9 H 2.600946 2.466789 1.816113 0.000000 10 H 3.486078 3.062141 2.439670 3.701809 0.000000 11 H 4.119661 2.466789 3.701809 4.264972 1.816113 12 H 3.370248 3.550242 4.437150 4.969981 3.046831 13 H 2.644432 3.920381 3.384310 4.437150 2.345542 14 H 2.115043 2.554923 3.920381 3.550242 3.920381 15 H 1.073261 3.550242 3.046831 2.551612 4.437150 16 H 1.074496 3.920381 2.345542 3.046831 3.384310 11 12 13 14 15 11 H 0.000000 12 H 2.551612 0.000000 13 H 3.046831 1.816113 0.000000 14 H 3.550242 2.466789 3.062141 0.000000 15 H 4.969981 4.264972 3.701809 2.466789 0.000000 16 H 4.437150 3.701809 2.439670 3.062141 1.816113 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196571 1.099900 -0.196911 2 6 0 0.000000 1.306665 0.461015 3 6 0 -1.196571 1.099900 -0.196911 4 6 0 -1.196571 -1.099900 -0.196911 5 6 0 0.000000 -1.306665 0.461015 6 6 0 1.196571 -1.099900 -0.196911 7 1 0 0.000000 1.277462 1.538052 8 1 0 1.219835 1.172771 -1.268681 9 1 0 2.132486 1.275806 0.298073 10 1 0 -1.219835 1.172771 -1.268681 11 1 0 -2.132486 1.275806 0.298073 12 1 0 -2.132486 -1.275806 0.298073 13 1 0 -1.219835 -1.172771 -1.268681 14 1 0 0.000000 -1.277462 1.538052 15 1 0 2.132486 -1.275806 0.298073 16 1 0 1.219835 -1.172771 -1.268681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5274465 3.7995221 2.4355794 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5026357799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.594970808 A.U. after 10 cycles Convg = 0.6410D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006777430 -0.005329162 -0.000271000 2 6 0.017729151 0.007267432 0.001384907 3 6 -0.007697777 -0.002580209 -0.002914399 4 6 0.000287944 -0.004293178 -0.007476140 5 6 -0.004684138 0.012075172 0.014188213 6 6 0.001208291 -0.007042131 -0.004832741 7 1 0.006719255 0.000024851 -0.002313585 8 1 0.000693090 -0.000121379 -0.001103814 9 1 -0.001420940 -0.000302196 0.000502789 10 1 0.000925850 -0.000816603 -0.000435286 11 1 -0.001522838 0.000002158 0.000210121 12 1 0.000872121 -0.000511570 -0.001157969 13 1 -0.001041129 -0.000394678 0.000688326 14 1 -0.004991581 0.002536872 0.004376080 15 1 0.000974019 -0.000815925 -0.000865301 16 1 -0.001273889 0.000300546 0.000019798 ------------------------------------------------------------------- Cartesian Forces: Max 0.017729151 RMS 0.004901213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007947463 RMS 0.003073513 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- 0.00621 0.01578 0.01777 0.02086 0.03024 Eigenvalues --- 0.04055 0.04322 0.05211 0.05656 0.05951 Eigenvalues --- 0.06406 0.06567 0.06939 0.06965 0.07075 Eigenvalues --- 0.07863 0.07929 0.07983 0.07993 0.08741 Eigenvalues --- 0.09177 0.09692 0.14799 0.14865 0.14868 Eigenvalues --- 0.16050 0.18485 0.33641 0.36030 0.36032 Eigenvalues --- 0.36032 0.36032 0.36062 0.36062 0.36062 Eigenvalues --- 0.36068 0.36369 0.39220 0.40444 0.41229 Eigenvalues --- 0.43417 0.538281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D16 D37 D15 D40 D19 1 0.22007 0.22007 0.21716 0.21716 0.21716 D36 D18 D39 D14 D34 1 0.21716 0.21426 0.21426 0.20929 0.20929 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8180 Tangent TS vect // Eig F Eigenval 1 R1 0.06556 0.00003 0.00000 0.04322 2 R2 0.00346 0.00000 0.00000 0.01578 3 R3 0.00417 0.00000 -0.01220 0.01777 4 R4 -0.06556 -0.00003 0.00000 0.02086 5 R5 0.00000 0.00000 -0.00924 0.03024 6 R6 0.57536 0.37025 0.00000 0.04055 7 R7 -0.00346 0.00000 0.00000 0.00621 8 R8 -0.00417 0.00000 0.00000 0.05211 9 R9 -0.06556 -0.00003 0.00000 0.05656 10 R10 -0.00417 0.00000 0.00000 0.05951 11 R11 -0.00346 0.00000 0.00000 0.06406 12 R12 0.06556 0.00003 0.00125 0.06567 13 R13 0.00000 0.00000 0.00000 0.06939 14 R14 0.00417 0.00000 0.00000 0.06965 15 R15 0.00346 0.00000 0.00759 0.07075 16 R16 -0.57536 -0.37025 0.00000 0.07863 17 A1 -0.01756 -0.05862 0.00000 0.07929 18 A2 -0.03700 0.04065 0.00000 0.07983 19 A3 -0.01667 -0.04181 0.00212 0.07993 20 A4 0.00000 0.00000 0.00000 0.08741 21 A5 -0.01177 0.01640 0.00000 0.09177 22 A6 0.01177 -0.01640 0.00272 0.09692 23 A7 -0.10768 -0.07174 0.00000 0.14799 24 A8 0.01756 0.05862 0.00000 0.14865 25 A9 0.03700 -0.04065 0.00000 0.14868 26 A10 -0.01171 0.05959 -0.00708 0.16050 27 A11 -0.04230 -0.11711 0.00000 0.18485 28 A12 0.01667 0.04181 0.00667 0.33641 29 A13 -0.10768 -0.07174 -0.00048 0.36030 30 A14 -0.04230 -0.11711 0.00000 0.36032 31 A15 -0.01171 0.05959 0.00000 0.36032 32 A16 0.03700 -0.04065 0.00000 0.36032 33 A17 0.01756 0.05862 0.00000 0.36062 34 A18 0.01667 0.04181 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01177 -0.01640 -0.00040 0.36068 37 A21 -0.01177 0.01640 0.00000 0.36369 38 A22 -0.03700 0.04065 0.00000 0.39220 39 A23 -0.01756 -0.05862 -0.00454 0.40444 40 A24 -0.01667 -0.04181 0.00000 0.41229 41 A25 0.10768 0.07174 0.00000 0.43417 42 A26 0.01171 -0.05959 -0.02026 0.53828 43 A27 0.04230 0.11711 0.000001000.00000 44 A28 0.10768 0.07174 0.000001000.00000 45 A29 0.04230 0.11711 0.000001000.00000 46 A30 0.01171 -0.05959 0.000001000.00000 47 D1 0.01251 -0.08187 0.000001000.00000 48 D2 0.01501 -0.08536 0.000001000.00000 49 D3 -0.17034 -0.24290 0.000001000.00000 50 D4 -0.16784 -0.24639 0.000001000.00000 51 D5 -0.05988 -0.03990 0.000001000.00000 52 D6 0.01251 -0.08187 0.000001000.00000 53 D7 -0.17034 -0.24290 0.000001000.00000 54 D8 -0.05738 -0.04339 0.000001000.00000 55 D9 0.01501 -0.08536 0.000001000.00000 56 D10 -0.16784 -0.24639 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00539 -0.09829 0.000001000.00000 59 D13 0.00240 -0.06093 0.000001000.00000 60 D14 -0.00240 0.06093 0.000001000.00000 61 D15 -0.00779 -0.03735 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00539 0.09829 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00779 0.03735 0.000001000.00000 66 D20 0.05988 0.03990 0.000001000.00000 67 D21 0.05738 0.04339 0.000001000.00000 68 D22 0.17034 0.24290 0.000001000.00000 69 D23 0.16784 0.24639 0.000001000.00000 70 D24 -0.01251 0.08187 0.000001000.00000 71 D25 -0.01501 0.08536 0.000001000.00000 72 D26 0.17034 0.24290 0.000001000.00000 73 D27 -0.01251 0.08187 0.000001000.00000 74 D28 0.16784 0.24639 0.000001000.00000 75 D29 -0.01501 0.08536 0.000001000.00000 76 D30 -0.05988 -0.03990 0.000001000.00000 77 D31 -0.05738 -0.04339 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00539 -0.09829 0.000001000.00000 80 D34 0.00240 -0.06093 0.000001000.00000 81 D35 -0.00240 0.06093 0.000001000.00000 82 D36 -0.00779 -0.03735 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00539 0.09829 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00779 0.03735 0.000001000.00000 87 D41 0.05988 0.03990 0.000001000.00000 88 D42 0.05738 0.04339 0.000001000.00000 RFO step: Lambda0=4.321935390D-02 Lambda=-9.64693312D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.582 Iteration 1 RMS(Cart)= 0.03731076 RMS(Int)= 0.00093486 Iteration 2 RMS(Cart)= 0.00142960 RMS(Int)= 0.00019974 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00019974 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019974 ClnCor: largest displacement from symmetrization is 2.48D-06 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60988 -0.00374 0.00000 0.00169 0.00169 2.61156 R2 2.03050 -0.00028 0.00000 -0.00048 -0.00048 2.03002 R3 2.02817 -0.00015 0.00000 0.00014 0.00014 2.02831 R4 2.60988 -0.00374 0.00000 0.00169 0.00169 2.61156 R5 2.03605 -0.00204 0.00000 0.00016 0.00016 2.03621 R6 4.15702 0.00507 0.00000 -0.08767 -0.08767 4.06935 R7 2.03050 -0.00028 0.00000 -0.00048 -0.00048 2.03002 R8 2.02817 -0.00015 0.00000 0.00014 0.00014 2.02831 R9 2.60988 -0.00374 0.00000 0.00169 0.00169 2.61156 R10 2.02817 -0.00015 0.00000 0.00014 0.00014 2.02831 R11 2.03050 -0.00028 0.00000 -0.00048 -0.00048 2.03002 R12 2.60988 -0.00374 0.00000 0.00169 0.00169 2.61156 R13 2.03605 -0.00204 0.00000 0.00016 0.00016 2.03621 R14 2.02817 -0.00015 0.00000 0.00014 0.00014 2.02831 R15 2.03050 -0.00028 0.00000 -0.00048 -0.00048 2.03002 R16 4.15702 0.00507 0.00000 -0.08767 -0.08767 4.06935 A1 2.07576 -0.00005 0.00000 -0.00298 -0.00278 2.07298 A2 2.10747 -0.00074 0.00000 -0.00397 -0.00439 2.10308 A3 2.01532 0.00035 0.00000 -0.00408 -0.00417 2.01115 A4 2.09589 0.00445 0.00000 -0.00018 -0.00045 2.09544 A5 2.06252 -0.00268 0.00000 -0.00350 -0.00350 2.05903 A6 2.06252 -0.00268 0.00000 -0.00350 -0.00350 2.05903 A7 1.72107 0.00356 0.00000 0.03930 0.03878 1.75985 A8 2.07576 -0.00005 0.00000 -0.00298 -0.00278 2.07298 A9 2.10747 -0.00074 0.00000 -0.00397 -0.00439 2.10308 A10 1.63867 -0.00451 0.00000 -0.02287 -0.02270 1.61596 A11 1.73544 0.00173 0.00000 0.00691 0.00705 1.74249 A12 2.01532 0.00035 0.00000 -0.00408 -0.00417 2.01115 A13 1.72107 0.00356 0.00000 0.03930 0.03878 1.75985 A14 1.73544 0.00173 0.00000 0.00691 0.00705 1.74249 A15 1.63867 -0.00451 0.00000 -0.02287 -0.02270 1.61596 A16 2.10747 -0.00074 0.00000 -0.00397 -0.00439 2.10308 A17 2.07576 -0.00005 0.00000 -0.00298 -0.00278 2.07298 A18 2.01532 0.00035 0.00000 -0.00408 -0.00417 2.01115 A19 2.09589 0.00445 0.00000 -0.00018 -0.00045 2.09544 A20 2.06252 -0.00268 0.00000 -0.00350 -0.00350 2.05903 A21 2.06252 -0.00268 0.00000 -0.00350 -0.00350 2.05903 A22 2.10747 -0.00074 0.00000 -0.00397 -0.00439 2.10308 A23 2.07576 -0.00005 0.00000 -0.00298 -0.00278 2.07298 A24 2.01532 0.00035 0.00000 -0.00408 -0.00417 2.01115 A25 1.72107 0.00356 0.00000 0.03930 0.03878 1.75985 A26 1.63867 -0.00451 0.00000 -0.02287 -0.02270 1.61596 A27 1.73544 0.00173 0.00000 0.00691 0.00705 1.74249 A28 1.72107 0.00356 0.00000 0.03930 0.03878 1.75985 A29 1.73544 0.00173 0.00000 0.00691 0.00705 1.74249 A30 1.63867 -0.00451 0.00000 -0.02287 -0.02270 1.61596 D1 0.42863 0.00474 0.00000 0.06778 0.06778 0.49641 D2 -3.09124 0.00149 0.00000 0.04611 0.04600 -3.04524 D3 3.12055 0.00374 0.00000 0.03907 0.03926 -3.12338 D4 -0.39932 0.00048 0.00000 0.01740 0.01747 -0.38185 D5 1.30496 -0.00795 0.00000 -0.07224 -0.07239 1.23257 D6 -0.42863 -0.00474 0.00000 -0.06778 -0.06778 -0.49641 D7 -3.12055 -0.00374 0.00000 -0.03907 -0.03926 3.12338 D8 -1.45836 -0.00469 0.00000 -0.05057 -0.05061 -1.50897 D9 3.09124 -0.00149 0.00000 -0.04611 -0.04600 3.04524 D10 0.39932 -0.00048 0.00000 -0.01740 -0.01747 0.38185 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.15239 0.00078 0.00000 0.00955 0.00990 2.16229 D13 -2.09522 0.00043 0.00000 0.00143 0.00172 -2.09350 D14 2.09522 -0.00043 0.00000 -0.00143 -0.00172 2.09350 D15 -2.03558 0.00035 0.00000 0.00812 0.00818 -2.02740 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.15239 -0.00078 0.00000 -0.00955 -0.00990 -2.16229 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03558 -0.00035 0.00000 -0.00812 -0.00818 2.02740 D20 -1.30496 0.00795 0.00000 0.07224 0.07239 -1.23257 D21 1.45836 0.00469 0.00000 0.05057 0.05061 1.50897 D22 3.12055 0.00374 0.00000 0.03907 0.03926 -3.12338 D23 -0.39932 0.00048 0.00000 0.01740 0.01747 -0.38185 D24 0.42863 0.00474 0.00000 0.06778 0.06778 0.49641 D25 -3.09124 0.00149 0.00000 0.04611 0.04600 -3.04524 D26 -3.12055 -0.00374 0.00000 -0.03907 -0.03926 3.12338 D27 -0.42863 -0.00474 0.00000 -0.06778 -0.06778 -0.49641 D28 0.39932 -0.00048 0.00000 -0.01740 -0.01747 0.38185 D29 3.09124 -0.00149 0.00000 -0.04611 -0.04600 3.04524 D30 -1.30496 0.00795 0.00000 0.07224 0.07239 -1.23257 D31 1.45836 0.00469 0.00000 0.05057 0.05061 1.50897 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.15239 -0.00078 0.00000 -0.00955 -0.00990 -2.16229 D34 2.09522 -0.00043 0.00000 -0.00143 -0.00172 2.09350 D35 -2.09522 0.00043 0.00000 0.00143 0.00172 -2.09350 D36 2.03558 -0.00035 0.00000 -0.00812 -0.00818 2.02740 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.15239 0.00078 0.00000 0.00955 0.00990 2.16229 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03558 0.00035 0.00000 0.00812 0.00818 -2.02740 D41 1.30496 -0.00795 0.00000 -0.07224 -0.07239 1.23257 D42 -1.45836 -0.00469 0.00000 -0.05057 -0.05061 -1.50897 Item Value Threshold Converged? Maximum Force 0.007947 0.000450 NO RMS Force 0.003074 0.000300 NO Maximum Displacement 0.167481 0.001800 NO RMS Displacement 0.037182 0.001200 NO Predicted change in Energy=-4.415619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258254 1.492561 -2.332016 2 6 0 0.463340 0.165061 -2.007128 3 6 0 0.819956 -0.185170 -0.718706 4 6 0 -1.018264 0.209135 0.331354 5 6 0 -1.818292 0.654480 -0.703774 6 6 0 -1.579967 1.886866 -1.281956 7 1 0 -0.005681 -0.584329 -2.623144 8 1 0 0.790419 2.247360 -1.783317 9 1 0 -0.035124 1.770992 -3.326225 10 1 0 1.368231 0.521513 -0.123738 11 1 0 0.964706 -1.215368 -0.454535 12 1 0 -1.186599 -0.753904 0.774371 13 1 0 -0.552798 0.933582 0.973625 14 1 0 -2.350881 -0.081274 -1.283478 15 1 0 -2.186429 2.232455 -2.097319 16 1 0 -1.130610 2.659429 -0.685953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381980 0.000000 3 C 2.394381 1.381980 0.000000 4 C 3.220282 2.768680 2.153406 0.000000 5 C 2.768680 2.672846 2.768680 1.381980 0.000000 6 C 2.153406 2.768680 3.220282 2.394381 1.381980 7 H 2.113738 1.077517 2.113738 3.222417 2.916194 8 H 1.074241 2.119680 2.655461 3.449279 3.241613 9 H 1.073334 2.137170 3.369998 4.096808 3.362072 10 H 2.655461 2.119680 1.074241 2.449499 3.241613 11 H 3.369998 2.137170 1.073334 2.564956 3.362072 12 H 4.096808 3.362072 2.564956 1.073334 2.137170 13 H 3.449279 3.241613 2.449499 1.074241 2.119680 14 H 3.222417 2.916194 3.222417 2.113738 1.077517 15 H 2.564956 3.362072 4.096808 3.369998 2.137170 16 H 2.449499 3.241613 3.449279 2.655461 2.119680 6 7 8 9 10 6 C 0.000000 7 H 3.222417 0.000000 8 H 2.449499 3.059011 0.000000 9 H 2.564956 2.458195 1.813564 0.000000 10 H 3.449279 3.059011 2.463050 3.713021 0.000000 11 H 4.096808 2.458195 3.713021 4.261995 1.813564 12 H 3.369998 3.600893 4.411117 4.951351 2.993400 13 H 2.655461 3.942099 3.336312 4.411117 2.250414 14 H 2.113738 2.747314 3.942099 3.600893 3.942099 15 H 1.073334 3.600893 2.993400 2.520173 4.411117 16 H 1.074241 3.942099 2.250414 2.993400 3.336312 11 12 13 14 15 11 H 0.000000 12 H 2.520173 0.000000 13 H 2.993400 1.813564 0.000000 14 H 3.600893 2.458195 3.059011 0.000000 15 H 4.951351 4.261995 3.713021 2.458195 0.000000 16 H 4.411117 3.713021 2.463050 3.059011 1.813564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.197190 1.076703 -0.191392 2 6 0 0.000000 1.336423 0.448255 3 6 0 -1.197190 1.076703 -0.191392 4 6 0 -1.197190 -1.076703 -0.191392 5 6 0 0.000000 -1.336423 0.448255 6 6 0 1.197190 -1.076703 -0.191392 7 1 0 0.000000 1.373657 1.525128 8 1 0 1.231525 1.125207 -1.263988 9 1 0 2.130998 1.260087 0.305015 10 1 0 -1.231525 1.125207 -1.263988 11 1 0 -2.130998 1.260087 0.305015 12 1 0 -2.130998 -1.260087 0.305015 13 1 0 -1.231525 -1.125207 -1.263988 14 1 0 0.000000 -1.373657 1.525128 15 1 0 2.130998 -1.260087 0.305015 16 1 0 1.231525 -1.125207 -1.263988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5408981 3.8316393 2.4410151 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8954019104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.599405290 A.U. after 10 cycles Convg = 0.5606D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004024799 -0.003926094 -0.001034867 2 6 0.010064118 0.005511745 0.002227832 3 6 -0.004545371 -0.002371215 -0.002530043 4 6 -0.000768593 -0.003181349 -0.004687478 5 6 -0.001025400 0.007890491 0.008562578 6 6 -0.000248021 -0.004736228 -0.003192303 7 1 0.005101258 0.000347868 -0.001414336 8 1 0.001306667 -0.000092579 -0.001298130 9 1 -0.000465319 -0.000335351 0.000010125 10 1 0.001542790 -0.000797848 -0.000619942 11 1 -0.000527552 -0.000149469 -0.000168619 12 1 0.000054189 -0.000274255 -0.000500931 13 1 -0.001471171 -0.000151341 0.001101745 14 1 -0.003401924 0.002171834 0.003442999 15 1 0.000116422 -0.000460137 -0.000322187 16 1 -0.001707294 0.000553928 0.000423557 ------------------------------------------------------------------- Cartesian Forces: Max 0.010064118 RMS 0.003146439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004950479 RMS 0.002024362 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- 0.00614 0.01510 0.01751 0.02097 0.03076 Eigenvalues --- 0.04138 0.04236 0.05297 0.05601 0.06091 Eigenvalues --- 0.06358 0.06442 0.06734 0.06921 0.07271 Eigenvalues --- 0.07925 0.08046 0.08114 0.08173 0.08610 Eigenvalues --- 0.09464 0.09911 0.14751 0.14770 0.15331 Eigenvalues --- 0.16021 0.18782 0.33524 0.36031 0.36032 Eigenvalues --- 0.36032 0.36032 0.36062 0.36062 0.36062 Eigenvalues --- 0.36069 0.36369 0.39241 0.40404 0.41285 Eigenvalues --- 0.43309 0.535611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D16 D37 D19 D36 D15 1 0.21940 0.21940 0.21635 0.21635 0.21635 D40 D18 D39 D14 D34 1 0.21635 0.21330 0.21330 0.20995 0.20995 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06527 -0.00347 0.00000 0.00614 2 R2 0.00346 0.00000 0.00000 0.01510 3 R3 0.00417 0.00000 0.00789 0.01751 4 R4 -0.06527 0.00347 0.00000 0.02097 5 R5 0.00000 0.00000 -0.00537 0.03076 6 R6 0.57664 0.00000 0.00000 0.04138 7 R7 -0.00346 0.00000 0.00000 0.04236 8 R8 -0.00417 0.00000 0.00000 0.05297 9 R9 -0.06527 -0.00347 0.00000 0.05601 10 R10 -0.00417 0.00000 0.00000 0.06091 11 R11 -0.00346 0.00000 -0.00063 0.06358 12 R12 0.06527 0.00347 0.00000 0.06442 13 R13 0.00000 0.00000 0.00000 0.06734 14 R14 0.00417 0.00000 0.00000 0.06921 15 R15 0.00346 0.00000 0.00304 0.07271 16 R16 -0.57664 0.00000 0.00000 0.07925 17 A1 -0.01838 -0.01095 0.00000 0.08046 18 A2 -0.04054 0.01293 0.00000 0.08114 19 A3 -0.01705 0.00135 0.00164 0.08173 20 A4 0.00000 0.00000 0.00000 0.08610 21 A5 -0.01107 -0.00512 0.00000 0.09464 22 A6 0.01107 0.00512 0.00191 0.09911 23 A7 -0.10762 0.01088 0.00000 0.14751 24 A8 0.01838 0.01095 0.00000 0.14770 25 A9 0.04054 -0.01293 0.00000 0.15331 26 A10 -0.01132 -0.01461 -0.00399 0.16021 27 A11 -0.04326 0.01094 0.00000 0.18782 28 A12 0.01705 -0.00135 0.00515 0.33524 29 A13 -0.10762 -0.01088 -0.00013 0.36031 30 A14 -0.04326 -0.01094 0.00000 0.36032 31 A15 -0.01132 0.01461 0.00000 0.36032 32 A16 0.04054 0.01293 0.00000 0.36032 33 A17 0.01838 -0.01095 0.00000 0.36062 34 A18 0.01705 0.00135 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01107 -0.00512 -0.00004 0.36069 37 A21 -0.01107 0.00512 0.00000 0.36369 38 A22 -0.04054 -0.01293 0.00000 0.39241 39 A23 -0.01838 0.01095 -0.00429 0.40404 40 A24 -0.01705 -0.00135 0.00000 0.41285 41 A25 0.10762 -0.01088 0.00000 0.43309 42 A26 0.01132 0.01461 -0.01388 0.53561 43 A27 0.04326 -0.01094 0.000001000.00000 44 A28 0.10762 0.01088 0.000001000.00000 45 A29 0.04326 0.01094 0.000001000.00000 46 A30 0.01132 -0.01461 0.000001000.00000 47 D1 0.01272 -0.09046 0.000001000.00000 48 D2 0.01520 -0.08931 0.000001000.00000 49 D3 -0.16912 -0.08243 0.000001000.00000 50 D4 -0.16663 -0.08129 0.000001000.00000 51 D5 -0.05854 -0.09817 0.000001000.00000 52 D6 0.01272 -0.09046 0.000001000.00000 53 D7 -0.16912 -0.08243 0.000001000.00000 54 D8 -0.05606 -0.09702 0.000001000.00000 55 D9 0.01520 -0.08931 0.000001000.00000 56 D10 -0.16663 -0.08129 0.000001000.00000 57 D11 0.00000 0.20050 0.000001000.00000 58 D12 -0.00784 0.20690 0.000001000.00000 59 D13 0.00132 0.20995 0.000001000.00000 60 D14 -0.00132 0.20995 0.000001000.00000 61 D15 -0.00916 0.21635 0.000001000.00000 62 D16 0.00000 0.21940 0.000001000.00000 63 D17 0.00784 0.20690 0.000001000.00000 64 D18 0.00000 0.21330 0.000001000.00000 65 D19 0.00916 0.21635 0.000001000.00000 66 D20 0.05854 -0.09817 0.000001000.00000 67 D21 0.05606 -0.09702 0.000001000.00000 68 D22 0.16912 -0.08243 0.000001000.00000 69 D23 0.16663 -0.08129 0.000001000.00000 70 D24 -0.01272 -0.09046 0.000001000.00000 71 D25 -0.01520 -0.08931 0.000001000.00000 72 D26 0.16912 -0.08243 0.000001000.00000 73 D27 -0.01272 -0.09046 0.000001000.00000 74 D28 0.16663 -0.08129 0.000001000.00000 75 D29 -0.01520 -0.08931 0.000001000.00000 76 D30 -0.05854 -0.09817 0.000001000.00000 77 D31 -0.05606 -0.09702 0.000001000.00000 78 D32 0.00000 0.20050 0.000001000.00000 79 D33 -0.00784 0.20690 0.000001000.00000 80 D34 0.00132 0.20995 0.000001000.00000 81 D35 -0.00132 0.20995 0.000001000.00000 82 D36 -0.00916 0.21635 0.000001000.00000 83 D37 0.00000 0.21940 0.000001000.00000 84 D38 0.00784 0.20690 0.000001000.00000 85 D39 0.00000 0.21330 0.000001000.00000 86 D40 0.00916 0.21635 0.000001000.00000 87 D41 0.05854 -0.09817 0.000001000.00000 88 D42 0.05606 -0.09702 0.000001000.00000 RFO step: Lambda0=6.140024236D-03 Lambda=-4.42552619D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.03219153 RMS(Int)= 0.00081581 Iteration 2 RMS(Cart)= 0.00118509 RMS(Int)= 0.00020737 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00020737 ClnCor: largest displacement from symmetrization is 1.54D-04 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61156 -0.00223 0.00000 0.00207 0.00208 2.61364 R2 2.03002 -0.00008 0.00000 -0.00003 -0.00003 2.02999 R3 2.02831 0.00003 0.00000 0.00059 0.00059 2.02890 R4 2.61156 -0.00223 0.00000 0.00207 0.00208 2.61364 R5 2.03621 -0.00165 0.00000 0.00007 0.00007 2.03628 R6 4.06935 0.00495 0.00000 -0.06803 -0.06804 4.00131 R7 2.03002 -0.00008 0.00000 -0.00003 -0.00003 2.02999 R8 2.02831 0.00003 0.00000 0.00059 0.00059 2.02890 R9 2.61156 -0.00223 0.00000 0.00207 0.00208 2.61364 R10 2.02831 0.00003 0.00000 0.00059 0.00059 2.02890 R11 2.03002 -0.00008 0.00000 -0.00003 -0.00003 2.02999 R12 2.61156 -0.00223 0.00000 0.00207 0.00208 2.61364 R13 2.03621 -0.00165 0.00000 0.00007 0.00007 2.03628 R14 2.02831 0.00003 0.00000 0.00059 0.00059 2.02890 R15 2.03002 -0.00008 0.00000 -0.00003 -0.00003 2.02999 R16 4.06935 0.00495 0.00000 -0.06803 -0.06804 4.00131 A1 2.07298 -0.00009 0.00000 -0.00397 -0.00413 2.06885 A2 2.10308 -0.00062 0.00000 -0.00720 -0.00765 2.09543 A3 2.01115 0.00009 0.00000 -0.00690 -0.00708 2.00407 A4 2.09544 0.00362 0.00000 0.00169 0.00139 2.09683 A5 2.05903 -0.00204 0.00000 -0.00252 -0.00242 2.05661 A6 2.05903 -0.00204 0.00000 -0.00252 -0.00242 2.05661 A7 1.75985 0.00174 0.00000 0.03329 0.03275 1.79260 A8 2.07298 -0.00009 0.00000 -0.00397 -0.00413 2.06885 A9 2.10308 -0.00062 0.00000 -0.00721 -0.00765 2.09543 A10 1.61596 -0.00203 0.00000 -0.00560 -0.00544 1.61052 A11 1.74249 0.00153 0.00000 0.01003 0.01030 1.75280 A12 2.01115 0.00009 0.00000 -0.00690 -0.00708 2.00407 A13 1.75985 0.00174 0.00000 0.03329 0.03275 1.79260 A14 1.74249 0.00153 0.00000 0.01003 0.01030 1.75280 A15 1.61596 -0.00203 0.00000 -0.00560 -0.00544 1.61052 A16 2.10308 -0.00062 0.00000 -0.00720 -0.00765 2.09543 A17 2.07298 -0.00009 0.00000 -0.00397 -0.00413 2.06885 A18 2.01115 0.00009 0.00000 -0.00690 -0.00708 2.00407 A19 2.09544 0.00362 0.00000 0.00169 0.00139 2.09683 A20 2.05903 -0.00204 0.00000 -0.00252 -0.00242 2.05661 A21 2.05903 -0.00204 0.00000 -0.00252 -0.00242 2.05661 A22 2.10308 -0.00062 0.00000 -0.00721 -0.00765 2.09543 A23 2.07298 -0.00009 0.00000 -0.00397 -0.00413 2.06885 A24 2.01115 0.00009 0.00000 -0.00690 -0.00708 2.00407 A25 1.75985 0.00174 0.00000 0.03329 0.03275 1.79260 A26 1.61596 -0.00203 0.00000 -0.00560 -0.00544 1.61052 A27 1.74249 0.00153 0.00000 0.01003 0.01030 1.75280 A28 1.75985 0.00174 0.00000 0.03329 0.03275 1.79260 A29 1.74249 0.00153 0.00000 0.01003 0.01030 1.75280 A30 1.61596 -0.00203 0.00000 -0.00560 -0.00544 1.61052 D1 0.49641 0.00340 0.00000 0.07593 0.07587 0.57228 D2 -3.04524 0.00167 0.00000 0.06616 0.06598 -2.97927 D3 -3.12338 0.00197 0.00000 0.03189 0.03216 -3.09122 D4 -0.38185 0.00024 0.00000 0.02212 0.02226 -0.35958 D5 1.23257 -0.00479 0.00000 -0.06414 -0.06426 1.16831 D6 -0.49641 -0.00340 0.00000 -0.07597 -0.07587 -0.57228 D7 3.12338 -0.00197 0.00000 -0.03192 -0.03216 3.09122 D8 -1.50897 -0.00306 0.00000 -0.05437 -0.05437 -1.56333 D9 3.04524 -0.00167 0.00000 -0.06619 -0.06598 2.97927 D10 0.38185 -0.00024 0.00000 -0.02215 -0.02226 0.35958 D11 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 D12 2.16229 0.00045 0.00000 0.00703 0.00725 2.16954 D13 -2.09350 0.00031 0.00000 0.00011 0.00018 -2.09332 D14 2.09350 -0.00031 0.00000 -0.00003 -0.00018 2.09332 D15 -2.02740 0.00014 0.00000 0.00696 0.00707 -2.02033 D16 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 D17 -2.16229 -0.00045 0.00000 -0.00695 -0.00725 -2.16954 D18 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 D19 2.02740 -0.00014 0.00000 -0.00688 -0.00707 2.02033 D20 -1.23257 0.00479 0.00000 0.06410 0.06426 -1.16831 D21 1.50897 0.00306 0.00000 0.05433 0.05437 1.56333 D22 -3.12338 0.00197 0.00000 0.03189 0.03216 -3.09122 D23 -0.38185 0.00024 0.00000 0.02212 0.02226 -0.35958 D24 0.49641 0.00340 0.00000 0.07593 0.07587 0.57228 D25 -3.04524 0.00167 0.00000 0.06616 0.06598 -2.97927 D26 3.12338 -0.00197 0.00000 -0.03192 -0.03216 3.09122 D27 -0.49641 -0.00340 0.00000 -0.07597 -0.07587 -0.57228 D28 0.38185 -0.00024 0.00000 -0.02215 -0.02226 0.35958 D29 3.04524 -0.00167 0.00000 -0.06619 -0.06598 2.97927 D30 -1.23257 0.00479 0.00000 0.06410 0.06426 -1.16831 D31 1.50897 0.00306 0.00000 0.05433 0.05437 1.56333 D32 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 D33 -2.16229 -0.00045 0.00000 -0.00695 -0.00725 -2.16954 D34 2.09350 -0.00031 0.00000 -0.00003 -0.00018 2.09332 D35 -2.09350 0.00031 0.00000 0.00011 0.00018 -2.09332 D36 2.02740 -0.00014 0.00000 -0.00688 -0.00707 2.02033 D37 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 D38 2.16229 0.00045 0.00000 0.00703 0.00725 2.16954 D39 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 D40 -2.02740 0.00014 0.00000 0.00696 0.00707 -2.02033 D41 1.23257 -0.00479 0.00000 -0.06414 -0.06426 1.16831 D42 -1.50897 -0.00306 0.00000 -0.05437 -0.05437 -1.56333 Item Value Threshold Converged? Maximum Force 0.004950 0.000450 NO RMS Force 0.002024 0.000300 NO Maximum Displacement 0.168057 0.001800 NO RMS Displacement 0.032127 0.001200 NO Predicted change in Energy=-2.280596D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240603 1.493975 -2.326526 2 6 0 0.493479 0.171291 -2.011143 3 6 0 0.802978 -0.185764 -0.711286 4 6 0 -1.004507 0.201949 0.321216 5 6 0 -1.833473 0.670431 -0.681901 6 6 0 -1.566881 1.881687 -1.294024 7 1 0 0.083251 -0.587296 -2.657193 8 1 0 0.764211 2.259817 -1.784973 9 1 0 -0.044789 1.763476 -3.325843 10 1 0 1.349527 0.511558 -0.103843 11 1 0 0.953514 -1.218320 -0.458541 12 1 0 -1.185738 -0.759442 0.763480 13 1 0 -0.530793 0.914894 0.970266 14 1 0 -2.420830 -0.050161 -1.226768 15 1 0 -2.184041 2.222354 -2.103823 16 1 0 -1.116109 2.663154 -0.710865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383078 0.000000 3 C 2.397245 1.383078 0.000000 4 C 3.198463 2.772148 2.117399 0.000000 5 C 2.772148 2.725936 2.772148 1.383078 0.000000 6 C 2.117399 2.772148 3.198463 2.397245 1.383078 7 H 2.113241 1.077553 2.113241 3.267575 3.026134 8 H 1.074225 2.118111 2.671175 3.434999 3.238962 9 H 1.073646 2.133828 3.369592 4.081724 3.374102 10 H 2.671175 2.118111 1.074225 2.412054 3.238962 11 H 3.369592 2.133828 1.073646 2.541462 3.374102 12 H 4.081724 3.374102 2.541462 1.073646 2.133828 13 H 3.434999 3.238962 2.412054 1.074225 2.118111 14 H 3.267575 3.026134 3.267575 2.113241 1.077553 15 H 2.541462 3.374102 4.081724 3.369592 2.133828 16 H 2.412054 3.238962 3.434999 2.671175 2.118111 6 7 8 9 10 6 C 0.000000 7 H 3.267575 0.000000 8 H 2.412054 3.054591 0.000000 9 H 2.541462 2.447370 1.809728 0.000000 10 H 3.434999 3.054591 2.495036 3.727291 0.000000 11 H 4.081724 2.447370 3.727291 4.255484 1.809728 12 H 3.369592 3.652529 4.406001 4.938567 2.965680 13 H 2.671175 3.973925 3.328243 4.406001 2.202724 14 H 2.113241 2.933437 3.973925 3.652529 3.973925 15 H 1.073646 3.652529 2.965680 2.506053 4.406001 16 H 1.074225 3.973925 2.202724 2.965680 3.328243 11 12 13 14 15 11 H 0.000000 12 H 2.506053 0.000000 13 H 2.965680 1.809728 0.000000 14 H 3.652529 2.447370 3.054591 0.000000 15 H 4.938567 4.255484 3.727291 2.447370 0.000000 16 H 4.406001 3.727291 2.495036 3.054591 1.809728 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198623 1.058700 0.185524 2 6 0 0.000000 1.362968 -0.433855 3 6 0 1.198623 1.058700 0.185524 4 6 0 1.198623 -1.058700 0.185524 5 6 0 0.000000 -1.362968 -0.433855 6 6 0 -1.198623 -1.058700 0.185524 7 1 0 0.000000 1.466719 -1.506402 8 1 0 -1.247518 1.101362 1.257787 9 1 0 -2.127742 1.253027 -0.316163 10 1 0 1.247518 1.101362 1.257787 11 1 0 2.127742 1.253027 -0.316163 12 1 0 2.127742 -1.253027 -0.316163 13 1 0 1.247518 -1.101362 1.257787 14 1 0 0.000000 -1.466719 -1.506402 15 1 0 -2.127742 -1.253027 -0.316163 16 1 0 -1.247518 -1.101362 1.257787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528156 3.8444150 2.4364217 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0303055651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.601764112 A.U. after 12 cycles Convg = 0.2648D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565596 -0.002470163 -0.002162808 2 6 0.003670594 0.003368420 0.002224941 3 6 -0.000631689 -0.002272751 -0.002352639 4 6 -0.002380169 -0.001897696 -0.001353842 5 6 0.001226440 0.003892700 0.003621133 6 6 -0.002314076 -0.002095107 -0.001164011 7 1 0.003002044 0.000615044 -0.000405612 8 1 0.000840755 0.000080410 -0.000746841 9 1 0.000007011 -0.000240781 -0.000237661 10 1 0.001010751 -0.000427345 -0.000258583 11 1 0.000002213 -0.000226452 -0.000251440 12 1 -0.000281131 -0.000165673 -0.000089583 13 1 -0.000811166 -0.000036536 0.000782164 14 1 -0.001518485 0.001584715 0.002176683 15 1 -0.000276334 -0.000180002 -0.000075804 16 1 -0.000981162 0.000471218 0.000293906 ------------------------------------------------------------------- Cartesian Forces: Max 0.003892700 RMS 0.001636751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004296972 RMS 0.001230276 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- 0.00608 0.01449 0.01720 0.02099 0.03157 Eigenvalues --- 0.04156 0.04211 0.05336 0.05557 0.06130 Eigenvalues --- 0.06218 0.06483 0.06645 0.06910 0.07266 Eigenvalues --- 0.07919 0.08149 0.08216 0.08320 0.08609 Eigenvalues --- 0.09737 0.10113 0.14704 0.14734 0.15791 Eigenvalues --- 0.16046 0.19043 0.33375 0.36031 0.36032 Eigenvalues --- 0.36032 0.36032 0.36062 0.36062 0.36062 Eigenvalues --- 0.36069 0.36369 0.39277 0.40321 0.41360 Eigenvalues --- 0.43205 0.532271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D16 D37 D19 D36 D15 1 0.21883 0.21883 0.21568 0.21568 0.21568 D40 D18 D39 D14 D34 1 0.21568 0.21253 0.21253 0.21049 0.21049 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06493 -0.00330 0.00000 0.00608 2 R2 0.00346 0.00000 0.00000 0.01449 3 R3 0.00417 0.00000 0.00366 0.01720 4 R4 -0.06493 0.00330 0.00000 0.02099 5 R5 0.00000 0.00000 0.00202 0.03157 6 R6 0.57794 0.00000 0.00000 0.04156 7 R7 -0.00346 0.00000 0.00000 0.04211 8 R8 -0.00417 0.00000 0.00000 0.05336 9 R9 -0.06493 -0.00330 0.00000 0.05557 10 R10 -0.00417 0.00000 -0.00056 0.06130 11 R11 -0.00346 0.00000 0.00000 0.06218 12 R12 0.06493 0.00330 0.00000 0.06483 13 R13 0.00000 0.00000 0.00000 0.06645 14 R14 0.00417 0.00000 0.00000 0.06910 15 R15 0.00346 0.00000 0.00049 0.07266 16 R16 -0.57794 0.00000 0.00000 0.07919 17 A1 -0.02055 -0.01020 0.00000 0.08149 18 A2 -0.04434 0.01208 0.00000 0.08216 19 A3 -0.01841 0.00133 0.00045 0.08320 20 A4 0.00000 0.00000 0.00000 0.08609 21 A5 -0.01037 -0.00524 0.00000 0.09737 22 A6 0.01037 0.00524 0.00107 0.10113 23 A7 -0.10774 0.01006 0.00000 0.14704 24 A8 0.02055 0.01020 0.00000 0.14734 25 A9 0.04434 -0.01208 0.00000 0.15791 26 A10 -0.01088 -0.01427 -0.00127 0.16046 27 A11 -0.04449 0.01058 0.00000 0.19043 28 A12 0.01841 -0.00133 0.00417 0.33375 29 A13 -0.10774 -0.01006 0.00018 0.36031 30 A14 -0.04449 -0.01058 0.00000 0.36032 31 A15 -0.01088 0.01427 0.00000 0.36032 32 A16 0.04434 0.01208 0.00000 0.36032 33 A17 0.02055 -0.01020 0.00000 0.36062 34 A18 0.01841 0.00133 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01037 -0.00524 0.00024 0.36069 37 A21 -0.01037 0.00524 0.00000 0.36369 38 A22 -0.04434 -0.01208 0.00000 0.39277 39 A23 -0.02055 0.01020 -0.00431 0.40321 40 A24 -0.01841 -0.00133 0.00000 0.41360 41 A25 0.10774 -0.01006 0.00000 0.43205 42 A26 0.01088 0.01427 -0.00872 0.53227 43 A27 0.04449 -0.01058 0.000001000.00000 44 A28 0.10774 0.01006 0.000001000.00000 45 A29 0.04449 0.01058 0.000001000.00000 46 A30 0.01088 -0.01427 0.000001000.00000 47 D1 0.01278 -0.09011 0.000001000.00000 48 D2 0.01516 -0.08891 0.000001000.00000 49 D3 -0.16756 -0.08307 0.000001000.00000 50 D4 -0.16518 -0.08187 0.000001000.00000 51 D5 -0.05707 -0.09777 0.000001000.00000 52 D6 0.01278 -0.09011 0.000001000.00000 53 D7 -0.16756 -0.08307 0.000001000.00000 54 D8 -0.05469 -0.09656 0.000001000.00000 55 D9 0.01516 -0.08891 0.000001000.00000 56 D10 -0.16518 -0.08187 0.000001000.00000 57 D11 0.00000 0.20216 0.000001000.00000 58 D12 -0.00989 0.20735 0.000001000.00000 59 D13 0.00064 0.21049 0.000001000.00000 60 D14 -0.00064 0.21049 0.000001000.00000 61 D15 -0.01053 0.21568 0.000001000.00000 62 D16 0.00000 0.21883 0.000001000.00000 63 D17 0.00989 0.20735 0.000001000.00000 64 D18 0.00000 0.21253 0.000001000.00000 65 D19 0.01053 0.21568 0.000001000.00000 66 D20 0.05707 -0.09777 0.000001000.00000 67 D21 0.05469 -0.09656 0.000001000.00000 68 D22 0.16756 -0.08307 0.000001000.00000 69 D23 0.16518 -0.08187 0.000001000.00000 70 D24 -0.01278 -0.09011 0.000001000.00000 71 D25 -0.01516 -0.08891 0.000001000.00000 72 D26 0.16756 -0.08307 0.000001000.00000 73 D27 -0.01278 -0.09011 0.000001000.00000 74 D28 0.16518 -0.08187 0.000001000.00000 75 D29 -0.01516 -0.08891 0.000001000.00000 76 D30 -0.05707 -0.09777 0.000001000.00000 77 D31 -0.05469 -0.09656 0.000001000.00000 78 D32 0.00000 0.20216 0.000001000.00000 79 D33 -0.00989 0.20735 0.000001000.00000 80 D34 0.00064 0.21049 0.000001000.00000 81 D35 -0.00064 0.21049 0.000001000.00000 82 D36 -0.01053 0.21568 0.000001000.00000 83 D37 0.00000 0.21883 0.000001000.00000 84 D38 0.00989 0.20735 0.000001000.00000 85 D39 0.00000 0.21253 0.000001000.00000 86 D40 0.01053 0.21568 0.000001000.00000 87 D41 0.05707 -0.09777 0.000001000.00000 88 D42 0.05469 -0.09656 0.000001000.00000 RFO step: Lambda0=6.080674820D-03 Lambda=-1.12919112D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02196973 RMS(Int)= 0.00038179 Iteration 2 RMS(Cart)= 0.00047631 RMS(Int)= 0.00011214 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011214 ClnCor: largest displacement from symmetrization is 1.81D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61364 -0.00090 0.00000 0.00246 0.00236 2.61600 R2 2.02999 0.00009 0.00000 0.00061 0.00061 2.03060 R3 2.02890 0.00016 0.00000 0.00100 0.00100 2.02990 R4 2.61364 -0.00090 0.00000 0.00245 0.00236 2.61600 R5 2.03628 -0.00133 0.00000 -0.00077 -0.00077 2.03551 R6 4.00131 0.00430 0.00000 -0.03181 -0.03170 3.96961 R7 2.02999 0.00009 0.00000 0.00061 0.00061 2.03060 R8 2.02890 0.00016 0.00000 0.00100 0.00100 2.02990 R9 2.61364 -0.00090 0.00000 0.00246 0.00236 2.61600 R10 2.02890 0.00016 0.00000 0.00100 0.00100 2.02990 R11 2.02999 0.00009 0.00000 0.00061 0.00061 2.03060 R12 2.61364 -0.00090 0.00000 0.00245 0.00236 2.61600 R13 2.03628 -0.00133 0.00000 -0.00077 -0.00077 2.03551 R14 2.02890 0.00016 0.00000 0.00100 0.00100 2.02990 R15 2.02999 0.00009 0.00000 0.00061 0.00061 2.03060 R16 4.00131 0.00430 0.00000 -0.03181 -0.03170 3.96961 A1 2.06885 0.00001 0.00000 -0.00176 -0.00187 2.06699 A2 2.09543 -0.00038 0.00000 -0.00669 -0.00686 2.08857 A3 2.00407 -0.00002 0.00000 -0.00603 -0.00615 1.99791 A4 2.09683 0.00325 0.00000 0.00827 0.00838 2.10522 A5 2.05661 -0.00166 0.00000 -0.00314 -0.00324 2.05337 A6 2.05661 -0.00166 0.00000 -0.00316 -0.00324 2.05337 A7 1.79260 0.00033 0.00000 0.01729 0.01698 1.80959 A8 2.06885 0.00001 0.00000 -0.00180 -0.00187 2.06699 A9 2.09543 -0.00038 0.00000 -0.00664 -0.00686 2.08857 A10 1.61052 -0.00072 0.00000 0.00314 0.00335 1.61387 A11 1.75280 0.00116 0.00000 0.00782 0.00792 1.76072 A12 2.00407 -0.00002 0.00000 -0.00602 -0.00615 1.99791 A13 1.79260 0.00033 0.00000 0.01733 0.01698 1.80959 A14 1.75280 0.00116 0.00000 0.00787 0.00792 1.76072 A15 1.61052 -0.00072 0.00000 0.00308 0.00335 1.61387 A16 2.09543 -0.00038 0.00000 -0.00669 -0.00686 2.08857 A17 2.06885 0.00001 0.00000 -0.00176 -0.00187 2.06699 A18 2.00407 -0.00002 0.00000 -0.00603 -0.00615 1.99791 A19 2.09683 0.00325 0.00000 0.00827 0.00838 2.10522 A20 2.05661 -0.00166 0.00000 -0.00314 -0.00324 2.05337 A21 2.05661 -0.00166 0.00000 -0.00316 -0.00324 2.05337 A22 2.09543 -0.00038 0.00000 -0.00664 -0.00686 2.08857 A23 2.06885 0.00001 0.00000 -0.00180 -0.00187 2.06699 A24 2.00407 -0.00002 0.00000 -0.00602 -0.00615 1.99791 A25 1.79260 0.00033 0.00000 0.01733 0.01698 1.80959 A26 1.61052 -0.00072 0.00000 0.00308 0.00335 1.61387 A27 1.75280 0.00116 0.00000 0.00787 0.00792 1.76072 A28 1.79260 0.00033 0.00000 0.01729 0.01698 1.80959 A29 1.75280 0.00116 0.00000 0.00782 0.00792 1.76072 A30 1.61052 -0.00072 0.00000 0.00314 0.00335 1.61387 D1 0.57228 0.00161 0.00000 0.05194 0.05205 0.62433 D2 -2.97927 0.00102 0.00000 0.05638 0.05632 -2.92294 D3 -3.09122 0.00077 0.00000 0.01978 0.02006 -3.07116 D4 -0.35958 0.00018 0.00000 0.02422 0.02434 -0.33525 D5 1.16831 -0.00226 0.00000 -0.03820 -0.03864 1.12967 D6 -0.57228 -0.00161 0.00000 -0.05154 -0.05205 -0.62433 D7 3.09122 -0.00077 0.00000 -0.01940 -0.02006 3.07116 D8 -1.56333 -0.00167 0.00000 -0.04265 -0.04291 -1.60624 D9 2.97927 -0.00102 0.00000 -0.05599 -0.05632 2.92294 D10 0.35958 -0.00018 0.00000 -0.02385 -0.02434 0.33525 D11 0.00000 0.00000 0.00000 -0.00045 0.00000 0.00000 D12 2.16954 0.00017 0.00000 0.00191 0.00232 2.17186 D13 -2.09332 0.00014 0.00000 -0.00254 -0.00215 -2.09547 D14 2.09332 -0.00014 0.00000 0.00160 0.00215 2.09547 D15 -2.02033 0.00003 0.00000 0.00396 0.00447 -2.01585 D16 0.00000 0.00000 0.00000 -0.00049 0.00000 0.00000 D17 -2.16954 -0.00017 0.00000 -0.00283 -0.00232 -2.17186 D18 0.00000 0.00000 0.00000 -0.00047 0.00000 0.00000 D19 2.02033 -0.00003 0.00000 -0.00492 -0.00447 2.01585 D20 -1.16831 0.00226 0.00000 0.03863 0.03864 -1.12967 D21 1.56333 0.00167 0.00000 0.04308 0.04291 1.60624 D22 -3.09122 0.00077 0.00000 0.01978 0.02006 -3.07116 D23 -0.35958 0.00018 0.00000 0.02422 0.02434 -0.33525 D24 0.57228 0.00161 0.00000 0.05194 0.05205 0.62433 D25 -2.97927 0.00102 0.00000 0.05638 0.05632 -2.92294 D26 3.09122 -0.00077 0.00000 -0.01940 -0.02006 3.07116 D27 -0.57228 -0.00161 0.00000 -0.05154 -0.05205 -0.62433 D28 0.35958 -0.00018 0.00000 -0.02385 -0.02434 0.33525 D29 2.97927 -0.00102 0.00000 -0.05599 -0.05632 2.92294 D30 -1.16831 0.00226 0.00000 0.03863 0.03864 -1.12967 D31 1.56333 0.00167 0.00000 0.04308 0.04291 1.60624 D32 0.00000 0.00000 0.00000 -0.00045 0.00000 0.00000 D33 -2.16954 -0.00017 0.00000 -0.00283 -0.00232 -2.17186 D34 2.09332 -0.00014 0.00000 0.00160 0.00215 2.09547 D35 -2.09332 0.00014 0.00000 -0.00254 -0.00215 -2.09547 D36 2.02033 -0.00003 0.00000 -0.00492 -0.00447 2.01585 D37 0.00000 0.00000 0.00000 -0.00049 0.00000 0.00000 D38 2.16954 0.00017 0.00000 0.00191 0.00232 2.17186 D39 0.00000 0.00000 0.00000 -0.00047 0.00000 0.00000 D40 -2.02033 0.00003 0.00000 0.00396 0.00447 -2.01585 D41 1.16831 -0.00226 0.00000 -0.03820 -0.03864 1.12967 D42 -1.56333 -0.00167 0.00000 -0.04265 -0.04291 -1.60624 Item Value Threshold Converged? Maximum Force 0.004297 0.000450 NO RMS Force 0.001230 0.000300 NO Maximum Displacement 0.117923 0.001800 NO RMS Displacement 0.022077 0.001200 NO Predicted change in Energy=-5.901814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231205 1.496350 -2.326670 2 6 0 0.512663 0.178329 -2.010503 3 6 0 0.795441 -0.188946 -0.706085 4 6 0 -0.997725 0.195695 0.318238 5 6 0 -1.839513 0.682880 -0.666852 6 6 0 -1.561960 1.880991 -1.302347 7 1 0 0.145654 -0.584754 -2.676276 8 1 0 0.753886 2.272120 -1.797863 9 1 0 -0.049706 1.753854 -3.330979 10 1 0 1.348457 0.496214 -0.090148 11 1 0 0.947598 -1.224960 -0.466545 12 1 0 -1.191771 -0.766057 0.755543 13 1 0 -0.523699 0.897799 0.979297 14 1 0 -2.464464 -0.024873 -1.185279 15 1 0 -2.189075 2.212757 -2.108891 16 1 0 -1.118271 2.673705 -0.728418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384327 0.000000 3 C 2.405178 1.384327 0.000000 4 C 3.193354 2.775717 2.100626 0.000000 5 C 2.775717 2.755485 2.775717 1.384327 0.000000 6 C 2.100626 2.775717 3.193354 2.405178 1.384327 7 H 2.111998 1.077146 2.111998 3.299019 3.096056 8 H 1.074547 2.118340 2.692685 3.443481 3.245086 9 H 1.074177 2.131243 3.373250 4.079630 3.383484 10 H 2.692685 2.118340 1.074547 2.400346 3.245086 11 H 3.373250 2.131243 1.074177 2.533461 3.383484 12 H 4.079630 3.383484 2.533461 1.074177 2.131243 13 H 3.443481 3.245086 2.400346 1.074547 2.118340 14 H 3.299019 3.096056 3.299019 2.111998 1.077146 15 H 2.533461 3.383484 4.079630 3.373250 2.131243 16 H 2.400346 3.245086 3.443481 2.692685 2.118340 6 7 8 9 10 6 C 0.000000 7 H 3.299019 0.000000 8 H 2.400346 3.050128 0.000000 9 H 2.533461 2.436368 1.806877 0.000000 10 H 3.443481 3.050128 2.534491 3.746932 0.000000 11 H 4.079630 2.436368 3.746932 4.251227 1.806877 12 H 3.373250 3.687676 4.419952 4.934969 2.959946 13 H 2.692685 4.001151 3.351656 4.419952 2.193160 14 H 2.111998 3.057654 4.001151 3.687676 4.001151 15 H 1.074177 3.687676 2.959946 2.506190 4.419952 16 H 1.074547 4.001151 2.193160 2.959946 3.351656 11 12 13 14 15 11 H 0.000000 12 H 2.506190 0.000000 13 H 2.959946 1.806877 0.000000 14 H 3.687676 2.436368 3.050128 0.000000 15 H 4.934969 4.251227 3.746932 2.436368 0.000000 16 H 4.419952 3.746932 2.534491 3.050128 1.806877 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202589 1.050313 0.180941 2 6 0 0.000000 1.377743 -0.421495 3 6 0 1.202589 1.050313 0.180941 4 6 0 1.202589 -1.050313 0.180941 5 6 0 0.000000 -1.377743 -0.421495 6 6 0 -1.202589 -1.050313 0.180941 7 1 0 0.000000 1.528827 -1.487993 8 1 0 -1.267246 1.096580 1.252542 9 1 0 -2.125614 1.253095 -0.329706 10 1 0 1.267246 1.096580 1.252542 11 1 0 2.125614 1.253095 -0.329706 12 1 0 2.125614 -1.253095 -0.329706 13 1 0 1.267246 -1.096580 1.252542 14 1 0 0.000000 -1.528827 -1.487993 15 1 0 -2.125614 -1.253095 -0.329706 16 1 0 -1.267246 -1.096580 1.252542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5463413 3.8446042 2.4238392 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8540506350 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602433019 A.U. after 10 cycles Convg = 0.1667D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002003130 -0.001874179 -0.002118378 2 6 0.000841268 0.001742116 0.001518778 3 6 0.001836192 -0.001375558 -0.002597853 4 6 -0.003432601 -0.000245380 0.000411878 5 6 0.001424229 0.001617069 0.001185770 6 6 -0.003265663 -0.000744002 0.000891353 7 1 0.000994862 0.000464653 0.000136828 8 1 -0.000099070 0.000130323 0.000025828 9 1 0.000201978 -0.000268111 -0.000139925 10 1 -0.000053486 -0.000005829 0.000156753 11 1 0.000135839 -0.000070562 -0.000329888 12 1 -0.000358824 0.000035545 -0.000047318 13 1 0.000153140 -0.000050151 0.000038720 14 1 -0.000195864 0.000720068 0.000817015 15 1 -0.000292685 -0.000162004 0.000142645 16 1 0.000107556 0.000086001 -0.000092204 ------------------------------------------------------------------- Cartesian Forces: Max 0.003432601 RMS 0.001147795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003432802 RMS 0.000740230 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- 0.00605 0.01416 0.01776 0.02090 0.03250 Eigenvalues --- 0.04117 0.04232 0.05357 0.05531 0.05997 Eigenvalues --- 0.06215 0.06501 0.06709 0.06922 0.07231 Eigenvalues --- 0.07908 0.08202 0.08268 0.08384 0.08646 Eigenvalues --- 0.09889 0.10217 0.14748 0.14782 0.16029 Eigenvalues --- 0.16042 0.19223 0.33206 0.36031 0.36032 Eigenvalues --- 0.36032 0.36032 0.36062 0.36062 0.36062 Eigenvalues --- 0.36069 0.36369 0.39297 0.40217 0.41436 Eigenvalues --- 0.43151 0.527371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D37 D16 D36 D19 D15 1 0.21847 0.21847 0.21530 0.21530 0.21530 D40 D18 D39 D34 D14 1 0.21530 0.21213 0.21213 0.21070 0.21070 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06465 -0.00318 0.00000 0.00605 2 R2 0.00346 0.00000 0.00000 0.01416 3 R3 0.00417 0.00000 0.00076 0.01776 4 R4 -0.06465 0.00318 0.00000 0.02090 5 R5 0.00000 0.00000 0.00010 0.03250 6 R6 0.57903 0.00000 0.00000 0.04117 7 R7 -0.00346 0.00000 0.00000 0.04232 8 R8 -0.00417 0.00000 0.00000 0.05357 9 R9 -0.06465 -0.00318 0.00000 0.05531 10 R10 -0.00417 0.00000 -0.00033 0.05997 11 R11 -0.00346 0.00000 0.00000 0.06215 12 R12 0.06465 0.00318 0.00000 0.06501 13 R13 0.00000 0.00000 0.00000 0.06709 14 R14 0.00417 0.00000 0.00000 0.06922 15 R15 0.00346 0.00000 0.00006 0.07231 16 R16 -0.57903 0.00000 0.00000 0.07908 17 A1 -0.02237 -0.00980 0.00000 0.08202 18 A2 -0.04670 0.01164 0.00000 0.08268 19 A3 -0.01959 0.00130 0.00041 0.08384 20 A4 0.00000 0.00000 0.00000 0.08646 21 A5 -0.00987 -0.00516 0.00000 0.09889 22 A6 0.00987 0.00516 0.00034 0.10217 23 A7 -0.10789 0.00952 0.00000 0.14748 24 A8 0.02237 0.00980 0.00000 0.14782 25 A9 0.04670 -0.01164 0.00000 0.16029 26 A10 -0.01017 -0.01407 -0.00133 0.16042 27 A11 -0.04572 0.01040 0.00000 0.19223 28 A12 0.01959 -0.00130 0.00252 0.33206 29 A13 -0.10789 -0.00952 0.00013 0.36031 30 A14 -0.04572 -0.01040 0.00000 0.36032 31 A15 -0.01017 0.01407 0.00000 0.36032 32 A16 0.04670 0.01164 0.00000 0.36032 33 A17 0.02237 -0.00980 0.00000 0.36062 34 A18 0.01959 0.00130 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.00987 -0.00516 0.00001 0.36069 37 A21 -0.00987 0.00516 0.00000 0.36369 38 A22 -0.04670 -0.01164 0.00000 0.39297 39 A23 -0.02237 0.00980 -0.00208 0.40217 40 A24 -0.01959 -0.00130 0.00000 0.41436 41 A25 0.10789 -0.00952 0.00000 0.43151 42 A26 0.01017 0.01407 -0.00590 0.52737 43 A27 0.04572 -0.01040 0.000001000.00000 44 A28 0.10789 0.00952 0.000001000.00000 45 A29 0.04572 0.01040 0.000001000.00000 46 A30 0.01017 -0.01407 0.000001000.00000 47 D1 0.01295 -0.08995 0.000001000.00000 48 D2 0.01517 -0.08879 0.000001000.00000 49 D3 -0.16628 -0.08352 0.000001000.00000 50 D4 -0.16406 -0.08236 0.000001000.00000 51 D5 -0.05562 -0.09760 0.000001000.00000 52 D6 0.01295 -0.08995 0.000001000.00000 53 D7 -0.16628 -0.08352 0.000001000.00000 54 D8 -0.05340 -0.09644 0.000001000.00000 55 D9 0.01517 -0.08879 0.000001000.00000 56 D10 -0.16406 -0.08236 0.000001000.00000 57 D11 0.00000 0.20293 0.000001000.00000 58 D12 -0.01111 0.20753 0.000001000.00000 59 D13 0.00027 0.21070 0.000001000.00000 60 D14 -0.00027 0.21070 0.000001000.00000 61 D15 -0.01138 0.21530 0.000001000.00000 62 D16 0.00000 0.21847 0.000001000.00000 63 D17 0.01111 0.20753 0.000001000.00000 64 D18 0.00000 0.21213 0.000001000.00000 65 D19 0.01138 0.21530 0.000001000.00000 66 D20 0.05562 -0.09760 0.000001000.00000 67 D21 0.05340 -0.09644 0.000001000.00000 68 D22 0.16628 -0.08352 0.000001000.00000 69 D23 0.16406 -0.08236 0.000001000.00000 70 D24 -0.01295 -0.08995 0.000001000.00000 71 D25 -0.01517 -0.08879 0.000001000.00000 72 D26 0.16628 -0.08352 0.000001000.00000 73 D27 -0.01295 -0.08995 0.000001000.00000 74 D28 0.16406 -0.08236 0.000001000.00000 75 D29 -0.01517 -0.08879 0.000001000.00000 76 D30 -0.05562 -0.09760 0.000001000.00000 77 D31 -0.05340 -0.09644 0.000001000.00000 78 D32 0.00000 0.20293 0.000001000.00000 79 D33 -0.01111 0.20753 0.000001000.00000 80 D34 0.00027 0.21070 0.000001000.00000 81 D35 -0.00027 0.21070 0.000001000.00000 82 D36 -0.01138 0.21530 0.000001000.00000 83 D37 0.00000 0.21847 0.000001000.00000 84 D38 0.01111 0.20753 0.000001000.00000 85 D39 0.00000 0.21213 0.000001000.00000 86 D40 0.01138 0.21530 0.000001000.00000 87 D41 0.05562 -0.09760 0.000001000.00000 88 D42 0.05340 -0.09644 0.000001000.00000 RFO step: Lambda0=6.053601872D-03 Lambda=-1.44301832D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00626236 RMS(Int)= 0.00002302 Iteration 2 RMS(Cart)= 0.00002421 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000461 ClnCor: largest displacement from symmetrization is 3.29D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61600 -0.00102 0.00000 -0.00069 -0.00067 2.61533 R2 2.03060 0.00006 0.00000 0.00029 0.00029 2.03089 R3 2.02990 0.00001 0.00000 0.00012 0.00012 2.03002 R4 2.61600 -0.00102 0.00000 -0.00069 -0.00067 2.61533 R5 2.03551 -0.00075 0.00000 -0.00019 -0.00019 2.03532 R6 3.96961 0.00343 0.00000 0.00550 0.00548 3.97509 R7 2.03060 0.00006 0.00000 0.00029 0.00029 2.03089 R8 2.02990 0.00001 0.00000 0.00012 0.00012 2.03002 R9 2.61600 -0.00102 0.00000 -0.00069 -0.00067 2.61533 R10 2.02990 0.00001 0.00000 0.00012 0.00012 2.03002 R11 2.03060 0.00006 0.00000 0.00029 0.00029 2.03089 R12 2.61600 -0.00102 0.00000 -0.00069 -0.00067 2.61533 R13 2.03551 -0.00075 0.00000 -0.00019 -0.00019 2.03532 R14 2.02990 0.00001 0.00000 0.00012 0.00012 2.03002 R15 2.03060 0.00006 0.00000 0.00029 0.00029 2.03089 R16 3.96961 0.00343 0.00000 0.00550 0.00548 3.97509 A1 2.06699 0.00016 0.00000 0.00158 0.00158 2.06856 A2 2.08857 -0.00028 0.00000 -0.00247 -0.00246 2.08610 A3 1.99791 0.00006 0.00000 -0.00063 -0.00063 1.99728 A4 2.10522 0.00174 0.00000 0.00273 0.00267 2.10788 A5 2.05337 -0.00086 0.00000 -0.00056 -0.00053 2.05283 A6 2.05337 -0.00086 0.00000 -0.00056 -0.00053 2.05283 A7 1.80959 -0.00001 0.00000 0.00283 0.00281 1.81240 A8 2.06699 0.00016 0.00000 0.00159 0.00158 2.06856 A9 2.08857 -0.00028 0.00000 -0.00248 -0.00246 2.08610 A10 1.61387 -0.00060 0.00000 -0.00147 -0.00149 1.61238 A11 1.76072 0.00071 0.00000 0.00149 0.00152 1.76223 A12 1.99791 0.00006 0.00000 -0.00063 -0.00063 1.99728 A13 1.80959 -0.00001 0.00000 0.00282 0.00281 1.81240 A14 1.76072 0.00071 0.00000 0.00148 0.00152 1.76223 A15 1.61387 -0.00060 0.00000 -0.00145 -0.00149 1.61238 A16 2.08857 -0.00028 0.00000 -0.00247 -0.00246 2.08610 A17 2.06699 0.00016 0.00000 0.00158 0.00158 2.06856 A18 1.99791 0.00006 0.00000 -0.00063 -0.00063 1.99728 A19 2.10522 0.00174 0.00000 0.00273 0.00267 2.10788 A20 2.05337 -0.00086 0.00000 -0.00056 -0.00053 2.05283 A21 2.05337 -0.00086 0.00000 -0.00056 -0.00053 2.05283 A22 2.08857 -0.00028 0.00000 -0.00248 -0.00246 2.08610 A23 2.06699 0.00016 0.00000 0.00159 0.00158 2.06856 A24 1.99791 0.00006 0.00000 -0.00063 -0.00063 1.99728 A25 1.80959 -0.00001 0.00000 0.00282 0.00281 1.81240 A26 1.61387 -0.00060 0.00000 -0.00145 -0.00149 1.61238 A27 1.76072 0.00071 0.00000 0.00148 0.00152 1.76223 A28 1.80959 -0.00001 0.00000 0.00283 0.00281 1.81240 A29 1.76072 0.00071 0.00000 0.00149 0.00152 1.76223 A30 1.61387 -0.00060 0.00000 -0.00147 -0.00149 1.61238 D1 0.62433 0.00027 0.00000 0.00777 0.00774 0.63207 D2 -2.92294 0.00011 0.00000 0.01197 0.01196 -2.91098 D3 -3.07116 0.00019 0.00000 0.00462 0.00460 -3.06656 D4 -0.33525 0.00002 0.00000 0.00882 0.00882 -0.32643 D5 1.12967 -0.00094 0.00000 -0.00735 -0.00728 1.12239 D6 -0.62433 -0.00027 0.00000 -0.00784 -0.00774 -0.63207 D7 3.07116 -0.00019 0.00000 -0.00469 -0.00460 3.06656 D8 -1.60624 -0.00077 0.00000 -0.01155 -0.01150 -1.61775 D9 2.92294 -0.00011 0.00000 -0.01205 -0.01196 2.91098 D10 0.33525 -0.00002 0.00000 -0.00889 -0.00882 0.32643 D11 0.00000 0.00000 0.00000 0.00008 0.00000 0.00000 D12 2.17186 -0.00001 0.00000 -0.00088 -0.00094 2.17092 D13 -2.09547 0.00001 0.00000 -0.00166 -0.00173 -2.09720 D14 2.09547 -0.00001 0.00000 0.00184 0.00173 2.09720 D15 -2.01585 -0.00002 0.00000 0.00087 0.00079 -2.01507 D16 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 D17 -2.17186 0.00001 0.00000 0.00105 0.00094 -2.17092 D18 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 D19 2.01585 0.00002 0.00000 -0.00070 -0.00079 2.01507 D20 -1.12967 0.00094 0.00000 0.00727 0.00728 -1.12239 D21 1.60624 0.00077 0.00000 0.01147 0.01150 1.61775 D22 -3.07116 0.00019 0.00000 0.00462 0.00460 -3.06656 D23 -0.33525 0.00002 0.00000 0.00882 0.00882 -0.32643 D24 0.62433 0.00027 0.00000 0.00777 0.00774 0.63207 D25 -2.92294 0.00011 0.00000 0.01197 0.01196 -2.91098 D26 3.07116 -0.00019 0.00000 -0.00469 -0.00460 3.06656 D27 -0.62433 -0.00027 0.00000 -0.00784 -0.00774 -0.63207 D28 0.33525 -0.00002 0.00000 -0.00889 -0.00882 0.32643 D29 2.92294 -0.00011 0.00000 -0.01205 -0.01196 2.91098 D30 -1.12967 0.00094 0.00000 0.00727 0.00728 -1.12239 D31 1.60624 0.00077 0.00000 0.01147 0.01150 1.61775 D32 0.00000 0.00000 0.00000 0.00008 0.00000 0.00000 D33 -2.17186 0.00001 0.00000 0.00105 0.00094 -2.17092 D34 2.09547 -0.00001 0.00000 0.00184 0.00173 2.09720 D35 -2.09547 0.00001 0.00000 -0.00166 -0.00173 -2.09720 D36 2.01585 0.00002 0.00000 -0.00070 -0.00079 2.01507 D37 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 D38 2.17186 -0.00001 0.00000 -0.00088 -0.00094 2.17092 D39 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 D40 -2.01585 -0.00002 0.00000 0.00087 0.00079 -2.01507 D41 1.12967 -0.00094 0.00000 -0.00735 -0.00728 1.12239 D42 -1.60624 -0.00077 0.00000 -0.01155 -0.01150 -1.61775 Item Value Threshold Converged? Maximum Force 0.003433 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.032358 0.001800 NO RMS Displacement 0.006248 0.001200 NO Predicted change in Energy=-7.232700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232149 1.496283 -2.327965 2 6 0 0.518794 0.179960 -2.010941 3 6 0 0.796668 -0.189860 -0.706566 4 6 0 -0.998972 0.195312 0.319171 5 6 0 -1.842173 0.686397 -0.662269 6 6 0 -1.563491 1.881455 -1.302228 7 1 0 0.162777 -0.584018 -2.681472 8 1 0 0.752261 2.275770 -1.801787 9 1 0 -0.048467 1.749599 -3.333489 10 1 0 1.349452 0.492041 -0.086549 11 1 0 0.948095 -1.226999 -0.471185 12 1 0 -1.196499 -0.766975 0.753887 13 1 0 -0.522462 0.893574 0.982758 14 1 0 -2.476391 -0.017906 -1.173881 15 1 0 -2.193061 2.209623 -2.108416 16 1 0 -1.119653 2.677303 -0.732480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383971 0.000000 3 C 2.406386 1.383971 0.000000 4 C 3.196171 2.780876 2.103525 0.000000 5 C 2.780876 2.765784 2.780876 1.383971 0.000000 6 C 2.103525 2.780876 3.196171 2.406386 1.383971 7 H 2.111263 1.077044 2.111263 3.310721 3.116241 8 H 1.074700 2.119121 2.698298 3.448708 3.248953 9 H 1.074240 2.129480 3.372903 4.081812 3.388686 10 H 2.698298 2.119121 1.074700 2.401614 3.248953 11 H 3.372903 2.129480 1.074240 2.537460 3.388686 12 H 4.081812 3.388686 2.537460 1.074240 2.129480 13 H 3.448708 3.248953 2.401614 1.074700 2.119121 14 H 3.310721 3.116241 3.310721 2.111263 1.077044 15 H 2.537460 3.388686 4.081812 3.372903 2.129480 16 H 2.401614 3.248953 3.448708 2.698298 2.119121 6 7 8 9 10 6 C 0.000000 7 H 3.310721 0.000000 8 H 2.401614 3.049546 0.000000 9 H 2.537460 2.432184 1.806691 0.000000 10 H 3.448708 3.049546 2.545657 3.752099 0.000000 11 H 4.081812 2.432184 3.752099 4.248065 1.806691 12 H 3.372903 3.699026 4.425770 4.935359 2.961979 13 H 2.698298 4.009914 3.359922 4.425770 2.192876 14 H 2.111263 3.091686 4.009914 3.699026 4.009914 15 H 1.074240 3.699026 2.961979 2.512311 4.425770 16 H 1.074700 4.009914 2.192876 2.961979 3.359922 11 12 13 14 15 11 H 0.000000 12 H 2.512311 0.000000 13 H 2.961979 1.806691 0.000000 14 H 3.699026 2.432184 3.049546 0.000000 15 H 4.935359 4.248065 3.752099 2.432184 0.000000 16 H 4.425770 3.752099 2.545657 3.049546 1.806691 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203193 1.051762 0.179931 2 6 0 0.000000 1.382892 -0.418446 3 6 0 1.203193 1.051762 0.179931 4 6 0 1.203193 -1.051762 0.179931 5 6 0 0.000000 -1.382892 -0.418446 6 6 0 -1.203193 -1.051762 0.179931 7 1 0 0.000000 1.545843 -1.483091 8 1 0 -1.272829 1.096438 1.251441 9 1 0 -2.124032 1.256156 -0.334142 10 1 0 1.272829 1.096438 1.251441 11 1 0 2.124032 1.256156 -0.334142 12 1 0 2.124032 -1.256156 -0.334142 13 1 0 1.272829 -1.096438 1.251441 14 1 0 0.000000 -1.545843 -1.483091 15 1 0 -2.124032 -1.256156 -0.334142 16 1 0 -1.272829 -1.096438 1.251441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5466490 3.8295938 2.4154702 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6779945725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602545081 A.U. after 9 cycles Convg = 0.3888D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002046373 -0.001251357 -0.002200042 2 6 0.000009927 0.001403033 0.001455601 3 6 0.002105248 -0.001427209 -0.002030942 4 6 -0.003099849 -0.000310694 0.000942403 5 6 0.001645871 0.001052116 0.000521089 6 6 -0.003158724 -0.000134843 0.000773303 7 1 0.000537859 0.000422963 0.000252587 8 1 -0.000326221 -0.000006996 0.000175194 9 1 0.000206175 -0.000107510 -0.000109804 10 1 -0.000348000 0.000058052 0.000112643 11 1 0.000182850 -0.000037842 -0.000176798 12 1 -0.000242648 0.000053429 0.000066262 13 1 0.000271094 -0.000074745 -0.000241006 14 1 0.000096499 0.000517636 0.000504708 15 1 -0.000219323 -0.000016240 0.000133256 16 1 0.000292872 -0.000139794 -0.000178455 ------------------------------------------------------------------- Cartesian Forces: Max 0.003158724 RMS 0.001045095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002585540 RMS 0.000572931 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 Eigenvalues --- 0.00604 0.01410 0.01681 0.02085 0.04037 Eigenvalues --- 0.04113 0.04228 0.05357 0.05523 0.06045 Eigenvalues --- 0.06216 0.06498 0.06721 0.06922 0.07220 Eigenvalues --- 0.07903 0.08214 0.08281 0.08325 0.08661 Eigenvalues --- 0.09912 0.10200 0.14777 0.14810 0.15765 Eigenvalues --- 0.16064 0.19257 0.31716 0.36032 0.36032 Eigenvalues --- 0.36032 0.36036 0.36062 0.36062 0.36062 Eigenvalues --- 0.36069 0.36369 0.39319 0.39349 0.41458 Eigenvalues --- 0.43143 0.492961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D37 D16 D36 D19 D15 1 0.21846 0.21846 0.21529 0.21529 0.21529 D40 D18 D39 D14 D34 1 0.21529 0.21213 0.21213 0.21083 0.21083 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 -0.00314 0.00000 0.00604 2 R2 0.00346 0.00000 0.00000 0.01410 3 R3 0.00417 0.00000 0.00141 0.01681 4 R4 -0.06459 0.00314 0.00000 0.02085 5 R5 0.00000 0.00000 0.00041 0.04037 6 R6 0.57927 0.00000 0.00000 0.04113 7 R7 -0.00346 0.00000 0.00000 0.04228 8 R8 -0.00417 0.00000 0.00000 0.05357 9 R9 -0.06459 -0.00314 0.00000 0.05523 10 R10 -0.00417 0.00000 -0.00020 0.06045 11 R11 -0.00346 0.00000 0.00000 0.06216 12 R12 0.06459 0.00314 0.00000 0.06498 13 R13 0.00000 0.00000 0.00000 0.06721 14 R14 0.00417 0.00000 0.00000 0.06922 15 R15 0.00346 0.00000 0.00009 0.07220 16 R16 -0.57927 0.00000 0.00000 0.07903 17 A1 -0.02252 -0.00971 0.00000 0.08214 18 A2 -0.04701 0.01150 0.00000 0.08281 19 A3 -0.01965 0.00127 0.00040 0.08325 20 A4 0.00000 0.00000 0.00000 0.08661 21 A5 -0.00978 -0.00509 0.00000 0.09912 22 A6 0.00978 0.00509 0.00021 0.10200 23 A7 -0.10797 0.00938 0.00000 0.14777 24 A8 0.02252 0.00971 0.00000 0.14810 25 A9 0.04701 -0.01150 0.00070 0.15765 26 A10 -0.00984 -0.01405 0.00000 0.16064 27 A11 -0.04605 0.01038 0.00000 0.19257 28 A12 0.01965 -0.00127 0.00286 0.31716 29 A13 -0.10797 -0.00938 0.00000 0.36032 30 A14 -0.04605 -0.01038 0.00000 0.36032 31 A15 -0.00984 0.01405 0.00000 0.36032 32 A16 0.04701 0.01150 -0.00013 0.36036 33 A17 0.02252 -0.00971 0.00000 0.36062 34 A18 0.01965 0.00127 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.00978 -0.00509 0.00003 0.36069 37 A21 -0.00978 0.00509 0.00000 0.36369 38 A22 -0.04701 -0.01150 0.00000 0.39319 39 A23 -0.02252 0.00971 -0.00218 0.39349 40 A24 -0.01965 -0.00127 0.00000 0.41458 41 A25 0.10797 -0.00938 0.00000 0.43143 42 A26 0.00984 0.01405 -0.00361 0.49296 43 A27 0.04605 -0.01038 0.000001000.00000 44 A28 0.10797 0.00938 0.000001000.00000 45 A29 0.04605 0.01038 0.000001000.00000 46 A30 0.00984 -0.01405 0.000001000.00000 47 D1 0.01311 -0.08973 0.000001000.00000 48 D2 0.01529 -0.08860 0.000001000.00000 49 D3 -0.16600 -0.08345 0.000001000.00000 50 D4 -0.16383 -0.08232 0.000001000.00000 51 D5 -0.05530 -0.09743 0.000001000.00000 52 D6 0.01311 -0.08973 0.000001000.00000 53 D7 -0.16600 -0.08345 0.000001000.00000 54 D8 -0.05313 -0.09630 0.000001000.00000 55 D9 0.01529 -0.08860 0.000001000.00000 56 D10 -0.16383 -0.08232 0.000001000.00000 57 D11 0.00000 0.20320 0.000001000.00000 58 D12 -0.01142 0.20767 0.000001000.00000 59 D13 0.00010 0.21083 0.000001000.00000 60 D14 -0.00010 0.21083 0.000001000.00000 61 D15 -0.01152 0.21529 0.000001000.00000 62 D16 0.00000 0.21846 0.000001000.00000 63 D17 0.01142 0.20767 0.000001000.00000 64 D18 0.00000 0.21213 0.000001000.00000 65 D19 0.01152 0.21529 0.000001000.00000 66 D20 0.05530 -0.09743 0.000001000.00000 67 D21 0.05313 -0.09630 0.000001000.00000 68 D22 0.16600 -0.08345 0.000001000.00000 69 D23 0.16383 -0.08232 0.000001000.00000 70 D24 -0.01311 -0.08973 0.000001000.00000 71 D25 -0.01529 -0.08860 0.000001000.00000 72 D26 0.16600 -0.08345 0.000001000.00000 73 D27 -0.01311 -0.08973 0.000001000.00000 74 D28 0.16383 -0.08232 0.000001000.00000 75 D29 -0.01529 -0.08860 0.000001000.00000 76 D30 -0.05530 -0.09743 0.000001000.00000 77 D31 -0.05313 -0.09630 0.000001000.00000 78 D32 0.00000 0.20320 0.000001000.00000 79 D33 -0.01142 0.20767 0.000001000.00000 80 D34 0.00010 0.21083 0.000001000.00000 81 D35 -0.00010 0.21083 0.000001000.00000 82 D36 -0.01152 0.21529 0.000001000.00000 83 D37 0.00000 0.21846 0.000001000.00000 84 D38 0.01142 0.20767 0.000001000.00000 85 D39 0.00000 0.21213 0.000001000.00000 86 D40 0.01152 0.21529 0.000001000.00000 87 D41 0.05530 -0.09743 0.000001000.00000 88 D42 0.05313 -0.09630 0.000001000.00000 RFO step: Lambda0=6.036384173D-03 Lambda=-1.91853309D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01009371 RMS(Int)= 0.00007829 Iteration 2 RMS(Cart)= 0.00007450 RMS(Int)= 0.00001893 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001893 ClnCor: largest displacement from symmetrization is 5.09D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61533 -0.00059 0.00000 -0.00084 -0.00081 2.61452 R2 2.03089 -0.00008 0.00000 -0.00035 -0.00035 2.03054 R3 2.03002 0.00002 0.00000 0.00022 0.00022 2.03024 R4 2.61533 -0.00059 0.00000 -0.00083 -0.00081 2.61452 R5 2.03532 -0.00064 0.00000 -0.00067 -0.00067 2.03465 R6 3.97509 0.00259 0.00000 0.01420 0.01417 3.98926 R7 2.03089 -0.00008 0.00000 -0.00035 -0.00035 2.03054 R8 2.03002 0.00002 0.00000 0.00022 0.00022 2.03024 R9 2.61533 -0.00059 0.00000 -0.00084 -0.00081 2.61452 R10 2.03002 0.00002 0.00000 0.00022 0.00022 2.03024 R11 2.03089 -0.00008 0.00000 -0.00035 -0.00035 2.03054 R12 2.61533 -0.00059 0.00000 -0.00083 -0.00081 2.61452 R13 2.03532 -0.00064 0.00000 -0.00067 -0.00067 2.03465 R14 2.03002 0.00002 0.00000 0.00022 0.00022 2.03024 R15 2.03089 -0.00008 0.00000 -0.00035 -0.00035 2.03054 R16 3.97509 0.00259 0.00000 0.01420 0.01417 3.98926 A1 2.06856 0.00011 0.00000 0.00295 0.00294 2.07151 A2 2.08610 -0.00009 0.00000 -0.00096 -0.00096 2.08515 A3 1.99728 0.00005 0.00000 0.00016 0.00015 1.99744 A4 2.10788 0.00170 0.00000 0.01022 0.01007 2.11795 A5 2.05283 -0.00081 0.00000 -0.00146 -0.00148 2.05135 A6 2.05283 -0.00081 0.00000 -0.00145 -0.00148 2.05135 A7 1.81240 -0.00019 0.00000 -0.00023 -0.00024 1.81216 A8 2.06856 0.00011 0.00000 0.00296 0.00294 2.07151 A9 2.08610 -0.00009 0.00000 -0.00098 -0.00096 2.08515 A10 1.61238 -0.00047 0.00000 -0.00533 -0.00536 1.60701 A11 1.76223 0.00055 0.00000 0.00150 0.00153 1.76376 A12 1.99728 0.00005 0.00000 0.00015 0.00015 1.99744 A13 1.81240 -0.00019 0.00000 -0.00025 -0.00024 1.81216 A14 1.76223 0.00055 0.00000 0.00149 0.00153 1.76376 A15 1.61238 -0.00047 0.00000 -0.00531 -0.00536 1.60701 A16 2.08610 -0.00009 0.00000 -0.00096 -0.00096 2.08515 A17 2.06856 0.00011 0.00000 0.00295 0.00294 2.07151 A18 1.99728 0.00005 0.00000 0.00016 0.00015 1.99744 A19 2.10788 0.00170 0.00000 0.01022 0.01007 2.11795 A20 2.05283 -0.00081 0.00000 -0.00146 -0.00148 2.05135 A21 2.05283 -0.00081 0.00000 -0.00145 -0.00148 2.05135 A22 2.08610 -0.00009 0.00000 -0.00098 -0.00096 2.08515 A23 2.06856 0.00011 0.00000 0.00296 0.00294 2.07151 A24 1.99728 0.00005 0.00000 0.00015 0.00015 1.99744 A25 1.81240 -0.00019 0.00000 -0.00025 -0.00024 1.81216 A26 1.61238 -0.00047 0.00000 -0.00531 -0.00536 1.60701 A27 1.76223 0.00055 0.00000 0.00149 0.00153 1.76376 A28 1.81240 -0.00019 0.00000 -0.00023 -0.00024 1.81216 A29 1.76223 0.00055 0.00000 0.00150 0.00153 1.76376 A30 1.61238 -0.00047 0.00000 -0.00533 -0.00536 1.60701 D1 0.63207 -0.00009 0.00000 -0.00028 -0.00032 0.63175 D2 -2.91098 -0.00010 0.00000 0.01942 0.01941 -2.89157 D3 -3.06656 0.00004 0.00000 0.00395 0.00391 -3.06265 D4 -0.32643 0.00003 0.00000 0.02364 0.02364 -0.30279 D5 1.12239 -0.00055 0.00000 -0.00529 -0.00519 1.11720 D6 -0.63207 0.00009 0.00000 0.00016 0.00032 -0.63175 D7 3.06656 -0.00004 0.00000 -0.00406 -0.00391 3.06265 D8 -1.61775 -0.00054 0.00000 -0.02498 -0.02491 -1.64266 D9 2.91098 0.00010 0.00000 -0.01953 -0.01941 2.89157 D10 0.32643 -0.00003 0.00000 -0.02375 -0.02364 0.30279 D11 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 D12 2.17092 0.00006 0.00000 -0.00039 -0.00050 2.17043 D13 -2.09720 0.00007 0.00000 -0.00127 -0.00139 -2.09858 D14 2.09720 -0.00007 0.00000 0.00154 0.00139 2.09858 D15 -2.01507 -0.00001 0.00000 0.00102 0.00089 -2.01418 D16 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 D17 -2.17092 -0.00006 0.00000 0.00066 0.00050 -2.17043 D18 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 D19 2.01507 0.00001 0.00000 -0.00075 -0.00089 2.01418 D20 -1.12239 0.00055 0.00000 0.00516 0.00519 -1.11720 D21 1.61775 0.00054 0.00000 0.02486 0.02491 1.64266 D22 -3.06656 0.00004 0.00000 0.00395 0.00391 -3.06265 D23 -0.32643 0.00003 0.00000 0.02364 0.02364 -0.30279 D24 0.63207 -0.00009 0.00000 -0.00028 -0.00032 0.63175 D25 -2.91098 -0.00010 0.00000 0.01942 0.01941 -2.89157 D26 3.06656 -0.00004 0.00000 -0.00406 -0.00391 3.06265 D27 -0.63207 0.00009 0.00000 0.00016 0.00032 -0.63175 D28 0.32643 -0.00003 0.00000 -0.02375 -0.02364 0.30279 D29 2.91098 0.00010 0.00000 -0.01953 -0.01941 2.89157 D30 -1.12239 0.00055 0.00000 0.00516 0.00519 -1.11720 D31 1.61775 0.00054 0.00000 0.02486 0.02491 1.64266 D32 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 D33 -2.17092 -0.00006 0.00000 0.00066 0.00050 -2.17043 D34 2.09720 -0.00007 0.00000 0.00154 0.00139 2.09858 D35 -2.09720 0.00007 0.00000 -0.00127 -0.00139 -2.09858 D36 2.01507 0.00001 0.00000 -0.00075 -0.00089 2.01418 D37 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 D38 2.17092 0.00006 0.00000 -0.00039 -0.00050 2.17043 D39 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 D40 -2.01507 -0.00001 0.00000 0.00102 0.00089 -2.01418 D41 1.12239 -0.00055 0.00000 -0.00529 -0.00519 1.11720 D42 -1.61775 -0.00054 0.00000 -0.02498 -0.02491 -1.64266 Item Value Threshold Converged? Maximum Force 0.002586 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.050866 0.001800 NO RMS Displacement 0.010056 0.001200 NO Predicted change in Energy=-9.677772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234319 1.497272 -2.332226 2 6 0 0.524544 0.183675 -2.009081 3 6 0 0.800272 -0.193152 -0.706711 4 6 0 -1.001770 0.193393 0.322683 5 6 0 -1.842093 0.691328 -0.657169 6 6 0 -1.567722 1.883817 -1.302833 7 1 0 0.189694 -0.581638 -2.688369 8 1 0 0.747519 2.282762 -1.808573 9 1 0 -0.046692 1.744122 -3.339371 10 1 0 1.349676 0.484201 -0.079073 11 1 0 0.949734 -1.232069 -0.477459 12 1 0 -1.204056 -0.770072 0.752866 13 1 0 -0.518792 0.884994 0.988265 14 1 0 -2.493701 -0.006040 -1.155514 15 1 0 -2.200482 2.206119 -2.109046 16 1 0 -1.120948 2.683555 -0.741235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383543 0.000000 3 C 2.412496 1.383543 0.000000 4 C 3.205707 2.786907 2.111024 0.000000 5 C 2.786907 2.772426 2.786907 1.383543 0.000000 6 C 2.111024 2.786907 3.205707 2.412496 1.383543 7 H 2.109667 1.076690 2.109667 3.329668 3.142351 8 H 1.074514 2.120398 2.710541 3.459440 3.250305 9 H 1.074357 2.128610 3.376578 4.089935 3.395003 10 H 2.710541 2.120398 1.074514 2.403180 3.250305 11 H 3.376578 2.128610 1.074357 2.545689 3.395003 12 H 4.089935 3.395003 2.545689 1.074357 2.128610 13 H 3.459440 3.250305 2.403180 1.074514 2.120398 14 H 3.329668 3.142351 3.329668 2.109667 1.076690 15 H 2.545689 3.395003 4.089935 3.376578 2.128610 16 H 2.403180 3.250305 3.459440 2.710541 2.120398 6 7 8 9 10 6 C 0.000000 7 H 3.329668 0.000000 8 H 2.403180 3.047950 0.000000 9 H 2.545689 2.426694 1.806723 0.000000 10 H 3.459440 3.047950 2.566824 3.763880 0.000000 11 H 4.089935 2.426694 3.763880 4.247484 1.806723 12 H 3.376578 3.717546 4.437276 4.940351 2.964266 13 H 2.710541 4.021269 3.373367 4.437276 2.188839 14 H 2.109667 3.143495 4.021269 3.717546 4.021269 15 H 1.074357 3.717546 2.964266 2.523084 4.437276 16 H 1.074514 4.021269 2.188839 2.964266 3.373367 11 12 13 14 15 11 H 0.000000 12 H 2.523084 0.000000 13 H 2.964266 1.806723 0.000000 14 H 3.717546 2.426694 3.047950 0.000000 15 H 4.940351 4.247484 3.763880 2.426694 0.000000 16 H 4.437276 3.763880 2.566824 3.047950 1.806723 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206248 1.055512 0.178164 2 6 0 0.000000 1.386213 -0.413269 3 6 0 1.206248 1.055512 0.178164 4 6 0 1.206248 -1.055512 0.178164 5 6 0 0.000000 -1.386213 -0.413269 6 6 0 -1.206248 -1.055512 0.178164 7 1 0 0.000000 1.571748 -1.473853 8 1 0 -1.283412 1.094420 1.249198 9 1 0 -2.123742 1.261542 -0.341450 10 1 0 1.283412 1.094420 1.249198 11 1 0 2.123742 1.261542 -0.341450 12 1 0 2.123742 -1.261542 -0.341450 13 1 0 1.283412 -1.094420 1.249198 14 1 0 0.000000 -1.571748 -1.473853 15 1 0 -2.123742 -1.261542 -0.341450 16 1 0 -1.283412 -1.094420 1.249198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357845 3.8120172 2.4010451 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3612581519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602651962 A.U. after 9 cycles Convg = 0.6383D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001780708 -0.001086313 -0.001214852 2 6 0.000807966 0.000530569 0.000270448 3 6 0.001611633 -0.000581309 -0.001700465 4 6 -0.002334512 0.000265155 0.000553720 5 6 0.000021465 0.000699277 0.000719726 6 6 -0.002165437 -0.000239849 0.001039334 7 1 -0.000583839 0.000246659 0.000459782 8 1 -0.000368934 -0.000023952 0.000367320 9 1 0.000356569 -0.000142789 -0.000019049 10 1 -0.000452323 0.000225118 0.000127814 11 1 0.000276402 0.000096659 -0.000249303 12 1 -0.000303752 0.000221104 0.000082103 13 1 0.000383666 0.000045795 -0.000349734 14 1 0.000726920 -0.000034504 -0.000288972 15 1 -0.000223585 -0.000018344 0.000312356 16 1 0.000467054 -0.000203275 -0.000110228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334512 RMS 0.000766847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002007993 RMS 0.000395619 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Eigenvalues --- 0.00603 0.01408 0.01787 0.02067 0.03761 Eigenvalues --- 0.04119 0.04188 0.05347 0.05519 0.06019 Eigenvalues --- 0.06235 0.06483 0.06715 0.06916 0.07202 Eigenvalues --- 0.07892 0.08203 0.08215 0.08292 0.08684 Eigenvalues --- 0.09911 0.10184 0.14900 0.14928 0.15630 Eigenvalues --- 0.16048 0.19305 0.29891 0.36032 0.36032 Eigenvalues --- 0.36032 0.36033 0.36062 0.36062 0.36062 Eigenvalues --- 0.36071 0.36369 0.38635 0.39331 0.41497 Eigenvalues --- 0.43149 0.474851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D37 D16 D36 D19 D40 1 0.21847 0.21847 0.21530 0.21530 0.21530 D15 D39 D18 D34 D14 1 0.21530 0.21213 0.21213 0.21089 0.21089 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06453 -0.00309 0.00000 0.00603 2 R2 0.00346 0.00000 0.00000 0.01408 3 R3 0.00417 0.00000 0.00044 0.01787 4 R4 -0.06453 0.00309 0.00000 0.02067 5 R5 0.00000 0.00000 -0.00041 0.03761 6 R6 0.57964 0.00000 0.00000 0.04119 7 R7 -0.00346 0.00000 0.00000 0.04188 8 R8 -0.00417 0.00000 0.00000 0.05347 9 R9 -0.06453 -0.00309 0.00000 0.05519 10 R10 -0.00417 0.00000 -0.00016 0.06019 11 R11 -0.00346 0.00000 0.00000 0.06235 12 R12 0.06453 0.00309 0.00000 0.06483 13 R13 0.00000 0.00000 0.00000 0.06715 14 R14 0.00417 0.00000 0.00000 0.06916 15 R15 0.00346 0.00000 0.00000 0.07202 16 R16 -0.57964 0.00000 0.00000 0.07892 17 A1 -0.02210 -0.00974 0.00037 0.08203 18 A2 -0.04699 0.01142 0.00000 0.08215 19 A3 -0.01935 0.00124 0.00000 0.08292 20 A4 0.00000 0.00000 0.00000 0.08684 21 A5 -0.00976 -0.00480 0.00000 0.09911 22 A6 0.00976 0.00480 0.00045 0.10184 23 A7 -0.10808 0.00917 0.00000 0.14900 24 A8 0.02210 0.00974 0.00000 0.14928 25 A9 0.04699 -0.01142 0.00186 0.15630 26 A10 -0.00918 -0.01407 0.00000 0.16048 27 A11 -0.04647 0.01043 0.00000 0.19305 28 A12 0.01935 -0.00124 0.00140 0.29891 29 A13 -0.10808 -0.00917 0.00000 0.36032 30 A14 -0.04647 -0.01043 0.00000 0.36032 31 A15 -0.00918 0.01407 0.00000 0.36032 32 A16 0.04699 0.01142 -0.00001 0.36033 33 A17 0.02210 -0.00974 0.00000 0.36062 34 A18 0.01935 0.00124 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.00976 -0.00480 -0.00020 0.36071 37 A21 -0.00976 0.00480 0.00000 0.36369 38 A22 -0.04699 -0.01142 -0.00064 0.38635 39 A23 -0.02210 0.00974 0.00000 0.39331 40 A24 -0.01935 -0.00124 0.00000 0.41497 41 A25 0.10808 -0.00917 0.00000 0.43149 42 A26 0.00918 0.01407 -0.00268 0.47485 43 A27 0.04647 -0.01043 0.000001000.00000 44 A28 0.10808 0.00917 0.000001000.00000 45 A29 0.04647 0.01043 0.000001000.00000 46 A30 0.00918 -0.01407 0.000001000.00000 47 D1 0.01355 -0.08948 0.000001000.00000 48 D2 0.01560 -0.08847 0.000001000.00000 49 D3 -0.16576 -0.08343 0.000001000.00000 50 D4 -0.16372 -0.08243 0.000001000.00000 51 D5 -0.05458 -0.09735 0.000001000.00000 52 D6 0.01355 -0.08948 0.000001000.00000 53 D7 -0.16576 -0.08343 0.000001000.00000 54 D8 -0.05253 -0.09634 0.000001000.00000 55 D9 0.01560 -0.08847 0.000001000.00000 56 D10 -0.16372 -0.08243 0.000001000.00000 57 D11 0.00000 0.20330 0.000001000.00000 58 D12 -0.01183 0.20771 0.000001000.00000 59 D13 -0.00027 0.21089 0.000001000.00000 60 D14 0.00027 0.21089 0.000001000.00000 61 D15 -0.01156 0.21530 0.000001000.00000 62 D16 0.00000 0.21847 0.000001000.00000 63 D17 0.01183 0.20771 0.000001000.00000 64 D18 0.00000 0.21213 0.000001000.00000 65 D19 0.01156 0.21530 0.000001000.00000 66 D20 0.05458 -0.09735 0.000001000.00000 67 D21 0.05253 -0.09634 0.000001000.00000 68 D22 0.16576 -0.08343 0.000001000.00000 69 D23 0.16372 -0.08243 0.000001000.00000 70 D24 -0.01355 -0.08948 0.000001000.00000 71 D25 -0.01560 -0.08847 0.000001000.00000 72 D26 0.16576 -0.08343 0.000001000.00000 73 D27 -0.01355 -0.08948 0.000001000.00000 74 D28 0.16372 -0.08243 0.000001000.00000 75 D29 -0.01560 -0.08847 0.000001000.00000 76 D30 -0.05458 -0.09735 0.000001000.00000 77 D31 -0.05253 -0.09634 0.000001000.00000 78 D32 0.00000 0.20330 0.000001000.00000 79 D33 -0.01183 0.20771 0.000001000.00000 80 D34 -0.00027 0.21089 0.000001000.00000 81 D35 0.00027 0.21089 0.000001000.00000 82 D36 -0.01156 0.21530 0.000001000.00000 83 D37 0.00000 0.21847 0.000001000.00000 84 D38 0.01183 0.20771 0.000001000.00000 85 D39 0.00000 0.21213 0.000001000.00000 86 D40 0.01156 0.21530 0.000001000.00000 87 D41 0.05458 -0.09735 0.000001000.00000 88 D42 0.05253 -0.09634 0.000001000.00000 RFO step: Lambda0=6.026195440D-03 Lambda=-6.45535425D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00337301 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 ClnCor: largest displacement from symmetrization is 1.94D-05 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61452 -0.00088 0.00000 -0.00168 -0.00167 2.61284 R2 2.03054 -0.00001 0.00000 -0.00011 -0.00011 2.03043 R3 2.03024 -0.00011 0.00000 -0.00038 -0.00038 2.02986 R4 2.61452 -0.00088 0.00000 -0.00168 -0.00167 2.61284 R5 2.03465 -0.00028 0.00000 0.00027 0.00027 2.03492 R6 3.98926 0.00201 0.00000 0.01567 0.01567 4.00493 R7 2.03054 -0.00001 0.00000 -0.00011 -0.00011 2.03043 R8 2.03024 -0.00011 0.00000 -0.00038 -0.00038 2.02986 R9 2.61452 -0.00088 0.00000 -0.00168 -0.00167 2.61284 R10 2.03024 -0.00011 0.00000 -0.00038 -0.00038 2.02986 R11 2.03054 -0.00001 0.00000 -0.00011 -0.00011 2.03043 R12 2.61452 -0.00088 0.00000 -0.00168 -0.00167 2.61284 R13 2.03465 -0.00028 0.00000 0.00027 0.00027 2.03492 R14 2.03024 -0.00011 0.00000 -0.00038 -0.00038 2.02986 R15 2.03054 -0.00001 0.00000 -0.00011 -0.00011 2.03043 R16 3.98926 0.00201 0.00000 0.01567 0.01567 4.00493 A1 2.07151 0.00004 0.00000 0.00153 0.00152 2.07303 A2 2.08515 -0.00012 0.00000 -0.00036 -0.00036 2.08479 A3 1.99744 0.00010 0.00000 0.00121 0.00121 1.99864 A4 2.11795 0.00020 0.00000 -0.00141 -0.00142 2.11653 A5 2.05135 -0.00013 0.00000 0.00179 0.00179 2.05314 A6 2.05135 -0.00013 0.00000 0.00179 0.00179 2.05314 A7 1.81216 0.00005 0.00000 -0.00056 -0.00056 1.81160 A8 2.07151 0.00004 0.00000 0.00153 0.00152 2.07303 A9 2.08515 -0.00012 0.00000 -0.00036 -0.00036 2.08479 A10 1.60701 -0.00037 0.00000 -0.00306 -0.00306 1.60395 A11 1.76376 0.00028 0.00000 -0.00083 -0.00083 1.76293 A12 1.99744 0.00010 0.00000 0.00121 0.00121 1.99864 A13 1.81216 0.00005 0.00000 -0.00056 -0.00056 1.81160 A14 1.76376 0.00028 0.00000 -0.00083 -0.00083 1.76293 A15 1.60701 -0.00037 0.00000 -0.00306 -0.00306 1.60395 A16 2.08515 -0.00012 0.00000 -0.00036 -0.00036 2.08479 A17 2.07151 0.00004 0.00000 0.00153 0.00152 2.07303 A18 1.99744 0.00010 0.00000 0.00121 0.00121 1.99864 A19 2.11795 0.00020 0.00000 -0.00141 -0.00142 2.11653 A20 2.05135 -0.00013 0.00000 0.00179 0.00179 2.05314 A21 2.05135 -0.00013 0.00000 0.00179 0.00179 2.05314 A22 2.08515 -0.00012 0.00000 -0.00036 -0.00036 2.08479 A23 2.07151 0.00004 0.00000 0.00153 0.00152 2.07303 A24 1.99744 0.00010 0.00000 0.00121 0.00121 1.99864 A25 1.81216 0.00005 0.00000 -0.00056 -0.00056 1.81160 A26 1.60701 -0.00037 0.00000 -0.00306 -0.00306 1.60395 A27 1.76376 0.00028 0.00000 -0.00083 -0.00083 1.76293 A28 1.81216 0.00005 0.00000 -0.00056 -0.00056 1.81160 A29 1.76376 0.00028 0.00000 -0.00083 -0.00083 1.76293 A30 1.60701 -0.00037 0.00000 -0.00306 -0.00306 1.60395 D1 0.63175 -0.00017 0.00000 -0.00543 -0.00543 0.62632 D2 -2.89157 -0.00037 0.00000 0.00133 0.00133 -2.89024 D3 -3.06265 -0.00011 0.00000 -0.00038 -0.00038 -3.06302 D4 -0.30279 -0.00030 0.00000 0.00639 0.00639 -0.29640 D5 1.11720 -0.00022 0.00000 0.00198 0.00198 1.11918 D6 -0.63175 0.00017 0.00000 0.00543 0.00543 -0.62632 D7 3.06265 0.00011 0.00000 0.00037 0.00038 3.06302 D8 -1.64266 -0.00002 0.00000 -0.00479 -0.00479 -1.64745 D9 2.89157 0.00037 0.00000 -0.00134 -0.00133 2.89024 D10 0.30279 0.00030 0.00000 -0.00639 -0.00639 0.29640 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.17043 0.00001 0.00000 -0.00098 -0.00098 2.16945 D13 -2.09858 0.00006 0.00000 -0.00055 -0.00056 -2.09914 D14 2.09858 -0.00006 0.00000 0.00056 0.00056 2.09914 D15 -2.01418 -0.00005 0.00000 -0.00042 -0.00042 -2.01460 D16 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D17 -2.17043 -0.00001 0.00000 0.00099 0.00098 -2.16945 D18 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D19 2.01418 0.00005 0.00000 0.00043 0.00042 2.01460 D20 -1.11720 0.00022 0.00000 -0.00198 -0.00198 -1.11918 D21 1.64266 0.00002 0.00000 0.00478 0.00479 1.64745 D22 -3.06265 -0.00011 0.00000 -0.00038 -0.00038 -3.06302 D23 -0.30279 -0.00030 0.00000 0.00639 0.00639 -0.29640 D24 0.63175 -0.00017 0.00000 -0.00543 -0.00543 0.62632 D25 -2.89157 -0.00037 0.00000 0.00133 0.00133 -2.89024 D26 3.06265 0.00011 0.00000 0.00037 0.00038 3.06302 D27 -0.63175 0.00017 0.00000 0.00543 0.00543 -0.62632 D28 0.30279 0.00030 0.00000 -0.00639 -0.00639 0.29640 D29 2.89157 0.00037 0.00000 -0.00134 -0.00133 2.89024 D30 -1.11720 0.00022 0.00000 -0.00198 -0.00198 -1.11918 D31 1.64266 0.00002 0.00000 0.00478 0.00479 1.64745 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.17043 -0.00001 0.00000 0.00099 0.00098 -2.16945 D34 2.09858 -0.00006 0.00000 0.00056 0.00056 2.09914 D35 -2.09858 0.00006 0.00000 -0.00055 -0.00056 -2.09914 D36 2.01418 0.00005 0.00000 0.00043 0.00042 2.01460 D37 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D38 2.17043 0.00001 0.00000 -0.00098 -0.00098 2.16945 D39 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D40 -2.01418 -0.00005 0.00000 -0.00042 -0.00042 -2.01460 D41 1.11720 -0.00022 0.00000 0.00198 0.00198 1.11918 D42 -1.64266 -0.00002 0.00000 -0.00479 -0.00479 -1.64745 Item Value Threshold Converged? Maximum Force 0.002008 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.012655 0.001800 NO RMS Displacement 0.003374 0.001200 NO Predicted change in Energy=-3.230897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238209 1.495718 -2.333336 2 6 0 0.526845 0.182472 -2.011132 3 6 0 0.803573 -0.192950 -0.709510 4 6 0 -1.005547 0.195114 0.323927 5 6 0 -1.845229 0.691292 -0.656115 6 6 0 -1.570911 1.883781 -1.299900 7 1 0 0.196169 -0.583215 -2.692263 8 1 0 0.748780 2.281481 -1.807642 9 1 0 -0.043536 1.742839 -3.339995 10 1 0 1.350083 0.485471 -0.080595 11 1 0 0.952318 -1.231644 -0.479725 12 1 0 -1.206992 -0.768463 0.753753 13 1 0 -0.519848 0.886578 0.987579 14 1 0 -2.500397 -0.004791 -1.151884 15 1 0 -2.202846 2.206020 -2.106517 16 1 0 -1.121150 2.682588 -0.739468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382657 0.000000 3 C 2.409989 1.382657 0.000000 4 C 3.209290 2.793006 2.119316 0.000000 5 C 2.793006 2.778795 2.793006 1.382657 0.000000 6 C 2.119316 2.793006 3.209290 2.409989 1.382657 7 H 2.110108 1.076831 2.110108 3.338760 3.152391 8 H 1.074459 2.120495 2.707712 3.460373 3.253244 9 H 1.074156 2.127430 3.374067 4.092095 3.399273 10 H 2.707712 2.120495 1.074459 2.407683 3.253244 11 H 3.374067 2.127430 1.074156 2.552396 3.399273 12 H 4.092095 3.399273 2.552396 1.074156 2.127430 13 H 3.460373 3.253244 2.407683 1.074459 2.120495 14 H 3.338760 3.152391 3.338760 2.110108 1.076831 15 H 2.552396 3.399273 4.092095 3.374067 2.127430 16 H 2.407683 3.253244 3.460373 2.707712 2.120495 6 7 8 9 10 6 C 0.000000 7 H 3.338760 0.000000 8 H 2.407683 3.048675 0.000000 9 H 2.552396 2.426426 1.807209 0.000000 10 H 3.460373 3.048675 2.563183 3.761228 0.000000 11 H 4.092095 2.426426 3.761228 4.245047 1.807209 12 H 3.374067 3.725346 4.437111 4.941563 2.967679 13 H 2.707712 4.026687 3.371711 4.437111 2.190553 14 H 2.110108 3.158925 4.026687 3.725346 4.026687 15 H 1.074156 3.725346 2.967679 2.529550 4.437111 16 H 1.074459 4.026687 2.190553 2.967679 3.371711 11 12 13 14 15 11 H 0.000000 12 H 2.529550 0.000000 13 H 2.967679 1.807209 0.000000 14 H 3.725346 2.426426 3.048675 0.000000 15 H 4.941563 4.245047 3.761228 2.426426 0.000000 16 H 4.437111 3.761228 2.563183 3.048675 1.807209 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204994 1.059658 0.178427 2 6 0 0.000000 1.389398 -0.414025 3 6 0 1.204994 1.059658 0.178427 4 6 0 1.204994 -1.059658 0.178427 5 6 0 0.000000 -1.389398 -0.414025 6 6 0 -1.204994 -1.059658 0.178427 7 1 0 0.000000 1.579463 -1.473950 8 1 0 -1.281592 1.095277 1.249560 9 1 0 -2.122523 1.264775 -0.341072 10 1 0 1.281592 1.095277 1.249560 11 1 0 2.122523 1.264775 -0.341072 12 1 0 2.122523 -1.264775 -0.341072 13 1 0 1.281592 -1.095277 1.249560 14 1 0 0.000000 -1.579463 -1.473950 15 1 0 -2.122523 -1.264775 -0.341072 16 1 0 -1.281592 -1.095277 1.249560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5423941 3.7907098 2.3949259 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2103572863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602697560 A.U. after 9 cycles Convg = 0.1659D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001012326 -0.000504768 -0.001516391 2 6 0.000610090 0.000599460 0.000410984 3 6 0.001214336 -0.001108146 -0.000936181 4 6 -0.001681218 -0.000487038 0.000717868 5 6 0.000250504 0.000676593 0.000616393 6 6 -0.001883229 0.000116340 0.000137658 7 1 -0.000698081 0.000382284 0.000640598 8 1 -0.000385466 -0.000076780 0.000363507 9 1 0.000342154 0.000068565 -0.000120297 10 1 -0.000483197 0.000215128 0.000082807 11 1 0.000365064 0.000000133 -0.000054493 12 1 -0.000212298 0.000123980 0.000275318 13 1 0.000357195 0.000034861 -0.000397256 14 1 0.000972102 0.000024023 -0.000313472 15 1 -0.000235209 0.000192411 0.000209514 16 1 0.000454926 -0.000257047 -0.000116557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001883229 RMS 0.000643819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001158123 RMS 0.000315374 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 Eigenvalues --- 0.00601 0.00825 0.01410 0.02063 0.03383 Eigenvalues --- 0.04122 0.04183 0.05339 0.05518 0.06246 Eigenvalues --- 0.06326 0.06477 0.06702 0.06910 0.07243 Eigenvalues --- 0.07889 0.07987 0.08217 0.08296 0.08690 Eigenvalues --- 0.09903 0.10162 0.14930 0.14955 0.15064 Eigenvalues --- 0.16036 0.19283 0.28065 0.36032 0.36032 Eigenvalues --- 0.36032 0.36032 0.36062 0.36062 0.36062 Eigenvalues --- 0.36078 0.36369 0.38159 0.39357 0.41497 Eigenvalues --- 0.43149 0.459691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D37 D16 D40 D15 D36 1 0.21858 0.21858 0.21541 0.21541 0.21541 D19 D39 D18 D34 D14 1 0.21541 0.21223 0.21223 0.21104 0.21104 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 -0.00309 0.00000 0.00601 2 R2 0.00346 0.00000 0.00109 0.00825 3 R3 0.00417 0.00000 0.00000 0.01410 4 R4 -0.06456 0.00309 0.00000 0.02063 5 R5 0.00000 0.00000 0.00044 0.03383 6 R6 0.57954 0.00000 0.00000 0.04122 7 R7 -0.00346 0.00000 0.00000 0.04183 8 R8 -0.00417 0.00000 0.00000 0.05339 9 R9 -0.06456 -0.00309 0.00000 0.05518 10 R10 -0.00417 0.00000 0.00000 0.06246 11 R11 -0.00346 0.00000 0.00015 0.06326 12 R12 0.06456 0.00309 0.00000 0.06477 13 R13 0.00000 0.00000 0.00000 0.06702 14 R14 0.00417 0.00000 0.00000 0.06910 15 R15 0.00346 0.00000 -0.00019 0.07243 16 R16 -0.57954 0.00000 0.00000 0.07889 17 A1 -0.02177 -0.00971 0.00035 0.07987 18 A2 -0.04675 0.01136 0.00000 0.08217 19 A3 -0.01910 0.00123 0.00000 0.08296 20 A4 0.00000 0.00000 0.00000 0.08690 21 A5 -0.00985 -0.00472 0.00000 0.09903 22 A6 0.00985 0.00472 0.00011 0.10162 23 A7 -0.10813 0.00918 0.00000 0.14930 24 A8 0.02177 0.00971 0.00000 0.14955 25 A9 0.04675 -0.01136 0.00056 0.15064 26 A10 -0.00916 -0.01410 0.00000 0.16036 27 A11 -0.04639 0.01045 0.00000 0.19283 28 A12 0.01910 -0.00123 0.00210 0.28065 29 A13 -0.10813 -0.00918 0.00000 0.36032 30 A14 -0.04639 -0.01045 0.00000 0.36032 31 A15 -0.00916 0.01410 0.00000 0.36032 32 A16 0.04675 0.01136 -0.00011 0.36032 33 A17 0.02177 -0.00971 0.00000 0.36062 34 A18 0.01910 0.00123 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.00985 -0.00472 0.00006 0.36078 37 A21 -0.00985 0.00472 0.00000 0.36369 38 A22 -0.04675 -0.01136 -0.00132 0.38159 39 A23 -0.02177 0.00971 0.00000 0.39357 40 A24 -0.01910 -0.00123 0.00000 0.41497 41 A25 0.10813 -0.00918 0.00000 0.43149 42 A26 0.00916 0.01410 -0.00083 0.45969 43 A27 0.04639 -0.01045 0.000001000.00000 44 A28 0.10813 0.00918 0.000001000.00000 45 A29 0.04639 0.01045 0.000001000.00000 46 A30 0.00916 -0.01410 0.000001000.00000 47 D1 0.01363 -0.08921 0.000001000.00000 48 D2 0.01566 -0.08823 0.000001000.00000 49 D3 -0.16585 -0.08316 0.000001000.00000 50 D4 -0.16382 -0.08219 0.000001000.00000 51 D5 -0.05474 -0.09713 0.000001000.00000 52 D6 0.01363 -0.08921 0.000001000.00000 53 D7 -0.16585 -0.08316 0.000001000.00000 54 D8 -0.05271 -0.09616 0.000001000.00000 55 D9 0.01566 -0.08823 0.000001000.00000 56 D10 -0.16382 -0.08219 0.000001000.00000 57 D11 0.00000 0.20349 0.000001000.00000 58 D12 -0.01183 0.20786 0.000001000.00000 59 D13 -0.00033 0.21104 0.000001000.00000 60 D14 0.00033 0.21104 0.000001000.00000 61 D15 -0.01150 0.21541 0.000001000.00000 62 D16 0.00000 0.21858 0.000001000.00000 63 D17 0.01183 0.20786 0.000001000.00000 64 D18 0.00000 0.21223 0.000001000.00000 65 D19 0.01150 0.21541 0.000001000.00000 66 D20 0.05474 -0.09713 0.000001000.00000 67 D21 0.05271 -0.09616 0.000001000.00000 68 D22 0.16585 -0.08316 0.000001000.00000 69 D23 0.16382 -0.08219 0.000001000.00000 70 D24 -0.01363 -0.08921 0.000001000.00000 71 D25 -0.01566 -0.08823 0.000001000.00000 72 D26 0.16585 -0.08316 0.000001000.00000 73 D27 -0.01363 -0.08921 0.000001000.00000 74 D28 0.16382 -0.08219 0.000001000.00000 75 D29 -0.01566 -0.08823 0.000001000.00000 76 D30 -0.05474 -0.09713 0.000001000.00000 77 D31 -0.05271 -0.09616 0.000001000.00000 78 D32 0.00000 0.20349 0.000001000.00000 79 D33 -0.01183 0.20786 0.000001000.00000 80 D34 -0.00033 0.21104 0.000001000.00000 81 D35 0.00033 0.21104 0.000001000.00000 82 D36 -0.01150 0.21541 0.000001000.00000 83 D37 0.00000 0.21858 0.000001000.00000 84 D38 0.01183 0.20786 0.000001000.00000 85 D39 0.00000 0.21223 0.000001000.00000 86 D40 0.01150 0.21541 0.000001000.00000 87 D41 0.05474 -0.09713 0.000001000.00000 88 D42 0.05271 -0.09616 0.000001000.00000 RFO step: Lambda0=6.008122004D-03 Lambda=-1.73897354D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01021501 RMS(Int)= 0.00014544 Iteration 2 RMS(Cart)= 0.00014470 RMS(Int)= 0.00008101 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008101 ClnCor: largest displacement from symmetrization is 4.63D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61284 -0.00012 0.00000 -0.00132 0.00119 2.61403 R2 2.03043 -0.00006 0.00000 -0.00102 -0.00102 2.02941 R3 2.02986 0.00004 0.00000 0.00002 0.00002 2.02988 R4 2.61284 -0.00012 0.00000 -0.00097 0.00119 2.61403 R5 2.03492 -0.00046 0.00000 -0.00195 -0.00197 2.03294 R6 4.00493 0.00116 0.00000 0.04528 0.04268 4.04761 R7 2.03043 -0.00006 0.00000 -0.00102 -0.00102 2.02941 R8 2.02986 0.00004 0.00000 0.00002 0.00002 2.02988 R9 2.61284 -0.00012 0.00000 -0.00132 0.00119 2.61403 R10 2.02986 0.00004 0.00000 0.00002 0.00002 2.02988 R11 2.03043 -0.00006 0.00000 -0.00102 -0.00102 2.02941 R12 2.61284 -0.00012 0.00000 -0.00097 0.00119 2.61403 R13 2.03492 -0.00046 0.00000 -0.00195 -0.00197 2.03294 R14 2.02986 0.00004 0.00000 0.00002 0.00002 2.02988 R15 2.03043 -0.00006 0.00000 -0.00102 -0.00102 2.02941 R16 4.00493 0.00116 0.00000 0.04528 0.04268 4.04761 A1 2.07303 -0.00002 0.00000 0.00293 0.00227 2.07530 A2 2.08479 0.00006 0.00000 0.00691 0.00733 2.09212 A3 1.99864 0.00003 0.00000 0.00492 0.00480 2.00345 A4 2.11653 0.00103 0.00000 0.01367 0.00609 2.12262 A5 2.05314 -0.00052 0.00000 -0.00142 0.00261 2.05574 A6 2.05314 -0.00052 0.00000 -0.00088 0.00261 2.05574 A7 1.81160 -0.00022 0.00000 -0.01080 -0.01093 1.80067 A8 2.07303 -0.00002 0.00000 0.00403 0.00227 2.07530 A9 2.08479 0.00006 0.00000 0.00562 0.00733 2.09212 A10 1.60395 -0.00022 0.00000 -0.01445 -0.01781 1.58614 A11 1.76293 0.00029 0.00000 -0.00232 0.00011 1.76304 A12 1.99864 0.00003 0.00000 0.00478 0.00480 2.00345 A13 1.81160 -0.00022 0.00000 -0.01184 -0.01093 1.80067 A14 1.76293 0.00029 0.00000 -0.00350 0.00011 1.76304 A15 1.60395 -0.00022 0.00000 -0.01285 -0.01781 1.58614 A16 2.08479 0.00006 0.00000 0.00691 0.00733 2.09212 A17 2.07303 -0.00002 0.00000 0.00293 0.00227 2.07530 A18 1.99864 0.00003 0.00000 0.00492 0.00480 2.00345 A19 2.11653 0.00103 0.00000 0.01367 0.00609 2.12262 A20 2.05314 -0.00052 0.00000 -0.00142 0.00261 2.05574 A21 2.05314 -0.00052 0.00000 -0.00088 0.00261 2.05574 A22 2.08479 0.00006 0.00000 0.00562 0.00733 2.09212 A23 2.07303 -0.00002 0.00000 0.00403 0.00227 2.07530 A24 1.99864 0.00003 0.00000 0.00478 0.00480 2.00345 A25 1.81160 -0.00022 0.00000 -0.01184 -0.01093 1.80067 A26 1.60395 -0.00022 0.00000 -0.01285 -0.01781 1.58614 A27 1.76293 0.00029 0.00000 -0.00350 0.00011 1.76304 A28 1.81160 -0.00022 0.00000 -0.01080 -0.01093 1.80067 A29 1.76293 0.00029 0.00000 -0.00232 0.00011 1.76304 A30 1.60395 -0.00022 0.00000 -0.01445 -0.01781 1.58614 D1 0.62632 -0.00028 0.00000 -0.04288 -0.04638 0.57993 D2 -2.89024 -0.00044 0.00000 -0.00930 -0.01026 -2.90050 D3 -3.06302 -0.00012 0.00000 -0.01212 -0.01538 -3.07840 D4 -0.29640 -0.00028 0.00000 0.02146 0.02074 -0.27565 D5 1.11918 -0.00012 0.00000 0.01046 0.01943 1.13861 D6 -0.62632 0.00028 0.00000 0.03279 0.04638 -0.57993 D7 3.06302 0.00012 0.00000 0.00271 0.01538 3.07840 D8 -1.64745 0.00004 0.00000 -0.02301 -0.01669 -1.66413 D9 2.89024 0.00044 0.00000 -0.00069 0.01026 2.90050 D10 0.29640 0.00028 0.00000 -0.03076 -0.02074 0.27565 D11 0.00000 0.00000 0.00000 0.01151 0.00000 0.00000 D12 2.16945 0.00011 0.00000 0.01288 0.00376 2.17320 D13 -2.09914 0.00012 0.00000 0.01451 0.00465 -2.09449 D14 2.09914 -0.00012 0.00000 0.00937 -0.00465 2.09449 D15 -2.01460 -0.00002 0.00000 0.01074 -0.00089 -2.01549 D16 0.00000 0.00000 0.00000 0.01237 0.00000 0.00000 D17 -2.16945 -0.00011 0.00000 0.01065 -0.00376 -2.17320 D18 0.00000 0.00000 0.00000 0.01201 0.00000 0.00000 D19 2.01460 0.00002 0.00000 0.01364 0.00089 2.01549 D20 -1.11918 0.00012 0.00000 -0.02145 -0.01943 -1.13861 D21 1.64745 -0.00004 0.00000 0.01213 0.01669 1.66413 D22 -3.06302 -0.00012 0.00000 -0.01212 -0.01538 -3.07840 D23 -0.29640 -0.00028 0.00000 0.02146 0.02074 -0.27565 D24 0.62632 -0.00028 0.00000 -0.04288 -0.04638 0.57993 D25 -2.89024 -0.00044 0.00000 -0.00930 -0.01026 -2.90050 D26 3.06302 0.00012 0.00000 0.00271 0.01538 3.07840 D27 -0.62632 0.00028 0.00000 0.03279 0.04638 -0.57993 D28 0.29640 0.00028 0.00000 -0.03076 -0.02074 0.27565 D29 2.89024 0.00044 0.00000 -0.00069 0.01026 2.90050 D30 -1.11918 0.00012 0.00000 -0.02145 -0.01943 -1.13861 D31 1.64745 -0.00004 0.00000 0.01213 0.01669 1.66413 D32 0.00000 0.00000 0.00000 0.01151 0.00000 0.00000 D33 -2.16945 -0.00011 0.00000 0.01065 -0.00376 -2.17320 D34 2.09914 -0.00012 0.00000 0.00937 -0.00465 2.09449 D35 -2.09914 0.00012 0.00000 0.01451 0.00465 -2.09449 D36 2.01460 0.00002 0.00000 0.01364 0.00089 2.01549 D37 0.00000 0.00000 0.00000 0.01237 0.00000 0.00000 D38 2.16945 0.00011 0.00000 0.01288 0.00376 2.17320 D39 0.00000 0.00000 0.00000 0.01201 0.00000 0.00000 D40 -2.01460 -0.00002 0.00000 0.01074 -0.00089 -2.01549 D41 1.11918 -0.00012 0.00000 0.01046 0.01943 1.13861 D42 -1.64745 0.00004 0.00000 -0.02301 -0.01669 -1.66413 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.029822 0.001800 NO RMS Displacement 0.009667 0.001200 NO Predicted change in Energy=-4.056912D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249589 1.498964 -2.337791 2 6 0 0.524521 0.183755 -2.008989 3 6 0 0.816176 -0.193357 -0.710452 4 6 0 -1.012223 0.198842 0.333998 5 6 0 -1.841980 0.691379 -0.657155 6 6 0 -1.578810 1.891163 -1.293342 7 1 0 0.204270 -0.581790 -2.693602 8 1 0 0.745645 2.283620 -1.797843 9 1 0 -0.030335 1.751650 -3.343587 10 1 0 1.344898 0.493732 -0.076682 11 1 0 0.968099 -1.230536 -0.475909 12 1 0 -1.210687 -0.763178 0.768694 13 1 0 -0.511637 0.891966 0.983840 14 1 0 -2.504772 -0.000690 -1.146096 15 1 0 -2.209120 2.219009 -2.098983 16 1 0 -1.110890 2.681855 -0.737321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383284 0.000000 3 C 2.415203 1.383284 0.000000 4 C 3.228149 2.802034 2.141901 0.000000 5 C 2.802034 2.772267 2.802034 1.383284 0.000000 6 C 2.141901 2.802034 3.228149 2.415203 1.383284 7 H 2.111444 1.075786 2.111444 3.354937 3.155189 8 H 1.073919 2.122007 2.706069 3.461379 3.245336 9 H 1.074165 2.132443 3.381277 4.110955 3.409274 10 H 2.706069 2.122007 1.073919 2.410734 3.245336 11 H 3.381277 2.132443 1.074165 2.573081 3.409274 12 H 4.110955 3.409274 2.573081 1.074165 2.132443 13 H 3.461379 3.245336 2.410734 1.073919 2.122007 14 H 3.354937 3.155189 3.354937 2.111444 1.075786 15 H 2.573081 3.409274 4.110955 3.381277 2.132443 16 H 2.410734 3.245336 3.461379 2.706069 2.122007 6 7 8 9 10 6 C 0.000000 7 H 3.354937 0.000000 8 H 2.410734 3.050582 0.000000 9 H 2.573081 2.433612 1.809547 0.000000 10 H 3.461379 3.050582 2.554447 3.761155 0.000000 11 H 4.110955 2.433612 3.761155 4.256040 1.809547 12 H 3.381277 3.744663 4.438167 4.962706 2.970774 13 H 2.706069 4.025923 3.354880 4.438167 2.174861 14 H 2.111444 3.173541 4.025923 3.744663 4.025923 15 H 1.074165 3.744663 2.970774 2.552366 4.438167 16 H 1.073919 4.025923 2.174861 2.970774 3.354880 11 12 13 14 15 11 H 0.000000 12 H 2.552366 0.000000 13 H 2.970774 1.809547 0.000000 14 H 3.744663 2.433612 3.050582 0.000000 15 H 4.962706 4.256040 3.761155 2.433612 0.000000 16 H 4.438167 3.761155 2.554447 3.050582 1.809547 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207602 1.070950 0.179049 2 6 0 0.000000 1.386133 -0.417467 3 6 0 1.207602 1.070950 0.179049 4 6 0 1.207602 -1.070950 0.179049 5 6 0 0.000000 -1.386133 -0.417467 6 6 0 -1.207602 -1.070950 0.179049 7 1 0 0.000000 1.586770 -1.474378 8 1 0 -1.277224 1.087430 1.250582 9 1 0 -2.128020 1.276183 -0.335286 10 1 0 1.277224 1.087430 1.250582 11 1 0 2.128020 1.276183 -0.335286 12 1 0 2.128020 -1.276183 -0.335286 13 1 0 1.277224 -1.087430 1.250582 14 1 0 0.000000 -1.586770 -1.474378 15 1 0 -2.128020 -1.276183 -0.335286 16 1 0 -1.277224 -1.087430 1.250582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5250244 3.7594692 2.3793327 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7134877462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602657279 A.U. after 9 cycles Convg = 0.4307D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000889155 -0.002513665 0.000849741 2 6 0.004603505 0.001962699 0.000438279 3 6 -0.001886299 0.000464669 -0.002014232 4 6 -0.000668849 0.000203521 -0.002709685 5 6 -0.001127119 0.003191941 0.003711825 6 6 0.000328295 -0.002774813 0.000154288 7 1 -0.001378660 -0.000019456 0.000459772 8 1 0.000542652 -0.000141978 -0.000286466 9 1 0.000410947 -0.000355050 0.000115684 10 1 0.000526808 -0.000094657 -0.000331970 11 1 0.000212419 0.000237925 -0.000454522 12 1 -0.000401173 0.000369543 -0.000104015 13 1 -0.000546913 0.000135660 0.000281379 14 1 0.001007257 -0.000531245 -0.000903152 15 1 -0.000202645 -0.000223432 0.000466190 16 1 -0.000531069 0.000088339 0.000326883 ------------------------------------------------------------------- Cartesian Forces: Max 0.004603505 RMS 0.001360474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002750826 RMS 0.000695884 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 Eigenvalues --- 0.00601 0.01244 0.01428 0.01792 0.02037 Eigenvalues --- 0.04095 0.04138 0.05277 0.05549 0.06288 Eigenvalues --- 0.06312 0.06444 0.06625 0.06872 0.07345 Eigenvalues --- 0.07866 0.08042 0.08184 0.08295 0.08725 Eigenvalues --- 0.09816 0.10061 0.14823 0.15115 0.15130 Eigenvalues --- 0.15864 0.19215 0.27072 0.36031 0.36032 Eigenvalues --- 0.36032 0.36032 0.36062 0.36062 0.36062 Eigenvalues --- 0.36084 0.36369 0.37908 0.39369 0.41493 Eigenvalues --- 0.43189 0.459041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D37 D16 D36 D19 D40 1 0.21891 0.21891 0.21562 0.21562 0.21562 D15 D39 D18 D34 D14 1 0.21562 0.21232 0.21232 0.21104 0.21104 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06468 -0.00310 0.00000 0.00601 2 R2 0.00346 0.00000 0.00093 0.01244 3 R3 0.00417 0.00000 0.00000 0.01428 4 R4 -0.06468 0.00310 0.00052 0.01792 5 R5 0.00000 0.00000 0.00000 0.02037 6 R6 0.57928 0.00000 0.00000 0.04095 7 R7 -0.00346 0.00000 0.00000 0.04138 8 R8 -0.00417 0.00000 0.00000 0.05277 9 R9 -0.06468 -0.00310 0.00000 0.05549 10 R10 -0.00417 0.00000 -0.00093 0.06288 11 R11 -0.00346 0.00000 0.00000 0.06312 12 R12 0.06468 0.00310 0.00000 0.06444 13 R13 0.00000 0.00000 0.00000 0.06625 14 R14 0.00417 0.00000 0.00000 0.06872 15 R15 0.00346 0.00000 0.00075 0.07345 16 R16 -0.57928 0.00000 0.00000 0.07866 17 A1 -0.01926 -0.01006 -0.00040 0.08042 18 A2 -0.04544 0.01151 0.00000 0.08184 19 A3 -0.01764 0.00124 0.00000 0.08295 20 A4 0.00000 0.00000 0.00000 0.08725 21 A5 -0.01031 -0.00425 0.00000 0.09816 22 A6 0.01031 0.00425 0.00106 0.10061 23 A7 -0.10800 0.00924 0.00176 0.14823 24 A8 0.01926 0.01006 0.00000 0.15115 25 A9 0.04544 -0.01151 0.00000 0.15130 26 A10 -0.00918 -0.01429 0.00000 0.15864 27 A11 -0.04566 0.01061 0.00000 0.19215 28 A12 0.01764 -0.00124 0.00059 0.27072 29 A13 -0.10800 -0.00924 -0.00008 0.36031 30 A14 -0.04566 -0.01061 0.00000 0.36032 31 A15 -0.00918 0.01429 0.00000 0.36032 32 A16 0.04544 0.01151 0.00000 0.36032 33 A17 0.01926 -0.01006 0.00000 0.36062 34 A18 0.01764 0.00124 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01031 -0.00425 -0.00049 0.36084 37 A21 -0.01031 0.00425 0.00000 0.36369 38 A22 -0.04544 -0.01151 0.00057 0.37908 39 A23 -0.01926 0.01006 0.00000 0.39369 40 A24 -0.01764 -0.00124 0.00000 0.41493 41 A25 0.10800 -0.00924 0.00000 0.43189 42 A26 0.00918 0.01429 -0.00590 0.45904 43 A27 0.04566 -0.01061 0.000001000.00000 44 A28 0.10800 0.00924 0.000001000.00000 45 A29 0.04566 0.01061 0.000001000.00000 46 A30 0.00918 -0.01429 0.000001000.00000 47 D1 0.01401 -0.08891 0.000001000.00000 48 D2 0.01592 -0.08812 0.000001000.00000 49 D3 -0.16649 -0.08287 0.000001000.00000 50 D4 -0.16458 -0.08208 0.000001000.00000 51 D5 -0.05479 -0.09717 0.000001000.00000 52 D6 0.01401 -0.08891 0.000001000.00000 53 D7 -0.16649 -0.08287 0.000001000.00000 54 D8 -0.05288 -0.09638 0.000001000.00000 55 D9 0.01592 -0.08812 0.000001000.00000 56 D10 -0.16458 -0.08208 0.000001000.00000 57 D11 0.00000 0.20317 0.000001000.00000 58 D12 -0.01194 0.20775 0.000001000.00000 59 D13 -0.00093 0.21104 0.000001000.00000 60 D14 0.00093 0.21104 0.000001000.00000 61 D15 -0.01101 0.21562 0.000001000.00000 62 D16 0.00000 0.21891 0.000001000.00000 63 D17 0.01194 0.20775 0.000001000.00000 64 D18 0.00000 0.21232 0.000001000.00000 65 D19 0.01101 0.21562 0.000001000.00000 66 D20 0.05479 -0.09717 0.000001000.00000 67 D21 0.05288 -0.09638 0.000001000.00000 68 D22 0.16649 -0.08287 0.000001000.00000 69 D23 0.16458 -0.08208 0.000001000.00000 70 D24 -0.01401 -0.08891 0.000001000.00000 71 D25 -0.01592 -0.08812 0.000001000.00000 72 D26 0.16649 -0.08287 0.000001000.00000 73 D27 -0.01401 -0.08891 0.000001000.00000 74 D28 0.16458 -0.08208 0.000001000.00000 75 D29 -0.01592 -0.08812 0.000001000.00000 76 D30 -0.05479 -0.09717 0.000001000.00000 77 D31 -0.05288 -0.09638 0.000001000.00000 78 D32 0.00000 0.20317 0.000001000.00000 79 D33 -0.01194 0.20775 0.000001000.00000 80 D34 -0.00093 0.21104 0.000001000.00000 81 D35 0.00093 0.21104 0.000001000.00000 82 D36 -0.01101 0.21562 0.000001000.00000 83 D37 0.00000 0.21891 0.000001000.00000 84 D38 0.01194 0.20775 0.000001000.00000 85 D39 0.00000 0.21232 0.000001000.00000 86 D40 0.01101 0.21562 0.000001000.00000 87 D41 0.05479 -0.09717 0.000001000.00000 88 D42 0.05288 -0.09638 0.000001000.00000 RFO step: Lambda0=6.012858069D-03 Lambda=-2.16278931D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00750938 RMS(Int)= 0.00007186 Iteration 2 RMS(Cart)= 0.00005865 RMS(Int)= 0.00003445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003445 ClnCor: largest displacement from symmetrization is 1.88D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61403 -0.00275 0.00000 -0.00260 -0.00158 2.61245 R2 2.02941 0.00000 0.00000 0.00042 0.00042 2.02983 R3 2.02988 -0.00030 0.00000 -0.00027 -0.00027 2.02961 R4 2.61403 -0.00275 0.00000 -0.00246 -0.00158 2.61245 R5 2.03294 0.00013 0.00000 0.00108 0.00107 2.03401 R6 4.04761 0.00125 0.00000 -0.01402 -0.01507 4.03253 R7 2.02941 0.00000 0.00000 0.00042 0.00042 2.02983 R8 2.02988 -0.00030 0.00000 -0.00027 -0.00027 2.02961 R9 2.61403 -0.00275 0.00000 -0.00260 -0.00158 2.61245 R10 2.02988 -0.00030 0.00000 -0.00027 -0.00027 2.02961 R11 2.02941 0.00000 0.00000 0.00042 0.00042 2.02983 R12 2.61403 -0.00275 0.00000 -0.00246 -0.00158 2.61245 R13 2.03294 0.00013 0.00000 0.00108 0.00107 2.03401 R14 2.02988 -0.00030 0.00000 -0.00027 -0.00027 2.02961 R15 2.02941 0.00000 0.00000 0.00042 0.00042 2.02983 R16 4.04761 0.00125 0.00000 -0.01402 -0.01507 4.03253 A1 2.07530 -0.00012 0.00000 -0.00137 -0.00161 2.07369 A2 2.09212 -0.00029 0.00000 -0.00334 -0.00314 2.08898 A3 2.00345 0.00006 0.00000 -0.00159 -0.00161 2.00183 A4 2.12262 -0.00010 0.00000 -0.00257 -0.00567 2.11695 A5 2.05574 -0.00009 0.00000 -0.00284 -0.00125 2.05449 A6 2.05574 -0.00009 0.00000 -0.00264 -0.00125 2.05449 A7 1.80067 0.00023 0.00000 0.00392 0.00385 1.80452 A8 2.07530 -0.00012 0.00000 -0.00091 -0.00161 2.07369 A9 2.09212 -0.00029 0.00000 -0.00387 -0.00314 2.08898 A10 1.58614 0.00031 0.00000 0.01098 0.00962 1.59576 A11 1.76304 0.00017 0.00000 -0.00147 -0.00049 1.76255 A12 2.00345 0.00006 0.00000 -0.00165 -0.00161 2.00183 A13 1.80067 0.00023 0.00000 0.00350 0.00385 1.80452 A14 1.76304 0.00017 0.00000 -0.00196 -0.00049 1.76255 A15 1.58614 0.00031 0.00000 0.01164 0.00962 1.59576 A16 2.09212 -0.00029 0.00000 -0.00334 -0.00314 2.08898 A17 2.07530 -0.00012 0.00000 -0.00137 -0.00161 2.07369 A18 2.00345 0.00006 0.00000 -0.00159 -0.00161 2.00183 A19 2.12262 -0.00010 0.00000 -0.00257 -0.00567 2.11695 A20 2.05574 -0.00009 0.00000 -0.00284 -0.00125 2.05449 A21 2.05574 -0.00009 0.00000 -0.00264 -0.00125 2.05449 A22 2.09212 -0.00029 0.00000 -0.00387 -0.00314 2.08898 A23 2.07530 -0.00012 0.00000 -0.00091 -0.00161 2.07369 A24 2.00345 0.00006 0.00000 -0.00165 -0.00161 2.00183 A25 1.80067 0.00023 0.00000 0.00350 0.00385 1.80452 A26 1.58614 0.00031 0.00000 0.01164 0.00962 1.59576 A27 1.76304 0.00017 0.00000 -0.00196 -0.00049 1.76255 A28 1.80067 0.00023 0.00000 0.00392 0.00385 1.80452 A29 1.76304 0.00017 0.00000 -0.00147 -0.00049 1.76255 A30 1.58614 0.00031 0.00000 0.01098 0.00962 1.59576 D1 0.57993 0.00090 0.00000 0.01952 0.01810 0.59804 D2 -2.90050 -0.00004 0.00000 -0.00788 -0.00829 -2.90879 D3 -3.07840 0.00019 0.00000 0.00563 0.00430 -3.07410 D4 -0.27565 -0.00075 0.00000 -0.02177 -0.02209 -0.29775 D5 1.13861 -0.00043 0.00000 -0.00857 -0.00492 1.13370 D6 -0.57993 -0.00090 0.00000 -0.02363 -0.01810 -0.59804 D7 3.07840 -0.00019 0.00000 -0.00946 -0.00430 3.07410 D8 -1.66413 0.00051 0.00000 0.01887 0.02147 -1.64266 D9 2.90050 0.00004 0.00000 0.00381 0.00829 2.90879 D10 0.27565 0.00075 0.00000 0.01798 0.02209 0.29775 D11 0.00000 0.00000 0.00000 0.00469 0.00000 0.00000 D12 2.17320 -0.00015 0.00000 0.00158 -0.00213 2.17107 D13 -2.09449 0.00000 0.00000 0.00233 -0.00167 -2.09616 D14 2.09449 0.00000 0.00000 0.00741 0.00167 2.09616 D15 -2.01549 -0.00015 0.00000 0.00430 -0.00046 -2.01595 D16 0.00000 0.00000 0.00000 0.00505 0.00000 0.00000 D17 -2.17320 0.00015 0.00000 0.00801 0.00213 -2.17107 D18 0.00000 0.00000 0.00000 0.00490 0.00000 0.00000 D19 2.01549 0.00015 0.00000 0.00565 0.00046 2.01595 D20 -1.13861 0.00043 0.00000 0.00408 0.00492 -1.13370 D21 1.66413 -0.00051 0.00000 -0.02332 -0.02147 1.64266 D22 -3.07840 0.00019 0.00000 0.00563 0.00430 -3.07410 D23 -0.27565 -0.00075 0.00000 -0.02177 -0.02209 -0.29775 D24 0.57993 0.00090 0.00000 0.01952 0.01810 0.59804 D25 -2.90050 -0.00004 0.00000 -0.00788 -0.00829 -2.90879 D26 3.07840 -0.00019 0.00000 -0.00946 -0.00430 3.07410 D27 -0.57993 -0.00090 0.00000 -0.02363 -0.01810 -0.59804 D28 0.27565 0.00075 0.00000 0.01798 0.02209 0.29775 D29 2.90050 0.00004 0.00000 0.00381 0.00829 2.90879 D30 -1.13861 0.00043 0.00000 0.00408 0.00492 -1.13370 D31 1.66413 -0.00051 0.00000 -0.02332 -0.02147 1.64266 D32 0.00000 0.00000 0.00000 0.00469 0.00000 0.00000 D33 -2.17320 0.00015 0.00000 0.00801 0.00213 -2.17107 D34 2.09449 0.00000 0.00000 0.00741 0.00167 2.09616 D35 -2.09449 0.00000 0.00000 0.00233 -0.00167 -2.09616 D36 2.01549 0.00015 0.00000 0.00565 0.00046 2.01595 D37 0.00000 0.00000 0.00000 0.00505 0.00000 0.00000 D38 2.17320 -0.00015 0.00000 0.00158 -0.00213 2.17107 D39 0.00000 0.00000 0.00000 0.00490 0.00000 0.00000 D40 -2.01549 -0.00015 0.00000 0.00430 -0.00046 -2.01595 D41 1.13861 -0.00043 0.00000 -0.00857 -0.00492 1.13370 D42 -1.66413 0.00051 0.00000 0.01887 0.02147 -1.64266 Item Value Threshold Converged? Maximum Force 0.002751 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.028891 0.001800 NO RMS Displacement 0.006702 0.001200 NO Predicted change in Energy=-1.005051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248293 1.500048 -2.332288 2 6 0 0.526518 0.185257 -2.008122 3 6 0 0.813640 -0.188566 -0.708512 4 6 0 -1.007950 0.202172 0.332048 5 6 0 -1.841702 0.693250 -0.655306 6 6 0 -1.573297 1.890787 -1.291728 7 1 0 0.188982 -0.579627 -2.686030 8 1 0 0.753092 2.283033 -1.797599 9 1 0 -0.032307 1.752071 -3.337907 10 1 0 1.351255 0.496400 -0.079569 11 1 0 0.964686 -1.225814 -0.474366 12 1 0 -1.206365 -0.760115 0.765819 13 1 0 -0.516114 0.896958 0.987142 14 1 0 -2.490799 -0.004804 -1.155239 15 1 0 -2.203358 2.217770 -2.097722 16 1 0 -1.114276 2.683591 -0.730888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382450 0.000000 3 C 2.409914 1.382450 0.000000 4 C 3.218900 2.798441 2.133924 0.000000 5 C 2.798441 2.774281 2.798441 1.382450 0.000000 6 C 2.133924 2.798441 3.218900 2.409914 1.382450 7 H 2.110380 1.076354 2.110380 3.339558 3.141294 8 H 1.074141 2.120452 2.701588 3.459284 3.250416 9 H 1.074021 2.129676 3.375710 4.101541 3.404608 10 H 2.701588 2.120452 1.074141 2.412851 3.250416 11 H 3.375710 2.129676 1.074021 2.565295 3.404608 12 H 4.101541 3.404608 2.565295 1.074021 2.129676 13 H 3.459284 3.250416 2.412851 1.074141 2.120452 14 H 3.339558 3.141294 3.339558 2.110380 1.076354 15 H 2.565295 3.404608 4.101541 3.375710 2.129676 16 H 2.412851 3.250416 3.459284 2.701588 2.120452 6 7 8 9 10 6 C 0.000000 7 H 3.339558 0.000000 8 H 2.412851 3.049976 0.000000 9 H 2.565295 2.431199 1.808680 0.000000 10 H 3.459284 3.049976 2.549800 3.756025 0.000000 11 H 4.101541 2.431199 3.756025 4.249901 1.808680 12 H 3.375710 3.727577 4.435238 4.952783 2.972361 13 H 2.701588 4.021151 3.359593 4.435238 2.187552 14 H 2.110380 3.139262 4.021151 3.727577 4.021151 15 H 1.074021 3.727577 2.972361 2.543304 4.435238 16 H 1.074141 4.021151 2.187552 2.972361 3.359593 11 12 13 14 15 11 H 0.000000 12 H 2.543304 0.000000 13 H 2.972361 1.808680 0.000000 14 H 3.727577 2.431199 3.049976 0.000000 15 H 4.952783 4.249901 3.756025 2.431199 0.000000 16 H 4.435238 3.756025 2.549800 3.049976 1.808680 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204957 1.066962 0.179506 2 6 0 0.000000 1.387140 -0.417766 3 6 0 1.204957 1.066962 0.179506 4 6 0 1.204957 -1.066962 0.179506 5 6 0 0.000000 -1.387140 -0.417766 6 6 0 -1.204957 -1.066962 0.179506 7 1 0 0.000000 1.569631 -1.478537 8 1 0 -1.274900 1.093776 1.251032 9 1 0 -2.124951 1.271652 -0.335504 10 1 0 1.274900 1.093776 1.251032 11 1 0 2.124951 1.271652 -0.335504 12 1 0 2.124951 -1.271652 -0.335504 13 1 0 1.274900 -1.093776 1.251032 14 1 0 0.000000 -1.569631 -1.478537 15 1 0 -2.124951 -1.271652 -0.335504 16 1 0 -1.274900 -1.093776 1.251032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5388000 3.7706385 2.3886088 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9888798074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602767259 A.U. after 9 cycles Convg = 0.4878D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216695 -0.001170351 -0.000619240 2 6 0.001860440 0.001386378 0.000793993 3 6 -0.000381842 -0.000677081 -0.001093570 4 6 -0.000947427 -0.000555761 -0.000770487 5 6 0.000243478 0.001733223 0.001717662 6 6 -0.000782280 -0.001049031 -0.000296157 7 1 -0.000381277 0.000182261 0.000322287 8 1 0.000139489 -0.000035273 -0.000044923 9 1 0.000194433 -0.000051784 -0.000024092 10 1 0.000126741 0.000002803 -0.000081537 11 1 0.000163624 0.000040237 -0.000112580 12 1 -0.000155984 0.000108795 0.000069992 13 1 -0.000124973 0.000056797 0.000062252 14 1 0.000499674 -0.000006707 -0.000180945 15 1 -0.000125175 0.000016773 0.000158480 16 1 -0.000112226 0.000018721 0.000098866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860440 RMS 0.000646272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001034568 RMS 0.000329323 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 Eigenvalues --- 0.00601 0.01423 0.01427 0.01799 0.02056 Eigenvalues --- 0.04133 0.04145 0.05310 0.05538 0.06182 Eigenvalues --- 0.06285 0.06466 0.06650 0.06893 0.07350 Eigenvalues --- 0.07878 0.07995 0.08193 0.08286 0.08698 Eigenvalues --- 0.09845 0.10093 0.14979 0.14987 0.14999 Eigenvalues --- 0.15927 0.19222 0.25987 0.36029 0.36032 Eigenvalues --- 0.36032 0.36032 0.36062 0.36062 0.36062 Eigenvalues --- 0.36088 0.36369 0.37748 0.39368 0.41484 Eigenvalues --- 0.43174 0.459361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D37 D16 D36 D19 D40 1 0.21881 0.21881 0.21558 0.21558 0.21558 D15 D39 D18 D35 D13 1 0.21558 0.21234 0.21234 0.21108 0.21108 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06466 -0.00311 0.00000 0.00601 2 R2 0.00346 0.00000 0.00000 0.01423 3 R3 0.00417 0.00000 -0.00020 0.01427 4 R4 -0.06466 0.00311 -0.00003 0.01799 5 R5 0.00000 0.00000 0.00000 0.02056 6 R6 0.57922 0.00000 0.00000 0.04133 7 R7 -0.00346 0.00000 0.00000 0.04145 8 R8 -0.00417 0.00000 0.00000 0.05310 9 R9 -0.06466 -0.00311 0.00000 0.05538 10 R10 -0.00417 0.00000 0.00047 0.06182 11 R11 -0.00346 0.00000 0.00000 0.06285 12 R12 0.06466 0.00311 0.00000 0.06466 13 R13 0.00000 0.00000 0.00000 0.06650 14 R14 0.00417 0.00000 0.00000 0.06893 15 R15 0.00346 0.00000 -0.00015 0.07350 16 R16 -0.57922 0.00000 0.00000 0.07878 17 A1 -0.02044 -0.00989 0.00009 0.07995 18 A2 -0.04593 0.01147 0.00000 0.08193 19 A3 -0.01834 0.00125 0.00000 0.08286 20 A4 0.00000 0.00000 0.00000 0.08698 21 A5 -0.01009 -0.00459 0.00000 0.09845 22 A6 0.01009 0.00459 0.00043 0.10093 23 A7 -0.10806 0.00930 0.00000 0.14979 24 A8 0.02044 0.00989 0.00050 0.14987 25 A9 0.04593 -0.01147 0.00000 0.14999 26 A10 -0.00937 -0.01421 0.00000 0.15927 27 A11 -0.04584 0.01053 0.00000 0.19222 28 A12 0.01834 -0.00125 0.00211 0.25987 29 A13 -0.10806 -0.00930 0.00001 0.36029 30 A14 -0.04584 -0.01053 0.00000 0.36032 31 A15 -0.00937 0.01421 0.00000 0.36032 32 A16 0.04593 0.01147 0.00000 0.36032 33 A17 0.02044 -0.00989 0.00000 0.36062 34 A18 0.01834 0.00125 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01009 -0.00459 -0.00007 0.36088 37 A21 -0.01009 0.00459 0.00000 0.36369 38 A22 -0.04593 -0.01147 -0.00066 0.37748 39 A23 -0.02044 0.00989 0.00000 0.39368 40 A24 -0.01834 -0.00125 0.00000 0.41484 41 A25 0.10806 -0.00930 0.00000 0.43174 42 A26 0.00937 0.01421 -0.00198 0.45936 43 A27 0.04584 -0.01053 0.000001000.00000 44 A28 0.10806 0.00930 0.000001000.00000 45 A29 0.04584 0.01053 0.000001000.00000 46 A30 0.00937 -0.01421 0.000001000.00000 47 D1 0.01371 -0.08903 0.000001000.00000 48 D2 0.01574 -0.08810 0.000001000.00000 49 D3 -0.16633 -0.08289 0.000001000.00000 50 D4 -0.16431 -0.08197 0.000001000.00000 51 D5 -0.05506 -0.09710 0.000001000.00000 52 D6 0.01371 -0.08903 0.000001000.00000 53 D7 -0.16633 -0.08289 0.000001000.00000 54 D8 -0.05304 -0.09617 0.000001000.00000 55 D9 0.01574 -0.08810 0.000001000.00000 56 D10 -0.16431 -0.08197 0.000001000.00000 57 D11 0.00000 0.20334 0.000001000.00000 58 D12 -0.01172 0.20784 0.000001000.00000 59 D13 -0.00054 0.21108 0.000001000.00000 60 D14 0.00054 0.21108 0.000001000.00000 61 D15 -0.01118 0.21558 0.000001000.00000 62 D16 0.00000 0.21881 0.000001000.00000 63 D17 0.01172 0.20784 0.000001000.00000 64 D18 0.00000 0.21234 0.000001000.00000 65 D19 0.01118 0.21558 0.000001000.00000 66 D20 0.05506 -0.09710 0.000001000.00000 67 D21 0.05304 -0.09617 0.000001000.00000 68 D22 0.16633 -0.08289 0.000001000.00000 69 D23 0.16431 -0.08197 0.000001000.00000 70 D24 -0.01371 -0.08903 0.000001000.00000 71 D25 -0.01574 -0.08810 0.000001000.00000 72 D26 0.16633 -0.08289 0.000001000.00000 73 D27 -0.01371 -0.08903 0.000001000.00000 74 D28 0.16431 -0.08197 0.000001000.00000 75 D29 -0.01574 -0.08810 0.000001000.00000 76 D30 -0.05506 -0.09710 0.000001000.00000 77 D31 -0.05304 -0.09617 0.000001000.00000 78 D32 0.00000 0.20334 0.000001000.00000 79 D33 -0.01172 0.20784 0.000001000.00000 80 D34 -0.00054 0.21108 0.000001000.00000 81 D35 0.00054 0.21108 0.000001000.00000 82 D36 -0.01118 0.21558 0.000001000.00000 83 D37 0.00000 0.21881 0.000001000.00000 84 D38 0.01172 0.20784 0.000001000.00000 85 D39 0.00000 0.21234 0.000001000.00000 86 D40 0.01118 0.21558 0.000001000.00000 87 D41 0.05506 -0.09710 0.000001000.00000 88 D42 0.05304 -0.09617 0.000001000.00000 RFO step: Lambda0=6.007119000D-03 Lambda=-3.70282001D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00336294 RMS(Int)= 0.00000850 Iteration 2 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 ClnCor: largest displacement from symmetrization is 1.31D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61245 -0.00085 0.00000 -0.00114 -0.00042 2.61203 R2 2.02983 0.00002 0.00000 0.00012 0.00012 2.02995 R3 2.02961 -0.00004 0.00000 -0.00003 -0.00003 2.02958 R4 2.61245 -0.00085 0.00000 -0.00104 -0.00042 2.61203 R5 2.03401 -0.00021 0.00000 -0.00001 -0.00001 2.03400 R6 4.03253 0.00088 0.00000 0.00203 0.00129 4.03382 R7 2.02983 0.00002 0.00000 0.00012 0.00012 2.02995 R8 2.02961 -0.00004 0.00000 -0.00003 -0.00003 2.02958 R9 2.61245 -0.00085 0.00000 -0.00114 -0.00042 2.61203 R10 2.02961 -0.00004 0.00000 -0.00003 -0.00003 2.02958 R11 2.02983 0.00002 0.00000 0.00012 0.00012 2.02995 R12 2.61245 -0.00085 0.00000 -0.00104 -0.00042 2.61203 R13 2.03401 -0.00021 0.00000 -0.00001 -0.00001 2.03400 R14 2.02961 -0.00004 0.00000 -0.00003 -0.00003 2.02958 R15 2.02983 0.00002 0.00000 0.00012 0.00012 2.02995 R16 4.03253 0.00088 0.00000 0.00203 0.00129 4.03382 A1 2.07369 -0.00005 0.00000 0.00003 -0.00010 2.07359 A2 2.08898 -0.00004 0.00000 -0.00070 -0.00054 2.08844 A3 2.00183 0.00000 0.00000 -0.00028 -0.00029 2.00155 A4 2.11695 0.00103 0.00000 0.00366 0.00157 2.11852 A5 2.05449 -0.00056 0.00000 -0.00285 -0.00167 2.05282 A6 2.05449 -0.00056 0.00000 -0.00271 -0.00167 2.05282 A7 1.80452 -0.00010 0.00000 0.00045 0.00038 1.80490 A8 2.07369 -0.00005 0.00000 0.00034 -0.00010 2.07359 A9 2.08898 -0.00004 0.00000 -0.00106 -0.00054 2.08844 A10 1.59576 0.00003 0.00000 0.00153 0.00059 1.59635 A11 1.76255 0.00025 0.00000 0.00019 0.00088 1.76343 A12 2.00183 0.00000 0.00000 -0.00032 -0.00029 2.00155 A13 1.80452 -0.00010 0.00000 0.00015 0.00038 1.80490 A14 1.76255 0.00025 0.00000 -0.00015 0.00088 1.76343 A15 1.59576 0.00003 0.00000 0.00198 0.00059 1.59635 A16 2.08898 -0.00004 0.00000 -0.00070 -0.00054 2.08844 A17 2.07369 -0.00005 0.00000 0.00003 -0.00010 2.07359 A18 2.00183 0.00000 0.00000 -0.00028 -0.00029 2.00155 A19 2.11695 0.00103 0.00000 0.00366 0.00157 2.11852 A20 2.05449 -0.00056 0.00000 -0.00285 -0.00167 2.05282 A21 2.05449 -0.00056 0.00000 -0.00271 -0.00167 2.05282 A22 2.08898 -0.00004 0.00000 -0.00106 -0.00054 2.08844 A23 2.07369 -0.00005 0.00000 0.00034 -0.00010 2.07359 A24 2.00183 0.00000 0.00000 -0.00032 -0.00029 2.00155 A25 1.80452 -0.00010 0.00000 0.00015 0.00038 1.80490 A26 1.59576 0.00003 0.00000 0.00198 0.00059 1.59635 A27 1.76255 0.00025 0.00000 -0.00015 0.00088 1.76343 A28 1.80452 -0.00010 0.00000 0.00045 0.00038 1.80490 A29 1.76255 0.00025 0.00000 0.00019 0.00088 1.76343 A30 1.59576 0.00003 0.00000 0.00153 0.00059 1.59635 D1 0.59804 0.00031 0.00000 0.00353 0.00255 0.60058 D2 -2.90879 -0.00007 0.00000 -0.00292 -0.00321 -2.91200 D3 -3.07410 0.00013 0.00000 0.00148 0.00055 -3.07355 D4 -0.29775 -0.00026 0.00000 -0.00497 -0.00520 -0.30295 D5 1.13370 -0.00036 0.00000 -0.00419 -0.00166 1.13204 D6 -0.59804 -0.00031 0.00000 -0.00638 -0.00255 -0.60058 D7 3.07410 -0.00013 0.00000 -0.00414 -0.00055 3.07355 D8 -1.64266 0.00003 0.00000 0.00229 0.00410 -1.63856 D9 2.90879 0.00007 0.00000 0.00009 0.00321 2.91200 D10 0.29775 0.00026 0.00000 0.00234 0.00520 0.30295 D11 0.00000 0.00000 0.00000 0.00326 0.00000 0.00000 D12 2.17107 0.00002 0.00000 0.00249 -0.00008 2.17100 D13 -2.09616 0.00006 0.00000 0.00263 -0.00013 -2.09629 D14 2.09616 -0.00006 0.00000 0.00414 0.00013 2.09629 D15 -2.01595 -0.00003 0.00000 0.00337 0.00005 -2.01589 D16 0.00000 0.00000 0.00000 0.00351 0.00000 0.00000 D17 -2.17107 -0.00002 0.00000 0.00417 0.00008 -2.17100 D18 0.00000 0.00000 0.00000 0.00340 0.00000 0.00000 D19 2.01595 0.00003 0.00000 0.00354 -0.00005 2.01589 D20 -1.13370 0.00036 0.00000 0.00107 0.00166 -1.13204 D21 1.64266 -0.00003 0.00000 -0.00537 -0.00410 1.63856 D22 -3.07410 0.00013 0.00000 0.00148 0.00055 -3.07355 D23 -0.29775 -0.00026 0.00000 -0.00497 -0.00520 -0.30295 D24 0.59804 0.00031 0.00000 0.00353 0.00255 0.60058 D25 -2.90879 -0.00007 0.00000 -0.00292 -0.00321 -2.91200 D26 3.07410 -0.00013 0.00000 -0.00414 -0.00055 3.07355 D27 -0.59804 -0.00031 0.00000 -0.00638 -0.00255 -0.60058 D28 0.29775 0.00026 0.00000 0.00234 0.00520 0.30295 D29 2.90879 0.00007 0.00000 0.00009 0.00321 2.91200 D30 -1.13370 0.00036 0.00000 0.00107 0.00166 -1.13204 D31 1.64266 -0.00003 0.00000 -0.00537 -0.00410 1.63856 D32 0.00000 0.00000 0.00000 0.00326 0.00000 0.00000 D33 -2.17107 -0.00002 0.00000 0.00417 0.00008 -2.17100 D34 2.09616 -0.00006 0.00000 0.00414 0.00013 2.09629 D35 -2.09616 0.00006 0.00000 0.00263 -0.00013 -2.09629 D36 2.01595 0.00003 0.00000 0.00354 -0.00005 2.01589 D37 0.00000 0.00000 0.00000 0.00351 0.00000 0.00000 D38 2.17107 0.00002 0.00000 0.00249 -0.00008 2.17100 D39 0.00000 0.00000 0.00000 0.00340 0.00000 0.00000 D40 -2.01595 -0.00003 0.00000 0.00337 0.00005 -2.01589 D41 1.13370 -0.00036 0.00000 -0.00419 -0.00166 1.13204 D42 -1.64266 0.00003 0.00000 0.00229 0.00410 -1.63856 Item Value Threshold Converged? Maximum Force 0.001035 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.007137 0.001800 NO RMS Displacement 0.001967 0.001200 NO Predicted change in Energy=-1.479833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249255 1.501333 -2.331787 2 6 0 0.528626 0.187217 -2.006818 3 6 0 0.814759 -0.187754 -0.707557 4 6 0 -1.007414 0.203109 0.333336 5 6 0 -1.840968 0.695505 -0.653217 6 6 0 -1.572918 1.892196 -1.290894 7 1 0 0.187433 -0.577404 -2.683179 8 1 0 0.754272 2.285081 -1.798299 9 1 0 -0.030828 1.751988 -3.337876 10 1 0 1.353200 0.496164 -0.078072 11 1 0 0.965965 -1.225300 -0.474909 12 1 0 -1.207242 -0.759138 0.766507 13 1 0 -0.515831 0.897078 0.989588 14 1 0 -2.487022 -0.003723 -1.155431 15 1 0 -2.204035 2.218150 -2.096459 16 1 0 -1.114759 2.685995 -0.730639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382228 0.000000 3 C 2.410587 1.382228 0.000000 4 C 3.219857 2.799284 2.134607 0.000000 5 C 2.799284 2.775891 2.799284 1.382228 0.000000 6 C 2.134607 2.799284 3.219857 2.410587 1.382228 7 H 2.109134 1.076347 2.109134 3.337097 3.139340 8 H 1.074203 2.120242 2.703385 3.461504 3.251652 9 H 1.074006 2.129134 3.375825 4.102504 3.405901 10 H 2.703385 2.120242 1.074203 2.414049 3.251652 11 H 3.375825 2.129134 1.074006 2.566678 3.405901 12 H 4.102504 3.405901 2.566678 1.074006 2.129134 13 H 3.461504 3.251652 2.414049 1.074203 2.120242 14 H 3.337097 3.139340 3.337097 2.109134 1.076347 15 H 2.566678 3.405901 4.102504 3.375825 2.129134 16 H 2.414049 3.251652 3.461504 2.703385 2.120242 6 7 8 9 10 6 C 0.000000 7 H 3.337097 0.000000 8 H 2.414049 3.049285 0.000000 9 H 2.566678 2.429472 1.808553 0.000000 10 H 3.461504 3.049285 2.553061 3.757518 0.000000 11 H 4.102504 2.429472 3.757518 4.249049 1.808553 12 H 3.375825 3.725383 4.437684 4.953349 2.974047 13 H 2.703385 4.019688 3.363335 4.437684 2.189499 14 H 2.109134 3.133023 4.019688 3.725383 4.019688 15 H 1.074006 3.725383 2.974047 2.545830 4.437684 16 H 1.074203 4.019688 2.189499 2.974047 3.363335 11 12 13 14 15 11 H 0.000000 12 H 2.545830 0.000000 13 H 2.974047 1.808553 0.000000 14 H 3.725383 2.429472 3.049285 0.000000 15 H 4.953349 4.249049 3.757518 2.429472 0.000000 16 H 4.437684 3.757518 2.553061 3.049285 1.808553 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205294 1.067304 0.179182 2 6 0 0.000000 1.387946 -0.416644 3 6 0 1.205294 1.067304 0.179182 4 6 0 1.205294 -1.067304 0.179182 5 6 0 0.000000 -1.387946 -0.416644 6 6 0 -1.205294 -1.067304 0.179182 7 1 0 0.000000 1.566511 -1.478076 8 1 0 -1.276530 1.094750 1.250669 9 1 0 -2.124524 1.272915 -0.336791 10 1 0 1.276530 1.094750 1.250669 11 1 0 2.124524 1.272915 -0.336791 12 1 0 2.124524 -1.272915 -0.336791 13 1 0 1.276530 -1.094750 1.250669 14 1 0 0.000000 -1.566511 -1.478076 15 1 0 -2.124524 -1.272915 -0.336791 16 1 0 -1.276530 -1.094750 1.250669 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5380838 3.7689627 2.3870418 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9657934786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602786302 A.U. after 8 cycles Convg = 0.5419D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018259 -0.000811265 -0.000512870 2 6 0.001020010 0.001007234 0.000692320 3 6 -0.000120822 -0.000504922 -0.000807451 4 6 -0.000774795 -0.000364642 -0.000433877 5 6 0.000424705 0.001134930 0.001032380 6 6 -0.000672232 -0.000670986 -0.000139296 7 1 -0.000139620 0.000105635 0.000158465 8 1 0.000079186 -0.000020873 -0.000027789 9 1 0.000086727 -0.000022954 -0.000006205 10 1 0.000072393 -0.000000584 -0.000047299 11 1 0.000071597 0.000022238 -0.000049662 12 1 -0.000067139 0.000051998 0.000029589 13 1 -0.000072671 0.000030533 0.000035567 14 1 0.000228806 0.000026606 -0.000051994 15 1 -0.000052009 0.000006806 0.000073046 16 1 -0.000065878 0.000010244 0.000055077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134930 RMS 0.000431286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000770065 RMS 0.000226958 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 Eigenvalues --- 0.00600 0.01423 0.01653 0.02060 0.02235 Eigenvalues --- 0.04133 0.04144 0.05313 0.05538 0.06199 Eigenvalues --- 0.06285 0.06469 0.06653 0.06896 0.07372 Eigenvalues --- 0.07713 0.07876 0.08192 0.08285 0.08698 Eigenvalues --- 0.09849 0.10078 0.12292 0.14954 0.14976 Eigenvalues --- 0.15930 0.19237 0.21877 0.36026 0.36032 Eigenvalues --- 0.36032 0.36032 0.36062 0.36062 0.36062 Eigenvalues --- 0.36085 0.36369 0.37239 0.39371 0.41493 Eigenvalues --- 0.43173 0.450301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D16 D37 D19 D36 D15 1 0.21882 0.21882 0.21558 0.21558 0.21558 D40 D18 D39 D14 D34 1 0.21558 0.21234 0.21234 0.21110 0.21110 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06465 -0.00310 0.00000 0.00600 2 R2 0.00346 0.00000 0.00000 0.01423 3 R3 0.00417 0.00000 0.00010 0.01653 4 R4 -0.06465 0.00310 0.00000 0.02060 5 R5 0.00000 0.00000 -0.00022 0.02235 6 R6 0.57930 0.00000 0.00000 0.04133 7 R7 -0.00346 0.00000 0.00000 0.04144 8 R8 -0.00417 0.00000 0.00000 0.05313 9 R9 -0.06465 -0.00310 0.00000 0.05538 10 R10 -0.00417 0.00000 0.00050 0.06199 11 R11 -0.00346 0.00000 0.00000 0.06285 12 R12 0.06465 0.00310 0.00000 0.06469 13 R13 0.00000 0.00000 0.00000 0.06653 14 R14 0.00417 0.00000 0.00000 0.06896 15 R15 0.00346 0.00000 -0.00016 0.07372 16 R16 -0.57930 0.00000 -0.00028 0.07713 17 A1 -0.02056 -0.00987 0.00000 0.07876 18 A2 -0.04608 0.01144 0.00000 0.08192 19 A3 -0.01843 0.00124 0.00000 0.08285 20 A4 0.00000 0.00000 0.00000 0.08698 21 A5 -0.00999 -0.00465 0.00000 0.09849 22 A6 0.00999 0.00465 0.00047 0.10078 23 A7 -0.10810 0.00926 0.00074 0.12292 24 A8 0.02056 0.00987 0.00000 0.14954 25 A9 0.04608 -0.01144 0.00000 0.14976 26 A10 -0.00929 -0.01420 0.00000 0.15930 27 A11 -0.04595 0.01053 0.00000 0.19237 28 A12 0.01843 -0.00124 0.00141 0.21877 29 A13 -0.10810 -0.00926 0.00000 0.36026 30 A14 -0.04595 -0.01053 0.00000 0.36032 31 A15 -0.00929 0.01420 0.00000 0.36032 32 A16 0.04608 0.01144 0.00000 0.36032 33 A17 0.02056 -0.00987 0.00000 0.36062 34 A18 0.01843 0.00124 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.00999 -0.00465 -0.00003 0.36085 37 A21 -0.00999 0.00465 0.00000 0.36369 38 A22 -0.04608 -0.01144 -0.00034 0.37239 39 A23 -0.02056 0.00987 0.00000 0.39371 40 A24 -0.01843 -0.00124 0.00000 0.41493 41 A25 0.10810 -0.00926 0.00000 0.43173 42 A26 0.00929 0.01420 -0.00112 0.45030 43 A27 0.04595 -0.01053 0.000001000.00000 44 A28 0.10810 0.00926 0.000001000.00000 45 A29 0.04595 0.01053 0.000001000.00000 46 A30 0.00929 -0.01420 0.000001000.00000 47 D1 0.01373 -0.08900 0.000001000.00000 48 D2 0.01576 -0.08805 0.000001000.00000 49 D3 -0.16626 -0.08290 0.000001000.00000 50 D4 -0.16422 -0.08196 0.000001000.00000 51 D5 -0.05494 -0.09707 0.000001000.00000 52 D6 0.01373 -0.08900 0.000001000.00000 53 D7 -0.16626 -0.08290 0.000001000.00000 54 D8 -0.05290 -0.09613 0.000001000.00000 55 D9 0.01576 -0.08805 0.000001000.00000 56 D10 -0.16422 -0.08196 0.000001000.00000 57 D11 0.00000 0.20339 0.000001000.00000 58 D12 -0.01179 0.20787 0.000001000.00000 59 D13 -0.00057 0.21110 0.000001000.00000 60 D14 0.00057 0.21110 0.000001000.00000 61 D15 -0.01122 0.21558 0.000001000.00000 62 D16 0.00000 0.21882 0.000001000.00000 63 D17 0.01179 0.20787 0.000001000.00000 64 D18 0.00000 0.21234 0.000001000.00000 65 D19 0.01122 0.21558 0.000001000.00000 66 D20 0.05494 -0.09707 0.000001000.00000 67 D21 0.05290 -0.09613 0.000001000.00000 68 D22 0.16626 -0.08290 0.000001000.00000 69 D23 0.16422 -0.08196 0.000001000.00000 70 D24 -0.01373 -0.08900 0.000001000.00000 71 D25 -0.01576 -0.08805 0.000001000.00000 72 D26 0.16626 -0.08290 0.000001000.00000 73 D27 -0.01373 -0.08900 0.000001000.00000 74 D28 0.16422 -0.08196 0.000001000.00000 75 D29 -0.01576 -0.08805 0.000001000.00000 76 D30 -0.05494 -0.09707 0.000001000.00000 77 D31 -0.05290 -0.09613 0.000001000.00000 78 D32 0.00000 0.20339 0.000001000.00000 79 D33 -0.01179 0.20787 0.000001000.00000 80 D34 -0.00057 0.21110 0.000001000.00000 81 D35 0.00057 0.21110 0.000001000.00000 82 D36 -0.01122 0.21558 0.000001000.00000 83 D37 0.00000 0.21882 0.000001000.00000 84 D38 0.01179 0.20787 0.000001000.00000 85 D39 0.00000 0.21234 0.000001000.00000 86 D40 0.01122 0.21558 0.000001000.00000 87 D41 0.05494 -0.09707 0.000001000.00000 88 D42 0.05290 -0.09613 0.000001000.00000 RFO step: Lambda0=6.003924004D-03 Lambda=-2.69980593D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00306112 RMS(Int)= 0.00000532 Iteration 2 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 ClnCor: largest displacement from symmetrization is 1.02D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61203 -0.00057 0.00000 -0.00120 -0.00064 2.61139 R2 2.02995 0.00001 0.00000 0.00007 0.00007 2.03002 R3 2.02958 -0.00002 0.00000 -0.00007 -0.00007 2.02950 R4 2.61203 -0.00057 0.00000 -0.00112 -0.00064 2.61139 R5 2.03400 -0.00013 0.00000 0.00003 0.00003 2.03403 R6 4.03382 0.00062 0.00000 0.00695 0.00638 4.04020 R7 2.02995 0.00001 0.00000 0.00007 0.00007 2.03002 R8 2.02958 -0.00002 0.00000 -0.00007 -0.00007 2.02950 R9 2.61203 -0.00057 0.00000 -0.00120 -0.00064 2.61139 R10 2.02958 -0.00002 0.00000 -0.00007 -0.00007 2.02950 R11 2.02995 0.00001 0.00000 0.00007 0.00007 2.03002 R12 2.61203 -0.00057 0.00000 -0.00112 -0.00064 2.61139 R13 2.03400 -0.00013 0.00000 0.00003 0.00003 2.03403 R14 2.02958 -0.00002 0.00000 -0.00007 -0.00007 2.02950 R15 2.02995 0.00001 0.00000 0.00007 0.00007 2.03002 R16 4.03382 0.00062 0.00000 0.00695 0.00638 4.04020 A1 2.07359 -0.00002 0.00000 0.00035 0.00025 2.07384 A2 2.08844 -0.00001 0.00000 -0.00034 -0.00022 2.08821 A3 2.00155 0.00000 0.00000 -0.00002 -0.00002 2.00153 A4 2.11852 0.00077 0.00000 0.00413 0.00250 2.12102 A5 2.05282 -0.00040 0.00000 -0.00279 -0.00187 2.05096 A6 2.05282 -0.00040 0.00000 -0.00267 -0.00187 2.05096 A7 1.80490 -0.00009 0.00000 -0.00019 -0.00025 1.80466 A8 2.07359 -0.00002 0.00000 0.00059 0.00025 2.07384 A9 2.08844 -0.00001 0.00000 -0.00062 -0.00022 2.08821 A10 1.59635 0.00000 0.00000 -0.00037 -0.00110 1.59525 A11 1.76343 0.00016 0.00000 0.00077 0.00131 1.76473 A12 2.00155 0.00000 0.00000 -0.00005 -0.00002 2.00153 A13 1.80490 -0.00009 0.00000 -0.00043 -0.00025 1.80466 A14 1.76343 0.00016 0.00000 0.00051 0.00131 1.76473 A15 1.59635 0.00000 0.00000 -0.00002 -0.00110 1.59525 A16 2.08844 -0.00001 0.00000 -0.00034 -0.00022 2.08821 A17 2.07359 -0.00002 0.00000 0.00035 0.00025 2.07384 A18 2.00155 0.00000 0.00000 -0.00002 -0.00002 2.00153 A19 2.11852 0.00077 0.00000 0.00413 0.00250 2.12102 A20 2.05282 -0.00040 0.00000 -0.00279 -0.00187 2.05096 A21 2.05282 -0.00040 0.00000 -0.00267 -0.00187 2.05096 A22 2.08844 -0.00001 0.00000 -0.00062 -0.00022 2.08821 A23 2.07359 -0.00002 0.00000 0.00059 0.00025 2.07384 A24 2.00155 0.00000 0.00000 -0.00005 -0.00002 2.00153 A25 1.80490 -0.00009 0.00000 -0.00043 -0.00025 1.80466 A26 1.59635 0.00000 0.00000 -0.00002 -0.00110 1.59525 A27 1.76343 0.00016 0.00000 0.00051 0.00131 1.76473 A28 1.80490 -0.00009 0.00000 -0.00019 -0.00025 1.80466 A29 1.76343 0.00016 0.00000 0.00077 0.00131 1.76473 A30 1.59635 0.00000 0.00000 -0.00037 -0.00110 1.59525 D1 0.60058 0.00018 0.00000 0.00026 -0.00051 0.60008 D2 -2.91200 -0.00003 0.00000 -0.00440 -0.00463 -2.91663 D3 -3.07355 0.00010 0.00000 0.00024 -0.00048 -3.07404 D4 -0.30295 -0.00011 0.00000 -0.00442 -0.00461 -0.30755 D5 1.13204 -0.00024 0.00000 -0.00283 -0.00086 1.13118 D6 -0.60058 -0.00018 0.00000 -0.00248 0.00051 -0.60008 D7 3.07355 -0.00010 0.00000 -0.00231 0.00048 3.07404 D8 -1.63856 -0.00003 0.00000 0.00185 0.00326 -1.63530 D9 2.91200 0.00003 0.00000 0.00221 0.00463 2.91663 D10 0.30295 0.00011 0.00000 0.00238 0.00461 0.30755 D11 0.00000 0.00000 0.00000 0.00253 0.00000 0.00000 D12 2.17100 0.00002 0.00000 0.00221 0.00021 2.17121 D13 -2.09629 0.00004 0.00000 0.00225 0.00010 -2.09619 D14 2.09629 -0.00004 0.00000 0.00301 -0.00010 2.09619 D15 -2.01589 -0.00002 0.00000 0.00268 0.00011 -2.01579 D16 0.00000 0.00000 0.00000 0.00273 0.00000 0.00000 D17 -2.17100 -0.00002 0.00000 0.00297 -0.00021 -2.17121 D18 0.00000 0.00000 0.00000 0.00265 0.00000 0.00000 D19 2.01589 0.00002 0.00000 0.00269 -0.00011 2.01579 D20 -1.13204 0.00024 0.00000 0.00041 0.00086 -1.13118 D21 1.63856 0.00003 0.00000 -0.00425 -0.00326 1.63530 D22 -3.07355 0.00010 0.00000 0.00024 -0.00048 -3.07404 D23 -0.30295 -0.00011 0.00000 -0.00442 -0.00461 -0.30755 D24 0.60058 0.00018 0.00000 0.00026 -0.00051 0.60008 D25 -2.91200 -0.00003 0.00000 -0.00440 -0.00463 -2.91663 D26 3.07355 -0.00010 0.00000 -0.00231 0.00048 3.07404 D27 -0.60058 -0.00018 0.00000 -0.00248 0.00051 -0.60008 D28 0.30295 0.00011 0.00000 0.00238 0.00461 0.30755 D29 2.91200 0.00003 0.00000 0.00221 0.00463 2.91663 D30 -1.13204 0.00024 0.00000 0.00041 0.00086 -1.13118 D31 1.63856 0.00003 0.00000 -0.00425 -0.00326 1.63530 D32 0.00000 0.00000 0.00000 0.00253 0.00000 0.00000 D33 -2.17100 -0.00002 0.00000 0.00297 -0.00021 -2.17121 D34 2.09629 -0.00004 0.00000 0.00301 -0.00010 2.09619 D35 -2.09629 0.00004 0.00000 0.00225 0.00010 -2.09619 D36 2.01589 0.00002 0.00000 0.00269 -0.00011 2.01579 D37 0.00000 0.00000 0.00000 0.00273 0.00000 0.00000 D38 2.17100 0.00002 0.00000 0.00221 0.00021 2.17121 D39 0.00000 0.00000 0.00000 0.00265 0.00000 0.00000 D40 -2.01589 -0.00002 0.00000 0.00268 0.00011 -2.01579 D41 1.13204 -0.00024 0.00000 -0.00283 -0.00086 1.13118 D42 -1.63856 -0.00003 0.00000 0.00185 0.00326 -1.63530 Item Value Threshold Converged? Maximum Force 0.000770 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.005524 0.001800 NO RMS Displacement 0.002156 0.001200 NO Predicted change in Energy=-1.132822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251100 1.502200 -2.332341 2 6 0 0.531031 0.188935 -2.005869 3 6 0 0.816862 -0.187655 -0.707373 4 6 0 -1.008191 0.203826 0.335166 5 6 0 -1.840742 0.697690 -0.651024 6 6 0 -1.573953 1.893681 -1.289803 7 1 0 0.186585 -0.575461 -2.680863 8 1 0 0.754797 2.287055 -1.799161 9 1 0 -0.028016 1.751434 -3.339010 10 1 0 1.354589 0.495558 -0.076454 11 1 0 0.968644 -1.225457 -0.476426 12 1 0 -1.209779 -0.758176 0.767970 13 1 0 -0.515308 0.896659 0.991701 14 1 0 -2.484099 -0.002589 -1.155268 15 1 0 -2.206439 2.218714 -2.094614 16 1 0 -1.115099 2.688155 -0.731006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381887 0.000000 3 C 2.411684 1.381887 0.000000 4 C 3.222915 2.801762 2.137981 0.000000 5 C 2.801762 2.778443 2.801762 1.381887 0.000000 6 C 2.137981 2.801762 3.222915 2.411684 1.381887 7 H 2.107678 1.076365 2.107678 3.336346 3.138664 8 H 1.074239 2.120120 2.705558 3.464581 3.252864 9 H 1.073967 2.128662 3.376300 4.105533 3.409050 10 H 2.705558 2.120120 1.074239 2.416043 3.252864 11 H 3.376300 2.128662 1.073967 2.570876 3.409050 12 H 4.105533 3.409050 2.570876 1.073967 2.128662 13 H 3.464581 3.252864 2.416043 1.074239 2.120120 14 H 3.336346 3.138664 3.336346 2.107678 1.076365 15 H 2.570876 3.409050 4.105533 3.376300 2.128662 16 H 2.416043 3.252864 3.464581 2.705558 2.120120 6 7 8 9 10 6 C 0.000000 7 H 3.336346 0.000000 8 H 2.416043 3.048649 0.000000 9 H 2.570876 2.427684 1.808542 0.000000 10 H 3.464581 3.048649 2.556742 3.759401 0.000000 11 H 4.105533 2.427684 3.759401 4.248482 1.808542 12 H 3.376300 3.725274 4.441076 4.956006 2.976724 13 H 2.705558 4.018397 3.366790 4.441076 2.190513 14 H 2.107678 3.128606 4.018397 3.725274 4.018397 15 H 1.073967 3.725274 2.976724 2.551940 4.441076 16 H 1.074239 4.018397 2.190513 2.976724 3.366790 11 12 13 14 15 11 H 0.000000 12 H 2.551940 0.000000 13 H 2.976724 1.808542 0.000000 14 H 3.725274 2.427684 3.048649 0.000000 15 H 4.956006 4.248482 3.759401 2.427684 0.000000 16 H 4.441076 3.759401 2.556742 3.048649 1.808542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205842 1.068990 0.178772 2 6 0 0.000000 1.389221 -0.415373 3 6 0 1.205842 1.068990 0.178772 4 6 0 1.205842 -1.068990 0.178772 5 6 0 0.000000 -1.389221 -0.415373 6 6 0 -1.205842 -1.068990 0.178772 7 1 0 0.000000 1.564303 -1.477402 8 1 0 -1.278371 1.095257 1.250238 9 1 0 -2.124241 1.275970 -0.338054 10 1 0 1.278371 1.095257 1.250238 11 1 0 2.124241 1.275970 -0.338054 12 1 0 2.124241 -1.275970 -0.338054 13 1 0 1.278371 -1.095257 1.250238 14 1 0 0.000000 -1.564303 -1.477402 15 1 0 -2.124241 -1.275970 -0.338054 16 1 0 -1.278371 -1.095257 1.250238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5364415 3.7621540 2.3830178 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8800262227 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602798241 A.U. after 8 cycles Convg = 0.5956D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038713 -0.000404494 -0.000225835 2 6 0.000154958 0.000551089 0.000519143 3 6 -0.000027134 -0.000207818 -0.000414959 4 6 -0.000398015 -0.000128263 -0.000203098 5 6 0.000533596 0.000469870 0.000302851 6 6 -0.000332168 -0.000324939 -0.000013974 7 1 0.000129988 0.000033211 -0.000010720 8 1 0.000079105 -0.000021599 -0.000051892 9 1 -0.000061436 -0.000001041 0.000024599 10 1 0.000079702 -0.000023383 -0.000050177 11 1 -0.000062793 0.000003012 0.000020703 12 1 0.000046897 -0.000020517 -0.000041956 13 1 -0.000085537 0.000012062 0.000044214 14 1 -0.000057997 0.000073535 0.000096664 15 1 0.000048254 -0.000024570 -0.000038059 16 1 -0.000086134 0.000013845 0.000042498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551089 RMS 0.000211656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000402982 RMS 0.000111585 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 Eigenvalues --- 0.00600 0.01424 0.01643 0.01852 0.02063 Eigenvalues --- 0.04133 0.04136 0.05311 0.05540 0.06267 Eigenvalues --- 0.06291 0.06470 0.06650 0.06897 0.07326 Eigenvalues --- 0.07392 0.07871 0.08188 0.08286 0.08703 Eigenvalues --- 0.09847 0.10069 0.10425 0.14940 0.14963 Eigenvalues --- 0.15923 0.19251 0.20430 0.36023 0.36032 Eigenvalues --- 0.36032 0.36032 0.36062 0.36062 0.36062 Eigenvalues --- 0.36084 0.36369 0.37041 0.39378 0.41504 Eigenvalues --- 0.43175 0.447811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D37 D16 D36 D19 D40 1 0.21885 0.21885 0.21560 0.21560 0.21560 D15 D39 D18 D34 D14 1 0.21560 0.21234 0.21234 0.21116 0.21116 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06464 -0.00309 0.00000 0.00600 2 R2 0.00346 0.00000 0.00000 0.01424 3 R3 0.00417 0.00000 0.00005 0.01643 4 R4 -0.06464 0.00309 0.00017 0.01852 5 R5 0.00000 0.00000 0.00000 0.02063 6 R6 0.57938 0.00000 0.00000 0.04133 7 R7 -0.00346 0.00000 0.00000 0.04136 8 R8 -0.00417 0.00000 0.00000 0.05311 9 R9 -0.06464 -0.00309 0.00000 0.05540 10 R10 -0.00417 0.00000 0.00018 0.06267 11 R11 -0.00346 0.00000 0.00000 0.06291 12 R12 0.06464 0.00309 0.00000 0.06470 13 R13 0.00000 0.00000 0.00000 0.06650 14 R14 0.00417 0.00000 0.00000 0.06897 15 R15 0.00346 0.00000 -0.00019 0.07326 16 R16 -0.57938 0.00000 0.00014 0.07392 17 A1 -0.02048 -0.00987 0.00000 0.07871 18 A2 -0.04617 0.01141 0.00000 0.08188 19 A3 -0.01841 0.00124 0.00000 0.08286 20 A4 0.00000 0.00000 0.00000 0.08703 21 A5 -0.00991 -0.00469 0.00000 0.09847 22 A6 0.00991 0.00469 0.00035 0.10069 23 A7 -0.10814 0.00921 0.00009 0.10425 24 A8 0.02048 0.00987 0.00000 0.14940 25 A9 0.04617 -0.01141 0.00000 0.14963 26 A10 -0.00917 -0.01420 0.00000 0.15923 27 A11 -0.04604 0.01053 0.00000 0.19251 28 A12 0.01841 -0.00124 0.00071 0.20430 29 A13 -0.10814 -0.00921 -0.00001 0.36023 30 A14 -0.04604 -0.01053 0.00000 0.36032 31 A15 -0.00917 0.01420 0.00000 0.36032 32 A16 0.04617 0.01141 0.00000 0.36032 33 A17 0.02048 -0.00987 0.00000 0.36062 34 A18 0.01841 0.00124 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.00991 -0.00469 0.00000 0.36084 37 A21 -0.00991 0.00469 0.00000 0.36369 38 A22 -0.04617 -0.01141 -0.00013 0.37041 39 A23 -0.02048 0.00987 0.00000 0.39378 40 A24 -0.01841 -0.00124 0.00000 0.41504 41 A25 0.10814 -0.00921 0.00000 0.43175 42 A26 0.00917 0.01420 -0.00057 0.44781 43 A27 0.04604 -0.01053 0.000001000.00000 44 A28 0.10814 0.00921 0.000001000.00000 45 A29 0.04604 0.01053 0.000001000.00000 46 A30 0.00917 -0.01420 0.000001000.00000 47 D1 0.01380 -0.08890 0.000001000.00000 48 D2 0.01583 -0.08794 0.000001000.00000 49 D3 -0.16620 -0.08287 0.000001000.00000 50 D4 -0.16417 -0.08191 0.000001000.00000 51 D5 -0.05477 -0.09702 0.000001000.00000 52 D6 0.01380 -0.08890 0.000001000.00000 53 D7 -0.16620 -0.08287 0.000001000.00000 54 D8 -0.05274 -0.09606 0.000001000.00000 55 D9 0.01583 -0.08794 0.000001000.00000 56 D10 -0.16417 -0.08191 0.000001000.00000 57 D11 0.00000 0.20346 0.000001000.00000 58 D12 -0.01192 0.20790 0.000001000.00000 59 D13 -0.00069 0.21116 0.000001000.00000 60 D14 0.00069 0.21116 0.000001000.00000 61 D15 -0.01124 0.21560 0.000001000.00000 62 D16 0.00000 0.21885 0.000001000.00000 63 D17 0.01192 0.20790 0.000001000.00000 64 D18 0.00000 0.21234 0.000001000.00000 65 D19 0.01124 0.21560 0.000001000.00000 66 D20 0.05477 -0.09702 0.000001000.00000 67 D21 0.05274 -0.09606 0.000001000.00000 68 D22 0.16620 -0.08287 0.000001000.00000 69 D23 0.16417 -0.08191 0.000001000.00000 70 D24 -0.01380 -0.08890 0.000001000.00000 71 D25 -0.01583 -0.08794 0.000001000.00000 72 D26 0.16620 -0.08287 0.000001000.00000 73 D27 -0.01380 -0.08890 0.000001000.00000 74 D28 0.16417 -0.08191 0.000001000.00000 75 D29 -0.01583 -0.08794 0.000001000.00000 76 D30 -0.05477 -0.09702 0.000001000.00000 77 D31 -0.05274 -0.09606 0.000001000.00000 78 D32 0.00000 0.20346 0.000001000.00000 79 D33 -0.01192 0.20790 0.000001000.00000 80 D34 -0.00069 0.21116 0.000001000.00000 81 D35 0.00069 0.21116 0.000001000.00000 82 D36 -0.01124 0.21560 0.000001000.00000 83 D37 0.00000 0.21885 0.000001000.00000 84 D38 0.01192 0.20790 0.000001000.00000 85 D39 0.00000 0.21234 0.000001000.00000 86 D40 0.01124 0.21560 0.000001000.00000 87 D41 0.05477 -0.09702 0.000001000.00000 88 D42 0.05274 -0.09606 0.000001000.00000 RFO step: Lambda0=5.997946480D-03 Lambda=-7.62112966D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00177947 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 ClnCor: largest displacement from symmetrization is 3.98D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61139 -0.00031 0.00000 -0.00083 -0.00061 2.61077 R2 2.03002 0.00000 0.00000 -0.00003 -0.00003 2.02999 R3 2.02950 -0.00001 0.00000 -0.00002 -0.00002 2.02948 R4 2.61139 -0.00031 0.00000 -0.00080 -0.00061 2.61077 R5 2.03403 -0.00006 0.00000 -0.00007 -0.00007 2.03396 R6 4.04020 0.00019 0.00000 0.00310 0.00288 4.04308 R7 2.03002 0.00000 0.00000 -0.00003 -0.00003 2.02999 R8 2.02950 -0.00001 0.00000 -0.00002 -0.00002 2.02948 R9 2.61139 -0.00031 0.00000 -0.00083 -0.00061 2.61077 R10 2.02950 -0.00001 0.00000 -0.00002 -0.00002 2.02948 R11 2.03002 0.00000 0.00000 -0.00003 -0.00003 2.02999 R12 2.61139 -0.00031 0.00000 -0.00080 -0.00061 2.61077 R13 2.03403 -0.00006 0.00000 -0.00007 -0.00007 2.03396 R14 2.02950 -0.00001 0.00000 -0.00002 -0.00002 2.02948 R15 2.03002 0.00000 0.00000 -0.00003 -0.00003 2.02999 R16 4.04020 0.00019 0.00000 0.00310 0.00288 4.04308 A1 2.07384 -0.00002 0.00000 0.00028 0.00024 2.07408 A2 2.08821 0.00003 0.00000 -0.00014 -0.00009 2.08813 A3 2.00153 -0.00001 0.00000 0.00009 0.00009 2.00162 A4 2.12102 0.00040 0.00000 0.00259 0.00195 2.12298 A5 2.05096 -0.00020 0.00000 -0.00100 -0.00064 2.05032 A6 2.05096 -0.00020 0.00000 -0.00095 -0.00064 2.05032 A7 1.80466 -0.00007 0.00000 -0.00018 -0.00020 1.80445 A8 2.07384 -0.00002 0.00000 0.00038 0.00024 2.07408 A9 2.08821 0.00003 0.00000 -0.00025 -0.00009 2.08813 A10 1.59525 0.00005 0.00000 -0.00014 -0.00042 1.59483 A11 1.76473 0.00002 0.00000 -0.00005 0.00016 1.76489 A12 2.00153 -0.00001 0.00000 0.00008 0.00009 2.00162 A13 1.80466 -0.00007 0.00000 -0.00027 -0.00020 1.80445 A14 1.76473 0.00002 0.00000 -0.00015 0.00016 1.76489 A15 1.59525 0.00005 0.00000 0.00000 -0.00042 1.59483 A16 2.08821 0.00003 0.00000 -0.00014 -0.00009 2.08813 A17 2.07384 -0.00002 0.00000 0.00028 0.00024 2.07408 A18 2.00153 -0.00001 0.00000 0.00009 0.00009 2.00162 A19 2.12102 0.00040 0.00000 0.00259 0.00195 2.12298 A20 2.05096 -0.00020 0.00000 -0.00100 -0.00064 2.05032 A21 2.05096 -0.00020 0.00000 -0.00095 -0.00064 2.05032 A22 2.08821 0.00003 0.00000 -0.00025 -0.00009 2.08813 A23 2.07384 -0.00002 0.00000 0.00038 0.00024 2.07408 A24 2.00153 -0.00001 0.00000 0.00008 0.00009 2.00162 A25 1.80466 -0.00007 0.00000 -0.00027 -0.00020 1.80445 A26 1.59525 0.00005 0.00000 0.00000 -0.00042 1.59483 A27 1.76473 0.00002 0.00000 -0.00015 0.00016 1.76489 A28 1.80466 -0.00007 0.00000 -0.00018 -0.00020 1.80445 A29 1.76473 0.00002 0.00000 -0.00005 0.00016 1.76489 A30 1.59525 0.00005 0.00000 -0.00014 -0.00042 1.59483 D1 0.60008 0.00008 0.00000 0.00041 0.00011 0.60019 D2 -2.91663 0.00005 0.00000 0.00209 0.00201 -2.91462 D3 -3.07404 0.00008 0.00000 0.00092 0.00064 -3.07339 D4 -0.30755 0.00005 0.00000 0.00260 0.00253 -0.30502 D5 1.13118 -0.00007 0.00000 -0.00143 -0.00065 1.13052 D6 -0.60008 -0.00008 0.00000 -0.00128 -0.00011 -0.60019 D7 3.07404 -0.00008 0.00000 -0.00173 -0.00064 3.07339 D8 -1.63530 -0.00004 0.00000 -0.00310 -0.00255 -1.63785 D9 2.91663 -0.00005 0.00000 -0.00295 -0.00201 2.91462 D10 0.30755 -0.00005 0.00000 -0.00340 -0.00253 0.30502 D11 0.00000 0.00000 0.00000 0.00099 0.00000 0.00000 D12 2.17121 0.00001 0.00000 0.00067 -0.00011 2.17110 D13 -2.09619 0.00002 0.00000 0.00074 -0.00010 -2.09629 D14 2.09619 -0.00002 0.00000 0.00132 0.00010 2.09629 D15 -2.01579 -0.00001 0.00000 0.00099 -0.00001 -2.01580 D16 0.00000 0.00000 0.00000 0.00107 0.00000 0.00000 D17 -2.17121 -0.00001 0.00000 0.00136 0.00011 -2.17110 D18 0.00000 0.00000 0.00000 0.00104 0.00000 0.00000 D19 2.01579 0.00001 0.00000 0.00111 0.00001 2.01580 D20 -1.13118 0.00007 0.00000 0.00048 0.00065 -1.13052 D21 1.63530 0.00004 0.00000 0.00216 0.00255 1.63785 D22 -3.07404 0.00008 0.00000 0.00092 0.00064 -3.07339 D23 -0.30755 0.00005 0.00000 0.00260 0.00253 -0.30502 D24 0.60008 0.00008 0.00000 0.00041 0.00011 0.60019 D25 -2.91663 0.00005 0.00000 0.00209 0.00201 -2.91462 D26 3.07404 -0.00008 0.00000 -0.00173 -0.00064 3.07339 D27 -0.60008 -0.00008 0.00000 -0.00128 -0.00011 -0.60019 D28 0.30755 -0.00005 0.00000 -0.00340 -0.00253 0.30502 D29 2.91663 -0.00005 0.00000 -0.00295 -0.00201 2.91462 D30 -1.13118 0.00007 0.00000 0.00048 0.00065 -1.13052 D31 1.63530 0.00004 0.00000 0.00216 0.00255 1.63785 D32 0.00000 0.00000 0.00000 0.00099 0.00000 0.00000 D33 -2.17121 -0.00001 0.00000 0.00136 0.00011 -2.17110 D34 2.09619 -0.00002 0.00000 0.00132 0.00010 2.09629 D35 -2.09619 0.00002 0.00000 0.00074 -0.00010 -2.09629 D36 2.01579 0.00001 0.00000 0.00111 0.00001 2.01580 D37 0.00000 0.00000 0.00000 0.00107 0.00000 0.00000 D38 2.17121 0.00001 0.00000 0.00067 -0.00011 2.17110 D39 0.00000 0.00000 0.00000 0.00104 0.00000 0.00000 D40 -2.01579 -0.00001 0.00000 0.00099 -0.00001 -2.01580 D41 1.13118 -0.00007 0.00000 -0.00143 -0.00065 1.13052 D42 -1.63530 -0.00004 0.00000 -0.00310 -0.00255 -1.63785 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.005975 0.001800 NO RMS Displacement 0.001389 0.001200 NO Predicted change in Energy=-3.493834D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251845 1.502593 -2.332749 2 6 0 0.532185 0.190047 -2.005114 3 6 0 0.817783 -0.187788 -0.707275 4 6 0 -1.008571 0.203972 0.336007 5 6 0 -1.840294 0.698953 -0.649866 6 6 0 -1.574509 1.894353 -1.289467 7 1 0 0.189747 -0.574469 -2.680931 8 1 0 0.754837 2.288305 -1.800197 9 1 0 -0.027453 1.750665 -3.339640 10 1 0 1.355362 0.494616 -0.075381 11 1 0 0.969091 -1.225881 -0.477388 12 1 0 -1.210917 -0.758260 0.767914 13 1 0 -0.515064 0.895829 0.993076 14 1 0 -2.485292 -0.000662 -1.152849 15 1 0 -2.207461 2.218285 -2.094339 16 1 0 -1.115589 2.689518 -0.731740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381562 0.000000 3 C 2.412434 1.381562 0.000000 4 C 3.224488 2.802673 2.139505 0.000000 5 C 2.802673 2.779269 2.802673 1.381562 0.000000 6 C 2.139505 2.802673 3.224488 2.412434 1.381562 7 H 2.106958 1.076325 2.106958 3.338241 3.141320 8 H 1.074223 2.119965 2.707300 3.466614 3.253306 9 H 1.073954 2.128305 3.376592 4.106730 3.409894 10 H 2.707300 2.119965 1.074223 2.417001 3.253306 11 H 3.376592 2.128305 1.073954 2.572400 3.409894 12 H 4.106730 3.409894 2.572400 1.073954 2.128305 13 H 3.466614 3.253306 2.417001 1.074223 2.119965 14 H 3.338241 3.141320 3.338241 2.106958 1.076325 15 H 2.572400 3.409894 4.106730 3.376592 2.128305 16 H 2.417001 3.253306 3.466614 2.707300 2.119965 6 7 8 9 10 6 C 0.000000 7 H 3.338241 0.000000 8 H 2.417001 3.048031 0.000000 9 H 2.572400 2.426380 1.808569 0.000000 10 H 3.466614 3.048031 2.559871 3.761014 0.000000 11 H 4.106730 2.426380 3.761014 4.247989 1.808569 12 H 3.376592 3.726952 4.443077 4.956540 2.977689 13 H 2.707300 4.019560 3.369570 4.443077 2.191133 14 H 2.106958 3.133708 4.019560 3.726952 4.019560 15 H 1.073954 3.726952 2.977689 2.553797 4.443077 16 H 1.074223 4.019560 2.191133 2.977689 3.369570 11 12 13 14 15 11 H 0.000000 12 H 2.553797 0.000000 13 H 2.977689 1.808569 0.000000 14 H 3.726952 2.426380 3.048031 0.000000 15 H 4.956540 4.247989 3.761014 2.426380 0.000000 16 H 4.443077 3.761014 2.559871 3.048031 1.808569 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206217 1.069752 0.178445 2 6 0 0.000000 1.389635 -0.414369 3 6 0 1.206217 1.069752 0.178445 4 6 0 1.206217 -1.069752 0.178445 5 6 0 0.000000 -1.389635 -0.414369 6 6 0 -1.206217 -1.069752 0.178445 7 1 0 0.000000 1.566854 -1.476004 8 1 0 -1.279935 1.095567 1.249825 9 1 0 -2.123994 1.276899 -0.339390 10 1 0 1.279935 1.095567 1.249825 11 1 0 2.123994 1.276899 -0.339390 12 1 0 2.123994 -1.276899 -0.339390 13 1 0 1.279935 -1.095567 1.249825 14 1 0 0.000000 -1.566854 -1.476004 15 1 0 -2.123994 -1.276899 -0.339390 16 1 0 -1.279935 -1.095567 1.249825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355881 3.7593603 2.3808901 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8440718488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602801882 A.U. after 8 cycles Convg = 0.3390D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016835 -0.000130155 -0.000069538 2 6 0.000102499 0.000171516 0.000142677 3 6 -0.000005823 -0.000062476 -0.000134619 4 6 -0.000128939 -0.000036067 -0.000064291 5 6 0.000125517 0.000166578 0.000129529 6 6 -0.000106280 -0.000103746 0.000000790 7 1 0.000017356 -0.000009491 -0.000015913 8 1 0.000036522 0.000008461 -0.000022053 9 1 -0.000054148 0.000002889 0.000025613 10 1 0.000042255 -0.000008664 -0.000005586 11 1 -0.000055336 0.000006435 0.000022203 12 1 0.000045805 -0.000015260 -0.000035573 13 1 -0.000026685 0.000006124 0.000033796 14 1 -0.000024153 -0.000000587 0.000007799 15 1 0.000046992 -0.000018806 -0.000032163 16 1 -0.000032419 0.000023249 0.000017328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171516 RMS 0.000069528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112371 RMS 0.000034749 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- 0.00600 0.01424 0.01644 0.01725 0.02061 Eigenvalues --- 0.04130 0.04134 0.05311 0.05539 0.05973 Eigenvalues --- 0.06294 0.06469 0.06649 0.06897 0.07009 Eigenvalues --- 0.07394 0.07870 0.08187 0.08286 0.08705 Eigenvalues --- 0.09846 0.09955 0.10535 0.14953 0.14976 Eigenvalues --- 0.15917 0.19259 0.20622 0.36020 0.36032 Eigenvalues --- 0.36032 0.36032 0.36062 0.36062 0.36062 Eigenvalues --- 0.36083 0.36369 0.37065 0.39380 0.41512 Eigenvalues --- 0.43177 0.450331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D37 D16 D36 D19 D40 1 0.21886 0.21886 0.21561 0.21561 0.21561 D15 D39 D18 D35 D13 1 0.21561 0.21236 0.21236 0.21117 0.21117 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06463 -0.00308 0.00000 0.00600 2 R2 0.00346 0.00000 0.00000 0.01424 3 R3 0.00417 0.00000 0.00001 0.01644 4 R4 -0.06463 0.00308 0.00006 0.01725 5 R5 0.00000 0.00000 0.00000 0.02061 6 R6 0.57943 0.00000 0.00000 0.04130 7 R7 -0.00346 0.00000 0.00000 0.04134 8 R8 -0.00417 0.00000 0.00000 0.05311 9 R9 -0.06463 -0.00308 0.00000 0.05539 10 R10 -0.00417 0.00000 0.00014 0.05973 11 R11 -0.00346 0.00000 0.00000 0.06294 12 R12 0.06463 0.00308 0.00000 0.06469 13 R13 0.00000 0.00000 0.00000 0.06649 14 R14 0.00417 0.00000 0.00000 0.06897 15 R15 0.00346 0.00000 0.00007 0.07009 16 R16 -0.57943 0.00000 -0.00002 0.07394 17 A1 -0.02044 -0.00987 0.00000 0.07870 18 A2 -0.04616 0.01140 0.00000 0.08187 19 A3 -0.01838 0.00123 0.00000 0.08286 20 A4 0.00000 0.00000 0.00000 0.08705 21 A5 -0.00990 -0.00465 0.00000 0.09846 22 A6 0.00990 0.00465 0.00011 0.09955 23 A7 -0.10818 0.00918 -0.00003 0.10535 24 A8 0.02044 0.00987 0.00000 0.14953 25 A9 0.04616 -0.01140 0.00000 0.14976 26 A10 -0.00906 -0.01420 0.00000 0.15917 27 A11 -0.04610 0.01054 0.00000 0.19259 28 A12 0.01838 -0.00123 0.00020 0.20622 29 A13 -0.10818 -0.00918 0.00002 0.36020 30 A14 -0.04610 -0.01054 0.00000 0.36032 31 A15 -0.00906 0.01420 0.00000 0.36032 32 A16 0.04616 0.01140 0.00000 0.36032 33 A17 0.02044 -0.00987 0.00000 0.36062 34 A18 0.01838 0.00123 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.00990 -0.00465 -0.00001 0.36083 37 A21 -0.00990 0.00465 0.00000 0.36369 38 A22 -0.04616 -0.01140 0.00000 0.37065 39 A23 -0.02044 0.00987 0.00000 0.39380 40 A24 -0.01838 -0.00123 0.00000 0.41512 41 A25 0.10818 -0.00918 0.00000 0.43177 42 A26 0.00906 0.01420 -0.00016 0.45033 43 A27 0.04610 -0.01054 0.000001000.00000 44 A28 0.10818 0.00918 0.000001000.00000 45 A29 0.04610 0.01054 0.000001000.00000 46 A30 0.00906 -0.01420 0.000001000.00000 47 D1 0.01386 -0.08886 0.000001000.00000 48 D2 0.01588 -0.08791 0.000001000.00000 49 D3 -0.16617 -0.08286 0.000001000.00000 50 D4 -0.16415 -0.08191 0.000001000.00000 51 D5 -0.05465 -0.09700 0.000001000.00000 52 D6 0.01386 -0.08885 0.000001000.00000 53 D7 -0.16617 -0.08286 0.000001000.00000 54 D8 -0.05264 -0.09605 0.000001000.00000 55 D9 0.01588 -0.08791 0.000001000.00000 56 D10 -0.16415 -0.08191 0.000001000.00000 57 D11 0.00000 0.20348 0.000001000.00000 58 D12 -0.01196 0.20792 0.000001000.00000 59 D13 -0.00073 0.21117 0.000001000.00000 60 D14 0.00073 0.21117 0.000001000.00000 61 D15 -0.01124 0.21561 0.000001000.00000 62 D16 0.00000 0.21886 0.000001000.00000 63 D17 0.01196 0.20792 0.000001000.00000 64 D18 0.00000 0.21236 0.000001000.00000 65 D19 0.01124 0.21561 0.000001000.00000 66 D20 0.05465 -0.09700 0.000001000.00000 67 D21 0.05264 -0.09605 0.000001000.00000 68 D22 0.16617 -0.08286 0.000001000.00000 69 D23 0.16415 -0.08191 0.000001000.00000 70 D24 -0.01386 -0.08886 0.000001000.00000 71 D25 -0.01588 -0.08791 0.000001000.00000 72 D26 0.16617 -0.08286 0.000001000.00000 73 D27 -0.01386 -0.08885 0.000001000.00000 74 D28 0.16415 -0.08191 0.000001000.00000 75 D29 -0.01588 -0.08791 0.000001000.00000 76 D30 -0.05465 -0.09700 0.000001000.00000 77 D31 -0.05264 -0.09605 0.000001000.00000 78 D32 0.00000 0.20348 0.000001000.00000 79 D33 -0.01196 0.20792 0.000001000.00000 80 D34 -0.00073 0.21117 0.000001000.00000 81 D35 0.00073 0.21117 0.000001000.00000 82 D36 -0.01124 0.21561 0.000001000.00000 83 D37 0.00000 0.21886 0.000001000.00000 84 D38 0.01196 0.20792 0.000001000.00000 85 D39 0.00000 0.21236 0.000001000.00000 86 D40 0.01124 0.21561 0.000001000.00000 87 D41 0.05465 -0.09700 0.000001000.00000 88 D42 0.05264 -0.09605 0.000001000.00000 RFO step: Lambda0=5.995516607D-03 Lambda=-9.90785846D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066944 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.41D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61077 -0.00008 0.00000 -0.00015 -0.00007 2.61070 R2 2.02999 0.00001 0.00000 0.00005 0.00005 2.03004 R3 2.02948 -0.00001 0.00000 -0.00002 -0.00002 2.02946 R4 2.61077 -0.00008 0.00000 -0.00014 -0.00007 2.61070 R5 2.03396 0.00001 0.00000 0.00006 0.00006 2.03402 R6 4.04308 0.00006 0.00000 0.00063 0.00055 4.04363 R7 2.02999 0.00001 0.00000 0.00005 0.00005 2.03004 R8 2.02948 -0.00001 0.00000 -0.00002 -0.00002 2.02946 R9 2.61077 -0.00008 0.00000 -0.00015 -0.00007 2.61070 R10 2.02948 -0.00001 0.00000 -0.00002 -0.00002 2.02946 R11 2.02999 0.00001 0.00000 0.00005 0.00005 2.03004 R12 2.61077 -0.00008 0.00000 -0.00014 -0.00007 2.61070 R13 2.03396 0.00001 0.00000 0.00006 0.00006 2.03402 R14 2.02948 -0.00001 0.00000 -0.00002 -0.00002 2.02946 R15 2.02999 0.00001 0.00000 0.00005 0.00005 2.03004 R16 4.04308 0.00006 0.00000 0.00063 0.00055 4.04363 A1 2.07408 0.00000 0.00000 0.00019 0.00018 2.07426 A2 2.08813 0.00002 0.00000 -0.00007 -0.00006 2.08807 A3 2.00162 0.00000 0.00000 -0.00004 -0.00004 2.00159 A4 2.12298 0.00011 0.00000 0.00080 0.00057 2.12355 A5 2.05032 -0.00006 0.00000 -0.00040 -0.00027 2.05005 A6 2.05032 -0.00006 0.00000 -0.00038 -0.00027 2.05005 A7 1.80445 -0.00002 0.00000 0.00005 0.00004 1.80450 A8 2.07408 0.00000 0.00000 0.00022 0.00018 2.07426 A9 2.08813 0.00002 0.00000 -0.00011 -0.00006 2.08807 A10 1.59483 0.00003 0.00000 0.00021 0.00011 1.59494 A11 1.76489 -0.00002 0.00000 -0.00038 -0.00031 1.76459 A12 2.00162 0.00000 0.00000 -0.00004 -0.00004 2.00159 A13 1.80445 -0.00002 0.00000 0.00002 0.00004 1.80450 A14 1.76489 -0.00002 0.00000 -0.00042 -0.00031 1.76459 A15 1.59483 0.00003 0.00000 0.00026 0.00011 1.59494 A16 2.08813 0.00002 0.00000 -0.00007 -0.00006 2.08807 A17 2.07408 0.00000 0.00000 0.00019 0.00018 2.07426 A18 2.00162 0.00000 0.00000 -0.00004 -0.00004 2.00159 A19 2.12298 0.00011 0.00000 0.00080 0.00057 2.12355 A20 2.05032 -0.00006 0.00000 -0.00040 -0.00027 2.05005 A21 2.05032 -0.00006 0.00000 -0.00038 -0.00027 2.05005 A22 2.08813 0.00002 0.00000 -0.00011 -0.00006 2.08807 A23 2.07408 0.00000 0.00000 0.00022 0.00018 2.07426 A24 2.00162 0.00000 0.00000 -0.00004 -0.00004 2.00159 A25 1.80445 -0.00002 0.00000 0.00002 0.00004 1.80450 A26 1.59483 0.00003 0.00000 0.00026 0.00011 1.59494 A27 1.76489 -0.00002 0.00000 -0.00042 -0.00031 1.76459 A28 1.80445 -0.00002 0.00000 0.00005 0.00004 1.80450 A29 1.76489 -0.00002 0.00000 -0.00038 -0.00031 1.76459 A30 1.59483 0.00003 0.00000 0.00021 0.00011 1.59494 D1 0.60019 0.00004 0.00000 0.00073 0.00063 0.60082 D2 -2.91462 0.00001 0.00000 0.00071 0.00068 -2.91394 D3 -3.07339 0.00006 0.00000 0.00089 0.00079 -3.07260 D4 -0.30502 0.00003 0.00000 0.00087 0.00085 -0.30418 D5 1.13052 -0.00002 0.00000 -0.00068 -0.00041 1.13011 D6 -0.60019 -0.00004 0.00000 -0.00104 -0.00063 -0.60082 D7 3.07339 -0.00006 0.00000 -0.00118 -0.00079 3.07260 D8 -1.63785 0.00001 0.00000 -0.00066 -0.00046 -1.63832 D9 2.91462 -0.00001 0.00000 -0.00102 -0.00068 2.91394 D10 0.30502 -0.00003 0.00000 -0.00115 -0.00085 0.30418 D11 0.00000 0.00000 0.00000 0.00035 0.00000 0.00000 D12 2.17110 0.00000 0.00000 0.00010 -0.00018 2.17092 D13 -2.09629 0.00000 0.00000 0.00007 -0.00022 -2.09651 D14 2.09629 0.00000 0.00000 0.00065 0.00022 2.09651 D15 -2.01580 0.00000 0.00000 0.00040 0.00005 -2.01575 D16 0.00000 0.00000 0.00000 0.00038 0.00000 0.00000 D17 -2.17110 0.00000 0.00000 0.00062 0.00018 -2.17092 D18 0.00000 0.00000 0.00000 0.00037 0.00000 0.00000 D19 2.01580 0.00000 0.00000 0.00034 -0.00005 2.01575 D20 -1.13052 0.00002 0.00000 0.00035 0.00041 -1.13011 D21 1.63785 -0.00001 0.00000 0.00033 0.00046 1.63832 D22 -3.07339 0.00006 0.00000 0.00089 0.00079 -3.07260 D23 -0.30502 0.00003 0.00000 0.00087 0.00085 -0.30418 D24 0.60019 0.00004 0.00000 0.00073 0.00063 0.60082 D25 -2.91462 0.00001 0.00000 0.00071 0.00068 -2.91394 D26 3.07339 -0.00006 0.00000 -0.00118 -0.00079 3.07260 D27 -0.60019 -0.00004 0.00000 -0.00104 -0.00063 -0.60082 D28 0.30502 -0.00003 0.00000 -0.00115 -0.00085 0.30418 D29 2.91462 -0.00001 0.00000 -0.00102 -0.00068 2.91394 D30 -1.13052 0.00002 0.00000 0.00035 0.00041 -1.13011 D31 1.63785 -0.00001 0.00000 0.00033 0.00046 1.63832 D32 0.00000 0.00000 0.00000 0.00035 0.00000 0.00000 D33 -2.17110 0.00000 0.00000 0.00062 0.00018 -2.17092 D34 2.09629 0.00000 0.00000 0.00065 0.00022 2.09651 D35 -2.09629 0.00000 0.00000 0.00007 -0.00022 -2.09651 D36 2.01580 0.00000 0.00000 0.00034 -0.00005 2.01575 D37 0.00000 0.00000 0.00000 0.00038 0.00000 0.00000 D38 2.17110 0.00000 0.00000 0.00010 -0.00018 2.17092 D39 0.00000 0.00000 0.00000 0.00037 0.00000 0.00000 D40 -2.01580 0.00000 0.00000 0.00040 0.00005 -2.01575 D41 1.13052 -0.00002 0.00000 -0.00068 -0.00041 1.13011 D42 -1.63785 0.00001 0.00000 -0.00066 -0.00046 -1.63832 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001561 0.001800 YES RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-4.575606D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 1.3161 1.5089 -DE/DX = -0.0001 ! ! R2 R(1,8) 1.0742 1.0746 1.0847 -DE/DX = 0.0 ! ! R3 R(1,9) 1.074 1.0734 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3816 1.5089 1.3161 -DE/DX = -0.0001 ! ! R5 R(2,7) 1.0763 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1395 1.553 3.2251 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.0742 1.0847 1.0746 -DE/DX = 0.0 ! ! R8 R(3,11) 1.074 1.0855 1.0734 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3816 1.5089 1.3161 -DE/DX = -0.0001 ! ! R10 R(4,12) 1.074 1.0855 1.0734 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0742 1.0847 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3816 1.3161 1.5089 -DE/DX = -0.0001 ! ! R13 R(5,14) 1.0763 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,15) 1.074 1.0734 1.0855 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0742 1.0746 1.0847 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1395 3.2251 1.553 -DE/DX = 0.0001 ! ! A1 A(2,1,8) 118.8361 121.8191 112.8584 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.6408 121.8717 112.7505 -DE/DX = 0.0 ! ! A3 A(8,1,9) 114.6844 116.3089 107.7078 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6376 124.8098 124.8098 -DE/DX = 0.0001 ! ! A5 A(1,2,7) 117.4747 119.6749 115.5071 -DE/DX = -0.0001 ! ! A6 A(3,2,7) 117.4747 115.5071 119.6749 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 103.3876 100.0 64.1422 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8361 112.8584 121.8191 -DE/DX = 0.0 ! ! A9 A(2,3,11) 119.6408 112.7505 121.8717 -DE/DX = 0.0 ! ! A10 A(4,3,10) 91.377 112.3129 108.8153 -DE/DX = 0.0 ! ! A11 A(4,3,11) 101.121 111.1866 98.0704 -DE/DX = 0.0 ! ! A12 A(10,3,11) 114.6844 107.7078 116.3089 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3876 100.0 64.1422 -DE/DX = 0.0 ! ! A14 A(3,4,12) 101.121 111.1866 98.0704 -DE/DX = 0.0 ! ! A15 A(3,4,13) 91.377 112.3129 108.8153 -DE/DX = 0.0 ! ! A16 A(5,4,12) 119.6408 112.7505 121.8717 -DE/DX = 0.0 ! ! A17 A(5,4,13) 118.8361 112.8584 121.8191 -DE/DX = 0.0 ! ! A18 A(12,4,13) 114.6844 107.7078 116.3089 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6376 124.8098 124.8098 -DE/DX = 0.0001 ! ! A20 A(4,5,14) 117.4747 115.5071 119.6749 -DE/DX = -0.0001 ! ! A21 A(6,5,14) 117.4747 119.6749 115.5071 -DE/DX = -0.0001 ! ! A22 A(5,6,15) 119.6408 121.8717 112.7505 -DE/DX = 0.0 ! ! A23 A(5,6,16) 118.8361 121.8191 112.8584 -DE/DX = 0.0 ! ! A24 A(15,6,16) 114.6844 116.3089 107.7078 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3876 64.1422 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,8) 91.377 108.8153 112.3129 -DE/DX = 0.0 ! ! A27 A(6,1,9) 101.121 98.0704 111.1866 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3876 64.1422 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,15) 101.121 98.0704 111.1866 -DE/DX = 0.0 ! ! A30 A(1,6,16) 91.377 108.8153 112.3129 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 34.3885 1.102 4.8864 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) -166.9955 -179.984 -176.1591 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -176.0925 -179.0955 127.2108 -DE/DX = 0.0001 ! ! D4 D(9,1,2,7) -17.4765 -0.1816 -53.8347 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 64.7742 114.6324 95.8514 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) -34.3885 -4.8864 -1.102 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 176.0925 -127.2108 179.0955 -DE/DX = -0.0001 ! ! D8 D(7,2,3,4) -93.8419 -64.322 -83.0626 -DE/DX = 0.0 ! ! D9 D(7,2,3,10) 166.9955 176.1591 179.984 -DE/DX = 0.0 ! ! D10 D(7,2,3,11) 17.4765 53.8347 0.1816 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 124.3946 119.3075 121.5951 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -120.1087 -119.9164 -116.9902 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 120.1087 119.9164 116.9902 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -115.4968 -120.7761 -121.4146 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -124.3946 -119.3075 -121.5951 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 115.4968 120.7761 121.4146 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -64.7742 -114.6324 -95.8514 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 93.8419 64.322 83.0626 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -176.0925 127.2108 -179.0955 -DE/DX = 0.0001 ! ! D23 D(12,4,5,14) -17.4765 -53.8347 -0.1816 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 34.3885 4.8864 1.102 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -166.9955 -176.1591 -179.984 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 176.0925 179.0955 -127.2108 -DE/DX = -0.0001 ! ! D27 D(4,5,6,16) -34.3885 -1.102 -4.8864 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 17.4765 0.1816 53.8347 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 166.9955 179.984 176.1591 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) -64.7742 -95.8514 -114.6324 -DE/DX = 0.0 ! ! D31 D(6,1,2,7) 93.8419 83.0626 64.322 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,15) -124.3946 -121.5951 -119.3075 -DE/DX = 0.0 ! ! D34 D(2,1,6,16) 120.1087 116.9902 119.9164 -DE/DX = 0.0 ! ! D35 D(8,1,6,5) -120.1087 -116.9902 -119.9164 -DE/DX = 0.0 ! ! D36 D(8,1,6,15) 115.4968 121.4146 120.7761 -DE/DX = 0.0 ! ! D37 D(8,1,6,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D38 D(9,1,6,5) 124.3946 121.5951 119.3075 -DE/DX = 0.0 ! ! D39 D(9,1,6,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D40 D(9,1,6,16) -115.4968 -121.4146 -120.7761 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 64.7742 95.8514 114.6324 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) -93.8419 -83.0626 -64.322 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251845 1.502593 -2.332749 2 6 0 0.532185 0.190047 -2.005114 3 6 0 0.817783 -0.187788 -0.707275 4 6 0 -1.008571 0.203972 0.336007 5 6 0 -1.840294 0.698953 -0.649866 6 6 0 -1.574509 1.894353 -1.289467 7 1 0 0.189747 -0.574469 -2.680931 8 1 0 0.754837 2.288305 -1.800197 9 1 0 -0.027453 1.750665 -3.339640 10 1 0 1.355362 0.494616 -0.075381 11 1 0 0.969091 -1.225881 -0.477388 12 1 0 -1.210917 -0.758260 0.767914 13 1 0 -0.515064 0.895829 0.993076 14 1 0 -2.485292 -0.000662 -1.152849 15 1 0 -2.207461 2.218285 -2.094339 16 1 0 -1.115589 2.689518 -0.731740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381562 0.000000 3 C 2.412434 1.381562 0.000000 4 C 3.224488 2.802673 2.139505 0.000000 5 C 2.802673 2.779269 2.802673 1.381562 0.000000 6 C 2.139505 2.802673 3.224488 2.412434 1.381562 7 H 2.106958 1.076325 2.106958 3.338241 3.141320 8 H 1.074223 2.119965 2.707300 3.466614 3.253306 9 H 1.073954 2.128305 3.376592 4.106730 3.409894 10 H 2.707300 2.119965 1.074223 2.417001 3.253306 11 H 3.376592 2.128305 1.073954 2.572400 3.409894 12 H 4.106730 3.409894 2.572400 1.073954 2.128305 13 H 3.466614 3.253306 2.417001 1.074223 2.119965 14 H 3.338241 3.141320 3.338241 2.106958 1.076325 15 H 2.572400 3.409894 4.106730 3.376592 2.128305 16 H 2.417001 3.253306 3.466614 2.707300 2.119965 6 7 8 9 10 6 C 0.000000 7 H 3.338241 0.000000 8 H 2.417001 3.048031 0.000000 9 H 2.572400 2.426380 1.808569 0.000000 10 H 3.466614 3.048031 2.559871 3.761014 0.000000 11 H 4.106730 2.426380 3.761014 4.247989 1.808569 12 H 3.376592 3.726952 4.443077 4.956540 2.977689 13 H 2.707300 4.019560 3.369570 4.443077 2.191133 14 H 2.106958 3.133708 4.019560 3.726952 4.019560 15 H 1.073954 3.726952 2.977689 2.553797 4.443077 16 H 1.074223 4.019560 2.191133 2.977689 3.369570 11 12 13 14 15 11 H 0.000000 12 H 2.553797 0.000000 13 H 2.977689 1.808569 0.000000 14 H 3.726952 2.426380 3.048031 0.000000 15 H 4.956540 4.247989 3.761014 2.426380 0.000000 16 H 4.443077 3.761014 2.559871 3.048031 1.808569 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206217 1.069752 0.178445 2 6 0 0.000000 1.389635 -0.414369 3 6 0 1.206217 1.069752 0.178445 4 6 0 1.206217 -1.069752 0.178445 5 6 0 0.000000 -1.389635 -0.414369 6 6 0 -1.206217 -1.069752 0.178445 7 1 0 0.000000 1.566854 -1.476004 8 1 0 -1.279935 1.095567 1.249825 9 1 0 -2.123994 1.276899 -0.339390 10 1 0 1.279935 1.095567 1.249825 11 1 0 2.123994 1.276899 -0.339390 12 1 0 2.123994 -1.276899 -0.339390 13 1 0 1.279935 -1.095567 1.249825 14 1 0 0.000000 -1.566854 -1.476004 15 1 0 -2.123994 -1.276899 -0.339390 16 1 0 -1.279935 -1.095567 1.249825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355881 3.7593603 2.3808901 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09241 -1.03907 -0.94465 -0.87846 Alpha occ. eigenvalues -- -0.77589 -0.72508 -0.66473 -0.62738 -0.61202 Alpha occ. eigenvalues -- -0.56338 -0.54056 -0.52290 -0.50436 -0.48534 Alpha occ. eigenvalues -- -0.47666 -0.31357 -0.29207 Alpha virt. eigenvalues -- 0.14553 0.17082 0.26447 0.28730 0.30582 Alpha virt. eigenvalues -- 0.31840 0.34072 0.35705 0.37629 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42544 0.43017 0.48096 0.53545 Alpha virt. eigenvalues -- 0.59315 0.63293 0.84112 0.87176 0.96821 Alpha virt. eigenvalues -- 0.96903 0.98629 1.00508 1.01013 1.07030 Alpha virt. eigenvalues -- 1.08311 1.09474 1.12995 1.16165 1.18657 Alpha virt. eigenvalues -- 1.25685 1.25773 1.31729 1.32594 1.32650 Alpha virt. eigenvalues -- 1.36825 1.37298 1.37369 1.40838 1.41354 Alpha virt. eigenvalues -- 1.43856 1.46662 1.47394 1.61241 1.78653 Alpha virt. eigenvalues -- 1.84804 1.86689 1.97392 2.11072 2.63450 Alpha virt. eigenvalues -- 2.69649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342385 0.439225 -0.105937 -0.019994 -0.033036 0.081064 2 C 0.439225 5.282128 0.439225 -0.033036 -0.086115 -0.033036 3 C -0.105937 0.439225 5.342385 0.081064 -0.033036 -0.019994 4 C -0.019994 -0.033036 0.081064 5.342385 0.439225 -0.105937 5 C -0.033036 -0.086115 -0.033036 0.439225 5.282128 0.439225 6 C 0.081064 -0.033036 -0.019994 -0.105937 0.439225 5.342385 7 H -0.043419 0.407740 -0.043419 0.000474 -0.000291 0.000474 8 H 0.395211 -0.054325 0.000903 0.000334 -0.000073 -0.016330 9 H 0.392459 -0.044203 0.003249 0.000120 0.000415 -0.009477 10 H 0.000903 -0.054325 0.395211 -0.016330 -0.000073 0.000334 11 H 0.003249 -0.044203 0.392459 -0.009477 0.000415 0.000120 12 H 0.000120 0.000415 -0.009477 0.392459 -0.044203 0.003249 13 H 0.000334 -0.000073 -0.016330 0.395211 -0.054325 0.000903 14 H 0.000474 -0.000291 0.000474 -0.043419 0.407740 -0.043419 15 H -0.009477 0.000415 0.000120 0.003249 -0.044203 0.392459 16 H -0.016330 -0.000073 0.000334 0.000903 -0.054325 0.395211 7 8 9 10 11 12 1 C -0.043419 0.395211 0.392459 0.000903 0.003249 0.000120 2 C 0.407740 -0.054325 -0.044203 -0.054325 -0.044203 0.000415 3 C -0.043419 0.000903 0.003249 0.395211 0.392459 -0.009477 4 C 0.000474 0.000334 0.000120 -0.016330 -0.009477 0.392459 5 C -0.000291 -0.000073 0.000415 -0.000073 0.000415 -0.044203 6 C 0.000474 -0.016330 -0.009477 0.000334 0.000120 0.003249 7 H 0.469627 0.002372 -0.002364 0.002372 -0.002364 -0.000007 8 H 0.002372 0.477463 -0.023485 0.001748 -0.000029 -0.000004 9 H -0.002364 -0.023485 0.468315 -0.000029 -0.000059 -0.000001 10 H 0.002372 0.001748 -0.000029 0.477463 -0.023485 0.000227 11 H -0.002364 -0.000029 -0.000059 -0.023485 0.468315 -0.000083 12 H -0.000007 -0.000004 -0.000001 0.000227 -0.000083 0.468315 13 H -0.000006 -0.000070 -0.000004 -0.001582 0.000227 -0.023485 14 H 0.000041 -0.000006 -0.000007 -0.000006 -0.000007 -0.002364 15 H -0.000007 0.000227 -0.000083 -0.000004 -0.000001 -0.000059 16 H -0.000006 -0.001582 0.000227 -0.000070 -0.000004 -0.000029 13 14 15 16 1 C 0.000334 0.000474 -0.009477 -0.016330 2 C -0.000073 -0.000291 0.000415 -0.000073 3 C -0.016330 0.000474 0.000120 0.000334 4 C 0.395211 -0.043419 0.003249 0.000903 5 C -0.054325 0.407740 -0.044203 -0.054325 6 C 0.000903 -0.043419 0.392459 0.395211 7 H -0.000006 0.000041 -0.000007 -0.000006 8 H -0.000070 -0.000006 0.000227 -0.001582 9 H -0.000004 -0.000007 -0.000083 0.000227 10 H -0.001582 -0.000006 -0.000004 -0.000070 11 H 0.000227 -0.000007 -0.000001 -0.000004 12 H -0.023485 -0.002364 -0.000059 -0.000029 13 H 0.477463 0.002372 -0.000029 0.001748 14 H 0.002372 0.469627 -0.002364 0.002372 15 H -0.000029 -0.002364 0.468315 -0.023485 16 H 0.001748 0.002372 -0.023485 0.477463 Mulliken atomic charges: 1 1 C -0.427231 2 C -0.219469 3 C -0.427231 4 C -0.427231 5 C -0.219469 6 C -0.427231 7 H 0.208785 8 H 0.217646 9 H 0.214927 10 H 0.217646 11 H 0.214927 12 H 0.214927 13 H 0.217646 14 H 0.208785 15 H 0.214927 16 H 0.217646 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005342 2 C -0.010684 3 C 0.005342 4 C 0.005342 5 C -0.010684 6 C 0.005342 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.6966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1588 Tot= 0.1588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7190 YY= -44.8211 ZZ= -36.1427 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1753 YY= -5.9268 ZZ= 2.7515 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4099 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4180 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2546 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.6845 YYYY= -435.0665 ZZZZ= -89.1618 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4117 XXZZ= -68.2444 YYZZ= -75.9933 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288440718488D+02 E-N=-9.960336456876D+02 KE= 2.312133163857D+02 Symmetry A1 KE= 7.439009041078D+01 Symmetry A2 KE= 3.974701323114D+01 Symmetry B1 KE= 4.104613282418D+01 Symmetry B2 KE= 7.603007991959D+01 1|1|UNPC-CH-LAPTOP-16|FTS|RHF|3-21G|C6H10|SL307|11-Dec-2009|0||# opt=q st2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.2518 446957,1.5025929379,-2.3327485418|C,0.5321850936,0.1900465081,-2.00511 43778|C,0.8177825596,-0.1877879595,-0.7072745507|C,-1.0085714061,0.203 9722701,0.3360069043|C,-1.8402935694,0.6989526694,-0.6498661412|C,-1.5 7450927,1.8943531676,-1.2894670868|H,0.1897473026,-0.574468549,-2.6809 314887|H,0.7548369094,2.2883046404,-1.800196674|H,-0.0274531181,1.7506 645566,-3.3396404984|H,1.3553622166,0.494615664,-0.0753814068|H,0.9690 912483,-1.225880517,-0.477388205|H,-1.2109168804,-0.758260055,0.767913 6889|H,-0.5150636097,0.895829484,0.9930755377|H,-2.4852920829,-0.00066 19027,-1.1528492906|H,-2.2074612468,2.2182850185,-2.0943386045|H,-1.11 55889169,2.6895184604,-0.7317397296||Version=IA32W-G09RevA.02|State=1- A1|HF=-231.6028019|RMSD=3.390e-009|RMSF=6.953e-005|Dipole=0.029051,0.0 430756,0.034681|Quadrupole=-2.6385934,1.9840553,0.6545381,0.9567249,2. 7355459,-0.7248587|PG=C02V [SGV(C2H2),X(C4H8)]||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 1 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 16:02:59 2009. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\3rd year\Comp labs\Module 3\Cope\Chair & boat\part E.chk Charge = 0 Multiplicity = 1 C,0,0.2518446957,1.5025929379,-2.3327485418 C,0,0.5321850936,0.1900465081,-2.0051143778 C,0,0.8177825596,-0.1877879595,-0.7072745507 C,0,-1.0085714061,0.2039722701,0.3360069043 C,0,-1.8402935694,0.6989526694,-0.6498661412 C,0,-1.57450927,1.8943531676,-1.2894670868 H,0,0.1897473026,-0.574468549,-2.6809314887 H,0,0.7548369094,2.2883046404,-1.800196674 H,0,-0.0274531181,1.7506645566,-3.3396404984 H,0,1.3553622166,0.494615664,-0.0753814068 H,0,0.9690912483,-1.225880517,-0.477388205 H,0,-1.2109168804,-0.758260055,0.7679136889 H,0,-0.5150636097,0.895829484,0.9930755377 H,0,-2.4852920829,-0.0006619027,-1.1528492906 H,0,-2.2074612468,2.2182850185,-2.0943386045 H,0,-1.1155889169,2.6895184604,-0.7317397296 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.074 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3816 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0763 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1395 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.074 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3816 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.074 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0763 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.074 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1395 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 118.8361 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 119.6408 calculate D2E/DX2 analytically ! ! A3 A(8,1,9) 114.6844 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6376 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 117.4747 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.4747 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3876 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 118.8361 calculate D2E/DX2 analytically ! ! A9 A(2,3,11) 119.6408 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 91.377 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 101.121 calculate D2E/DX2 analytically ! ! A12 A(10,3,11) 114.6844 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3876 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 101.121 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 91.377 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 119.6408 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 118.8361 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 114.6844 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6376 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 117.4747 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 117.4747 calculate D2E/DX2 analytically ! ! A22 A(5,6,15) 119.6408 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 118.8361 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 114.6844 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3876 calculate D2E/DX2 analytically ! ! A26 A(6,1,8) 91.377 calculate D2E/DX2 analytically ! ! A27 A(6,1,9) 101.121 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3876 calculate D2E/DX2 analytically ! ! A29 A(1,6,15) 101.121 calculate D2E/DX2 analytically ! ! A30 A(1,6,16) 91.377 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 34.3885 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) -166.9955 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -176.0925 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,7) -17.4765 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 64.7742 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,10) -34.3885 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,11) 176.0925 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,4) -93.8419 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,10) 166.9955 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,11) 17.4765 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,12) 124.3946 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,13) -120.1087 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,5) 120.1087 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,12) -115.4968 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) -124.3946 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,13) 115.4968 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) -64.7742 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) 93.8419 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) -176.0925 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,14) -17.4765 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) 34.3885 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) -166.9955 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,15) 176.0925 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) -34.3885 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,15) 17.4765 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,16) 166.9955 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) -64.7742 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,7) 93.8419 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,15) -124.3946 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,16) 120.1087 calculate D2E/DX2 analytically ! ! D35 D(8,1,6,5) -120.1087 calculate D2E/DX2 analytically ! ! D36 D(8,1,6,15) 115.4968 calculate D2E/DX2 analytically ! ! D37 D(8,1,6,16) 0.0 calculate D2E/DX2 analytically ! ! D38 D(9,1,6,5) 124.3946 calculate D2E/DX2 analytically ! ! D39 D(9,1,6,15) 0.0 calculate D2E/DX2 analytically ! ! D40 D(9,1,6,16) -115.4968 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 64.7742 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,1) -93.8419 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 0.251845 1.502593 -2.332749 2 6 0 0.532185 0.190047 -2.005114 3 6 0 0.817783 -0.187788 -0.707275 4 6 0 -1.008571 0.203972 0.336007 5 6 0 -1.840294 0.698953 -0.649866 6 6 0 -1.574509 1.894353 -1.289467 7 1 0 0.189747 -0.574469 -2.680931 8 1 0 0.754837 2.288305 -1.800197 9 1 0 -0.027453 1.750665 -3.339640 10 1 0 1.355362 0.494616 -0.075381 11 1 0 0.969091 -1.225881 -0.477388 12 1 0 -1.210917 -0.758260 0.767914 13 1 0 -0.515064 0.895829 0.993076 14 1 0 -2.485292 -0.000662 -1.152849 15 1 0 -2.207461 2.218285 -2.094339 16 1 0 -1.115589 2.689518 -0.731740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381562 0.000000 3 C 2.412434 1.381562 0.000000 4 C 3.224488 2.802673 2.139505 0.000000 5 C 2.802673 2.779269 2.802673 1.381562 0.000000 6 C 2.139505 2.802673 3.224488 2.412434 1.381562 7 H 2.106958 1.076325 2.106958 3.338241 3.141320 8 H 1.074223 2.119965 2.707300 3.466614 3.253306 9 H 1.073954 2.128305 3.376592 4.106730 3.409894 10 H 2.707300 2.119965 1.074223 2.417001 3.253306 11 H 3.376592 2.128305 1.073954 2.572400 3.409894 12 H 4.106730 3.409894 2.572400 1.073954 2.128305 13 H 3.466614 3.253306 2.417001 1.074223 2.119965 14 H 3.338241 3.141320 3.338241 2.106958 1.076325 15 H 2.572400 3.409894 4.106730 3.376592 2.128305 16 H 2.417001 3.253306 3.466614 2.707300 2.119965 6 7 8 9 10 6 C 0.000000 7 H 3.338241 0.000000 8 H 2.417001 3.048031 0.000000 9 H 2.572400 2.426380 1.808569 0.000000 10 H 3.466614 3.048031 2.559871 3.761014 0.000000 11 H 4.106730 2.426380 3.761014 4.247989 1.808569 12 H 3.376592 3.726952 4.443077 4.956540 2.977689 13 H 2.707300 4.019560 3.369570 4.443077 2.191133 14 H 2.106958 3.133708 4.019560 3.726952 4.019560 15 H 1.073954 3.726952 2.977689 2.553797 4.443077 16 H 1.074223 4.019560 2.191133 2.977689 3.369570 11 12 13 14 15 11 H 0.000000 12 H 2.553797 0.000000 13 H 2.977689 1.808569 0.000000 14 H 3.726952 2.426380 3.048031 0.000000 15 H 4.956540 4.247989 3.761014 2.426380 0.000000 16 H 4.443077 3.761014 2.559871 3.048031 1.808569 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206217 1.069752 0.178445 2 6 0 0.000000 1.389635 -0.414369 3 6 0 1.206217 1.069752 0.178445 4 6 0 1.206217 -1.069752 0.178445 5 6 0 0.000000 -1.389635 -0.414369 6 6 0 -1.206217 -1.069752 0.178445 7 1 0 0.000000 1.566854 -1.476004 8 1 0 -1.279935 1.095567 1.249825 9 1 0 -2.123994 1.276899 -0.339390 10 1 0 1.279935 1.095567 1.249825 11 1 0 2.123994 1.276899 -0.339390 12 1 0 2.123994 -1.276899 -0.339390 13 1 0 1.279935 -1.095567 1.249825 14 1 0 0.000000 -1.566854 -1.476004 15 1 0 -2.123994 -1.276899 -0.339390 16 1 0 -1.279935 -1.095567 1.249825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355881 3.7593603 2.3808901 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8440718488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the checkpoint file: H:\3rd year\Comp labs\Module 3\Cop e\Chair & boat\part E.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602801882 A.U. after 1 cycles Convg = 0.6540D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652396. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.03D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.19D-03 6.11D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.66D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.57D-09 2.49D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.96D-11 2.65D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.15D-13 3.05D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652588. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 7.60D-02 1.40D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 6.46D-03 3.65D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 2.51D-04 3.88D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.26D-06 2.95D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.37D-08 3.24D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.50D-10 2.59D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.39D-12 3.48D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-14 3.16D-08. Inverted reduced A of dimension 111 with in-core refinement. Isotropic polarizability for W= 0.000000 62.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09241 -1.03907 -0.94465 -0.87846 Alpha occ. eigenvalues -- -0.77589 -0.72508 -0.66473 -0.62738 -0.61202 Alpha occ. eigenvalues -- -0.56338 -0.54056 -0.52290 -0.50436 -0.48534 Alpha occ. eigenvalues -- -0.47666 -0.31357 -0.29207 Alpha virt. eigenvalues -- 0.14553 0.17082 0.26447 0.28730 0.30582 Alpha virt. eigenvalues -- 0.31840 0.34072 0.35705 0.37629 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42544 0.43017 0.48096 0.53545 Alpha virt. eigenvalues -- 0.59315 0.63293 0.84112 0.87176 0.96821 Alpha virt. eigenvalues -- 0.96903 0.98629 1.00508 1.01013 1.07030 Alpha virt. eigenvalues -- 1.08311 1.09474 1.12995 1.16165 1.18657 Alpha virt. eigenvalues -- 1.25685 1.25773 1.31729 1.32594 1.32650 Alpha virt. eigenvalues -- 1.36825 1.37298 1.37369 1.40838 1.41354 Alpha virt. eigenvalues -- 1.43856 1.46662 1.47394 1.61241 1.78653 Alpha virt. eigenvalues -- 1.84804 1.86689 1.97392 2.11072 2.63450 Alpha virt. eigenvalues -- 2.69649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342385 0.439225 -0.105937 -0.019994 -0.033036 0.081064 2 C 0.439225 5.282128 0.439225 -0.033036 -0.086115 -0.033036 3 C -0.105937 0.439225 5.342385 0.081064 -0.033036 -0.019994 4 C -0.019994 -0.033036 0.081064 5.342385 0.439225 -0.105937 5 C -0.033036 -0.086115 -0.033036 0.439225 5.282128 0.439225 6 C 0.081064 -0.033036 -0.019994 -0.105937 0.439225 5.342385 7 H -0.043419 0.407740 -0.043419 0.000474 -0.000291 0.000474 8 H 0.395211 -0.054325 0.000903 0.000334 -0.000073 -0.016330 9 H 0.392459 -0.044203 0.003249 0.000120 0.000415 -0.009477 10 H 0.000903 -0.054325 0.395211 -0.016330 -0.000073 0.000334 11 H 0.003249 -0.044203 0.392459 -0.009477 0.000415 0.000120 12 H 0.000120 0.000415 -0.009477 0.392459 -0.044203 0.003249 13 H 0.000334 -0.000073 -0.016330 0.395211 -0.054325 0.000903 14 H 0.000474 -0.000291 0.000474 -0.043419 0.407740 -0.043419 15 H -0.009477 0.000415 0.000120 0.003249 -0.044203 0.392459 16 H -0.016330 -0.000073 0.000334 0.000903 -0.054325 0.395211 7 8 9 10 11 12 1 C -0.043419 0.395211 0.392459 0.000903 0.003249 0.000120 2 C 0.407740 -0.054325 -0.044203 -0.054325 -0.044203 0.000415 3 C -0.043419 0.000903 0.003249 0.395211 0.392459 -0.009477 4 C 0.000474 0.000334 0.000120 -0.016330 -0.009477 0.392459 5 C -0.000291 -0.000073 0.000415 -0.000073 0.000415 -0.044203 6 C 0.000474 -0.016330 -0.009477 0.000334 0.000120 0.003249 7 H 0.469627 0.002372 -0.002364 0.002372 -0.002364 -0.000007 8 H 0.002372 0.477463 -0.023485 0.001748 -0.000029 -0.000004 9 H -0.002364 -0.023485 0.468315 -0.000029 -0.000059 -0.000001 10 H 0.002372 0.001748 -0.000029 0.477463 -0.023485 0.000227 11 H -0.002364 -0.000029 -0.000059 -0.023485 0.468315 -0.000083 12 H -0.000007 -0.000004 -0.000001 0.000227 -0.000083 0.468315 13 H -0.000006 -0.000070 -0.000004 -0.001582 0.000227 -0.023485 14 H 0.000041 -0.000006 -0.000007 -0.000006 -0.000007 -0.002364 15 H -0.000007 0.000227 -0.000083 -0.000004 -0.000001 -0.000059 16 H -0.000006 -0.001582 0.000227 -0.000070 -0.000004 -0.000029 13 14 15 16 1 C 0.000334 0.000474 -0.009477 -0.016330 2 C -0.000073 -0.000291 0.000415 -0.000073 3 C -0.016330 0.000474 0.000120 0.000334 4 C 0.395211 -0.043419 0.003249 0.000903 5 C -0.054325 0.407740 -0.044203 -0.054325 6 C 0.000903 -0.043419 0.392459 0.395211 7 H -0.000006 0.000041 -0.000007 -0.000006 8 H -0.000070 -0.000006 0.000227 -0.001582 9 H -0.000004 -0.000007 -0.000083 0.000227 10 H -0.001582 -0.000006 -0.000004 -0.000070 11 H 0.000227 -0.000007 -0.000001 -0.000004 12 H -0.023485 -0.002364 -0.000059 -0.000029 13 H 0.477463 0.002372 -0.000029 0.001748 14 H 0.002372 0.469627 -0.002364 0.002372 15 H -0.000029 -0.002364 0.468315 -0.023485 16 H 0.001748 0.002372 -0.023485 0.477463 Mulliken atomic charges: 1 1 C -0.427231 2 C -0.219469 3 C -0.427231 4 C -0.427231 5 C -0.219469 6 C -0.427231 7 H 0.208785 8 H 0.217646 9 H 0.214927 10 H 0.217646 11 H 0.214927 12 H 0.214927 13 H 0.217646 14 H 0.208785 15 H 0.214927 16 H 0.217646 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005342 2 C -0.010684 3 C 0.005342 4 C 0.005342 5 C -0.010684 6 C 0.005342 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064353 2 C -0.169067 3 C 0.064353 4 C 0.064353 5 C -0.169067 6 C 0.064353 7 H 0.023023 8 H 0.003691 9 H 0.004978 10 H 0.003691 11 H 0.004978 12 H 0.004978 13 H 0.003691 14 H 0.023023 15 H 0.004978 16 H 0.003691 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073022 2 C -0.146044 3 C 0.073022 4 C 0.073022 5 C -0.146044 6 C 0.073022 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.6966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1588 Tot= 0.1588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7190 YY= -44.8211 ZZ= -36.1427 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1753 YY= -5.9268 ZZ= 2.7515 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4099 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4180 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2546 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.6845 YYYY= -435.0665 ZZZZ= -89.1618 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4117 XXZZ= -68.2444 YYZZ= -75.9933 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288440718488D+02 E-N=-9.960336456651D+02 KE= 2.312133163788D+02 Symmetry A1 KE= 7.439009041037D+01 Symmetry A2 KE= 3.974701322579D+01 Symmetry B1 KE= 4.104613282632D+01 Symmetry B2 KE= 7.603007991634D+01 Exact polarizability: 74.223 0.000 63.730 0.000 0.000 50.331 Approx polarizability: 74.143 0.000 59.551 0.000 0.000 47.599 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.5175 -1.4335 -1.4114 -0.0008 0.0020 0.0154 Low frequencies --- 7.0354 155.4534 382.1579 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1637273 6.2567705 0.3274115 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -0.5302060 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 B1 A2 A1 Frequencies -- -840.5175 155.4533 382.1579 Red. masses -- 8.4552 2.2246 5.3750 Frc consts -- 3.5194 0.0317 0.4625 IR Inten -- 1.6493 0.0000 0.0604 Raman Activ -- 27.0626 0.1934 41.8491 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.40 -0.03 0.04 -0.01 0.16 -0.01 0.28 0.00 2 6 -0.12 0.00 0.00 -0.04 0.00 0.00 0.00 0.19 0.00 3 6 0.06 -0.40 0.03 0.04 0.01 -0.16 0.01 0.28 0.00 4 6 0.06 0.40 0.03 -0.04 0.01 0.16 0.01 -0.28 0.00 5 6 -0.12 0.00 0.00 0.04 0.00 0.00 0.00 -0.19 0.00 6 6 0.06 -0.40 -0.03 -0.04 -0.01 -0.16 -0.01 -0.28 0.00 7 1 -0.05 0.00 0.00 -0.19 0.00 0.00 0.00 0.36 0.03 8 1 0.06 -0.27 -0.03 0.22 -0.12 0.17 0.00 0.07 0.00 9 1 -0.01 0.02 -0.03 -0.04 0.05 0.33 -0.02 0.28 0.01 10 1 0.06 0.27 0.03 0.22 0.12 -0.17 0.00 0.07 0.00 11 1 -0.01 -0.02 0.03 -0.04 -0.05 -0.33 0.02 0.28 0.01 12 1 -0.01 0.02 0.03 0.04 -0.05 0.33 0.02 -0.28 0.01 13 1 0.06 -0.27 0.03 -0.22 0.12 0.17 0.00 -0.07 0.00 14 1 -0.05 0.00 0.00 0.19 0.00 0.00 0.00 -0.36 0.03 15 1 -0.01 -0.02 -0.03 0.04 0.05 -0.33 -0.02 -0.28 0.01 16 1 0.06 0.27 -0.03 -0.22 -0.12 -0.17 0.00 -0.07 0.00 4 5 6 A2 B2 A1 Frequencies -- 395.2974 442.1854 459.7183 Red. masses -- 4.5466 2.1408 2.1555 Frc consts -- 0.4186 0.2466 0.2684 IR Inten -- 0.0000 12.2476 0.0036 Raman Activ -- 21.0569 18.1514 1.7783 Depolar (P) -- 0.7500 0.7500 0.1178 Depolar (U) -- 0.8571 0.8571 0.2108 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.21 -0.04 0.00 0.08 0.09 -0.05 -0.07 -0.05 2 6 0.14 0.00 0.00 0.00 -0.15 -0.01 0.00 0.14 0.12 3 6 0.16 0.21 0.04 0.00 0.08 0.09 0.05 -0.07 -0.05 4 6 -0.16 0.21 -0.04 0.00 0.08 -0.09 0.05 0.07 -0.05 5 6 -0.14 0.00 0.00 0.00 -0.15 0.01 0.00 -0.14 0.12 6 6 -0.16 -0.21 0.04 0.00 0.08 -0.09 -0.05 0.07 -0.05 7 1 0.17 0.00 0.00 0.00 -0.54 -0.07 0.00 0.47 0.17 8 1 0.16 -0.22 -0.04 0.06 0.24 0.09 -0.21 -0.18 -0.06 9 1 0.16 -0.23 -0.04 0.00 0.04 0.09 0.02 0.03 -0.14 10 1 0.16 0.22 0.04 -0.06 0.24 0.09 0.21 -0.18 -0.06 11 1 0.16 0.23 0.04 0.00 0.04 0.09 -0.02 0.03 -0.14 12 1 -0.16 0.23 -0.04 0.00 0.04 -0.09 -0.02 -0.03 -0.14 13 1 -0.16 0.22 -0.04 0.06 0.24 -0.09 0.21 0.18 -0.06 14 1 -0.17 0.00 0.00 0.00 -0.54 0.07 0.00 -0.47 0.17 15 1 -0.16 -0.23 0.04 0.00 0.04 -0.09 0.02 -0.03 -0.14 16 1 -0.16 -0.22 0.04 -0.06 0.24 -0.09 -0.21 0.18 -0.06 7 8 9 B2 A1 A1 Frequencies -- 460.0539 494.6305 858.5013 Red. masses -- 1.7178 1.8150 1.4370 Frc consts -- 0.2142 0.2616 0.6240 IR Inten -- 2.7550 0.0406 0.1267 Raman Activ -- 0.6455 8.2191 5.1342 Depolar (P) -- 0.7500 0.1993 0.7291 Depolar (U) -- 0.8571 0.3323 0.8433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.03 -0.08 0.05 -0.02 0.03 0.00 0.01 2 6 0.00 -0.03 0.12 0.00 -0.10 0.08 0.00 0.13 0.00 3 6 0.09 0.01 -0.03 0.08 0.05 -0.02 -0.03 0.00 0.01 4 6 -0.09 0.01 0.03 0.08 -0.05 -0.02 -0.03 0.00 0.01 5 6 0.00 -0.03 -0.12 0.00 0.10 0.08 0.00 -0.13 0.00 6 6 0.09 0.01 0.03 -0.08 -0.05 -0.02 0.03 0.00 0.01 7 1 0.00 -0.13 0.10 0.00 -0.32 0.04 0.00 -0.23 -0.07 8 1 -0.36 0.09 -0.05 -0.32 0.12 -0.04 -0.08 0.21 0.01 9 1 0.04 -0.03 -0.28 0.03 -0.01 -0.25 0.03 -0.38 -0.13 10 1 0.36 0.09 -0.05 0.32 0.12 -0.04 0.08 0.21 0.01 11 1 -0.04 -0.03 -0.28 -0.03 -0.01 -0.25 -0.03 -0.38 -0.13 12 1 0.04 -0.03 0.28 -0.03 0.01 -0.25 -0.03 0.38 -0.13 13 1 -0.36 0.09 0.05 0.32 -0.12 -0.04 0.08 -0.21 0.01 14 1 0.00 -0.13 -0.10 0.00 0.32 0.04 0.00 0.23 -0.07 15 1 -0.04 -0.03 0.28 0.03 0.01 -0.25 0.03 0.38 -0.13 16 1 0.36 0.09 0.05 -0.32 -0.12 -0.04 -0.08 -0.21 0.01 10 11 12 B1 B2 B1 Frequencies -- 865.7016 871.9789 885.9508 Red. masses -- 1.2596 1.4579 1.0891 Frc consts -- 0.5562 0.6531 0.5037 IR Inten -- 16.3809 72.1406 7.0570 Raman Activ -- 1.1642 6.2102 0.5866 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.03 0.03 -0.03 0.02 0.02 0.01 0.04 2 6 -0.07 0.00 0.00 0.00 0.13 0.00 -0.01 0.00 0.00 3 6 0.03 0.04 0.03 -0.03 -0.03 0.02 0.02 -0.01 -0.04 4 6 0.03 -0.04 0.03 0.03 -0.03 -0.02 0.02 0.01 -0.04 5 6 -0.07 0.00 0.00 0.00 0.13 0.00 -0.01 0.00 0.00 6 6 0.03 0.04 -0.03 -0.03 -0.03 -0.02 0.02 -0.01 0.04 7 1 -0.06 0.00 0.00 0.00 -0.39 -0.09 -0.09 0.00 0.00 8 1 0.12 -0.37 -0.03 -0.02 0.12 0.02 -0.18 0.19 0.02 9 1 -0.06 -0.30 0.04 -0.01 -0.38 -0.04 0.07 -0.36 -0.20 10 1 0.12 0.37 0.03 0.02 0.12 0.02 -0.18 -0.19 -0.02 11 1 -0.06 0.30 -0.04 0.01 -0.38 -0.04 0.07 0.36 0.20 12 1 -0.06 -0.30 -0.04 -0.01 -0.38 0.04 0.07 -0.36 0.20 13 1 0.12 -0.37 0.03 -0.02 0.12 -0.02 -0.18 0.19 -0.02 14 1 -0.06 0.00 0.00 0.00 -0.39 0.09 -0.09 0.00 0.00 15 1 -0.06 0.30 0.04 0.01 -0.38 0.04 0.07 0.36 -0.20 16 1 0.12 0.37 -0.03 0.02 0.12 -0.02 -0.18 -0.19 0.02 13 14 15 A2 A2 A1 Frequencies -- 981.2911 1085.2992 1105.5652 Red. masses -- 1.2299 1.0420 1.8282 Frc consts -- 0.6978 0.7232 1.3166 IR Inten -- 0.0000 0.0000 2.6564 Raman Activ -- 0.7918 3.8530 7.1848 Depolar (P) -- 0.7500 0.7500 0.0455 Depolar (U) -- 0.8571 0.8571 0.0870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.07 -0.01 0.01 -0.02 0.11 0.04 0.01 2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.02 3 6 -0.03 0.00 0.07 -0.01 -0.01 0.02 -0.11 0.04 0.01 4 6 0.03 0.00 -0.07 0.01 -0.01 -0.02 -0.11 -0.04 0.01 5 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.02 6 6 0.03 0.00 0.07 0.01 0.01 0.02 0.11 -0.04 0.01 7 1 0.14 0.00 0.00 0.19 0.00 0.00 0.00 0.41 0.11 8 1 0.20 -0.27 -0.04 0.26 0.24 -0.01 -0.07 -0.09 -0.01 9 1 -0.11 0.27 0.19 -0.15 -0.25 0.14 0.20 -0.18 -0.23 10 1 0.20 0.27 0.04 0.26 -0.24 0.01 0.07 -0.09 -0.01 11 1 -0.11 -0.27 -0.19 -0.15 0.25 -0.14 -0.20 -0.18 -0.23 12 1 0.11 -0.27 0.19 0.15 0.25 0.14 -0.20 0.18 -0.23 13 1 -0.20 0.27 -0.04 -0.26 -0.24 -0.01 0.07 0.09 -0.01 14 1 -0.14 0.00 0.00 -0.19 0.00 0.00 0.00 -0.41 0.11 15 1 0.11 0.27 -0.19 0.15 -0.25 -0.14 0.20 0.18 -0.23 16 1 -0.20 -0.27 0.04 -0.26 0.24 0.01 -0.07 0.09 -0.01 16 17 18 B1 B2 A1 Frequencies -- 1119.3788 1131.0463 1160.7928 Red. masses -- 1.0765 1.9134 1.2616 Frc consts -- 0.7947 1.4422 1.0016 IR Inten -- 0.2035 26.5023 0.1538 Raman Activ -- 0.0001 0.1176 19.3298 Depolar (P) -- 0.7500 0.7500 0.3212 Depolar (U) -- 0.8571 0.8571 0.4862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.03 0.14 -0.01 0.01 0.06 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 0.03 0.02 3 6 -0.02 -0.01 0.03 -0.14 -0.01 0.01 -0.06 -0.03 0.00 4 6 -0.02 0.01 0.03 0.14 -0.01 -0.01 -0.06 0.03 0.00 5 6 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.03 0.02 6 6 -0.02 -0.01 -0.03 -0.14 -0.01 -0.01 0.06 0.03 0.00 7 1 0.26 0.00 0.00 0.00 0.18 0.08 0.00 -0.13 0.00 8 1 0.25 0.25 -0.01 -0.08 0.17 -0.01 -0.03 0.24 -0.01 9 1 -0.17 -0.19 0.15 0.32 0.05 -0.27 0.20 0.36 -0.10 10 1 0.25 -0.25 0.01 0.08 0.17 -0.01 0.03 0.24 -0.01 11 1 -0.17 0.19 -0.15 -0.32 0.05 -0.27 -0.20 0.36 -0.10 12 1 -0.17 -0.19 -0.15 0.32 0.05 0.27 -0.20 -0.36 -0.10 13 1 0.25 0.25 0.01 -0.08 0.17 0.01 0.03 -0.24 -0.01 14 1 0.26 0.00 0.00 0.00 0.18 -0.08 0.00 0.13 0.00 15 1 -0.17 0.19 0.15 -0.32 0.05 0.27 0.20 -0.36 -0.10 16 1 0.25 -0.25 -0.01 0.08 0.17 0.01 -0.03 -0.24 -0.01 19 20 21 B2 A1 A2 Frequencies -- 1162.4391 1188.3272 1198.3160 Red. masses -- 1.2218 1.2173 1.2363 Frc consts -- 0.9727 1.0128 1.0460 IR Inten -- 31.3709 0.0000 0.0000 Raman Activ -- 2.9738 5.3388 6.9351 Depolar (P) -- 0.7500 0.1478 0.7500 Depolar (U) -- 0.8571 0.2575 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 -0.04 -0.02 0.02 -0.01 -0.07 0.00 2 6 0.00 0.06 0.04 0.00 -0.03 -0.05 -0.01 0.00 0.00 3 6 -0.02 -0.03 -0.03 0.04 -0.02 0.02 -0.01 0.07 0.00 4 6 0.02 -0.03 0.03 0.04 0.02 0.02 0.01 0.07 0.00 5 6 0.00 0.06 -0.04 0.00 0.03 -0.05 0.01 0.00 0.00 6 6 -0.02 -0.03 0.03 -0.04 0.02 0.02 0.01 -0.07 0.00 7 1 0.00 -0.46 -0.05 0.00 0.44 0.02 -0.02 0.00 0.00 8 1 0.02 -0.09 -0.03 -0.02 0.38 0.03 0.02 0.36 0.00 9 1 0.07 0.35 0.02 -0.05 -0.03 0.02 0.05 0.33 0.04 10 1 -0.02 -0.09 -0.03 0.02 0.38 0.03 0.02 -0.36 0.00 11 1 -0.07 0.35 0.02 0.05 -0.03 0.02 0.05 -0.33 -0.04 12 1 0.07 0.35 -0.02 0.05 0.03 0.02 -0.05 -0.33 0.04 13 1 0.02 -0.09 0.03 0.02 -0.38 0.03 -0.02 -0.36 0.00 14 1 0.00 -0.46 0.05 0.00 -0.44 0.02 0.02 0.00 0.00 15 1 -0.07 0.35 -0.02 -0.05 0.03 0.02 -0.05 0.33 -0.04 16 1 -0.02 -0.09 0.03 -0.02 -0.38 0.03 -0.02 0.36 0.00 22 23 24 B2 B1 B2 Frequencies -- 1218.6570 1396.1335 1403.1276 Red. masses -- 1.2701 1.4485 2.0933 Frc consts -- 1.1114 1.6635 2.4282 IR Inten -- 20.4182 3.5488 2.1006 Raman Activ -- 3.2504 7.0556 2.6202 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.05 0.02 0.05 -0.02 -0.03 0.09 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 -0.17 3 6 -0.03 0.07 0.00 -0.05 -0.02 -0.05 0.02 -0.03 0.09 4 6 0.03 0.07 0.00 -0.05 0.02 -0.05 -0.02 -0.03 -0.09 5 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 0.17 6 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 0.02 -0.03 -0.09 7 1 0.00 -0.15 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 8 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 9 1 0.05 -0.13 -0.09 -0.08 -0.11 0.06 0.07 0.15 -0.04 10 1 0.06 -0.45 -0.01 -0.20 0.23 -0.05 0.41 -0.06 0.07 11 1 -0.05 -0.13 -0.09 -0.08 0.11 -0.06 -0.07 0.15 -0.04 12 1 0.05 -0.13 0.09 -0.08 -0.11 -0.06 0.07 0.15 0.04 13 1 -0.06 -0.45 0.01 -0.20 -0.23 -0.05 -0.41 -0.06 -0.07 14 1 0.00 -0.15 0.02 0.50 0.00 0.00 0.00 0.04 0.18 15 1 -0.05 -0.13 0.09 -0.08 0.11 0.06 -0.07 0.15 0.04 16 1 0.06 -0.45 0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 25 26 27 A1 A2 B1 Frequencies -- 1417.7217 1423.0284 1582.7197 Red. masses -- 1.8754 1.3477 1.3363 Frc consts -- 2.2209 1.6079 1.9723 IR Inten -- 0.1047 0.0000 10.4119 Raman Activ -- 9.9450 8.8223 0.0162 Depolar (P) -- 0.0494 0.7500 0.7500 Depolar (U) -- 0.0941 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.04 -0.02 0.06 -0.01 0.02 -0.03 2 6 0.00 -0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 3 6 -0.01 0.01 -0.08 -0.04 0.02 -0.06 -0.01 -0.02 0.03 4 6 -0.01 -0.01 -0.08 0.04 0.02 0.06 -0.01 0.02 0.03 5 6 0.00 0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 6 6 0.01 -0.01 -0.08 0.04 -0.02 -0.06 -0.01 -0.02 -0.03 7 1 0.00 -0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 8 1 0.39 0.20 -0.06 -0.19 -0.02 0.05 -0.15 0.01 -0.03 9 1 -0.08 -0.10 0.06 -0.05 0.01 0.06 -0.19 -0.08 0.24 10 1 -0.39 0.20 -0.06 -0.19 0.02 -0.05 -0.15 -0.01 0.03 11 1 0.08 -0.10 0.06 -0.05 -0.01 -0.06 -0.19 0.08 -0.24 12 1 0.08 0.10 0.06 0.05 -0.01 0.06 -0.19 -0.08 -0.24 13 1 -0.39 -0.20 -0.06 0.19 0.02 0.05 -0.15 0.01 0.03 14 1 0.00 0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 15 1 -0.08 0.10 0.06 0.05 0.01 -0.06 -0.19 0.08 0.24 16 1 0.39 -0.20 -0.06 0.19 -0.02 -0.05 -0.15 -0.01 -0.03 28 29 30 A2 B2 B1 Frequencies -- 1599.6044 1671.3898 1686.9079 Red. masses -- 1.1990 1.2687 1.5049 Frc consts -- 1.8075 2.0882 2.5231 IR Inten -- 0.0000 0.5796 0.0554 Raman Activ -- 9.3467 3.5574 23.4596 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.07 -0.02 -0.02 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 -0.10 0.00 0.00 3 6 0.01 0.00 0.03 0.06 -0.01 0.04 0.07 0.02 0.02 4 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 0.07 -0.02 0.02 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 6 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.07 0.02 -0.02 7 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.24 0.00 0.00 8 1 -0.26 0.05 -0.03 0.32 -0.04 0.06 -0.34 0.09 -0.05 9 1 -0.19 -0.03 0.30 0.16 0.03 -0.33 -0.08 0.06 0.27 10 1 -0.26 -0.05 0.03 -0.32 -0.04 0.06 -0.34 -0.09 0.05 11 1 -0.19 0.03 -0.30 -0.16 0.03 -0.33 -0.08 -0.06 -0.27 12 1 0.19 0.03 0.30 0.16 0.03 0.33 -0.08 0.06 -0.27 13 1 0.26 -0.05 -0.03 0.32 -0.04 -0.06 -0.34 0.09 0.05 14 1 0.29 0.00 0.00 0.00 0.00 0.04 0.24 0.00 0.00 15 1 0.19 -0.03 -0.30 -0.16 0.03 0.33 -0.08 -0.06 0.27 16 1 0.26 0.05 0.03 -0.32 -0.04 -0.06 -0.34 -0.09 -0.05 31 32 33 A1 A2 B2 Frequencies -- 1687.1404 1747.1126 3302.3122 Red. masses -- 1.2398 2.8479 1.0698 Frc consts -- 2.0792 5.1218 6.8738 IR Inten -- 8.5358 0.0000 0.1745 Raman Activ -- 10.5005 22.0215 19.9550 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.04 0.12 0.02 -0.03 0.02 0.00 -0.01 2 6 0.00 -0.02 0.03 -0.22 0.00 0.00 0.00 0.01 -0.04 3 6 -0.06 0.01 -0.04 0.12 -0.02 0.03 -0.02 0.00 -0.01 4 6 -0.06 -0.01 -0.04 -0.12 -0.02 -0.03 0.02 0.00 0.01 5 6 0.00 0.02 0.03 0.22 0.00 0.00 0.00 0.01 0.04 6 6 0.06 -0.01 -0.04 -0.12 0.02 0.03 -0.02 0.00 0.01 7 1 0.00 0.00 0.04 0.38 0.00 0.00 0.00 -0.09 0.52 8 1 -0.32 0.07 -0.06 -0.30 0.02 -0.07 -0.01 0.00 0.20 9 1 -0.16 -0.01 0.33 0.00 0.01 0.20 -0.22 0.05 -0.13 10 1 0.32 0.07 -0.06 -0.30 -0.02 0.07 0.01 0.00 0.20 11 1 0.16 -0.01 0.33 0.00 -0.01 -0.20 0.22 0.05 -0.13 12 1 0.16 0.01 0.33 0.00 -0.01 0.20 -0.22 0.05 0.13 13 1 0.32 -0.07 -0.06 0.30 -0.02 -0.07 -0.01 0.00 -0.20 14 1 0.00 0.00 0.04 -0.38 0.00 0.00 0.00 -0.09 -0.52 15 1 -0.16 0.01 0.33 0.00 0.01 -0.20 0.22 0.05 0.13 16 1 -0.32 -0.07 -0.06 0.30 0.02 0.07 0.01 0.00 -0.20 34 35 36 A2 A1 B2 Frequencies -- 3302.8840 3307.7556 3309.2226 Red. masses -- 1.0589 1.0813 1.0765 Frc consts -- 6.8061 6.9703 6.9458 IR Inten -- 0.0000 27.3918 31.2657 Raman Activ -- 27.1829 76.8264 2.7026 Depolar (P) -- 0.7500 0.7113 0.7500 Depolar (U) -- 0.8571 0.8313 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.04 3 6 0.03 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.02 4 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 0.04 6 6 -0.03 0.00 0.02 0.01 0.00 0.00 0.02 0.00 -0.02 7 1 0.00 0.00 0.00 0.00 -0.11 0.64 0.00 -0.07 0.43 8 1 -0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 -0.34 9 1 -0.26 0.05 -0.16 -0.15 0.03 -0.09 0.16 -0.03 0.10 10 1 -0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 -0.34 11 1 -0.26 -0.05 0.16 0.15 0.03 -0.09 -0.16 -0.03 0.10 12 1 0.26 -0.05 -0.16 0.15 -0.03 -0.09 0.16 -0.03 -0.10 13 1 0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 0.34 14 1 0.00 0.00 0.00 0.00 0.11 0.64 0.00 -0.07 -0.43 15 1 0.26 0.05 0.16 -0.15 -0.03 -0.09 -0.16 -0.03 -0.10 16 1 0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 0.34 37 38 39 B1 A1 A2 Frequencies -- 3317.5065 3324.7190 3379.7408 Red. masses -- 1.0557 1.0647 1.1151 Frc consts -- 6.8455 6.9341 7.5045 IR Inten -- 31.0273 0.9707 0.0000 Raman Activ -- 0.3011 363.0098 23.5446 Depolar (P) -- 0.7500 0.0787 0.7500 Depolar (U) -- 0.8571 0.1459 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.03 0.00 0.02 -0.03 0.01 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.03 -0.01 -0.02 0.03 0.00 0.02 -0.03 -0.01 0.04 4 6 -0.03 0.01 -0.02 0.03 0.00 0.02 0.03 -0.01 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.03 -0.01 0.02 -0.03 0.00 0.02 0.03 0.01 0.04 7 1 0.00 0.00 0.00 0.00 -0.04 0.23 0.00 0.00 0.00 8 1 0.02 0.00 -0.36 0.02 0.00 -0.36 -0.03 0.00 0.30 9 1 0.29 -0.06 0.17 0.26 -0.05 0.15 0.34 -0.07 0.19 10 1 0.02 0.00 0.36 -0.02 0.00 -0.36 -0.03 0.00 -0.30 11 1 0.29 0.06 -0.17 -0.26 -0.05 0.15 0.34 0.07 -0.19 12 1 0.29 -0.06 -0.17 -0.26 0.05 0.15 -0.34 0.07 0.19 13 1 0.02 0.00 0.36 -0.02 0.00 -0.36 0.03 0.00 0.30 14 1 0.00 0.00 0.00 0.00 0.04 0.23 0.00 0.00 0.00 15 1 0.29 0.06 0.17 0.26 0.05 0.15 -0.34 -0.07 -0.19 16 1 0.02 0.00 -0.36 0.02 0.00 -0.36 0.03 0.00 -0.30 40 41 42 B2 B1 A1 Frequencies -- 3383.8725 3396.8256 3403.6883 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5731 7.6030 IR Inten -- 1.5645 12.4842 40.1792 Raman Activ -- 36.1035 91.6932 97.5954 Depolar (P) -- 0.7500 0.7500 0.6054 Depolar (U) -- 0.8571 0.8571 0.7542 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 0.02 -0.01 0.04 0.02 0.00 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 -0.01 0.04 0.02 0.01 -0.04 -0.02 0.00 0.04 4 6 0.03 -0.01 -0.04 0.02 -0.01 -0.04 -0.02 0.00 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 -0.01 -0.04 0.02 0.01 0.04 0.02 0.00 0.04 7 1 0.00 0.03 -0.15 0.00 0.00 0.00 0.00 0.02 -0.13 8 1 0.03 0.00 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 9 1 -0.33 0.07 -0.18 -0.31 0.07 -0.17 -0.30 0.06 -0.17 10 1 -0.03 0.00 -0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 0.07 -0.18 -0.31 -0.07 0.17 0.30 0.06 -0.17 12 1 -0.33 0.07 0.18 -0.31 0.07 0.17 0.30 -0.06 -0.17 13 1 0.03 0.00 0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 14 1 0.00 0.03 0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 15 1 0.33 0.07 0.18 -0.31 -0.07 -0.17 -0.30 -0.06 -0.17 16 1 -0.03 0.00 0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 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 -- 397.90677 480.06603 758.01113 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21767 0.18042 0.11426 Rotational constants (GHZ): 4.53559 3.75936 2.38089 1 imaginary frequencies ignored. Zero-point vibrational energy 398752.2 (Joules/Mol) 95.30405 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.66 549.84 568.74 636.21 661.43 (Kelvin) 661.91 711.66 1235.19 1245.55 1254.58 1274.68 1411.86 1561.50 1590.66 1610.53 1627.32 1670.12 1672.49 1709.74 1724.11 1753.37 2008.72 2018.79 2039.78 2047.42 2277.18 2301.47 2404.75 2427.08 2427.42 2513.70 4751.28 4752.11 4759.12 4761.23 4773.15 4783.52 4862.69 4868.63 4887.27 4897.14 Zero-point correction= 0.151877 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123688 Sum of electronic and zero-point Energies= -231.450925 Sum of electronic and thermal Energies= -231.445298 Sum of electronic and thermal Enthalpies= -231.444354 Sum of electronic and thermal Free Energies= -231.479114 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.557 73.159 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.096 Vibrational 97.058 15.595 8.934 Vibration 1 0.620 1.897 2.604 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.378 0.820 Vibration 5 0.818 1.339 0.767 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.128145D-56 -56.892299 -130.999360 Total V=0 0.924642D+13 12.965974 29.855257 Vib (Bot) 0.643737D-69 -69.191292 -159.318837 Vib (Bot) 1 0.130228D+01 0.114706 0.264120 Vib (Bot) 2 0.472403D+00 -0.325688 -0.749924 Vib (Bot) 3 0.452438D+00 -0.344441 -0.793104 Vib (Bot) 4 0.390266D+00 -0.408639 -0.940926 Vib (Bot) 5 0.370069D+00 -0.431717 -0.994065 Vib (Bot) 6 0.369697D+00 -0.432154 -0.995072 Vib (Bot) 7 0.333855D+00 -0.476442 -1.097049 Vib (V=0) 0.464495D+01 0.666981 1.535780 Vib (V=0) 1 0.189497D+01 0.277603 0.639204 Vib (V=0) 2 0.118787D+01 0.074769 0.172161 Vib (V=0) 3 0.117431D+01 0.069785 0.160685 Vib (V=0) 4 0.113428D+01 0.054719 0.125996 Vib (V=0) 5 0.112205D+01 0.050014 0.115161 Vib (V=0) 6 0.112183D+01 0.049928 0.114964 Vib (V=0) 7 0.110121D+01 0.041872 0.096414 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681076D+05 4.833195 11.128844 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016838 -0.000130153 -0.000069536 2 6 0.000102502 0.000171518 0.000142680 3 6 -0.000005822 -0.000062473 -0.000134617 4 6 -0.000128937 -0.000036064 -0.000064289 5 6 0.000125519 0.000166581 0.000129531 6 6 -0.000106278 -0.000103744 0.000000793 7 1 0.000017355 -0.000009493 -0.000015914 8 1 0.000036521 0.000008459 -0.000022055 9 1 -0.000054150 0.000002889 0.000025612 10 1 0.000042254 -0.000008666 -0.000005588 11 1 -0.000055337 0.000006434 0.000022203 12 1 0.000045806 -0.000015261 -0.000035573 13 1 -0.000026687 0.000006122 0.000033794 14 1 -0.000024154 -0.000000589 0.000007797 15 1 0.000046993 -0.000018807 -0.000032164 16 1 -0.000032421 0.000023247 0.000017327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171518 RMS 0.000069528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112372 RMS 0.000034749 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07814 0.00295 0.00918 0.01562 0.01655 Eigenvalues --- 0.01701 0.03079 0.03117 0.03762 0.03991 Eigenvalues --- 0.04926 0.04997 0.05491 0.05886 0.06445 Eigenvalues --- 0.06458 0.06622 0.06645 0.06923 0.07539 Eigenvalues --- 0.08527 0.08746 0.10169 0.13082 0.13189 Eigenvalues --- 0.14234 0.16298 0.22120 0.38539 0.38624 Eigenvalues --- 0.38976 0.39090 0.39278 0.39610 0.39765 Eigenvalues --- 0.39800 0.39881 0.40187 0.40262 0.47996 Eigenvalues --- 0.48466 0.577531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R1 R4 1 0.55517 -0.55517 -0.15010 0.15010 -0.15010 R12 D25 D2 D9 D29 1 0.15010 -0.11736 0.11736 0.11736 -0.11736 Angle between quadratic step and forces= 44.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070063 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 9.06D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61077 -0.00008 0.00000 -0.00022 -0.00022 2.61055 R2 2.02999 0.00001 0.00000 0.00005 0.00005 2.03003 R3 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R4 2.61077 -0.00008 0.00000 -0.00022 -0.00022 2.61055 R5 2.03396 0.00001 0.00000 0.00008 0.00008 2.03404 R6 4.04308 0.00006 0.00000 0.00090 0.00090 4.04398 R7 2.02999 0.00001 0.00000 0.00005 0.00005 2.03003 R8 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R9 2.61077 -0.00008 0.00000 -0.00022 -0.00022 2.61055 R10 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R11 2.02999 0.00001 0.00000 0.00005 0.00005 2.03003 R12 2.61077 -0.00008 0.00000 -0.00022 -0.00022 2.61055 R13 2.03396 0.00001 0.00000 0.00008 0.00008 2.03404 R14 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R15 2.02999 0.00001 0.00000 0.00005 0.00005 2.03003 R16 4.04308 0.00006 0.00000 0.00090 0.00090 4.04398 A1 2.07408 0.00000 0.00000 0.00031 0.00030 2.07439 A2 2.08813 0.00002 0.00000 -0.00003 -0.00003 2.08810 A3 2.00162 0.00000 0.00000 0.00003 0.00003 2.00165 A4 2.12298 0.00011 0.00000 0.00081 0.00081 2.12379 A5 2.05032 -0.00006 0.00000 -0.00043 -0.00043 2.04989 A6 2.05032 -0.00006 0.00000 -0.00043 -0.00043 2.04989 A7 1.80445 -0.00002 0.00000 -0.00004 -0.00004 1.80442 A8 2.07408 0.00000 0.00000 0.00031 0.00030 2.07439 A9 2.08813 0.00002 0.00000 -0.00003 -0.00003 2.08810 A10 1.59483 0.00003 0.00000 0.00030 0.00030 1.59512 A11 1.76489 -0.00002 0.00000 -0.00083 -0.00083 1.76406 A12 2.00162 0.00000 0.00000 0.00003 0.00003 2.00165 A13 1.80445 -0.00002 0.00000 -0.00004 -0.00004 1.80442 A14 1.76489 -0.00002 0.00000 -0.00083 -0.00083 1.76406 A15 1.59483 0.00003 0.00000 0.00030 0.00030 1.59512 A16 2.08813 0.00002 0.00000 -0.00003 -0.00003 2.08810 A17 2.07408 0.00000 0.00000 0.00031 0.00030 2.07439 A18 2.00162 0.00000 0.00000 0.00003 0.00003 2.00165 A19 2.12298 0.00011 0.00000 0.00081 0.00081 2.12379 A20 2.05032 -0.00006 0.00000 -0.00043 -0.00043 2.04989 A21 2.05032 -0.00006 0.00000 -0.00043 -0.00043 2.04989 A22 2.08813 0.00002 0.00000 -0.00003 -0.00003 2.08810 A23 2.07408 0.00000 0.00000 0.00031 0.00030 2.07439 A24 2.00162 0.00000 0.00000 0.00003 0.00003 2.00165 A25 1.80445 -0.00002 0.00000 -0.00004 -0.00004 1.80442 A26 1.59483 0.00003 0.00000 0.00030 0.00030 1.59512 A27 1.76489 -0.00002 0.00000 -0.00083 -0.00083 1.76406 A28 1.80445 -0.00002 0.00000 -0.00004 -0.00004 1.80442 A29 1.76489 -0.00002 0.00000 -0.00083 -0.00083 1.76406 A30 1.59483 0.00003 0.00000 0.00030 0.00030 1.59512 D1 0.60019 0.00004 0.00000 0.00080 0.00080 0.60100 D2 -2.91462 0.00001 0.00000 0.00059 0.00059 -2.91404 D3 -3.07339 0.00006 0.00000 0.00145 0.00145 -3.07194 D4 -0.30502 0.00003 0.00000 0.00123 0.00123 -0.30379 D5 1.13052 -0.00002 0.00000 -0.00037 -0.00037 1.13015 D6 -0.60019 -0.00004 0.00000 -0.00080 -0.00080 -0.60100 D7 3.07339 -0.00006 0.00000 -0.00145 -0.00145 3.07194 D8 -1.63785 0.00001 0.00000 -0.00016 -0.00016 -1.63801 D9 2.91462 -0.00001 0.00000 -0.00059 -0.00059 2.91404 D10 0.30502 -0.00003 0.00000 -0.00123 -0.00123 0.30379 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.17110 0.00000 0.00000 -0.00040 -0.00040 2.17070 D13 -2.09629 0.00000 0.00000 -0.00040 -0.00040 -2.09669 D14 2.09629 0.00000 0.00000 0.00040 0.00040 2.09669 D15 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.17110 0.00000 0.00000 0.00040 0.00040 -2.17070 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01580 0.00000 0.00000 0.00000 0.00000 2.01580 D20 -1.13052 0.00002 0.00000 0.00037 0.00037 -1.13015 D21 1.63785 -0.00001 0.00000 0.00016 0.00016 1.63801 D22 -3.07339 0.00006 0.00000 0.00145 0.00145 -3.07194 D23 -0.30502 0.00003 0.00000 0.00123 0.00123 -0.30379 D24 0.60019 0.00004 0.00000 0.00080 0.00080 0.60100 D25 -2.91462 0.00001 0.00000 0.00059 0.00059 -2.91404 D26 3.07339 -0.00006 0.00000 -0.00145 -0.00145 3.07194 D27 -0.60019 -0.00004 0.00000 -0.00080 -0.00080 -0.60100 D28 0.30502 -0.00003 0.00000 -0.00123 -0.00123 0.30379 D29 2.91462 -0.00001 0.00000 -0.00059 -0.00059 2.91404 D30 -1.13052 0.00002 0.00000 0.00037 0.00037 -1.13015 D31 1.63785 -0.00001 0.00000 0.00016 0.00016 1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.17110 0.00000 0.00000 0.00040 0.00040 -2.17070 D34 2.09629 0.00000 0.00000 0.00040 0.00040 2.09669 D35 -2.09629 0.00000 0.00000 -0.00040 -0.00040 -2.09669 D36 2.01580 0.00000 0.00000 0.00000 0.00000 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.17110 0.00000 0.00000 -0.00040 -0.00040 2.17070 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D41 1.13052 -0.00002 0.00000 -0.00037 -0.00037 1.13015 D42 -1.63785 0.00001 0.00000 -0.00016 -0.00016 -1.63801 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001917 0.001800 NO RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-6.081099D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-16|Freq|RHF|3-21G|C6H10|SL307|11-Dec-2009|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card R equired||0,1|C,0.2518446957,1.5025929379,-2.3327485418|C,0.5321850936, 0.1900465081,-2.0051143778|C,0.8177825596,-0.1877879595,-0.7072745507| C,-1.0085714061,0.2039722701,0.3360069043|C,-1.8402935694,0.6989526694 ,-0.6498661412|C,-1.57450927,1.8943531676,-1.2894670868|H,0.1897473026 ,-0.574468549,-2.6809314887|H,0.7548369094,2.2883046404,-1.800196674|H ,-0.0274531181,1.7506645566,-3.3396404984|H,1.3553622166,0.494615664,- 0.0753814068|H,0.9690912483,-1.225880517,-0.477388205|H,-1.2109168804, -0.758260055,0.7679136889|H,-0.5150636097,0.895829484,0.9930755377|H,- 2.4852920829,-0.0006619027,-1.1528492906|H,-2.2074612468,2.2182850185, -2.0943386045|H,-1.1155889169,2.6895184604,-0.7317397296||Version=IA32 W-G09RevA.02|State=1-A1|HF=-231.6028019|RMSD=6.540e-010|RMSF=6.953e-00 5|ZeroPoint=0.1518767|Thermal=0.1575039|Dipole=0.029051,0.0430756,0.03 4681|DipoleDeriv=0.1237842,0.0002701,-0.0900063,0.1013487,-0.0013012,- 0.0391604,0.1187562,-0.022084,0.0705751,-0.489506,0.1651235,0.3172535, -0.0116954,0.039734,0.1197468,0.1333744,0.0581842,-0.0574282,0.1329547 ,-0.0739072,-0.0376823,0.1193131,0.0847863,-0.0651768,0.0596057,0.0202 121,-0.0246828,-0.0075496,0.0843562,-0.0044609,-0.1054366,0.1055128,0. 0732988,-0.1030359,-0.0180902,0.0950951,-0.285541,0.1176445,0.1968645, 0.2944632,-0.0251386,-0.0543108,0.380744,0.0072517,-0.1965207,0.033265 8,-0.0101923,0.1109099,-0.1146984,0.051451,0.0522479,-0.0965656,0.0411 714,0.1083415,0.1337253,-0.0757519,-0.1115195,-0.0055632,-0.0491322,-0 .090424,-0.0385281,-0.0659866,-0.0155249,0.0411876,-0.0794621,-0.00988 17,-0.064825,-0.022939,-0.009689,-0.0685718,-0.0457242,-0.0071745,0.07 62857,-0.0276054,0.0016285,-0.0183677,0.0460974,0.0380703,-0.0173308,0 .0623511,-0.1074494,0.0150403,0.001849,-0.0728418,-0.0663073,-0.028107 5,-0.0502055,-0.0698081,-0.0328039,0.0241412,0.0351912,0.0668697,-0.04 4374,0.0557935,-0.0909767,0.035935,-0.0273267,0.011014,0.0707193,0.069 4664,-0.0693483,0.0384958,-0.0458368,-0.0415344,0.0720142,0.016779,0.0 751661,-0.0129983,0.0590617,-0.0679992,-0.0449875,-0.0472841,-0.019230 9,-0.0724412,-0.0302066,-0.0067928,-0.0287568,0.0404682,-0.0647001,-0. 0675573,-0.1348888,-0.019471,-0.0145515,-0.1405487,-0.0389889,0.048071 1,-0.015319,0.0704199,-0.1009989,0.0487469,0.0148891,0.0329704,-0.0773 701,0.0304586,0.0153636,0.0374845,-0.0375662,-0.0808422,-0.0047621,-0. 0446392,-0.0283241,-0.0399666,-0.0753388,0.0182287|Polar=61.409471,-6. 0217294,62.5106625,-1.8008275,-10.083739,64.3638741|PolarDeriv=5.02090 72,-0.4970146,5.72971,-5.4209546,-4.0467435,-0.1341915,-1.2386524,1.49 10425,-5.4544102,-1.5034921,-2.0891332,6.0959793,-2.3346462,-2.2976668 ,-3.9100649,3.9202449,0.2096422,-0.3129446,2.1575694,0.6260821,-1.8160 357,-3.0030268,4.2354804,3.0246838,0.5265413,-0.6875481,5.0705617,2.47 01584,2.40642,-6.3415888,-2.8382036,4.6075321,-3.6882393,1.9595954,-0. 7177632,4.5802233,9.5380263,-5.2209404,-1.9219869,0.547924,-2.1435055, 3.7086573,-2.8562622,0.6392835,0.8400288,-1.4633003,-2.2481301,-0.6963 611,-2.0044603,-2.1903366,5.2202902,-0.3078866,0.3200519,-7.7392054,-5 .9051752,3.6439008,4.2053917,-1.4858455,-1.113869,-8.0936812,0.9605132 ,-2.8098286,0.166404,-0.1689463,-1.8308034,0.6904185,1.605657,0.515483 ,-1.3733839,-4.9269853,-2.8278725,7.3078324,-5.1782105,-0.8924363,1.25 03604,4.2693406,0.7707444,0.5352168,-1.6772562,5.4575131,2.0900726,-3. 3502744,1.2021373,0.2925011,5.8121214,-1.8999356,-2.4811964,3.0249238, 3.8081465,-1.4162407,-3.4788308,1.3903902,-8.7534212,4.9240631,-0.1843 188,1.7305162,4.5998759,-5.9083176,0.4682257,1.1099583,-0.4507129,-1.1 352547,0.7834895,-1.3827374,3.5881233,-3.6920694,-2.5571065,1.1342124, -0.495418,-1.2175614,-1.1144427,-0.9538952,-1.511177,-1.1473123,-0.008 2015,-0.1675541,-4.269176,-0.2246942,-3.151015,-2.4274888,0.1438881,-0 .0489766,-2.0885304,-0.2686261,-2.6842479,-4.0679972,2.2124064,2.65045 79,1.225621,1.0504177,0.3908409,0.2371697,1.2758742,2.6073937,5.206709 7,-0.011221,-0.1345067,0.4603575,1.0396435,0.7547641,1.8538559,0.41647 33,1.3550686,-0.0765223,-1.0627866,0.5133124,-0.5306535,-1.0308821,0.6 370521,-1.0632353,0.1750404,0.2710921,1.7581526,0.0290381,-2.2320613,1 .4582384,0.2274645,0.06303,-0.7269908,-0.3241056,2.5803838,-9.2495769, 3.2276662,1.4206543,1.0954489,2.4685947,0.4386344,0.3395559,1.8628465, 1.6904245,0.7261395,1.1682767,1.414007,1.4045022,2.2075235,0.0462251,0 .2077848,2.5050539,0.5335495,3.2378695,0.4866253,-1.8396414,1.5599353, 0.8073152,-0.1823721,-0.2138752,-1.1414615,3.0085914,-8.3981903,-0.601 4065,1.7840428,-0.4780383,0.9968347,-0.4747478,0.9569276,1.0624674,-1. 85626,1.1913753,-0.6608472,-1.9131614,-1.0846228,1.0657095,0.9340506,0 .3939217,-0.7394915,-1.4637365,-5.9126622,1.1140968,3.7093685,-2.68250 56,-0.1786456,0.9002977,1.9799555,-0.5916368,-2.7079865,3.1627808,1.62 65477,0.366023,-0.3250346,1.5281265,0.3012404,2.5206187,0.2249387,0.62 80974,1.674803,0.7653144,2.5520366,2.2740455,-0.4404257,0.5663329,1.21 84618,1.1159262,1.5088104,5.355289,-4.2452616,-2.1851308,-1.2160658,-1 .3841552,-0.125632,-0.3792158,-2.7662143,-2.9431262,-2.8036836,-0.9693 845,-1.1281084,-0.4735731,-2.1580875,-1.4149442,-1.0028723,-1.7439166, -1.4659862,-1.0903439,-4.0422095,1.8945603,-0.4479409,-3.1592495,1.328 7298,-1.3507586,0.8158865,-1.803726,2.5033357,1.1543953,-1.508141,0.75 52401,-2.5766809,1.8300464,-1.6634648,-2.5437693,2.0142344,-3.6900044, 0.7989896,1.2605054,2.1437367,-0.2234829,0.2708448,-0.1080685,-0.01397 78,-0.0096002,6.3336891,0.4814805,1.7045991,0.803529,-0.2854723,0.4256 348,1.9093433,0.3943106,2.4873348,1.6732533|HyperPolar=-15.1676099,3.5 970829,9.3029557,-31.7889291,-3.8169012,18.077285,20.5618641,-5.972454 ,10.6402726,-30.8760883|PG=C02V [SGV(C2H2),X(C4H8)]|NImag=1||0.1929203 6,0.10471211,0.73675551,0.23318700,-0.07336282,0.64414643,-0.05500552, 0.02026962,-0.04513303,0.28026812,-0.01863790,-0.36279515,0.09170274,0 .01338068,0.75451438,0.01566860,0.01785214,-0.15227830,0.17166378,0.01 735008,0.69162574,0.04376460,-0.03350314,-0.01753118,-0.10061197,0.051 97660,-0.14054540,0.24210577,0.01959970,-0.01758025,0.04565668,0.01433 158,-0.14910301,0.07613831,0.03089399,0.73892389,-0.08187498,0.0853222 3,0.00718191,-0.07843087,0.00272728,-0.32036402,0.29488175,-0.04770317 ,0.59279264,-0.08362747,0.07564949,0.02417797,0.01228803,-0.08160385,0 .09513902,0.07336650,-0.00461474,-0.12537149,0.27547866,0.03303159,-0. 02772266,-0.00446725,-0.00578027,0.02555945,-0.03220528,-0.02838382,-0 .01959156,0.04103363,0.14904076,0.68670243,-0.00549233,0.00241606,0.00 154760,0.00695298,0.00482971,-0.01279952,-0.00682590,0.00202733,-0.009 13261,0.26885180,-0.11369875,0.61164121,0.00387931,-0.01239007,-0.0000 6835,-0.02687377,0.02111450,-0.00855019,-0.03730668,0.00213717,0.03644 626,-0.16323048,0.03349115,-0.16800662,0.48619024,-0.06995328,0.051520 88,0.02321161,0.03168071,-0.05314932,0.05276783,0.05698603,-0.00358503 ,-0.07458745,-0.03627463,-0.13140136,0.08002683,0.14396151,0.68901928, 0.07741879,-0.05148647,-0.03035222,0.00243794,0.05644666,-0.05664585,- 0.04386363,-0.00083438,0.06593967,-0.09383050,0.06284593,-0.27544713,0 .23576337,-0.09622437,0.55119872,0.07813689,-0.07098276,-0.03769687,-0 .04022779,0.07483082,-0.05705294,-0.04231990,-0.00082063,0.07558748,0. 08634226,-0.00464250,-0.00497639,-0.11300417,-0.00561081,-0.06727920,0 .31308720,0.03080903,-0.04071866,-0.00990216,-0.00370715,0.02063105,-0 .02219719,-0.02273911,-0.00125712,0.03616582,0.04473837,-0.03112239,0. 01891556,-0.07663908,-0.34213359,0.09810937,0.08392908,0.74014249,-0.0 7510424,0.05626913,0.00722410,0.02831037,-0.06017722,0.04464470,0.0381 4440,0.00681302,-0.06622551,-0.06792256,0.06509673,-0.02185359,0.00558 400,0.08048890,-0.11494124,0.30701090,-0.09205066,0.52059261,0.0069975 7,0.00903856,0.00300091,-0.08337009,-0.07102892,-0.06976138,0.00167594 ,-0.00761252,-0.00359553,0.00100576,-0.00091144,-0.00046691,0.00141838 ,-0.00104393,-0.00184418,0.00043813,-0.00042976,-0.00094049,0.06839993 ,-0.01561318,-0.02512704,-0.02431447,-0.06393530,-0.21666100,-0.128610 66,0.00516754,0.01001449,0.00942094,-0.00084657,0.00048357,-0.00015870 ,-0.00022401,-0.00045038,0.00040035,0.00036642,0.00048579,-0.00012979, 0.07139258,0.23272646,0.00306510,0.00874504,0.00862249,-0.06238450,-0. 12614089,-0.18104078,-0.01600544,-0.02777191,-0.02119741,0.00022395,0. 00031516,0.00051606,-0.00099152,0.00068583,0.00029806,-0.00073593,-0.0 0030387,0.00108147,0.07663094,0.13890029,0.19302377,-0.10191182,-0.124 20566,-0.08816486,0.00464551,0.02149876,-0.00421856,-0.00877293,0.0000 2036,0.01161737,0.01013022,-0.00406944,0.00170626,-0.00116995,0.008874 10,-0.00780326,-0.02346448,-0.00973354,0.00716326,0.00612805,0.0025472 9,-0.00301172,0.11682830,-0.10428918,-0.22528467,-0.10638599,-0.018865 10,-0.02607013,-0.02181094,0.00109751,0.00179135,-0.00235574,-0.001186 87,0.00019140,-0.00029756,0.00024104,-0.00047987,0.00119150,0.00280016 ,-0.00083311,-0.00251826,0.00030309,-0.00482393,0.00278888,0.11135877, 0.24401016,-0.08756484,-0.10163820,-0.13850711,0.00670553,-0.00105245, 0.01213986,0.00592676,0.00060591,-0.00624777,-0.00640828,0.00216448,-0 .00076844,0.00153191,-0.00500275,0.00516413,0.01268581,0.00440340,-0.0 0582430,-0.00362711,0.00168535,0.00203073,0.08458903,0.12230449,0.1428 1130,-0.05942071,0.00778504,-0.08114412,-0.00269806,0.00751019,-0.0164 4717,0.00206171,0.00142144,0.00552321,0.00699279,-0.00355535,0.0004680 9,-0.00082291,0.00591061,-0.00454591,-0.00653357,-0.00464616,0.0152763 3,-0.00451867,0.00006984,0.00270762,-0.00222644,0.00516653,-0.01526853 ,0.06583515,0.01513321,-0.08322635,0.05904353,0.00829893,-0.00236290,0 .03885132,0.00057734,-0.00678752,0.00012317,0.00027035,-0.00008027,-0. 00048700,-0.00013553,0.00021059,-0.00000882,0.00047935,-0.00086270,-0. 00115545,0.00014927,0.00133306,-0.00045868,-0.00574581,0.00847133,-0.0 2506130,-0.02000327,0.08300176,-0.09092039,0.07085081,-0.33542676,-0.0 0046175,-0.00579026,0.00006746,-0.00105528,0.00150181,-0.00031848,-0.0 0192877,0.00109059,-0.00018975,0.00006975,-0.00182115,0.00144054,0.000 94329,0.00123068,-0.00620252,0.00211980,0.00056268,0.00033413,-0.00273 995,0.00505043,-0.01254591,0.09252111,-0.07230795,0.35231422,-0.011805 66,0.00783939,0.00440050,0.00452179,-0.01511940,0.01025252,-0.11469497 ,-0.10050558,-0.11961566,-0.02706421,-0.00109101,-0.00149426,0.0043649 2,-0.00803598,0.00850543,0.00755781,0.00499574,-0.00722031,0.00677155, -0.00006595,-0.00219938,0.00092175,0.00001440,-0.00137802,0.00086569,0 .00014433,0.00000009,0.12531325,0.00330324,-0.00109513,-0.00048190,0.0 0547206,0.01171533,0.00380513,-0.10027069,-0.19403308,-0.11056908,0.00 515849,-0.00157660,-0.00076731,-0.00038519,0.00252006,-0.00183632,-0.0 0215326,-0.00104920,0.00152104,-0.00078940,0.00050366,0.00274522,-0.00 104898,0.00043242,0.00065331,-0.00009355,0.00004634,-0.00016733,0.1063 8170,0.19804450,0.00649397,-0.00464786,-0.00032856,-0.02123351,-0.0238 3749,-0.02552188,-0.09925964,-0.10830081,-0.15697554,0.01251642,-0.001 14926,-0.00148107,-0.00185119,0.00401596,-0.00337068,-0.00354256,-0.00 242643,0.00304457,-0.00467014,0.00281551,-0.00394036,-0.00068576,0.001 63985,0.00105469,0.00067070,0.00012852,0.00009324,0.10329896,0.1249161 5,0.18029201,0.00002632,0.00552378,-0.00164109,0.00356088,-0.00148526, 0.00698273,-0.04796420,0.04319564,-0.02948651,-0.01167765,0.01228515,- 0.00126042,0.00265411,-0.00440879,0.00541391,0.00489764,0.00251054,-0. 00549713,-0.00470606,0.00051274,0.00197026,0.00053011,0.00084425,-0.00 021673,0.00086688,0.00069120,-0.00009680,0.00487514,-0.01774815,0.0047 6989,0.04758715,-0.00017441,0.00136318,0.00190161,-0.00057635,-0.00482 377,-0.00292773,0.03702099,-0.35657670,0.06589790,-0.00096600,-0.00122 504,-0.00004371,-0.00006707,-0.00019092,0.00026775,0.00039403,0.000123 94,-0.00028836,0.00027327,0.00131159,0.00049226,0.00009562,0.00038458, -0.00023966,0.00032029,-0.00036808,-0.00013300,0.00460523,-0.01735855, 0.00573969,-0.04179935,0.37600289,-0.00186613,-0.00175486,-0.00643379, -0.00723723,0.04230491,-0.00373059,-0.01848986,0.05449920,-0.07353291, 0.00462250,-0.00525892,-0.00069611,-0.00097425,0.00148665,-0.00163495, -0.00132283,-0.00127087,0.00170120,0.00239165,-0.00058482,0.00054299,- 0.00007727,-0.00012164,0.00009058,-0.00031083,0.00157164,-0.00041010,0 .00413920,-0.02038864,0.00618240,0.01848525,-0.07032105,0.07756108,0.0 0399152,-0.00371405,-0.00027804,-0.00119051,0.00301097,-0.00424232,-0. 00732381,-0.00690270,0.00924379,-0.05771277,-0.06959062,0.01618776,0.0 0832772,0.03092391,-0.01644691,-0.00371158,-0.00311264,-0.00281641,-0. 00015454,0.00013256,0.00013578,-0.00053701,0.00009544,0.00021127,-0.00 048966,0.00007054,0.00024998,-0.00026023,0.00001361,0.00016217,0.00098 490,0.00036775,0.00005985,0.06172967,-0.00253156,0.00212838,0.00037436 ,0.00086005,-0.00180447,0.00228054,0.00333788,0.00176730,-0.00528892,- 0.05882661,-0.31137536,0.11204682,-0.00467009,-0.01111688,0.00385242,0 .00295994,0.00271538,0.00082127,0.00007630,-0.00003053,0.00003812,0.00 039822,0.00002602,-0.00019940,0.00019320,0.00001144,-0.00004611,-0.000 00654,0.00025565,0.00030066,-0.00066790,0.00110231,-0.00001175,0.06070 714,0.33137606,-0.00410161,0.00299194,0.00060288,0.00132318,-0.0027735 0,0.00382320,0.00449135,0.00519654,-0.00804229,0.00346777,0.11541144,- 0.10898570,0.01079755,0.01933896,-0.00220432,-0.00273196,0.00382233,-0 .00404809,0.00001426,-0.00011585,-0.00015083,0.00058014,-0.00002544,-0 .00028250,0.00038771,0.00001169,-0.00015919,0.00033868,-0.00006926,0.0 0001439,-0.00068088,-0.00044447,0.00073655,-0.01223682,-0.12401949,0.1 0804540,0.00704483,-0.00766264,-0.00175558,-0.00193914,0.00743795,-0.0 0825228,-0.01211970,0.00688543,0.02007847,-0.09666388,-0.09731147,-0.0 9046457,-0.01525051,-0.00986446,-0.02633744,-0.00988107,-0.00313838,0. 00997022,0.00036702,0.00015547,-0.00025184,-0.00134651,0.00006626,0.00 095857,-0.00072357,-0.00005627,0.00019469,0.00053020,0.00174307,0.0026 3032,-0.00015098,0.00042100,0.00006922,-0.00171727,-0.00320281,-0.0043 1387,0.12645635,-0.00128387,0.00150319,-0.00008494,0.00040293,-0.00067 816,0.00208054,0.00142394,-0.00317413,-0.00509263,-0.10295812,-0.19497 141,-0.11749634,0.00797203,0.01096164,0.01264849,0.00233492,0.00137880 ,-0.00135931,0.00021806,-0.00010949,0.00012058,0.00024403,0.00001353,- 0.00000604,0.00025246,-0.00000489,-0.00007928,-0.00005624,0.00178026,0 .00088883,0.00013400,0.00013309,-0.00009362,-0.01334457,-0.01632495,-0 .02028312,0.10340906,0.19926719,-0.00514410,0.00521090,0.00100516,0.00 187310,-0.00484977,0.00613162,0.00577188,-0.00609016,-0.01482806,-0.10 878842,-0.11029085,-0.17406830,-0.00928140,-0.02698032,-0.00499589,0.0 0752484,0.00116610,-0.00472708,0.00006337,-0.00009577,0.00024974,0.001 15806,0.00007753,-0.00078396,0.00055617,0.00009966,-0.00006503,-0.0006 2916,0.00056017,0.00125726,0.00034593,0.00000362,0.00002770,0.00725762 ,0.01047409,0.01174121,0.10504322,0.12610001,0.17792622,0.00142320,-0. 00035967,0.00007792,0.00200303,0.00014673,-0.00080953,0.00099993,0.000 50048,-0.00028508,-0.01032485,-0.01696930,-0.01428613,-0.16077401,-0.1 1301924,-0.08647885,-0.00043745,-0.00580112,-0.00470421,-0.00080271,0. 00032746,0.00067517,0.00006723,-0.00012240,-0.00023616,-0.00024826,0.0 0003514,0.00015379,0.00026398,-0.00016077,-0.00018971,-0.00024707,0.00 008859,0.00010145,-0.00227737,0.00203129,0.00273435,0.00292010,0.00111 602,-0.00475921,0.16435733,-0.00066882,0.00064749,0.00012242,-0.000673 19,-0.00063634,0.00036337,-0.00005141,0.00001041,-0.00065122,0.0095079 1,0.01164271,0.01070523,-0.12011286,-0.19204209,-0.08344947,-0.0204066 5,-0.02057355,-0.01901246,0.00028646,0.00024202,-0.00001278,0.00025467 ,0.00019189,0.00010920,0.00000002,-0.00008203,0.00009871,-0.00025176,0 .00006386,0.00020377,-0.00009079,0.00001901,0.00000438,0.00108427,0.00 070014,-0.00128241,0.00035392,0.00018210,0.00306670,0.13224178,0.20220 648,-0.00030952,-0.00055607,-0.00006531,-0.00166220,0.00007789,-0.0001 0064,-0.00079306,-0.00027251,0.00099505,-0.01661763,-0.02082516,-0.010 82484,-0.09385573,-0.08591924,-0.12825577,0.00997302,0.01665127,0.0115 0401,0.00063252,-0.00002706,-0.00008996,-0.00031154,0.00015628,0.00024 814,0.00000601,-0.00003753,-0.00000560,0.00018318,0.00025629,0.0001794 3,0.00002617,0.00006595,-0.00010783,0.00342143,-0.00112086,-0.00127425 ,-0.00721545,0.00320467,0.00023265,0.10650063,0.08597588,0.12758635,-0 .01131059,0.00614771,-0.00380971,0.00124923,-0.00433756,0.00278609,0.0 0250651,0.00095896,-0.00465212,-0.00201692,-0.00144111,-0.00253814,0.0 1203377,-0.01083669,0.01481748,-0.15699328,0.05368956,-0.15900501,-0.0 0011379,0.00013511,0.00019013,-0.00033992,0.00011540,0.00024116,0.0011 0709,0.00012850,0.00049129,-0.00050557,0.00002743,0.00028303,-0.000501 14,0.00008173,0.00023947,0.00024615,-0.00048107,0.00000237,-0.00002253 ,-0.00015243,-0.00037646,-0.00242586,0.00220546,0.00249746,0.16368789, 0.00403276,-0.00372045,0.00149408,-0.00048220,0.00238789,-0.00163745,- 0.00193272,-0.00036961,0.00241950,-0.00097140,-0.00565361,0.00323682,0 .02305963,-0.00227149,0.02190793,0.04175202,-0.09429339,0.07249517,-0. 00002312,-0.00010470,-0.00006022,0.00016697,0.00014425,-0.00012053,-0. 00061243,0.00056117,-0.00009285,0.00040286,-0.00006513,-0.00013073,0.0 0021877,0.00000408,-0.00003978,0.00070531,-0.00017065,0.00157246,0.000 08887,0.00011173,0.00049366,0.00141849,0.00050641,-0.00139507,-0.05149 052,0.09200765,0.00939283,-0.00616230,0.00143224,-0.00100694,0.0040100 3,-0.00280888,-0.00260599,-0.00079317,0.00458588,0.00418094,0.00251358 ,0.00262624,-0.01419243,0.00583032,-0.01475576,-0.14750540,0.06872198, -0.22678715,0.00008858,0.00001906,-0.00011740,0.00009734,0.00026033,0. 00020548,-0.00061550,-0.00027869,0.00115550,0.00061946,-0.00006856,-0. 00022278,0.00037181,-0.00000716,-0.00014036,-0.00079645,0.00055090,0.0 0001321,0.00011421,-0.00004934,0.00091606,0.00335098,-0.00117780,-0.00 093202,0.15810515,-0.08037946,0.24545559,-0.01510287,0.01585227,0.0123 7851,0.00338024,-0.00869427,0.00738705,0.00463320,0.00051140,-0.010066 06,-0.01328599,0.00589771,0.00164477,-0.00043597,-0.01928905,0.0040729 6,-0.09388664,-0.09072541,-0.08824910,0.00046353,-0.00012199,-0.000018 59,0.00051789,0.00236071,0.00184966,-0.00004748,-0.00003728,0.00045916 ,-0.00165543,0.00055041,0.00060704,-0.00073604,-0.00008531,0.00016979, 0.00009479,-0.00017746,-0.00007223,0.00249664,0.00028777,-0.00061543,0 .00550277,-0.00367903,-0.00247532,-0.00660104,-0.01633329,-0.00959860, 0.11466240,0.00253056,-0.00664827,-0.00450752,-0.00067701,0.00327616,- 0.00209999,-0.00160094,-0.00044946,0.00313774,0.00388341,0.00014070,-0 .00125499,-0.01735314,-0.01741150,-0.02383055,-0.10523012,-0.23263373, -0.10681377,0.00010150,0.00020643,-0.00008302,-0.00065537,0.00183477,0 .00139418,0.00028116,0.00013906,0.00005220,0.00074884,-0.00018439,-0.0 0015634,0.00028417,0.00009841,-0.00002084,-0.00044691,0.00074014,0.000 66818,0.00067501,-0.00006848,0.00105442,-0.00147348,-0.00307850,0.0037 6528,0.00524952,0.01092587,0.00701027,0.11368282,0.24311278,0.00715187 ,-0.01004969,-0.00837075,-0.00171685,0.00517227,-0.00314210,-0.0022407 5,-0.00067266,0.00536944,0.00768728,-0.00257609,-0.00008406,0.00757886 ,0.02268238,0.00856271,-0.09088128,-0.12103532,-0.13918322,-0.00003629 ,0.00023293,-0.00016269,0.00010146,0.00004628,0.00121506,0.00021513,-0 .00003410,-0.00008175,0.00079878,-0.00010893,-0.00027712,0.00051362,0. 00003634,-0.00015586,-0.00011270,-0.00005264,0.00017033,-0.00046789,-0 .00049849,-0.00001929,-0.00184541,0.00493649,0.00091058,-0.00927219,-0 .01976355,-0.01062585,0.08252638,0.12168475,0.14587459||-0.00001684,0. 00013015,0.00006954,-0.00010250,-0.00017152,-0.00014268,0.00000582,0.0 0006247,0.00013462,0.00012894,0.00003606,0.00006429,-0.00012552,-0.000 16658,-0.00012953,0.00010628,0.00010374,-0.00000079,-0.00001735,0.0000 0949,0.00001591,-0.00003652,-0.00000846,0.00002205,0.00005415,-0.00000 289,-0.00002561,-0.00004225,0.00000867,0.00000559,0.00005534,-0.000006 43,-0.00002220,-0.00004581,0.00001526,0.00003557,0.00002669,-0.0000061 2,-0.00003379,0.00002415,0.00000059,-0.00000780,-0.00004699,0.00001881 ,0.00003216,0.00003242,-0.00002325,-0.00001733|||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 16:03:24 2009.