Entering Link 1 = C:\G09W\l1.exe PID= 3304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 14-Dec-2010 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\dm108\mod3\transwork.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 -2.95879 0.96912 2.33623 C -1.74059 0.48533 2.45537 C -0.82726 0.15749 1.29992 C -0.72348 -1.38312 1.4669 C -1.60179 -1.57508 2.67868 C -2.74327 -2.23027 2.68298 H -3.57406 1.17225 3.19197 H -1.34131 0.28127 3.43451 H -1.2472 -1.11579 3.58592 H -3.12927 -2.70189 1.79785 H -3.33841 -2.32593 3.57111 H -3.39114 1.18567 1.37651 H 0.14686 0.62827 1.38833 H -1.24478 0.44042 0.33955 H -1.08597 -1.91717 0.59507 H 0.30307 -1.69082 1.63968 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.04115 -0.75574 0.20493 C -0.91946 -0.94771 1.41671 C -2.06094 -1.60289 1.42101 C -2.27645 1.59649 1.07426 C -1.05825 1.11271 1.1934 C -0.14493 0.78486 0.03795 H 0.98541 -1.06345 0.37771 H -0.56487 -0.48841 2.32395 H -0.65898 0.90864 2.17254 H -0.56245 1.06779 -0.92242 H 0.82919 1.25564 0.12636 H -0.40364 -1.2898 -0.6669 H -2.65608 -1.69856 2.30914 H -2.44694 -2.07452 0.53588 H -2.70881 1.81305 0.11454 H -2.89172 1.79963 1.93 Iteration 1 RMS(Cart)= 0.08478891 RMS(Int)= 0.21986756 Iteration 2 RMS(Cart)= 0.05232977 RMS(Int)= 0.15808425 Iteration 3 RMS(Cart)= 0.05585429 RMS(Int)= 0.10808365 Iteration 4 RMS(Cart)= 0.05793826 RMS(Int)= 0.06610072 Iteration 5 RMS(Cart)= 0.05008695 RMS(Int)= 0.03183399 Iteration 6 RMS(Cart)= 0.03651325 RMS(Int)= 0.01692915 Iteration 7 RMS(Cart)= 0.00063446 RMS(Int)= 0.01692524 Iteration 8 RMS(Cart)= 0.00000188 RMS(Int)= 0.01692524 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.01692524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4125 1.3162 1.5089 estimate D2E/DX2 ! ! R2 R(1,7) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! R3 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R4 R(2,3) 1.4125 1.5089 1.3162 estimate D2E/DX2 ! ! R5 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 2.3892 1.5531 3.2253 estimate D2E/DX2 ! ! R7 R(3,13) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R8 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R9 R(4,5) 1.4125 1.5089 1.3162 estimate D2E/DX2 ! ! R10 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R11 R(4,16) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R12 R(5,6) 1.4125 1.3162 1.5089 estimate D2E/DX2 ! ! R13 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R15 R(6,11) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! R16 R(1,6) 2.3892 3.2253 1.5531 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.4496 121.8669 112.7422 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.4319 121.8224 112.8492 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.5881 116.3104 107.7212 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.7647 124.8062 124.8062 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.6138 119.6772 115.5083 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.6138 115.5083 119.6772 estimate D2E/DX2 ! ! A7 A(2,3,4) 82.1986 100.0 64.1384 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.4496 112.7422 121.8669 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.4319 112.8492 121.8224 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7883 111.1914 98.0661 estimate D2E/DX2 ! ! A11 A(4,3,14) 110.0888 112.3108 108.8313 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.5881 107.7212 116.3104 estimate D2E/DX2 ! ! A13 A(3,4,5) 82.1986 100.0 64.1384 estimate D2E/DX2 ! ! A14 A(3,4,15) 110.0888 112.3108 108.8313 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7883 111.1914 98.0661 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.4319 112.8492 121.8224 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.4496 112.7422 121.8669 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.5881 107.7212 116.3104 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.7647 124.8062 124.8062 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.6138 115.5083 119.6772 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.6138 119.6772 115.5083 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.4319 121.8224 112.8492 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.4496 121.8669 112.7422 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.5881 116.3104 107.7212 estimate D2E/DX2 ! ! A25 A(2,1,6) 82.1986 64.1384 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7883 98.0661 111.1914 estimate D2E/DX2 ! ! A27 A(6,1,12) 110.0888 108.8313 112.3108 estimate D2E/DX2 ! ! A28 A(1,6,5) 82.1986 64.1384 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 110.0888 108.8313 112.3108 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7883 98.0661 111.1914 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -153.3688 179.0909 -127.2046 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 27.6708 0.1824 53.8461 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -3.5273 -1.1177 -4.8758 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 177.5124 179.9739 176.1749 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -105.1814 -114.6366 -95.8521 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 153.3688 127.2046 -179.0909 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 3.5273 4.8758 1.1177 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 73.7789 64.3127 83.0563 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -27.6708 -53.8461 -0.1824 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -177.5124 -176.1749 -179.9739 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 118.5549 119.9048 116.9875 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.5425 -119.2999 -121.5923 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.5425 119.2999 121.5923 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -121.9026 -120.7953 -121.4202 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -118.5549 -119.9048 -116.9875 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 121.9026 120.7953 121.4202 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 105.1814 114.6366 95.8521 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -73.7789 -64.3127 -83.0563 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -3.5273 -4.8758 -1.1177 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 177.5124 176.1749 179.9739 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -153.3688 -127.2046 179.0909 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 27.6708 53.8461 0.1824 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 3.5273 1.1177 4.8758 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 153.3688 -179.0909 127.2046 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -177.5124 -179.9739 -176.1749 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -27.6708 -0.1824 -53.8461 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 105.1814 95.8521 114.6366 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -73.7789 -83.0563 -64.3127 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -118.5549 -116.9875 -119.9048 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.5425 121.5923 119.2999 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.5425 -121.5923 -119.2999 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 121.9026 121.4202 120.7953 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 118.5549 116.9875 119.9048 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -121.9026 -121.4202 -120.7953 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -105.1814 -95.8521 -114.6366 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 73.7789 83.0563 64.3127 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 -3.064816 0.544179 2.369919 2 6 0 -1.655983 0.450005 2.408820 3 6 0 -0.808848 0.578652 1.285876 4 6 0 -0.649202 -1.791344 1.542740 5 6 0 -1.521961 -1.539605 2.624458 6 6 0 -2.905171 -1.825817 2.626783 7 1 0 -3.616198 0.860931 3.242182 8 1 0 -1.195202 0.249735 3.361369 9 1 0 -1.105528 -1.081500 3.505651 10 1 0 -3.345791 -2.321687 1.774889 11 1 0 -3.422171 -2.019466 3.554365 12 1 0 -3.554996 0.784046 1.438283 13 1 0 0.208540 0.919377 1.404311 14 1 0 -1.235926 0.819484 0.323919 15 1 0 -1.026720 -2.286249 0.660524 16 1 0 0.402566 -1.961020 1.716494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412513 0.000000 3 C 2.503144 1.412513 0.000000 4 C 3.460358 2.605254 2.389215 0.000000 5 C 2.605254 2.005744 2.605254 1.412513 0.000000 6 C 2.389215 2.605254 3.460358 2.503144 1.412513 7 H 1.079443 2.169284 3.433370 4.327323 3.244993 8 H 2.136617 1.076930 2.136617 2.787746 1.962536 9 H 2.787746 1.962536 2.787746 2.136617 1.076930 10 H 2.940441 3.307506 3.884222 2.758033 2.158652 11 H 2.846558 3.244993 4.327323 3.433370 2.169284 12 H 1.079702 2.158652 2.758033 3.884222 3.307506 13 H 3.433370 2.169284 1.079443 2.846558 3.244993 14 H 2.758033 2.158652 1.079702 2.940441 3.307506 15 H 3.884222 3.307506 2.940441 1.079702 2.158652 16 H 4.327323 3.244993 2.846558 1.079443 2.169284 6 7 8 9 10 6 C 0.000000 7 H 2.846558 0.000000 8 H 2.787746 2.499798 0.000000 9 H 2.136617 3.185265 1.342030 0.000000 10 H 1.079702 3.514986 3.708661 3.090692 0.000000 11 H 1.079443 2.903755 3.185265 2.499798 1.806573 12 H 2.940441 1.806573 3.090692 3.708661 3.130918 13 H 4.327323 4.243796 2.499798 3.185265 4.824427 14 H 3.884222 3.766122 3.090692 3.708661 4.052629 15 H 2.758033 4.824427 3.708661 3.090692 2.573160 16 H 3.433370 5.142139 3.185265 2.499798 3.766122 11 12 13 14 15 11 H 0.000000 12 H 3.514986 0.000000 13 H 5.142139 3.766122 0.000000 14 H 4.824427 2.573160 1.806573 0.000000 15 H 3.766122 4.052629 3.514986 3.130918 0.000000 16 H 4.243796 4.824427 2.903755 3.514986 1.806573 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 1.251572 -1.194607 -0.197792 2 6 0 0.000000 -1.002872 0.428305 3 6 0 -1.251572 -1.194607 -0.197792 4 6 0 -1.251572 1.194607 -0.197792 5 6 0 0.000000 1.002872 0.428305 6 6 0 1.251572 1.194607 -0.197792 7 1 0 2.121898 -1.451877 0.386625 8 1 0 0.000000 -0.671015 1.452829 9 1 0 0.000000 0.671015 1.452829 10 1 0 1.286580 1.565459 -1.211202 11 1 0 2.121898 1.451877 0.386625 12 1 0 1.286580 -1.565459 -1.211202 13 1 0 -2.121898 -1.451877 0.386625 14 1 0 -1.286580 -1.565459 -1.211202 15 1 0 -1.286580 1.565459 -1.211202 16 1 0 -2.121898 1.451877 0.386625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3171847 3.9184989 2.3845899 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 228.5805985871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) (A1) (B2) (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) = -231.442979299 A.U. after 11 cycles Convg = 0.3718D-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 -11.17233 -11.17149 -11.17107 -11.17057 Alpha occ. eigenvalues -- -11.17030 -1.10977 -1.01756 -0.92858 -0.87976 Alpha occ. eigenvalues -- -0.81912 -0.71519 -0.66626 -0.61345 -0.60486 Alpha occ. eigenvalues -- -0.56936 -0.53888 -0.53812 -0.51159 -0.49309 Alpha occ. eigenvalues -- -0.45422 -0.27063 -0.24890 Alpha virt. eigenvalues -- 0.10731 0.11351 0.24325 0.29529 0.31165 Alpha virt. eigenvalues -- 0.31968 0.34947 0.35066 0.36366 0.36569 Alpha virt. eigenvalues -- 0.37151 0.39876 0.48484 0.50254 0.54408 Alpha virt. eigenvalues -- 0.57971 0.62468 0.82476 0.85914 0.95260 Alpha virt. eigenvalues -- 0.96751 0.98258 1.02405 1.02925 1.03732 Alpha virt. eigenvalues -- 1.04902 1.07004 1.10984 1.16316 1.23475 Alpha virt. eigenvalues -- 1.25118 1.25132 1.26116 1.31593 1.32220 Alpha virt. eigenvalues -- 1.36004 1.36207 1.36923 1.37627 1.38155 Alpha virt. eigenvalues -- 1.45311 1.45415 1.60294 1.62381 1.77647 Alpha virt. eigenvalues -- 1.78664 1.79189 2.06659 2.13639 2.38524 Alpha virt. eigenvalues -- 3.02282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268670 0.469832 -0.075119 -0.004837 -0.061406 0.032038 2 C 0.469832 5.846149 0.469832 -0.061406 -0.501570 -0.061406 3 C -0.075119 0.469832 5.268670 0.032038 -0.061406 -0.004837 4 C -0.004837 -0.061406 0.032038 5.268670 0.469832 -0.075119 5 C -0.061406 -0.501570 -0.061406 0.469832 5.846149 0.469832 6 C 0.032038 -0.061406 -0.004837 -0.075119 0.469832 5.268670 7 H 0.391524 -0.048746 0.002047 -0.000019 0.000563 -0.001850 8 H -0.044252 0.419868 -0.044252 0.001589 -0.038549 0.001589 9 H 0.001589 -0.038549 0.001589 -0.044252 0.419868 -0.044252 10 H -0.001028 0.001205 0.000146 0.000210 -0.052642 0.395345 11 H -0.001850 0.000563 -0.000019 0.002047 -0.048746 0.391524 12 H 0.395345 -0.052642 0.000210 0.000146 0.001205 -0.001028 13 H 0.002047 -0.048746 0.391524 -0.001850 0.000563 -0.000019 14 H 0.000210 -0.052642 0.395345 -0.001028 0.001205 0.000146 15 H 0.000146 0.001205 -0.001028 0.395345 -0.052642 0.000210 16 H -0.000019 0.000563 -0.001850 0.391524 -0.048746 0.002047 7 8 9 10 11 12 1 C 0.391524 -0.044252 0.001589 -0.001028 -0.001850 0.395345 2 C -0.048746 0.419868 -0.038549 0.001205 0.000563 -0.052642 3 C 0.002047 -0.044252 0.001589 0.000146 -0.000019 0.000210 4 C -0.000019 0.001589 -0.044252 0.000210 0.002047 0.000146 5 C 0.000563 -0.038549 0.419868 -0.052642 -0.048746 0.001205 6 C -0.001850 0.001589 -0.044252 0.395345 0.391524 -0.001028 7 H 0.468064 -0.001322 0.000112 0.000005 -0.000129 -0.025688 8 H -0.001322 0.481936 -0.020218 -0.000068 0.000112 0.002058 9 H 0.000112 -0.020218 0.481936 0.002058 -0.001322 -0.000068 10 H 0.000005 -0.000068 0.002058 0.470239 -0.025688 -0.000146 11 H -0.000129 0.000112 -0.001322 -0.025688 0.468064 0.000005 12 H -0.025688 0.002058 -0.000068 -0.000146 0.000005 0.470239 13 H -0.000051 -0.001322 0.000112 0.000001 -0.000001 0.000011 14 H 0.000011 0.002058 -0.000068 -0.000015 0.000001 0.001568 15 H 0.000001 -0.000068 0.002058 0.001568 0.000011 -0.000015 16 H -0.000001 0.000112 -0.001322 0.000011 -0.000051 0.000001 13 14 15 16 1 C 0.002047 0.000210 0.000146 -0.000019 2 C -0.048746 -0.052642 0.001205 0.000563 3 C 0.391524 0.395345 -0.001028 -0.001850 4 C -0.001850 -0.001028 0.395345 0.391524 5 C 0.000563 0.001205 -0.052642 -0.048746 6 C -0.000019 0.000146 0.000210 0.002047 7 H -0.000051 0.000011 0.000001 -0.000001 8 H -0.001322 0.002058 -0.000068 0.000112 9 H 0.000112 -0.000068 0.002058 -0.001322 10 H 0.000001 -0.000015 0.001568 0.000011 11 H -0.000001 0.000001 0.000011 -0.000051 12 H 0.000011 0.001568 -0.000015 0.000001 13 H 0.468064 -0.025688 0.000005 -0.000129 14 H -0.025688 0.470239 -0.000146 0.000005 15 H 0.000005 -0.000146 0.470239 -0.025688 16 H -0.000129 0.000005 -0.025688 0.468064 Mulliken atomic charges: 1 1 C -0.372889 2 C -0.343510 3 C -0.372889 4 C -0.372889 5 C -0.343510 6 C -0.372889 7 H 0.215480 8 H 0.240729 9 H 0.240729 10 H 0.208800 11 H 0.215480 12 H 0.208800 13 H 0.215480 14 H 0.208800 15 H 0.208800 16 H 0.215480 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051391 2 C -0.102782 3 C 0.051391 4 C 0.051391 5 C -0.102782 6 C 0.051391 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 592.0433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3218 Tot= 0.3218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8499 YY= -43.1659 ZZ= -36.6154 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0271 YY= -4.2889 ZZ= 2.2617 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1953 XYY= 0.0000 XXY= 0.0000 XXZ= 2.9518 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.9793 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.6332 YYYY= -413.1921 ZZZZ= -91.1025 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.5180 XXZZ= -71.5638 YYZZ= -74.7501 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.285805985871D+02 E-N=-9.951154491359D+02 KE= 2.310852577624D+02 Symmetry A1 KE= 7.417113266684D+01 Symmetry A2 KE= 3.956698786691D+01 Symmetry B1 KE= 4.085579803966D+01 Symmetry B2 KE= 7.649133918898D+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 0.043590489 0.010351118 -0.004895359 2 6 -0.023479376 0.157836496 -0.043842837 3 6 -0.031301366 0.009206685 0.031091838 4 6 -0.030248098 -0.006429464 0.032786514 5 6 -0.001716458 -0.165242167 -0.008826951 6 6 0.044643757 -0.005285031 -0.003200684 7 1 0.003667356 -0.015498496 0.002177912 8 1 -0.006903019 0.051677699 -0.012722254 9 1 0.000191981 -0.053650237 -0.001306610 10 1 0.003051093 0.007456668 -0.000853546 11 1 0.001548783 0.015952510 -0.001230809 12 1 0.004024593 -0.006995298 0.000712786 13 1 -0.000205471 -0.015557677 0.004038891 14 1 -0.001783360 -0.007084050 0.003503636 15 1 -0.002756860 0.007367915 0.001937304 16 1 -0.002324043 0.015893328 0.000630170 ------------------------------------------------------------------- Cartesian Forces: Max 0.165242167 RMS 0.038175298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092714027 RMS 0.031487864 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. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00752 0.01824 0.01923 0.01924 0.03319 Eigenvalues --- 0.03364 0.03886 0.04297 0.05203 0.05209 Eigenvalues --- 0.05217 0.05346 0.05611 0.06105 0.07398 Eigenvalues --- 0.07700 0.07753 0.08066 0.08206 0.08694 Eigenvalues --- 0.08727 0.10221 0.10329 0.12361 0.15989 Eigenvalues --- 0.15997 0.17491 0.21968 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36059 0.36062 0.36062 Eigenvalues --- 0.36062 0.36368 0.36368 0.38856 0.41379 Eigenvalues --- 0.42741 0.436081000.000001000.000001000.00000 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: D39 D18 D36 D15 D40 1 0.22598 0.22598 0.22152 0.22152 0.22152 D19 D37 D16 D17 D38 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 0.06613 0.06613 0.00000 0.05611 2 R2 0.00416 0.00416 0.00000 0.01824 3 R3 0.00345 0.00345 -0.02503 0.01923 4 R4 -0.06613 -0.06613 0.00000 0.01924 5 R5 0.00000 0.00000 0.00000 0.03319 6 R6 0.57355 0.57355 -0.06440 0.03364 7 R7 -0.00416 -0.00416 0.00000 0.03886 8 R8 -0.00345 -0.00345 0.06556 0.04297 9 R9 -0.06613 -0.06613 0.00000 0.05203 10 R10 -0.00345 -0.00345 0.01080 0.05209 11 R11 -0.00416 -0.00416 0.00000 0.05217 12 R12 0.06613 0.06613 0.00000 0.05346 13 R13 0.00000 0.00000 0.00000 0.00752 14 R14 0.00345 0.00345 0.00000 0.06105 15 R15 0.00416 0.00416 0.00000 0.07398 16 R16 -0.57355 -0.57355 -0.00274 0.07700 17 A1 -0.02828 -0.02828 0.00000 0.07753 18 A2 -0.02762 -0.02762 0.00000 0.08066 19 A3 -0.02609 -0.02609 -0.00545 0.08206 20 A4 0.00000 0.00000 0.00000 0.08694 21 A5 -0.01313 -0.01313 0.00000 0.08727 22 A6 0.01313 0.01313 0.00000 0.10221 23 A7 -0.11183 -0.11183 -0.07534 0.10329 24 A8 0.02828 0.02828 0.00000 0.12361 25 A9 0.02762 0.02762 0.00000 0.15989 26 A10 -0.04190 -0.04190 0.00000 0.15997 27 A11 -0.00832 -0.00832 0.00000 0.17491 28 A12 0.02609 0.02609 0.04929 0.21968 29 A13 -0.11183 -0.11183 0.00000 0.36029 30 A14 -0.00832 -0.00832 -0.00384 0.36030 31 A15 -0.04190 -0.04190 -0.00025 0.36030 32 A16 0.02762 0.02762 -0.00107 0.36030 33 A17 0.02828 0.02828 0.00000 0.36059 34 A18 0.02609 0.02609 -0.00178 0.36062 35 A19 0.00000 0.00000 -0.00273 0.36062 36 A20 0.01313 0.01313 -0.00333 0.36062 37 A21 -0.01313 -0.01313 -0.00616 0.36368 38 A22 -0.02762 -0.02762 -0.01567 0.36368 39 A23 -0.02828 -0.02828 0.00000 0.38856 40 A24 -0.02609 -0.02609 0.00000 0.41379 41 A25 0.11183 0.11183 0.00000 0.42741 42 A26 0.04190 0.04190 -0.06449 0.43608 43 A27 0.00832 0.00832 0.000001000.00000 44 A28 0.11183 0.11183 0.000001000.00000 45 A29 0.00832 0.00832 0.000001000.00000 46 A30 0.04190 0.04190 0.000001000.00000 47 D1 0.16964 0.16964 0.000001000.00000 48 D2 0.16952 0.16952 0.000001000.00000 49 D3 -0.01324 -0.01324 0.000001000.00000 50 D4 -0.01337 -0.01337 0.000001000.00000 51 D5 0.05647 0.05647 0.000001000.00000 52 D6 0.16964 0.16964 0.000001000.00000 53 D7 -0.01324 -0.01324 0.000001000.00000 54 D8 0.05634 0.05634 0.000001000.00000 55 D9 0.16952 0.16952 0.000001000.00000 56 D10 -0.01337 -0.01337 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00915 -0.00915 0.000001000.00000 59 D13 -0.00703 -0.00703 0.000001000.00000 60 D14 0.00703 0.00703 0.000001000.00000 61 D15 -0.00212 -0.00212 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00915 0.00915 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00212 0.00212 0.000001000.00000 66 D20 -0.05647 -0.05647 0.000001000.00000 67 D21 -0.05634 -0.05634 0.000001000.00000 68 D22 0.01324 0.01324 0.000001000.00000 69 D23 0.01337 0.01337 0.000001000.00000 70 D24 -0.16964 -0.16964 0.000001000.00000 71 D25 -0.16952 -0.16952 0.000001000.00000 72 D26 0.01324 0.01324 0.000001000.00000 73 D27 -0.16964 -0.16964 0.000001000.00000 74 D28 0.01337 0.01337 0.000001000.00000 75 D29 -0.16952 -0.16952 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 -0.00915 -0.00915 0.000001000.00000 80 D34 -0.00703 -0.00703 0.000001000.00000 81 D35 0.00703 0.00703 0.000001000.00000 82 D36 -0.00212 -0.00212 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00915 0.00915 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00212 0.00212 0.000001000.00000 87 D41 -0.05647 -0.05647 0.000001000.00000 88 D42 -0.05634 -0.05634 0.000001000.00000 RFO step: Lambda0=5.610666218D-02 Lambda=-1.06887553D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.07282102 RMS(Int)= 0.00221264 Iteration 2 RMS(Cart)= 0.00296176 RMS(Int)= 0.00046912 Iteration 3 RMS(Cart)= 0.00000786 RMS(Int)= 0.00046908 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046908 ClnCor: largest displacement from symmetrization is 1.55D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66926 -0.06449 0.00000 -0.03006 -0.03147 2.63779 R2 2.03985 -0.00466 0.00000 -0.00256 -0.00256 2.03729 R3 2.04034 -0.00400 0.00000 -0.00220 -0.00220 2.03814 R4 2.66926 -0.06449 0.00000 -0.03360 -0.03147 2.63779 R5 2.03510 -0.02382 0.00000 -0.01356 -0.01356 2.02154 R6 4.51496 0.09271 0.00000 0.18113 0.15041 4.66538 R7 2.03985 -0.00466 0.00000 -0.00278 -0.00256 2.03729 R8 2.04034 -0.00400 0.00000 -0.00238 -0.00220 2.03814 R9 2.66926 -0.06449 0.00000 -0.03360 -0.03147 2.63779 R10 2.04034 -0.00400 0.00000 -0.00238 -0.00220 2.03814 R11 2.03985 -0.00466 0.00000 -0.00278 -0.00256 2.03729 R12 2.66926 -0.06449 0.00000 -0.03006 -0.03147 2.63779 R13 2.03510 -0.02382 0.00000 -0.01356 -0.01356 2.02154 R14 2.04034 -0.00400 0.00000 -0.00220 -0.00220 2.03814 R15 2.03985 -0.00466 0.00000 -0.00256 -0.00256 2.03729 R16 4.51496 0.09271 0.00000 0.15045 0.15041 4.66538 A1 2.10224 -0.00503 0.00000 -0.00629 -0.00737 2.09487 A2 2.08448 -0.00777 0.00000 -0.00958 -0.00817 2.07631 A3 1.98249 0.01069 0.00000 0.00816 0.00786 1.99035 A4 2.17755 0.04535 0.00000 0.03037 0.03090 2.20846 A5 2.05275 -0.02287 0.00000 -0.01586 -0.01635 2.03640 A6 2.05275 -0.02287 0.00000 -0.01516 -0.01635 2.03640 A7 1.43464 0.03920 0.00000 0.05210 0.05719 1.49182 A8 2.10224 -0.00503 0.00000 -0.00478 -0.00737 2.09487 A9 2.08448 -0.00777 0.00000 -0.00810 -0.00817 2.07631 A10 1.81145 0.01081 0.00000 0.01018 0.01292 1.82437 A11 1.92141 -0.04773 0.00000 -0.05711 -0.05657 1.86484 A12 1.98249 0.01069 0.00000 0.00956 0.00786 1.99035 A13 1.43464 0.03920 0.00000 0.05210 0.05719 1.49182 A14 1.92141 -0.04773 0.00000 -0.05711 -0.05657 1.86484 A15 1.81145 0.01081 0.00000 0.01018 0.01292 1.82437 A16 2.08448 -0.00777 0.00000 -0.00810 -0.00817 2.07631 A17 2.10224 -0.00503 0.00000 -0.00478 -0.00737 2.09487 A18 1.98249 0.01069 0.00000 0.00956 0.00786 1.99035 A19 2.17755 0.04535 0.00000 0.03037 0.03090 2.20846 A20 2.05275 -0.02287 0.00000 -0.01516 -0.01635 2.03640 A21 2.05275 -0.02287 0.00000 -0.01586 -0.01635 2.03640 A22 2.08448 -0.00777 0.00000 -0.00958 -0.00817 2.07631 A23 2.10224 -0.00503 0.00000 -0.00629 -0.00737 2.09487 A24 1.98249 0.01069 0.00000 0.00816 0.00786 1.99035 A25 1.43464 0.03920 0.00000 0.05808 0.05719 1.49182 A26 1.81145 0.01081 0.00000 0.01242 0.01292 1.82437 A27 1.92141 -0.04773 0.00000 -0.05666 -0.05657 1.86484 A28 1.43464 0.03920 0.00000 0.05808 0.05719 1.49182 A29 1.92141 -0.04773 0.00000 -0.05666 -0.05657 1.86484 A30 1.81145 0.01081 0.00000 0.01242 0.01292 1.82437 D1 -2.67679 -0.02905 0.00000 -0.05184 -0.05959 -2.73638 D2 0.48295 -0.00235 0.00000 -0.00828 -0.00853 0.47442 D3 -0.06156 -0.03045 0.00000 -0.06595 -0.07330 -0.13486 D4 3.09818 -0.00375 0.00000 -0.02238 -0.02224 3.07593 D5 -1.83576 0.06412 0.00000 0.10263 0.10718 -1.72858 D6 2.67679 0.02905 0.00000 0.06092 0.05959 2.73638 D7 0.06156 0.03045 0.00000 0.06524 0.07330 0.13486 D8 1.28769 0.03743 0.00000 0.05905 0.05613 1.34381 D9 -0.48295 0.00235 0.00000 0.01734 0.00853 -0.47442 D10 -3.09818 0.00375 0.00000 0.02167 0.02224 -3.07593 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06917 0.00306 0.00000 0.00671 0.00638 2.07555 D13 -2.08641 -0.00263 0.00000 -0.00554 -0.00574 -2.09215 D14 2.08641 0.00263 0.00000 0.00554 0.00574 2.09215 D15 -2.12760 0.00570 0.00000 0.01226 0.01211 -2.11549 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06917 -0.00306 0.00000 -0.00671 -0.00638 -2.07555 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12760 -0.00570 0.00000 -0.01226 -0.01211 2.11549 D20 1.83576 -0.06412 0.00000 -0.10263 -0.10718 1.72858 D21 -1.28769 -0.03743 0.00000 -0.05905 -0.05613 -1.34381 D22 -0.06156 -0.03045 0.00000 -0.06524 -0.07330 -0.13486 D23 3.09818 -0.00375 0.00000 -0.02167 -0.02224 3.07593 D24 -2.67679 -0.02905 0.00000 -0.06092 -0.05959 -2.73638 D25 0.48295 -0.00235 0.00000 -0.01734 -0.00853 0.47442 D26 0.06156 0.03045 0.00000 0.06595 0.07330 0.13486 D27 2.67679 0.02905 0.00000 0.05184 0.05959 2.73638 D28 -3.09818 0.00375 0.00000 0.02238 0.02224 -3.07593 D29 -0.48295 0.00235 0.00000 0.00828 0.00853 -0.47442 D30 1.83576 -0.06412 0.00000 -0.09961 -0.10718 1.72858 D31 -1.28769 -0.03743 0.00000 -0.05604 -0.05613 -1.34381 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06917 -0.00306 0.00000 -0.00720 -0.00638 -2.07555 D34 2.08641 0.00263 0.00000 0.00517 0.00574 2.09215 D35 -2.08641 -0.00263 0.00000 -0.00517 -0.00574 -2.09215 D36 2.12760 -0.00570 0.00000 -0.01237 -0.01211 2.11549 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06917 0.00306 0.00000 0.00720 0.00638 2.07555 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12760 0.00570 0.00000 0.01237 0.01211 -2.11549 D41 -1.83576 0.06412 0.00000 0.09961 0.10718 -1.72858 D42 1.28769 0.03743 0.00000 0.05604 0.05613 1.34381 Item Value Threshold Converged? Maximum Force 0.092714 0.000450 NO RMS Force 0.031488 0.000300 NO Maximum Displacement 0.379627 0.001800 NO RMS Displacement 0.072823 0.001200 NO Predicted change in Energy=-1.087374D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.060752 0.584401 2.368330 2 6 0 -1.665192 0.570116 2.393476 3 6 0 -0.813624 0.618740 1.288535 4 6 0 -0.648660 -1.830212 1.553957 5 6 0 -1.514944 -1.660360 2.635219 6 6 0 -2.895788 -1.864551 2.633752 7 1 0 -3.612585 0.913692 3.233963 8 1 0 -1.203284 0.450625 3.350938 9 1 0 -1.086758 -1.279248 3.538425 10 1 0 -3.357704 -2.305013 1.764343 11 1 0 -3.411478 -2.071811 3.557538 12 1 0 -3.564441 0.764078 1.431709 13 1 0 0.198558 0.971931 1.402625 14 1 0 -1.234664 0.799680 0.312199 15 1 0 -1.027926 -2.269412 0.644833 16 1 0 0.399665 -2.013572 1.726199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395860 0.000000 3 C 2.493335 1.395860 0.000000 4 C 3.508810 2.738558 2.468811 0.000000 5 C 2.738558 2.248563 2.738558 1.395860 0.000000 6 C 2.468811 2.738558 3.508810 2.493335 1.395860 7 H 1.078088 2.148675 3.421384 4.374504 3.374068 8 H 2.105612 1.069752 2.105612 2.956174 2.250698 9 H 2.956174 2.250698 2.956174 2.105612 1.069752 10 H 2.966765 3.395110 3.904749 2.758372 2.137701 11 H 2.931329 3.374068 4.374504 3.421384 2.148675 12 H 1.078538 2.137701 2.758372 3.904749 3.395110 13 H 3.421384 2.148675 1.078088 2.931329 3.374068 14 H 2.758372 2.137701 1.078538 2.966765 3.395110 15 H 3.904749 3.395110 2.966765 1.078538 2.137701 16 H 4.374504 3.374068 2.931329 1.078088 2.148675 6 7 8 9 10 6 C 0.000000 7 H 2.931329 0.000000 8 H 2.956174 2.456185 0.000000 9 H 2.105612 3.358793 1.743901 0.000000 10 H 1.078538 3.547508 3.840879 3.058882 0.000000 11 H 1.078088 3.009713 3.358793 2.456185 1.809094 12 H 2.966765 1.809094 3.058882 3.840879 3.093979 13 H 4.374504 4.228712 2.456185 3.358793 4.849351 14 H 3.904749 3.768848 3.058882 3.840879 4.031767 15 H 2.758372 4.849351 3.840879 3.058882 2.585041 16 H 3.421384 5.190412 3.358793 2.456185 3.768848 11 12 13 14 15 11 H 0.000000 12 H 3.547508 0.000000 13 H 5.190412 3.768848 0.000000 14 H 4.849351 2.585041 1.809094 0.000000 15 H 3.768848 4.031767 3.547508 3.093979 0.000000 16 H 4.228712 4.849351 3.009713 3.547508 1.809094 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 1.246668 1.234405 0.194085 2 6 0 0.000000 1.124281 -0.424073 3 6 0 -1.246668 1.234405 0.194085 4 6 0 -1.246668 -1.234405 0.194085 5 6 0 0.000000 -1.124281 -0.424073 6 6 0 1.246668 -1.234405 0.194085 7 1 0 2.114356 1.504857 -0.385783 8 1 0 0.000000 0.871951 -1.463640 9 1 0 0.000000 -0.871951 -1.463640 10 1 0 1.292520 -1.546990 1.225314 11 1 0 2.114356 -1.504857 -0.385783 12 1 0 1.292520 1.546990 1.225314 13 1 0 -2.114356 1.504857 -0.385783 14 1 0 -1.292520 1.546990 1.225314 15 1 0 -1.292520 -1.546990 1.225314 16 1 0 -2.114356 -1.504857 -0.385783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3398859 3.5873413 2.2648192 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 225.1675596242 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) = -231.520256998 A.U. after 12 cycles Convg = 0.3021D-08 -V/T = 2.0022 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 0.029898141 0.002681028 -0.007032580 2 6 -0.014106486 0.080465708 -0.026797677 3 6 -0.024228204 0.001853916 0.018976329 4 6 -0.024038736 -0.000958806 0.019281177 5 6 -0.002928696 -0.085472763 -0.008812947 6 6 0.030087609 -0.000131694 -0.006727732 7 1 0.002496168 -0.014435024 0.002250941 8 1 -0.000143687 0.017409496 0.000254618 9 1 0.002161800 -0.016816324 0.003964078 10 1 0.000640688 0.006624841 -0.000501164 11 1 0.000527982 0.014783438 -0.000915811 12 1 0.001520379 -0.006434500 0.000914233 13 1 0.000556564 -0.014464663 0.003182964 14 1 -0.000076104 -0.006458896 0.001681378 15 1 -0.000955795 0.006600445 0.000265982 16 1 -0.001411622 0.014753798 0.000016211 ------------------------------------------------------------------- Cartesian Forces: Max 0.085472763 RMS 0.020539127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036434412 RMS 0.014009274 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 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00689 0.01831 0.01931 0.02061 0.03276 Eigenvalues --- 0.03432 0.04328 0.05536 0.05537 0.05588 Eigenvalues --- 0.05631 0.05638 0.06132 0.07286 0.07297 Eigenvalues --- 0.07844 0.07939 0.07947 0.08247 0.08420 Eigenvalues --- 0.08436 0.10212 0.12241 0.15957 0.15964 Eigenvalues --- 0.17212 0.17747 0.33615 0.36029 0.36030 Eigenvalues --- 0.36030 0.36031 0.36059 0.36061 0.36062 Eigenvalues --- 0.36062 0.36368 0.39186 0.40086 0.41531 Eigenvalues --- 0.42858 0.530051000.000001000.000001000.00000 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: D39 D18 D40 D15 D19 1 0.22494 0.22494 0.22082 0.22082 0.22082 D36 D37 D16 D38 D12 1 0.22082 0.21669 0.21669 0.20376 0.20376 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06615 0.06615 0.00000 0.05631 2 R2 0.00416 0.00416 0.00000 0.01831 3 R3 0.00345 0.00345 0.00000 0.01931 4 R4 -0.06615 -0.06615 0.00198 0.02061 5 R5 0.00000 0.00000 0.00000 0.03276 6 R6 0.57495 0.57495 -0.01424 0.03432 7 R7 -0.00416 -0.00416 0.00000 0.04328 8 R8 -0.00345 -0.00345 0.00000 0.05536 9 R9 -0.06615 -0.06615 0.01377 0.05537 10 R10 -0.00345 -0.00345 0.00000 0.05588 11 R11 -0.00416 -0.00416 0.00000 0.00689 12 R12 0.06615 0.06615 0.00000 0.05638 13 R13 0.00000 0.00000 0.00000 0.06132 14 R14 0.00345 0.00345 0.00000 0.07286 15 R15 0.00416 0.00416 0.00287 0.07297 16 R16 -0.57495 -0.57495 0.00000 0.07844 17 A1 -0.03300 -0.03300 0.00000 0.07939 18 A2 -0.02630 -0.02630 -0.00737 0.07947 19 A3 -0.02593 -0.02593 0.00000 0.08247 20 A4 0.00000 0.00000 -0.00679 0.08420 21 A5 -0.01291 -0.01291 0.00000 0.08436 22 A6 0.01291 0.01291 0.00000 0.10212 23 A7 -0.11131 -0.11131 0.00000 0.12241 24 A8 0.03300 0.03300 0.00000 0.15957 25 A9 0.02630 0.02630 0.00000 0.15964 26 A10 -0.04435 -0.04435 -0.02379 0.17212 27 A11 -0.00802 -0.00802 0.00000 0.17747 28 A12 0.02593 0.02593 0.01242 0.33615 29 A13 -0.11131 -0.11131 0.00000 0.36029 30 A14 -0.00802 -0.00802 0.00000 0.36030 31 A15 -0.04435 -0.04435 0.00000 0.36030 32 A16 0.02630 0.02630 -0.00263 0.36031 33 A17 0.03300 0.03300 0.00000 0.36059 34 A18 0.02593 0.02593 -0.00376 0.36061 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01291 0.01291 0.00000 0.36062 37 A21 -0.01291 -0.01291 0.00000 0.36368 38 A22 -0.02630 -0.02630 0.00000 0.39186 39 A23 -0.03300 -0.03300 0.00726 0.40086 40 A24 -0.02593 -0.02593 0.00000 0.41531 41 A25 0.11131 0.11131 0.00000 0.42858 42 A26 0.04435 0.04435 -0.05494 0.53005 43 A27 0.00802 0.00802 0.000001000.00000 44 A28 0.11131 0.11131 0.000001000.00000 45 A29 0.00802 0.00802 0.000001000.00000 46 A30 0.04435 0.04435 0.000001000.00000 47 D1 0.16868 0.16868 0.000001000.00000 48 D2 0.16823 0.16823 0.000001000.00000 49 D3 -0.01330 -0.01330 0.000001000.00000 50 D4 -0.01375 -0.01375 0.000001000.00000 51 D5 0.05536 0.05536 0.000001000.00000 52 D6 0.16868 0.16868 0.000001000.00000 53 D7 -0.01330 -0.01330 0.000001000.00000 54 D8 0.05492 0.05492 0.000001000.00000 55 D9 0.16823 0.16823 0.000001000.00000 56 D10 -0.01375 -0.01375 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00670 -0.00670 0.000001000.00000 59 D13 -0.00338 -0.00338 0.000001000.00000 60 D14 0.00338 0.00338 0.000001000.00000 61 D15 -0.00332 -0.00332 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00670 0.00670 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00332 0.00332 0.000001000.00000 66 D20 -0.05536 -0.05536 0.000001000.00000 67 D21 -0.05492 -0.05492 0.000001000.00000 68 D22 0.01330 0.01330 0.000001000.00000 69 D23 0.01375 0.01375 0.000001000.00000 70 D24 -0.16868 -0.16868 0.000001000.00000 71 D25 -0.16823 -0.16823 0.000001000.00000 72 D26 0.01330 0.01330 0.000001000.00000 73 D27 -0.16868 -0.16868 0.000001000.00000 74 D28 0.01375 0.01375 0.000001000.00000 75 D29 -0.16823 -0.16823 0.000001000.00000 76 D30 0.05536 0.05536 0.000001000.00000 77 D31 0.05492 0.05492 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00670 -0.00670 0.000001000.00000 80 D34 -0.00338 -0.00338 0.000001000.00000 81 D35 0.00338 0.00338 0.000001000.00000 82 D36 -0.00332 -0.00332 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00670 0.00670 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00332 0.00332 0.000001000.00000 87 D41 -0.05536 -0.05536 0.000001000.00000 88 D42 -0.05492 -0.05492 0.000001000.00000 RFO step: Lambda0=5.631458913D-02 Lambda=-1.69255654D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04917046 RMS(Int)= 0.00216634 Iteration 2 RMS(Cart)= 0.00228594 RMS(Int)= 0.00088032 Iteration 3 RMS(Cart)= 0.00000752 RMS(Int)= 0.00088030 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088030 ClnCor: largest displacement from symmetrization is 1.83D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63779 -0.03643 0.00000 -0.02805 -0.02945 2.60834 R2 2.03729 -0.00388 0.00000 -0.00521 -0.00521 2.03208 R3 2.03814 -0.00258 0.00000 -0.00280 -0.00280 2.03534 R4 2.63779 -0.03643 0.00000 -0.03225 -0.02945 2.60834 R5 2.02154 -0.00178 0.00000 0.01270 0.01270 2.03424 R6 4.66538 0.03055 0.00000 -0.01690 -0.05335 4.61203 R7 2.03729 -0.00388 0.00000 -0.00548 -0.00521 2.03208 R8 2.03814 -0.00258 0.00000 -0.00302 -0.00280 2.03534 R9 2.63779 -0.03643 0.00000 -0.03225 -0.02945 2.60834 R10 2.03814 -0.00258 0.00000 -0.00302 -0.00280 2.03534 R11 2.03729 -0.00388 0.00000 -0.00548 -0.00521 2.03208 R12 2.63779 -0.03643 0.00000 -0.02805 -0.02945 2.60834 R13 2.02154 -0.00178 0.00000 0.01270 0.01270 2.03424 R14 2.03814 -0.00258 0.00000 -0.00280 -0.00280 2.03534 R15 2.03729 -0.00388 0.00000 -0.00521 -0.00521 2.03208 R16 4.66538 0.03055 0.00000 -0.05340 -0.05335 4.61203 A1 2.09487 -0.00186 0.00000 0.00387 0.00383 2.09871 A2 2.07631 -0.00173 0.00000 0.00514 0.00571 2.08203 A3 1.99035 0.00599 0.00000 0.01343 0.01177 2.00211 A4 2.20846 0.00576 0.00000 -0.03976 -0.04106 2.16740 A5 2.03640 -0.00331 0.00000 0.01686 0.01552 2.05192 A6 2.03640 -0.00331 0.00000 0.01768 0.01552 2.05192 A7 1.49182 0.01539 0.00000 0.03892 0.04821 1.54003 A8 2.09487 -0.00186 0.00000 0.00597 0.00383 2.09871 A9 2.07631 -0.00173 0.00000 0.00681 0.00571 2.08203 A10 1.82437 0.00121 0.00000 -0.04493 -0.04367 1.78070 A11 1.86484 -0.02202 0.00000 -0.04752 -0.04785 1.81699 A12 1.99035 0.00599 0.00000 0.01508 0.01177 2.00211 A13 1.49182 0.01539 0.00000 0.03892 0.04821 1.54003 A14 1.86484 -0.02202 0.00000 -0.04752 -0.04785 1.81699 A15 1.82437 0.00121 0.00000 -0.04493 -0.04367 1.78070 A16 2.07631 -0.00173 0.00000 0.00681 0.00571 2.08203 A17 2.09487 -0.00186 0.00000 0.00597 0.00383 2.09871 A18 1.99035 0.00599 0.00000 0.01508 0.01177 2.00211 A19 2.20846 0.00576 0.00000 -0.03976 -0.04106 2.16740 A20 2.03640 -0.00331 0.00000 0.01768 0.01552 2.05192 A21 2.03640 -0.00331 0.00000 0.01686 0.01552 2.05192 A22 2.07631 -0.00173 0.00000 0.00514 0.00571 2.08203 A23 2.09487 -0.00186 0.00000 0.00387 0.00383 2.09871 A24 1.99035 0.00599 0.00000 0.01343 0.01177 2.00211 A25 1.49182 0.01539 0.00000 0.04599 0.04821 1.54003 A26 1.82437 0.00121 0.00000 -0.04211 -0.04367 1.78070 A27 1.86484 -0.02202 0.00000 -0.04701 -0.04785 1.81699 A28 1.49182 0.01539 0.00000 0.04599 0.04821 1.54003 A29 1.86484 -0.02202 0.00000 -0.04701 -0.04785 1.81699 A30 1.82437 0.00121 0.00000 -0.04211 -0.04367 1.78070 D1 -2.73638 -0.01984 0.00000 -0.11397 -0.12181 -2.85818 D2 0.47442 -0.00410 0.00000 -0.02118 -0.02110 0.45331 D3 -0.13486 -0.01313 0.00000 -0.06405 -0.07241 -0.20727 D4 3.07593 0.00261 0.00000 0.02874 0.02829 3.10422 D5 -1.72858 0.02998 0.00000 0.09552 0.09965 -1.62894 D6 2.73638 0.01984 0.00000 0.12468 0.12181 2.85818 D7 0.13486 0.01313 0.00000 0.06320 0.07241 0.20727 D8 1.34381 0.01425 0.00000 0.00270 -0.00106 1.34276 D9 -0.47442 0.00410 0.00000 0.03186 0.02110 -0.45331 D10 -3.07593 -0.00261 0.00000 -0.02962 -0.02829 -3.10422 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07555 0.00115 0.00000 0.01524 0.01534 2.09089 D13 -2.09215 -0.00204 0.00000 -0.01345 -0.01235 -2.10449 D14 2.09215 0.00204 0.00000 0.01345 0.01235 2.10449 D15 -2.11549 0.00319 0.00000 0.02870 0.02769 -2.08780 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07555 -0.00115 0.00000 -0.01524 -0.01534 -2.09089 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.11549 -0.00319 0.00000 -0.02870 -0.02769 2.08780 D20 1.72858 -0.02998 0.00000 -0.09552 -0.09965 1.62894 D21 -1.34381 -0.01425 0.00000 -0.00270 0.00106 -1.34276 D22 -0.13486 -0.01313 0.00000 -0.06320 -0.07241 -0.20727 D23 3.07593 0.00261 0.00000 0.02962 0.02829 3.10422 D24 -2.73638 -0.01984 0.00000 -0.12468 -0.12181 -2.85818 D25 0.47442 -0.00410 0.00000 -0.03186 -0.02110 0.45331 D26 0.13486 0.01313 0.00000 0.06405 0.07241 0.20727 D27 2.73638 0.01984 0.00000 0.11397 0.12181 2.85818 D28 -3.07593 -0.00261 0.00000 -0.02874 -0.02829 -3.10422 D29 -0.47442 0.00410 0.00000 0.02118 0.02110 -0.45331 D30 1.72858 -0.02998 0.00000 -0.09200 -0.09965 1.62894 D31 -1.34381 -0.01425 0.00000 0.00079 0.00106 -1.34276 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07555 -0.00115 0.00000 -0.01567 -0.01534 -2.09089 D34 2.09215 0.00204 0.00000 0.01324 0.01235 2.10449 D35 -2.09215 -0.00204 0.00000 -0.01324 -0.01235 -2.10449 D36 2.11549 -0.00319 0.00000 -0.02891 -0.02769 2.08780 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07555 0.00115 0.00000 0.01567 0.01534 2.09089 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.11549 0.00319 0.00000 0.02891 0.02769 -2.08780 D41 -1.72858 0.02998 0.00000 0.09200 0.09965 -1.62894 D42 1.34381 0.01425 0.00000 -0.00079 -0.00106 1.34276 Item Value Threshold Converged? Maximum Force 0.036434 0.000450 NO RMS Force 0.014009 0.000300 NO Maximum Displacement 0.150064 0.001800 NO RMS Displacement 0.051650 0.001200 NO Predicted change in Energy=-2.677208D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.034649 0.571033 2.360053 2 6 0 -1.656531 0.626831 2.413302 3 6 0 -0.836055 0.604630 1.303580 4 6 0 -0.672977 -1.816320 1.565967 5 6 0 -1.499128 -1.709880 2.666559 6 6 0 -2.871572 -1.849917 2.622440 7 1 0 -3.621576 0.850226 3.216733 8 1 0 -1.190984 0.530035 3.379060 9 1 0 -1.064445 -1.348485 3.582658 10 1 0 -3.332873 -2.242147 1.731707 11 1 0 -3.428555 -2.015245 3.527298 12 1 0 -3.531030 0.699557 1.412880 13 1 0 0.192298 0.908506 1.384081 14 1 0 -1.268627 0.734129 0.325745 15 1 0 -1.070471 -2.207575 0.644573 16 1 0 0.385320 -1.956965 1.694647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380275 0.000000 3 C 2.439484 1.380275 0.000000 4 C 3.450728 2.766647 2.440582 0.000000 5 C 2.766647 2.355660 2.766647 1.380275 0.000000 6 C 2.440582 2.766647 3.450728 2.439484 1.380275 7 H 1.075329 2.134668 3.388156 4.304617 3.370700 8 H 2.106931 1.076472 2.106931 3.010153 2.370619 9 H 3.010153 2.370619 3.010153 2.106931 1.076472 10 H 2.897885 3.392009 3.810713 2.698860 2.126000 11 H 2.864692 3.370700 4.304617 3.388156 2.134668 12 H 1.077056 2.126000 2.698860 3.810713 3.392009 13 H 3.388156 2.134668 1.075329 2.864692 3.370700 14 H 2.698860 2.126000 1.077056 2.897885 3.392009 15 H 3.810713 3.392009 2.897885 1.077056 2.126000 16 H 4.304617 3.370700 2.864692 1.075329 2.134668 6 7 8 9 10 6 C 0.000000 7 H 2.864692 0.000000 8 H 3.010153 2.456960 0.000000 9 H 2.106931 3.392219 1.893754 0.000000 10 H 1.077056 3.442589 3.871234 3.061113 0.000000 11 H 1.075329 2.888708 3.392219 2.456960 1.812398 12 H 2.897885 1.812398 3.061113 3.871234 2.965559 13 H 4.304617 4.231743 2.456960 3.392219 4.740706 14 H 3.810713 3.729298 3.061113 3.871234 3.885365 15 H 2.698860 4.740706 3.871234 3.061113 2.510284 16 H 3.388156 5.123698 3.392219 2.456960 3.729298 11 12 13 14 15 11 H 0.000000 12 H 3.442589 0.000000 13 H 5.123698 3.729298 0.000000 14 H 4.740706 2.510284 1.812398 0.000000 15 H 3.729298 3.885365 3.442589 2.965559 0.000000 16 H 4.231743 4.740706 2.888708 3.442589 1.812398 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 -1.219742 1.220291 -0.199005 2 6 0 0.000000 1.177830 0.445654 3 6 0 1.219742 1.220291 -0.199005 4 6 0 1.219742 -1.220291 -0.199005 5 6 0 0.000000 -1.177830 0.445654 6 6 0 -1.219742 -1.220291 -0.199005 7 1 0 -2.115871 1.444354 0.351522 8 1 0 0.000000 0.946877 1.497059 9 1 0 0.000000 -0.946877 1.497059 10 1 0 -1.255142 -1.482780 -1.242985 11 1 0 -2.115871 -1.444354 0.351522 12 1 0 -1.255142 1.482780 -1.242985 13 1 0 2.115871 1.444354 0.351522 14 1 0 1.255142 1.482780 -1.242985 15 1 0 1.255142 -1.482780 -1.242985 16 1 0 2.115871 -1.444354 0.351522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4440963 3.5650294 2.3006897 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 226.1980673846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (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) = -231.549827225 A.U. after 12 cycles Convg = 0.2722D-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 0.013303752 -0.001436710 0.000164922 2 6 -0.009134378 0.052359253 -0.017344192 3 6 -0.008144014 -0.001764457 0.010471050 4 6 -0.008455637 0.002861690 0.009969659 5 6 -0.001862697 -0.055591562 -0.005644276 6 6 0.012992130 0.003189436 -0.000336469 7 1 0.001153207 -0.010589817 0.001968449 8 1 -0.001609279 0.014117156 -0.002900080 9 1 0.000318177 -0.014496642 0.000201138 10 1 0.000433865 0.005008080 -0.000251517 11 1 -0.000289195 0.010823175 -0.000352333 12 1 0.001097493 -0.004843721 0.000816240 13 1 0.001079292 -0.010590946 0.002003966 14 1 0.000072010 -0.004859391 0.001309007 15 1 -0.000591617 0.004992410 0.000241250 16 1 -0.000363109 0.010822046 -0.000316815 ------------------------------------------------------------------- Cartesian Forces: Max 0.055591562 RMS 0.012876931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022385821 RMS 0.009075799 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 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00658 0.01004 0.01820 0.01970 0.02355 Eigenvalues --- 0.03446 0.04490 0.05492 0.05578 0.05749 Eigenvalues --- 0.05754 0.05886 0.06312 0.07356 0.07408 Eigenvalues --- 0.07733 0.07812 0.07986 0.08076 0.08279 Eigenvalues --- 0.08466 0.09977 0.12552 0.15761 0.15770 Eigenvalues --- 0.16586 0.17670 0.33357 0.36027 0.36029 Eigenvalues --- 0.36030 0.36030 0.36059 0.36062 0.36062 Eigenvalues --- 0.36066 0.36368 0.39261 0.40029 0.41408 Eigenvalues --- 0.42918 0.524191000.000001000.000001000.00000 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: D39 D18 D19 D36 D40 1 0.22402 0.22402 0.22075 0.22075 0.22075 D15 D16 D37 D17 D33 1 0.22075 0.21748 0.21748 0.20600 0.20600 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06596 0.06596 0.00000 0.05578 2 R2 0.00416 0.00416 -0.01852 0.01004 3 R3 0.00345 0.00345 0.00000 0.01820 4 R4 -0.06596 -0.06596 0.00000 0.01970 5 R5 0.00000 0.00000 0.00578 0.02355 6 R6 0.57351 0.57351 0.00000 0.03446 7 R7 -0.00416 -0.00416 0.00000 0.04490 8 R8 -0.00345 -0.00345 0.00944 0.05492 9 R9 -0.06596 -0.06596 0.00000 0.00658 10 R10 -0.00345 -0.00345 0.00000 0.05749 11 R11 -0.00416 -0.00416 0.00000 0.05754 12 R12 0.06596 0.06596 0.00000 0.05886 13 R13 0.00000 0.00000 0.00000 0.06312 14 R14 0.00345 0.00345 0.00000 0.07356 15 R15 0.00416 0.00416 0.00176 0.07408 16 R16 -0.57351 -0.57351 0.00000 0.07733 17 A1 -0.03117 -0.03117 0.00515 0.07812 18 A2 -0.02369 -0.02369 0.00000 0.07986 19 A3 -0.02264 -0.02264 0.00000 0.08076 20 A4 0.00000 0.00000 0.00000 0.08279 21 A5 -0.01279 -0.01279 0.00047 0.08466 22 A6 0.01279 0.01279 0.00000 0.09977 23 A7 -0.11077 -0.11077 0.00000 0.12552 24 A8 0.03117 0.03117 0.00000 0.15761 25 A9 0.02369 0.02369 0.00000 0.15770 26 A10 -0.04254 -0.04254 -0.01553 0.16586 27 A11 -0.00946 -0.00946 0.00000 0.17670 28 A12 0.02264 0.02264 0.00904 0.33357 29 A13 -0.11077 -0.11077 -0.00161 0.36027 30 A14 -0.00946 -0.00946 0.00000 0.36029 31 A15 -0.04254 -0.04254 0.00000 0.36030 32 A16 0.02369 0.02369 0.00000 0.36030 33 A17 0.03117 0.03117 0.00000 0.36059 34 A18 0.02264 0.02264 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01279 0.01279 -0.00178 0.36066 37 A21 -0.01279 -0.01279 0.00000 0.36368 38 A22 -0.02369 -0.02369 0.00000 0.39261 39 A23 -0.03117 -0.03117 -0.00264 0.40029 40 A24 -0.02264 -0.02264 0.00000 0.41408 41 A25 0.11077 0.11077 0.00000 0.42918 42 A26 0.04254 0.04254 -0.03132 0.52419 43 A27 0.00946 0.00946 0.000001000.00000 44 A28 0.11077 0.11077 0.000001000.00000 45 A29 0.00946 0.00946 0.000001000.00000 46 A30 0.04254 0.04254 0.000001000.00000 47 D1 0.17031 0.17031 0.000001000.00000 48 D2 0.16917 0.16917 0.000001000.00000 49 D3 -0.01294 -0.01294 0.000001000.00000 50 D4 -0.01409 -0.01409 0.000001000.00000 51 D5 0.05857 0.05857 0.000001000.00000 52 D6 0.17031 0.17031 0.000001000.00000 53 D7 -0.01294 -0.01294 0.000001000.00000 54 D8 0.05743 0.05743 0.000001000.00000 55 D9 0.16917 0.16917 0.000001000.00000 56 D10 -0.01409 -0.01409 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00659 -0.00659 0.000001000.00000 59 D13 -0.00276 -0.00276 0.000001000.00000 60 D14 0.00276 0.00276 0.000001000.00000 61 D15 -0.00382 -0.00382 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00659 0.00659 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00382 0.00382 0.000001000.00000 66 D20 -0.05857 -0.05857 0.000001000.00000 67 D21 -0.05743 -0.05743 0.000001000.00000 68 D22 0.01294 0.01294 0.000001000.00000 69 D23 0.01409 0.01409 0.000001000.00000 70 D24 -0.17031 -0.17031 0.000001000.00000 71 D25 -0.16917 -0.16917 0.000001000.00000 72 D26 0.01294 0.01294 0.000001000.00000 73 D27 -0.17031 -0.17031 0.000001000.00000 74 D28 0.01409 0.01409 0.000001000.00000 75 D29 -0.16917 -0.16917 0.000001000.00000 76 D30 0.05857 0.05857 0.000001000.00000 77 D31 0.05743 0.05743 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00659 -0.00659 0.000001000.00000 80 D34 -0.00276 -0.00276 0.000001000.00000 81 D35 0.00276 0.00276 0.000001000.00000 82 D36 -0.00382 -0.00382 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00659 0.00659 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00382 0.00382 0.000001000.00000 87 D41 -0.05857 -0.05857 0.000001000.00000 88 D42 -0.05743 -0.05743 0.000001000.00000 RFO step: Lambda0=5.577766628D-02 Lambda=-1.79701260D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.07113644 RMS(Int)= 0.00334687 Iteration 2 RMS(Cart)= 0.00404440 RMS(Int)= 0.00107096 Iteration 3 RMS(Cart)= 0.00002222 RMS(Int)= 0.00107083 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00107083 ClnCor: largest displacement from symmetrization is 7.64D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60834 -0.01546 0.00000 0.00627 0.00584 2.61418 R2 2.03208 -0.00181 0.00000 -0.00120 -0.00120 2.03088 R3 2.03534 -0.00180 0.00000 -0.00267 -0.00267 2.03267 R4 2.60834 -0.01546 0.00000 0.00452 0.00584 2.61418 R5 2.03424 -0.00457 0.00000 -0.00253 -0.00253 2.03171 R6 4.61203 0.01633 0.00000 -0.14289 -0.15812 4.45391 R7 2.03208 -0.00181 0.00000 -0.00131 -0.00120 2.03088 R8 2.03534 -0.00180 0.00000 -0.00276 -0.00267 2.03267 R9 2.60834 -0.01546 0.00000 0.00452 0.00584 2.61418 R10 2.03534 -0.00180 0.00000 -0.00276 -0.00267 2.03267 R11 2.03208 -0.00181 0.00000 -0.00131 -0.00120 2.03088 R12 2.60834 -0.01546 0.00000 0.00627 0.00584 2.61418 R13 2.03424 -0.00457 0.00000 -0.00253 -0.00253 2.03171 R14 2.03534 -0.00180 0.00000 -0.00267 -0.00267 2.03267 R15 2.03208 -0.00181 0.00000 -0.00120 -0.00120 2.03088 R16 4.61203 0.01633 0.00000 -0.15812 -0.15812 4.45391 A1 2.09871 -0.00075 0.00000 0.01120 0.01142 2.11012 A2 2.08203 -0.00114 0.00000 -0.00089 0.00014 2.08216 A3 2.00211 0.00373 0.00000 0.00793 0.00569 2.00780 A4 2.16740 0.00438 0.00000 -0.03289 -0.03406 2.13334 A5 2.05192 -0.00297 0.00000 0.01026 0.00909 2.06101 A6 2.05192 -0.00297 0.00000 0.01060 0.00909 2.06101 A7 1.54003 0.01199 0.00000 0.06167 0.06692 1.60695 A8 2.09871 -0.00075 0.00000 0.01203 0.01142 2.11012 A9 2.08203 -0.00114 0.00000 -0.00026 0.00014 2.08216 A10 1.78070 0.00057 0.00000 -0.03928 -0.04014 1.74056 A11 1.81699 -0.01703 0.00000 -0.06593 -0.06658 1.75040 A12 2.00211 0.00373 0.00000 0.00853 0.00569 2.00780 A13 1.54003 0.01199 0.00000 0.06167 0.06692 1.60695 A14 1.81699 -0.01703 0.00000 -0.06593 -0.06658 1.75040 A15 1.78070 0.00057 0.00000 -0.03928 -0.04014 1.74056 A16 2.08203 -0.00114 0.00000 -0.00026 0.00014 2.08216 A17 2.09871 -0.00075 0.00000 0.01203 0.01142 2.11012 A18 2.00211 0.00373 0.00000 0.00853 0.00569 2.00780 A19 2.16740 0.00438 0.00000 -0.03289 -0.03406 2.13334 A20 2.05192 -0.00297 0.00000 0.01060 0.00909 2.06101 A21 2.05192 -0.00297 0.00000 0.01026 0.00909 2.06101 A22 2.08203 -0.00114 0.00000 -0.00089 0.00014 2.08216 A23 2.09871 -0.00075 0.00000 0.01120 0.01142 2.11012 A24 2.00211 0.00373 0.00000 0.00793 0.00569 2.00780 A25 1.54003 0.01199 0.00000 0.06461 0.06692 1.60695 A26 1.78070 0.00057 0.00000 -0.03815 -0.04014 1.74056 A27 1.81699 -0.01703 0.00000 -0.06567 -0.06658 1.75040 A28 1.54003 0.01199 0.00000 0.06461 0.06692 1.60695 A29 1.81699 -0.01703 0.00000 -0.06567 -0.06658 1.75040 A30 1.78070 0.00057 0.00000 -0.03815 -0.04014 1.74056 D1 -2.85818 -0.01471 0.00000 -0.12606 -0.12856 -2.98674 D2 0.45331 -0.00341 0.00000 -0.04246 -0.04219 0.41113 D3 -0.20727 -0.00948 0.00000 -0.08226 -0.08556 -0.29283 D4 3.10422 0.00183 0.00000 0.00134 0.00082 3.10504 D5 -1.62894 0.02239 0.00000 0.12262 0.12374 -1.50519 D6 2.85818 0.01471 0.00000 0.13058 0.12856 2.98674 D7 0.20727 0.00948 0.00000 0.08191 0.08556 0.29283 D8 1.34276 0.01108 0.00000 0.03899 0.03737 1.38012 D9 -0.45331 0.00341 0.00000 0.04696 0.04219 -0.41113 D10 -3.10422 -0.00183 0.00000 -0.00171 -0.00082 -3.10504 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09089 0.00024 0.00000 0.00935 0.00843 2.09932 D13 -2.10449 -0.00203 0.00000 -0.02294 -0.02206 -2.12655 D14 2.10449 0.00203 0.00000 0.02294 0.02206 2.12655 D15 -2.08780 0.00227 0.00000 0.03229 0.03049 -2.05731 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09089 -0.00024 0.00000 -0.00935 -0.00843 -2.09932 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.08780 -0.00227 0.00000 -0.03229 -0.03049 2.05731 D20 1.62894 -0.02239 0.00000 -0.12262 -0.12374 1.50519 D21 -1.34276 -0.01108 0.00000 -0.03899 -0.03737 -1.38012 D22 -0.20727 -0.00948 0.00000 -0.08191 -0.08556 -0.29283 D23 3.10422 0.00183 0.00000 0.00171 0.00082 3.10504 D24 -2.85818 -0.01471 0.00000 -0.13058 -0.12856 -2.98674 D25 0.45331 -0.00341 0.00000 -0.04696 -0.04219 0.41113 D26 0.20727 0.00948 0.00000 0.08226 0.08556 0.29283 D27 2.85818 0.01471 0.00000 0.12606 0.12856 2.98674 D28 -3.10422 -0.00183 0.00000 -0.00134 -0.00082 -3.10504 D29 -0.45331 0.00341 0.00000 0.04246 0.04219 -0.41113 D30 1.62894 -0.02239 0.00000 -0.12106 -0.12374 1.50519 D31 -1.34276 -0.01108 0.00000 -0.03747 -0.03737 -1.38012 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09089 -0.00024 0.00000 -0.00952 -0.00843 -2.09932 D34 2.10449 0.00203 0.00000 0.02287 0.02206 2.12655 D35 -2.10449 -0.00203 0.00000 -0.02287 -0.02206 -2.12655 D36 2.08780 -0.00227 0.00000 -0.03239 -0.03049 2.05731 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09089 0.00024 0.00000 0.00952 0.00843 2.09932 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.08780 0.00227 0.00000 0.03239 0.03049 -2.05731 D41 -1.62894 0.02239 0.00000 0.12106 0.12374 -1.50519 D42 1.34276 0.01108 0.00000 0.03747 0.03737 1.38012 Item Value Threshold Converged? Maximum Force 0.022386 0.000450 NO RMS Force 0.009076 0.000300 NO Maximum Displacement 0.234312 0.001800 NO RMS Displacement 0.072690 0.001200 NO Predicted change in Energy=-2.400499D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.022332 0.530204 2.364819 2 6 0 -1.648743 0.680328 2.431212 3 6 0 -0.839014 0.563568 1.315686 4 6 0 -0.681527 -1.774383 1.569077 5 6 0 -1.484574 -1.756811 2.695354 6 6 0 -2.864845 -1.807747 2.618210 7 1 0 -3.644446 0.762907 3.209680 8 1 0 -1.182900 0.654028 3.399828 9 1 0 -1.040294 -1.463003 3.629275 10 1 0 -3.329340 -2.131859 1.703770 11 1 0 -3.462695 -1.935261 3.502113 12 1 0 -3.512507 0.587313 1.409061 13 1 0 0.203243 0.821704 1.360780 14 1 0 -1.280389 0.621423 0.336479 15 1 0 -1.097223 -2.097750 0.631188 16 1 0 0.384995 -1.876464 1.653213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383363 0.000000 3 C 2.422535 1.383363 0.000000 4 C 3.379896 2.775678 2.356909 0.000000 5 C 2.775678 2.456902 2.775678 1.383363 0.000000 6 C 2.356909 2.775678 3.379896 2.422535 1.383363 7 H 1.074694 2.143750 3.390782 4.231821 3.358356 8 H 2.114258 1.075136 2.114258 3.082239 2.529710 9 H 3.082239 2.529710 3.082239 2.114258 1.075136 10 H 2.760040 3.355887 3.690212 2.675229 2.127689 11 H 2.750613 3.358356 4.231821 3.390782 2.143750 12 H 1.075642 2.127689 2.675229 3.690212 3.355887 13 H 3.390782 2.143750 1.074694 2.750613 3.358356 14 H 2.675229 2.127689 1.075642 2.760040 3.355887 15 H 3.690212 3.355887 2.760040 1.075642 2.127689 16 H 4.231821 3.358356 2.750613 1.074694 2.143750 6 7 8 9 10 6 C 0.000000 7 H 2.750613 0.000000 8 H 3.082239 2.471280 0.000000 9 H 2.114258 3.451426 2.134198 0.000000 10 H 1.075642 3.278220 3.904483 3.065073 0.000000 11 H 1.074694 2.720048 3.451426 2.471280 1.813965 12 H 2.760040 1.813965 3.065073 3.904483 2.741223 13 H 4.231821 4.269263 2.471280 3.451426 4.617394 14 H 3.690212 3.723448 3.065073 3.904483 3.694354 15 H 2.675229 4.617394 3.904483 3.065073 2.476680 16 H 3.390782 5.062140 3.451426 2.471280 3.723448 11 12 13 14 15 11 H 0.000000 12 H 3.278220 0.000000 13 H 5.062140 3.723448 0.000000 14 H 4.617394 2.476680 1.813965 0.000000 15 H 3.723448 3.694354 3.278220 2.741223 0.000000 16 H 4.269263 4.617394 2.720048 3.278220 1.813965 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 -1.211267 1.178455 -0.202153 2 6 0 0.000000 1.228451 0.464200 3 6 0 1.211267 1.178455 -0.202153 4 6 0 1.211267 -1.178455 -0.202153 5 6 0 0.000000 -1.228451 0.464200 6 6 0 -1.211267 -1.178455 -0.202153 7 1 0 -2.134631 1.360024 0.316883 8 1 0 0.000000 1.067099 1.527159 9 1 0 0.000000 -1.067099 1.527159 10 1 0 -1.238340 -1.370612 -1.260145 11 1 0 -2.134631 -1.360024 0.316883 12 1 0 -1.238340 1.370612 -1.260145 13 1 0 2.134631 1.360024 0.316883 14 1 0 1.238340 1.370612 -1.260145 15 1 0 1.238340 -1.370612 -1.260145 16 1 0 2.134631 -1.360024 0.316883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4483880 3.6400737 2.3486488 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 226.9757627243 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (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) = -231.572892523 A.U. after 11 cycles Convg = 0.1507D-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 0.012841451 -0.004291831 0.004222053 2 6 -0.011185200 0.034231723 -0.022188572 3 6 -0.004617359 -0.004558622 0.012611399 4 6 -0.005361629 0.006490334 0.011413892 5 6 -0.006228653 -0.039350079 -0.014213635 6 6 0.012097182 0.006757124 0.003024546 7 1 0.002066269 -0.005947104 0.001254742 8 1 -0.000801476 0.009230848 -0.001374376 9 1 0.000449100 -0.009334420 0.000637763 10 1 0.000441856 0.003179895 -0.000234099 11 1 0.001241422 0.006298056 -0.000072412 12 1 0.000862812 -0.003069347 0.000443206 13 1 -0.000163314 -0.005981174 0.002326106 14 1 -0.000116672 -0.003084315 0.000913870 15 1 -0.000537627 0.003164927 0.000236565 16 1 -0.000988161 0.006263986 0.000998952 ------------------------------------------------------------------- Cartesian Forces: Max 0.039350079 RMS 0.009963342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016449816 RMS 0.006682787 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 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00642 0.01429 0.01754 0.02013 0.02333 Eigenvalues --- 0.03690 0.04718 0.05517 0.05643 0.05875 Eigenvalues --- 0.06003 0.06168 0.06685 0.07222 0.07505 Eigenvalues --- 0.07664 0.07673 0.07772 0.07866 0.08516 Eigenvalues --- 0.08969 0.09489 0.13276 0.15452 0.15467 Eigenvalues --- 0.16623 0.17863 0.33309 0.36029 0.36029 Eigenvalues --- 0.36030 0.36030 0.36059 0.36062 0.36062 Eigenvalues --- 0.36067 0.36368 0.39227 0.40230 0.41301 Eigenvalues --- 0.42935 0.524631000.000001000.000001000.00000 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: D18 D39 D40 D15 D19 1 0.22228 0.22228 0.21959 0.21959 0.21959 D36 D16 D37 D12 D38 1 0.21959 0.21691 0.21691 0.20722 0.20722 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06587 0.06587 0.00000 0.05517 2 R2 0.00416 0.00416 -0.01410 0.01429 3 R3 0.00346 0.00346 0.00000 0.01754 4 R4 -0.06587 -0.06587 0.00000 0.02013 5 R5 0.00000 0.00000 0.00311 0.02333 6 R6 0.57367 0.57367 0.00000 0.03690 7 R7 -0.00416 -0.00416 0.00000 0.04718 8 R8 -0.00346 -0.00346 0.00000 0.00642 9 R9 -0.06587 -0.06587 0.00000 0.05643 10 R10 -0.00346 -0.00346 0.00000 0.05875 11 R11 -0.00416 -0.00416 -0.00780 0.06003 12 R12 0.06587 0.06587 0.00000 0.06168 13 R13 0.00000 0.00000 0.00000 0.06685 14 R14 0.00346 0.00346 -0.00242 0.07222 15 R15 0.00416 0.00416 0.00000 0.07505 16 R16 -0.57367 -0.57367 0.00000 0.07664 17 A1 -0.03075 -0.03075 0.00000 0.07673 18 A2 -0.02047 -0.02047 -0.00160 0.07772 19 A3 -0.01914 -0.01914 0.00000 0.07866 20 A4 0.00000 0.00000 0.00000 0.08516 21 A5 -0.01268 -0.01268 0.00120 0.08969 22 A6 0.01268 0.01268 0.00000 0.09489 23 A7 -0.10888 -0.10888 0.00000 0.13276 24 A8 0.03075 0.03075 0.00000 0.15452 25 A9 0.02047 0.02047 0.00000 0.15467 26 A10 -0.04157 -0.04157 -0.01078 0.16623 27 A11 -0.01069 -0.01069 0.00000 0.17863 28 A12 0.01914 0.01914 0.00611 0.33309 29 A13 -0.10888 -0.10888 0.00000 0.36029 30 A14 -0.01069 -0.01069 -0.00096 0.36029 31 A15 -0.04157 -0.04157 0.00000 0.36030 32 A16 0.02047 0.02047 0.00000 0.36030 33 A17 0.03075 0.03075 0.00000 0.36059 34 A18 0.01914 0.01914 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01268 0.01268 -0.00133 0.36067 37 A21 -0.01268 -0.01268 0.00000 0.36368 38 A22 -0.02047 -0.02047 0.00000 0.39227 39 A23 -0.03075 -0.03075 0.00029 0.40230 40 A24 -0.01914 -0.01914 0.00000 0.41301 41 A25 0.10888 0.10888 0.00000 0.42935 42 A26 0.04157 0.04157 -0.02339 0.52463 43 A27 0.01069 0.01069 0.000001000.00000 44 A28 0.10888 0.10888 0.000001000.00000 45 A29 0.01069 0.01069 0.000001000.00000 46 A30 0.04157 0.04157 0.000001000.00000 47 D1 0.17131 0.17131 0.000001000.00000 48 D2 0.16954 0.16954 0.000001000.00000 49 D3 -0.01265 -0.01265 0.000001000.00000 50 D4 -0.01443 -0.01443 0.000001000.00000 51 D5 0.05994 0.05994 0.000001000.00000 52 D6 0.17131 0.17131 0.000001000.00000 53 D7 -0.01265 -0.01265 0.000001000.00000 54 D8 0.05817 0.05817 0.000001000.00000 55 D9 0.16954 0.16954 0.000001000.00000 56 D10 -0.01443 -0.01443 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00575 -0.00575 0.000001000.00000 59 D13 -0.00092 -0.00092 0.000001000.00000 60 D14 0.00092 0.00092 0.000001000.00000 61 D15 -0.00482 -0.00482 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00575 0.00575 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00482 0.00482 0.000001000.00000 66 D20 -0.05994 -0.05994 0.000001000.00000 67 D21 -0.05817 -0.05817 0.000001000.00000 68 D22 0.01265 0.01265 0.000001000.00000 69 D23 0.01443 0.01443 0.000001000.00000 70 D24 -0.17131 -0.17131 0.000001000.00000 71 D25 -0.16954 -0.16954 0.000001000.00000 72 D26 0.01265 0.01265 0.000001000.00000 73 D27 -0.17131 -0.17131 0.000001000.00000 74 D28 0.01443 0.01443 0.000001000.00000 75 D29 -0.16954 -0.16954 0.000001000.00000 76 D30 0.05994 0.05994 0.000001000.00000 77 D31 0.05817 0.05817 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00575 -0.00575 0.000001000.00000 80 D34 -0.00092 -0.00092 0.000001000.00000 81 D35 0.00092 0.00092 0.000001000.00000 82 D36 -0.00482 -0.00482 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00575 0.00575 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00482 0.00482 0.000001000.00000 87 D41 -0.05994 -0.05994 0.000001000.00000 88 D42 -0.05817 -0.05817 0.000001000.00000 RFO step: Lambda0=5.517431710D-02 Lambda=-1.09309063D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.781 Iteration 1 RMS(Cart)= 0.06341312 RMS(Int)= 0.00241831 Iteration 2 RMS(Cart)= 0.00326851 RMS(Int)= 0.00060592 Iteration 3 RMS(Cart)= 0.00001253 RMS(Int)= 0.00060585 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060585 ClnCor: largest displacement from symmetrization is 5.66D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61418 -0.01420 0.00000 -0.00485 -0.00507 2.60911 R2 2.03088 -0.00150 0.00000 -0.00181 -0.00181 2.02907 R3 2.03267 -0.00095 0.00000 -0.00127 -0.00127 2.03140 R4 2.61418 -0.01420 0.00000 -0.00614 -0.00507 2.60911 R5 2.03171 -0.00181 0.00000 0.00176 0.00176 2.03347 R6 4.45391 0.00833 0.00000 -0.16234 -0.17364 4.28028 R7 2.03088 -0.00150 0.00000 -0.00189 -0.00181 2.02907 R8 2.03267 -0.00095 0.00000 -0.00133 -0.00127 2.03140 R9 2.61418 -0.01420 0.00000 -0.00614 -0.00507 2.60911 R10 2.03267 -0.00095 0.00000 -0.00133 -0.00127 2.03140 R11 2.03088 -0.00150 0.00000 -0.00189 -0.00181 2.02907 R12 2.61418 -0.01420 0.00000 -0.00485 -0.00507 2.60911 R13 2.03171 -0.00181 0.00000 0.00176 0.00176 2.03347 R14 2.03267 -0.00095 0.00000 -0.00127 -0.00127 2.03140 R15 2.03088 -0.00150 0.00000 -0.00181 -0.00181 2.02907 R16 4.45391 0.00833 0.00000 -0.17363 -0.17364 4.28028 A1 2.11012 -0.00115 0.00000 -0.00014 -0.00036 2.10976 A2 2.08216 -0.00042 0.00000 -0.00271 -0.00168 2.08048 A3 2.00780 0.00234 0.00000 0.00631 0.00538 2.01318 A4 2.13334 0.00300 0.00000 -0.02616 -0.02729 2.10605 A5 2.06101 -0.00237 0.00000 0.00421 0.00311 2.06411 A6 2.06101 -0.00237 0.00000 0.00446 0.00311 2.06411 A7 1.60695 0.00892 0.00000 0.06177 0.06508 1.67202 A8 2.11012 -0.00115 0.00000 0.00047 -0.00036 2.10976 A9 2.08216 -0.00042 0.00000 -0.00231 -0.00168 2.08048 A10 1.74056 0.00118 0.00000 -0.01751 -0.01764 1.72292 A11 1.75040 -0.01245 0.00000 -0.05830 -0.05845 1.69195 A12 2.00780 0.00234 0.00000 0.00669 0.00538 2.01318 A13 1.60695 0.00892 0.00000 0.06177 0.06508 1.67202 A14 1.75040 -0.01245 0.00000 -0.05830 -0.05845 1.69195 A15 1.74056 0.00118 0.00000 -0.01751 -0.01764 1.72292 A16 2.08216 -0.00042 0.00000 -0.00231 -0.00168 2.08048 A17 2.11012 -0.00115 0.00000 0.00047 -0.00036 2.10976 A18 2.00780 0.00234 0.00000 0.00669 0.00538 2.01318 A19 2.13334 0.00300 0.00000 -0.02616 -0.02729 2.10605 A20 2.06101 -0.00237 0.00000 0.00446 0.00311 2.06411 A21 2.06101 -0.00237 0.00000 0.00421 0.00311 2.06411 A22 2.08216 -0.00042 0.00000 -0.00271 -0.00168 2.08048 A23 2.11012 -0.00115 0.00000 -0.00014 -0.00036 2.10976 A24 2.00780 0.00234 0.00000 0.00631 0.00538 2.01318 A25 1.60695 0.00892 0.00000 0.06392 0.06508 1.67202 A26 1.74056 0.00118 0.00000 -0.01669 -0.01764 1.72292 A27 1.75040 -0.01245 0.00000 -0.05809 -0.05845 1.69195 A28 1.60695 0.00892 0.00000 0.06392 0.06508 1.67202 A29 1.75040 -0.01245 0.00000 -0.05809 -0.05845 1.69195 A30 1.74056 0.00118 0.00000 -0.01669 -0.01764 1.72292 D1 -2.98674 -0.00972 0.00000 -0.09166 -0.09359 -3.08033 D2 0.41113 -0.00146 0.00000 -0.01345 -0.01334 0.39779 D3 -0.29283 -0.00716 0.00000 -0.08127 -0.08367 -0.37650 D4 3.10504 0.00110 0.00000 -0.00306 -0.00342 3.10162 D5 -1.50519 0.01645 0.00000 0.11287 0.11368 -1.39152 D6 2.98674 0.00972 0.00000 0.09503 0.09359 3.08033 D7 0.29283 0.00716 0.00000 0.08102 0.08367 0.37650 D8 1.38012 0.00819 0.00000 0.03463 0.03342 1.41354 D9 -0.41113 0.00146 0.00000 0.01679 0.01334 -0.39779 D10 -3.10504 -0.00110 0.00000 0.00278 0.00342 -3.10162 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09932 -0.00021 0.00000 0.00330 0.00248 2.10180 D13 -2.12655 -0.00100 0.00000 -0.01172 -0.01170 -2.13825 D14 2.12655 0.00100 0.00000 0.01172 0.01170 2.13825 D15 -2.05731 0.00079 0.00000 0.01502 0.01418 -2.04313 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09932 0.00021 0.00000 -0.00330 -0.00248 -2.10180 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05731 -0.00079 0.00000 -0.01502 -0.01418 2.04313 D20 1.50519 -0.01645 0.00000 -0.11287 -0.11368 1.39152 D21 -1.38012 -0.00819 0.00000 -0.03463 -0.03342 -1.41354 D22 -0.29283 -0.00716 0.00000 -0.08102 -0.08367 -0.37650 D23 3.10504 0.00110 0.00000 -0.00278 -0.00342 3.10162 D24 -2.98674 -0.00972 0.00000 -0.09503 -0.09359 -3.08033 D25 0.41113 -0.00146 0.00000 -0.01679 -0.01334 0.39779 D26 0.29283 0.00716 0.00000 0.08127 0.08367 0.37650 D27 2.98674 0.00972 0.00000 0.09166 0.09359 3.08033 D28 -3.10504 -0.00110 0.00000 0.00306 0.00342 -3.10162 D29 -0.41113 0.00146 0.00000 0.01345 0.01334 -0.39779 D30 1.50519 -0.01645 0.00000 -0.11169 -0.11368 1.39152 D31 -1.38012 -0.00819 0.00000 -0.03348 -0.03342 -1.41354 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09932 0.00021 0.00000 -0.00341 -0.00248 -2.10180 D34 2.12655 0.00100 0.00000 0.01170 0.01170 2.13825 D35 -2.12655 -0.00100 0.00000 -0.01170 -0.01170 -2.13825 D36 2.05731 -0.00079 0.00000 -0.01512 -0.01418 2.04313 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09932 -0.00021 0.00000 0.00341 0.00248 2.10180 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05731 0.00079 0.00000 0.01512 0.01418 -2.04313 D41 -1.50519 0.01645 0.00000 0.11169 0.11368 -1.39152 D42 1.38012 0.00819 0.00000 0.03348 0.03342 1.41354 Item Value Threshold Converged? Maximum Force 0.016450 0.000450 NO RMS Force 0.006683 0.000300 NO Maximum Displacement 0.207587 0.001800 NO RMS Displacement 0.064379 0.001200 NO Predicted change in Energy=-1.498458D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007047 0.485318 2.368504 2 6 0 -1.648740 0.724415 2.432619 3 6 0 -0.844569 0.518363 1.329385 4 6 0 -0.693222 -1.728442 1.572898 5 6 0 -1.478748 -1.799185 2.706132 6 6 0 -2.855700 -1.761487 2.612017 7 1 0 -3.644080 0.697261 3.206464 8 1 0 -1.183486 0.763878 3.402101 9 1 0 -1.026346 -1.568926 3.654935 10 1 0 -3.325217 -2.024934 1.681578 11 1 0 -3.470988 -1.872356 3.484964 12 1 0 -3.493927 0.479628 1.410129 13 1 0 0.202134 0.756036 1.358273 14 1 0 -1.288486 0.513329 0.350366 15 1 0 -1.119776 -1.991232 0.621815 16 1 0 0.375226 -1.813582 1.636773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380679 0.000000 3 C 2.399411 1.380679 0.000000 4 C 3.299622 2.769231 2.265024 0.000000 5 C 2.769231 2.544064 2.769231 1.380679 0.000000 6 C 2.265024 2.769231 3.299622 2.399411 1.380679 7 H 1.073736 2.140317 3.375307 4.154533 3.342340 8 H 2.114544 1.076064 2.114544 3.130176 2.672236 9 H 3.130176 2.672236 3.130176 2.114544 1.076064 10 H 2.621919 3.306592 3.570156 2.650871 2.123704 11 H 2.649595 3.342340 4.154533 3.375307 2.140317 12 H 1.074972 2.123704 2.650871 3.570156 3.306592 13 H 3.375307 2.140317 1.073736 2.649595 3.342340 14 H 2.650871 2.123704 1.074972 2.621919 3.306592 15 H 3.570156 3.306592 2.621919 1.074972 2.123704 16 H 4.154533 3.342340 2.649595 1.073736 2.140317 6 7 8 9 10 6 C 0.000000 7 H 2.649595 0.000000 8 H 3.130176 2.469258 0.000000 9 H 2.114544 3.491313 2.351721 0.000000 10 H 1.074972 3.136447 3.914675 3.063803 0.000000 11 H 1.073736 2.590455 3.491313 2.469258 1.815690 12 H 2.621919 1.815690 3.063803 3.914675 2.524871 13 H 4.154533 4.267626 2.469258 3.491313 4.503390 14 H 3.570156 3.706745 3.063803 3.914675 3.516131 15 H 2.650871 4.503390 3.914675 3.063803 2.447081 16 H 3.375307 4.992303 3.491313 2.469258 3.706745 11 12 13 14 15 11 H 0.000000 12 H 3.136447 0.000000 13 H 4.992303 3.706745 0.000000 14 H 4.503390 2.447081 1.815690 0.000000 15 H 3.706745 3.516131 3.136447 2.524871 0.000000 16 H 4.267626 4.503390 2.590455 3.136447 1.815690 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 -1.199705 1.132512 -0.201243 2 6 0 0.000000 1.272032 0.467723 3 6 0 1.199705 1.132512 -0.201243 4 6 0 1.199705 -1.132512 -0.201243 5 6 0 0.000000 -1.272032 0.467723 6 6 0 -1.199705 -1.132512 -0.201243 7 1 0 -2.133813 1.295228 0.302618 8 1 0 0.000000 1.175860 1.539481 9 1 0 0.000000 -1.175860 1.539481 10 1 0 -1.223540 -1.262436 -1.268069 11 1 0 -2.133813 -1.295228 0.302618 12 1 0 -1.223540 1.262436 -1.268069 13 1 0 2.133813 1.295228 0.302618 14 1 0 1.223540 1.262436 -1.268069 15 1 0 1.223540 -1.262436 -1.268069 16 1 0 2.133813 -1.295228 0.302618 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5005859 3.7383446 2.4083028 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 228.6108924155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) (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) = -231.587486967 A.U. after 11 cycles Convg = 0.1322D-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 0.006894748 -0.004708514 0.006532043 2 6 -0.009155798 0.019938054 -0.018419799 3 6 0.000910019 -0.004799968 0.009407838 4 6 0.000130426 0.006773384 0.008153496 5 6 -0.006166338 -0.024441603 -0.013609847 6 6 0.006115155 0.006864838 0.005277701 7 1 0.001172882 -0.002515332 0.000707322 8 1 -0.000911212 0.007553560 -0.001656084 9 1 0.000122044 -0.007785516 0.000006394 10 1 0.000119331 0.001252528 0.000196909 11 1 0.000818806 0.002741071 0.000137624 12 1 0.000281476 -0.001154571 0.000457795 13 1 -0.000117896 -0.002535056 0.001327570 14 1 0.000210237 -0.001155660 0.000492027 15 1 0.000048092 0.001251440 0.000231141 16 1 -0.000471973 0.002721346 0.000757871 ------------------------------------------------------------------- Cartesian Forces: Max 0.024441603 RMS 0.006848579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011806837 RMS 0.004475696 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 ITU= 0 0 0 0 0 Eigenvalues --- 0.00629 0.01409 0.01658 0.02060 0.02458 Eigenvalues --- 0.03941 0.04431 0.04986 0.05692 0.05932 Eigenvalues --- 0.06290 0.06325 0.06992 0.07012 0.07220 Eigenvalues --- 0.07762 0.07790 0.07837 0.07862 0.08864 Eigenvalues --- 0.09015 0.09349 0.14124 0.15078 0.15093 Eigenvalues --- 0.16709 0.18162 0.33275 0.36030 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36069 0.36368 0.39200 0.40398 0.41229 Eigenvalues --- 0.43518 0.524001000.000001000.000001000.00000 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: D18 D39 D19 D36 D15 1 0.22091 0.22091 0.21836 0.21836 0.21836 D40 D37 D16 D12 D38 1 0.21836 0.21580 0.21580 0.20837 0.20837 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8647 Tangent TS vect // Eig F Eigenval 1 R1 0.06575 0.00014 0.00000 0.04431 2 R2 0.00416 0.00000 -0.01892 0.01409 3 R3 0.00346 0.00000 0.00000 0.01658 4 R4 -0.06575 -0.00014 0.00000 0.02060 5 R5 0.00000 0.00000 0.00612 0.02458 6 R6 0.57422 0.40744 0.00000 0.03941 7 R7 -0.00416 0.00000 0.00000 0.00629 8 R8 -0.00346 0.00000 0.00000 0.04986 9 R9 -0.06575 -0.00014 0.00000 0.05692 10 R10 -0.00346 0.00000 0.00000 0.05932 11 R11 -0.00416 0.00000 -0.00962 0.06290 12 R12 0.06575 0.00014 0.00000 0.06325 13 R13 0.00000 0.00000 0.00000 0.06992 14 R14 0.00346 0.00000 -0.00469 0.07012 15 R15 0.00416 0.00000 0.00000 0.07220 16 R16 -0.57422 -0.40744 0.00000 0.07762 17 A1 -0.03288 0.02597 0.00000 0.07790 18 A2 -0.01885 -0.05113 0.00000 0.07837 19 A3 -0.01728 -0.03683 0.00039 0.07862 20 A4 0.00000 0.00000 0.00000 0.08864 21 A5 -0.01235 0.01480 0.00000 0.09015 22 A6 0.01235 -0.01480 0.00175 0.09349 23 A7 -0.10805 -0.07848 0.00000 0.14124 24 A8 0.03288 -0.02597 0.00000 0.15078 25 A9 0.01885 0.05113 0.00000 0.15093 26 A10 -0.04172 -0.11731 -0.01350 0.16709 27 A11 -0.01135 0.05265 0.00000 0.18162 28 A12 0.01728 0.03683 0.01180 0.33275 29 A13 -0.10805 -0.07848 -0.00102 0.36030 30 A14 -0.01135 0.05265 0.00000 0.36030 31 A15 -0.04172 -0.11731 0.00000 0.36030 32 A16 0.01885 0.05113 0.00000 0.36030 33 A17 0.03288 -0.02597 0.00000 0.36062 34 A18 0.01728 0.03683 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01235 -0.01480 -0.00123 0.36069 37 A21 -0.01235 0.01480 0.00000 0.36368 38 A22 -0.01885 -0.05113 0.00000 0.39200 39 A23 -0.03288 0.02597 -0.00547 0.40398 40 A24 -0.01728 -0.03683 0.00000 0.41229 41 A25 0.10805 0.07848 0.00000 0.43518 42 A26 0.04172 0.11731 -0.02993 0.52400 43 A27 0.01135 -0.05265 0.000001000.00000 44 A28 0.10805 0.07848 0.000001000.00000 45 A29 0.01135 -0.05265 0.000001000.00000 46 A30 0.04172 0.11731 0.000001000.00000 47 D1 0.17125 0.24062 0.000001000.00000 48 D2 0.16893 0.24340 0.000001000.00000 49 D3 -0.01240 0.07004 0.000001000.00000 50 D4 -0.01472 0.07283 0.000001000.00000 51 D5 0.06056 0.04398 0.000001000.00000 52 D6 0.17125 0.24062 0.000001000.00000 53 D7 -0.01240 0.07004 0.000001000.00000 54 D8 0.05824 0.04677 0.000001000.00000 55 D9 0.16893 0.24340 0.000001000.00000 56 D10 -0.01472 0.07283 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00453 0.04662 0.000001000.00000 59 D13 0.00172 0.07182 0.000001000.00000 60 D14 -0.00172 -0.07182 0.000001000.00000 61 D15 -0.00624 -0.02520 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00453 -0.04662 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00624 0.02520 0.000001000.00000 66 D20 -0.06056 -0.04398 0.000001000.00000 67 D21 -0.05824 -0.04677 0.000001000.00000 68 D22 0.01240 -0.07004 0.000001000.00000 69 D23 0.01472 -0.07283 0.000001000.00000 70 D24 -0.17125 -0.24062 0.000001000.00000 71 D25 -0.16893 -0.24340 0.000001000.00000 72 D26 0.01240 -0.07004 0.000001000.00000 73 D27 -0.17125 -0.24062 0.000001000.00000 74 D28 0.01472 -0.07283 0.000001000.00000 75 D29 -0.16893 -0.24340 0.000001000.00000 76 D30 0.06056 0.04398 0.000001000.00000 77 D31 0.05824 0.04677 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00453 0.04662 0.000001000.00000 80 D34 0.00172 0.07182 0.000001000.00000 81 D35 -0.00172 -0.07182 0.000001000.00000 82 D36 -0.00624 -0.02520 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00453 -0.04662 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00624 0.02520 0.000001000.00000 87 D41 -0.06056 -0.04398 0.000001000.00000 88 D42 -0.05824 -0.04677 0.000001000.00000 RFO step: Lambda0=4.430830581D-02 Lambda=-1.69787175D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.698 Iteration 1 RMS(Cart)= 0.06275026 RMS(Int)= 0.00223487 Iteration 2 RMS(Cart)= 0.00331631 RMS(Int)= 0.00043203 Iteration 3 RMS(Cart)= 0.00001066 RMS(Int)= 0.00043197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043197 ClnCor: largest displacement from symmetrization is 3.78D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60911 -0.00658 0.00000 0.00253 0.00253 2.61164 R2 2.02907 -0.00064 0.00000 -0.00078 -0.00078 2.02829 R3 2.03140 -0.00053 0.00000 -0.00098 -0.00098 2.03043 R4 2.60911 -0.00658 0.00000 0.00253 0.00253 2.61164 R5 2.03347 -0.00161 0.00000 0.00226 0.00226 2.03573 R6 4.28028 0.00535 0.00000 -0.17159 -0.17160 4.10868 R7 2.02907 -0.00064 0.00000 -0.00078 -0.00078 2.02829 R8 2.03140 -0.00053 0.00000 -0.00098 -0.00098 2.03043 R9 2.60911 -0.00658 0.00000 0.00253 0.00253 2.61164 R10 2.03140 -0.00053 0.00000 -0.00098 -0.00098 2.03043 R11 2.02907 -0.00064 0.00000 -0.00078 -0.00078 2.02829 R12 2.60911 -0.00658 0.00000 0.00253 0.00253 2.61164 R13 2.03347 -0.00161 0.00000 0.00226 0.00226 2.03573 R14 2.03140 -0.00053 0.00000 -0.00098 -0.00098 2.03043 R15 2.02907 -0.00064 0.00000 -0.00078 -0.00078 2.02829 R16 4.28028 0.00535 0.00000 -0.17160 -0.17160 4.10868 A1 2.10976 -0.00094 0.00000 -0.00085 -0.00148 2.10828 A2 2.08048 -0.00011 0.00000 -0.00388 -0.00282 2.07766 A3 2.01318 0.00109 0.00000 0.00073 0.00026 2.01344 A4 2.10605 0.00456 0.00000 -0.01248 -0.01311 2.09294 A5 2.06411 -0.00297 0.00000 -0.00285 -0.00344 2.06067 A6 2.06411 -0.00297 0.00000 -0.00285 -0.00344 2.06067 A7 1.67202 0.00602 0.00000 0.06420 0.06396 1.73599 A8 2.10976 -0.00094 0.00000 -0.00085 -0.00148 2.10828 A9 2.08048 -0.00011 0.00000 -0.00388 -0.00282 2.07766 A10 1.72292 0.00202 0.00000 -0.00105 -0.00135 1.72157 A11 1.69195 -0.00849 0.00000 -0.05703 -0.05694 1.63501 A12 2.01318 0.00109 0.00000 0.00073 0.00026 2.01344 A13 1.67202 0.00602 0.00000 0.06420 0.06396 1.73599 A14 1.69195 -0.00849 0.00000 -0.05703 -0.05694 1.63501 A15 1.72292 0.00202 0.00000 -0.00105 -0.00135 1.72157 A16 2.08048 -0.00011 0.00000 -0.00388 -0.00282 2.07766 A17 2.10976 -0.00094 0.00000 -0.00085 -0.00148 2.10828 A18 2.01318 0.00109 0.00000 0.00073 0.00026 2.01344 A19 2.10605 0.00456 0.00000 -0.01248 -0.01311 2.09294 A20 2.06411 -0.00297 0.00000 -0.00285 -0.00344 2.06067 A21 2.06411 -0.00297 0.00000 -0.00285 -0.00344 2.06067 A22 2.08048 -0.00011 0.00000 -0.00388 -0.00282 2.07766 A23 2.10976 -0.00094 0.00000 -0.00085 -0.00148 2.10828 A24 2.01318 0.00109 0.00000 0.00073 0.00026 2.01344 A25 1.67202 0.00602 0.00000 0.06420 0.06396 1.73599 A26 1.72292 0.00202 0.00000 -0.00105 -0.00135 1.72157 A27 1.69195 -0.00849 0.00000 -0.05704 -0.05694 1.63501 A28 1.67202 0.00602 0.00000 0.06420 0.06396 1.73599 A29 1.69195 -0.00849 0.00000 -0.05704 -0.05694 1.63501 A30 1.72292 0.00202 0.00000 -0.00105 -0.00135 1.72157 D1 -3.08033 -0.00579 0.00000 -0.07343 -0.07338 3.12947 D2 0.39779 -0.00056 0.00000 -0.01241 -0.01240 0.38539 D3 -0.37650 -0.00544 0.00000 -0.08367 -0.08368 -0.46018 D4 3.10162 -0.00021 0.00000 -0.02265 -0.02269 3.07893 D5 -1.39152 0.01181 0.00000 0.11310 0.11313 -1.27839 D6 3.08033 0.00579 0.00000 0.07343 0.07338 -3.12947 D7 0.37650 0.00544 0.00000 0.08367 0.08368 0.46018 D8 1.41354 0.00658 0.00000 0.05208 0.05215 1.46569 D9 -0.39779 0.00056 0.00000 0.01241 0.01240 -0.38539 D10 -3.10162 0.00021 0.00000 0.02265 0.02269 -3.07893 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10180 -0.00052 0.00000 -0.00188 -0.00292 2.09888 D13 -2.13825 -0.00095 0.00000 -0.01472 -0.01530 -2.15355 D14 2.13825 0.00095 0.00000 0.01472 0.01530 2.15355 D15 -2.04313 0.00043 0.00000 0.01284 0.01238 -2.03075 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10180 0.00052 0.00000 0.00188 0.00292 -2.09888 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04313 -0.00043 0.00000 -0.01284 -0.01238 2.03075 D20 1.39152 -0.01181 0.00000 -0.11310 -0.11313 1.27839 D21 -1.41354 -0.00658 0.00000 -0.05208 -0.05215 -1.46569 D22 -0.37650 -0.00544 0.00000 -0.08367 -0.08368 -0.46018 D23 3.10162 -0.00021 0.00000 -0.02265 -0.02269 3.07893 D24 -3.08033 -0.00579 0.00000 -0.07343 -0.07338 3.12947 D25 0.39779 -0.00056 0.00000 -0.01241 -0.01240 0.38539 D26 0.37650 0.00544 0.00000 0.08367 0.08368 0.46018 D27 3.08033 0.00579 0.00000 0.07343 0.07338 -3.12947 D28 -3.10162 0.00021 0.00000 0.02265 0.02269 -3.07893 D29 -0.39779 0.00056 0.00000 0.01241 0.01240 -0.38539 D30 1.39152 -0.01181 0.00000 -0.11310 -0.11313 1.27839 D31 -1.41354 -0.00658 0.00000 -0.05208 -0.05215 -1.46569 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10180 0.00052 0.00000 0.00188 0.00292 -2.09888 D34 2.13825 0.00095 0.00000 0.01472 0.01530 2.15355 D35 -2.13825 -0.00095 0.00000 -0.01472 -0.01530 -2.15355 D36 2.04313 -0.00043 0.00000 -0.01284 -0.01238 2.03075 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10180 -0.00052 0.00000 -0.00188 -0.00292 2.09888 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04313 0.00043 0.00000 0.01284 0.01238 -2.03075 D41 -1.39152 0.01181 0.00000 0.11310 0.11313 -1.27839 D42 1.41354 0.00658 0.00000 0.05208 0.05215 1.46569 Item Value Threshold Converged? Maximum Force 0.011807 0.000450 NO RMS Force 0.004476 0.000300 NO Maximum Displacement 0.232453 0.001800 NO RMS Displacement 0.062685 0.001200 NO Predicted change in Energy=-9.463426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998427 0.441082 2.377307 2 6 0 -1.655623 0.765218 2.419593 3 6 0 -0.841982 0.474035 1.341088 4 6 0 -0.696703 -1.682695 1.574838 5 6 0 -1.479973 -1.842371 2.702209 6 6 0 -2.853147 -1.715648 2.611057 7 1 0 -3.640853 0.650710 3.211194 8 1 0 -1.193481 0.885862 3.385180 9 1 0 -1.019838 -1.691934 3.664566 10 1 0 -3.334576 -1.919330 1.672338 11 1 0 -3.474028 -1.825860 3.479609 12 1 0 -3.489071 0.374197 1.423762 13 1 0 0.204966 0.709478 1.363193 14 1 0 -1.278259 0.407980 0.361418 15 1 0 -1.123765 -1.885546 0.609995 16 1 0 0.371790 -1.767092 1.631608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382018 0.000000 3 C 2.392716 1.382018 0.000000 4 C 3.233005 2.761417 2.174220 0.000000 5 C 2.761417 2.628735 2.761417 1.382018 0.000000 6 C 2.174220 2.761417 3.233005 2.392716 1.382018 7 H 1.073323 2.140299 3.370784 4.097616 3.338251 8 H 2.114584 1.077259 2.114584 3.181448 2.826974 9 H 3.181448 2.826974 3.181448 2.114584 1.077259 10 H 2.486267 3.253317 3.471447 2.650260 2.122759 11 H 2.565209 3.338251 4.097616 3.370784 2.140299 12 H 1.074455 2.122759 2.650260 3.471447 3.253317 13 H 3.370784 2.140299 1.073323 2.565209 3.338251 14 H 2.650260 2.122759 1.074455 2.486267 3.253317 15 H 3.471447 3.253317 2.486267 1.074455 2.122759 16 H 4.097616 3.338251 2.565209 1.073323 2.140299 6 7 8 9 10 6 C 0.000000 7 H 2.565209 0.000000 8 H 3.181448 2.464791 0.000000 9 H 2.114584 3.544467 2.598700 0.000000 10 H 1.074455 3.011143 3.922654 3.062465 0.000000 11 H 1.073323 2.496653 3.544467 2.464791 1.815051 12 H 2.486267 1.815051 3.062465 3.922654 2.312125 13 H 4.097616 4.267187 2.464791 3.544467 4.419792 14 H 3.471447 3.709715 3.062465 3.922654 3.370953 15 H 2.650260 4.419792 3.922654 3.062465 2.453039 16 H 3.370784 4.943901 3.544467 2.464791 3.709715 11 12 13 14 15 11 H 0.000000 12 H 3.011143 0.000000 13 H 4.943901 3.709715 0.000000 14 H 4.419792 2.453039 1.815051 0.000000 15 H 3.709715 3.370953 3.011143 2.312125 0.000000 16 H 4.267187 4.419792 2.496653 3.011143 1.815051 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 -1.196358 1.087110 -0.195792 2 6 0 0.000000 1.314368 0.457703 3 6 0 1.196358 1.087110 -0.195792 4 6 0 1.196358 -1.087110 -0.195792 5 6 0 0.000000 -1.314368 0.457703 6 6 0 -1.196358 -1.087110 -0.195792 7 1 0 -2.133593 1.248327 0.301823 8 1 0 0.000000 1.299350 1.534857 9 1 0 0.000000 -1.299350 1.534857 10 1 0 -1.226520 -1.156063 -1.267608 11 1 0 -2.133593 -1.248327 0.301823 12 1 0 -1.226520 1.156063 -1.267608 13 1 0 2.133593 1.248327 0.301823 14 1 0 1.226520 1.156063 -1.267608 15 1 0 1.226520 -1.156063 -1.267608 16 1 0 2.133593 -1.248327 0.301823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5296823 3.8369211 2.4488023 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 229.9042597337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) (B2) (B1) (B2) (A1) (A2) (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) = -231.596538543 A.U. after 10 cycles Convg = 0.9624D-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 0.004618524 -0.003056408 0.005851781 2 6 -0.006561401 0.008948732 -0.013370150 3 6 0.001759523 -0.003100097 0.007225594 4 6 0.001229038 0.004775150 0.006372060 5 6 -0.005124440 -0.012383486 -0.011058124 6 6 0.004088039 0.004818838 0.004998247 7 1 0.000635345 0.000216215 0.000225085 8 1 -0.001153362 0.006002435 -0.002209342 9 1 -0.000315617 -0.006434203 -0.000861435 10 1 0.000016069 -0.001405559 0.000583018 11 1 0.000655100 -0.000077055 0.000256870 12 1 -0.000178777 0.001486999 0.000269517 13 1 -0.000226446 0.000203046 0.000639195 14 1 0.000285125 0.001494087 0.000046602 15 1 0.000479971 -0.001398470 0.000360103 16 1 -0.000206691 -0.000090224 0.000670980 ------------------------------------------------------------------- Cartesian Forces: Max 0.013370150 RMS 0.004470265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007134031 RMS 0.002881340 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00619 0.01553 0.01755 0.02100 0.02659 Eigenvalues --- 0.04119 0.04304 0.05208 0.05596 0.06005 Eigenvalues --- 0.06375 0.06505 0.06860 0.06931 0.06946 Eigenvalues --- 0.07950 0.08002 0.08040 0.08084 0.08640 Eigenvalues --- 0.09257 0.09699 0.14757 0.14769 0.15006 Eigenvalues --- 0.16667 0.18587 0.33112 0.36030 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36070 0.36368 0.39193 0.40361 0.41239 Eigenvalues --- 0.43374 0.522851000.000001000.000001000.00000 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: D39 D18 D36 D19 D40 1 0.21966 0.21966 0.21696 0.21696 0.21696 D15 D37 D16 D38 D12 1 0.21696 0.21426 0.21426 0.20933 0.20933 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8080 Tangent TS vect // Eig F Eigenval 1 R1 0.06545 0.00001 0.00000 0.04304 2 R2 0.00416 0.00000 0.00000 0.01553 3 R3 0.00346 0.00000 -0.01020 0.01755 4 R4 -0.06545 -0.00001 0.00000 0.02100 5 R5 0.00000 0.00000 0.00548 0.02659 6 R6 0.57568 0.36188 0.00000 0.04119 7 R7 -0.00416 0.00000 0.00000 0.00619 8 R8 -0.00346 0.00000 0.00000 0.05208 9 R9 -0.06545 -0.00001 0.00000 0.05596 10 R10 -0.00346 0.00000 0.00000 0.06005 11 R11 -0.00416 0.00000 0.00000 0.06375 12 R12 0.06545 0.00001 -0.00061 0.06505 13 R13 0.00000 0.00000 0.00000 0.06860 14 R14 0.00346 0.00000 -0.00311 0.06931 15 R15 0.00416 0.00000 0.00000 0.06946 16 R16 -0.57568 -0.36188 0.00000 0.07950 17 A1 -0.03674 0.04273 0.00000 0.08002 18 A2 -0.01787 -0.06028 0.00000 0.08040 19 A3 -0.01620 -0.04107 0.00075 0.08084 20 A4 0.00000 0.00000 0.00000 0.08640 21 A5 -0.01153 0.01726 0.00000 0.09257 22 A6 0.01153 -0.01726 0.00135 0.09699 23 A7 -0.10756 -0.07024 0.00000 0.14757 24 A8 0.03674 -0.04273 0.00000 0.14769 25 A9 0.01787 0.06028 0.00000 0.15006 26 A10 -0.04246 -0.11778 -0.00762 0.16667 27 A11 -0.01126 0.06092 0.00000 0.18587 28 A12 0.01620 0.04107 0.00896 0.33112 29 A13 -0.10756 -0.07024 -0.00043 0.36030 30 A14 -0.01126 0.06092 0.00000 0.36030 31 A15 -0.04246 -0.11778 0.00000 0.36030 32 A16 0.01787 0.06028 0.00000 0.36030 33 A17 0.03674 -0.04273 0.00000 0.36062 34 A18 0.01620 0.04107 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01153 -0.01726 -0.00035 0.36070 37 A21 -0.01153 0.01726 0.00000 0.36368 38 A22 -0.01787 -0.06028 0.00000 0.39193 39 A23 -0.03674 0.04273 -0.00615 0.40361 40 A24 -0.01620 -0.04107 0.00000 0.41239 41 A25 0.10756 0.07024 0.00000 0.43374 42 A26 0.04246 0.11778 -0.02019 0.52285 43 A27 0.01126 -0.06092 0.000001000.00000 44 A28 0.10756 0.07024 0.000001000.00000 45 A29 0.01126 -0.06092 0.000001000.00000 46 A30 0.04246 0.11778 0.000001000.00000 47 D1 0.17031 0.24358 0.000001000.00000 48 D2 0.16773 0.24745 0.000001000.00000 49 D3 -0.01256 0.08472 0.000001000.00000 50 D4 -0.01515 0.08859 0.000001000.00000 51 D5 0.05956 0.03890 0.000001000.00000 52 D6 0.17031 0.24358 0.000001000.00000 53 D7 -0.01256 0.08472 0.000001000.00000 54 D8 0.05698 0.04276 0.000001000.00000 55 D9 0.16773 0.24745 0.000001000.00000 56 D10 -0.01515 0.08859 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00269 0.06396 0.000001000.00000 59 D13 0.00536 0.10089 0.000001000.00000 60 D14 -0.00536 -0.10089 0.000001000.00000 61 D15 -0.00805 -0.03693 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00269 -0.06396 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00805 0.03693 0.000001000.00000 66 D20 -0.05956 -0.03890 0.000001000.00000 67 D21 -0.05698 -0.04276 0.000001000.00000 68 D22 0.01256 -0.08472 0.000001000.00000 69 D23 0.01515 -0.08859 0.000001000.00000 70 D24 -0.17031 -0.24358 0.000001000.00000 71 D25 -0.16773 -0.24745 0.000001000.00000 72 D26 0.01256 -0.08472 0.000001000.00000 73 D27 -0.17031 -0.24358 0.000001000.00000 74 D28 0.01515 -0.08859 0.000001000.00000 75 D29 -0.16773 -0.24745 0.000001000.00000 76 D30 0.05956 0.03890 0.000001000.00000 77 D31 0.05698 0.04276 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00269 0.06396 0.000001000.00000 80 D34 0.00536 0.10089 0.000001000.00000 81 D35 -0.00536 -0.10089 0.000001000.00000 82 D36 -0.00805 -0.03693 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00269 -0.06396 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00805 0.03693 0.000001000.00000 87 D41 -0.05956 -0.03890 0.000001000.00000 88 D42 -0.05698 -0.04276 0.000001000.00000 RFO step: Lambda0=4.303688599D-02 Lambda=-6.76760555D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05292592 RMS(Int)= 0.00208408 Iteration 2 RMS(Cart)= 0.00308704 RMS(Int)= 0.00049304 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.00049302 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049302 ClnCor: largest displacement from symmetrization is 6.02D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61164 -0.00380 0.00000 0.00221 0.00221 2.61384 R2 2.02829 -0.00016 0.00000 -0.00010 -0.00010 2.02819 R3 2.03043 -0.00025 0.00000 -0.00068 -0.00068 2.02975 R4 2.61164 -0.00380 0.00000 0.00221 0.00221 2.61384 R5 2.03573 -0.00180 0.00000 0.00220 0.00220 2.03792 R6 4.10868 0.00615 0.00000 -0.14536 -0.14536 3.96332 R7 2.02829 -0.00016 0.00000 -0.00010 -0.00010 2.02819 R8 2.03043 -0.00025 0.00000 -0.00068 -0.00068 2.02975 R9 2.61164 -0.00380 0.00000 0.00221 0.00221 2.61384 R10 2.03043 -0.00025 0.00000 -0.00068 -0.00068 2.02975 R11 2.02829 -0.00016 0.00000 -0.00010 -0.00010 2.02819 R12 2.61164 -0.00380 0.00000 0.00221 0.00221 2.61384 R13 2.03573 -0.00180 0.00000 0.00220 0.00220 2.03792 R14 2.03043 -0.00025 0.00000 -0.00068 -0.00068 2.02975 R15 2.02829 -0.00016 0.00000 -0.00010 -0.00010 2.02819 R16 4.10868 0.00615 0.00000 -0.14536 -0.14536 3.96332 A1 2.10828 -0.00099 0.00000 -0.00851 -0.00997 2.09831 A2 2.07766 -0.00019 0.00000 -0.00816 -0.00809 2.06958 A3 2.01344 0.00035 0.00000 -0.00711 -0.00735 2.00609 A4 2.09294 0.00433 0.00000 -0.00827 -0.00886 2.08407 A5 2.06067 -0.00252 0.00000 -0.00227 -0.00234 2.05833 A6 2.06067 -0.00252 0.00000 -0.00227 -0.00234 2.05833 A7 1.73599 0.00303 0.00000 0.05935 0.05847 1.79445 A8 2.10828 -0.00099 0.00000 -0.00851 -0.00997 2.09831 A9 2.07766 -0.00019 0.00000 -0.00816 -0.00809 2.06958 A10 1.72157 0.00254 0.00000 0.01856 0.01880 1.74037 A11 1.63501 -0.00384 0.00000 -0.02587 -0.02542 1.60960 A12 2.01344 0.00035 0.00000 -0.00711 -0.00735 2.00609 A13 1.73599 0.00303 0.00000 0.05935 0.05847 1.79445 A14 1.63501 -0.00384 0.00000 -0.02587 -0.02542 1.60960 A15 1.72157 0.00254 0.00000 0.01856 0.01880 1.74037 A16 2.07766 -0.00019 0.00000 -0.00816 -0.00809 2.06958 A17 2.10828 -0.00099 0.00000 -0.00851 -0.00997 2.09831 A18 2.01344 0.00035 0.00000 -0.00711 -0.00735 2.00609 A19 2.09294 0.00433 0.00000 -0.00827 -0.00886 2.08407 A20 2.06067 -0.00252 0.00000 -0.00227 -0.00234 2.05833 A21 2.06067 -0.00252 0.00000 -0.00227 -0.00234 2.05833 A22 2.07766 -0.00019 0.00000 -0.00816 -0.00809 2.06958 A23 2.10828 -0.00099 0.00000 -0.00851 -0.00997 2.09831 A24 2.01344 0.00035 0.00000 -0.00711 -0.00735 2.00609 A25 1.73599 0.00303 0.00000 0.05935 0.05847 1.79445 A26 1.72157 0.00254 0.00000 0.01856 0.01880 1.74037 A27 1.63501 -0.00384 0.00000 -0.02587 -0.02542 1.60960 A28 1.73599 0.00303 0.00000 0.05935 0.05847 1.79445 A29 1.63501 -0.00384 0.00000 -0.02587 -0.02542 1.60960 A30 1.72157 0.00254 0.00000 0.01856 0.01880 1.74037 D1 3.12947 -0.00237 0.00000 -0.04802 -0.04848 3.08100 D2 0.38539 0.00020 0.00000 -0.01227 -0.01255 0.37284 D3 -0.46018 -0.00437 0.00000 -0.10987 -0.10974 -0.56991 D4 3.07893 -0.00180 0.00000 -0.07412 -0.07381 3.00511 D5 -1.27839 0.00713 0.00000 0.10728 0.10748 -1.17090 D6 -3.12947 0.00237 0.00000 0.04802 0.04848 -3.08100 D7 0.46018 0.00437 0.00000 0.10987 0.10974 0.56991 D8 1.46569 0.00456 0.00000 0.07153 0.07156 1.53725 D9 -0.38539 -0.00020 0.00000 0.01227 0.01255 -0.37284 D10 -3.07893 0.00180 0.00000 0.07412 0.07381 -3.00511 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09888 -0.00056 0.00000 -0.00416 -0.00474 2.09414 D13 -2.15355 -0.00060 0.00000 -0.01391 -0.01490 -2.16845 D14 2.15355 0.00060 0.00000 0.01391 0.01490 2.16845 D15 -2.03075 0.00005 0.00000 0.00974 0.01016 -2.02060 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09888 0.00056 0.00000 0.00416 0.00474 -2.09414 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03075 -0.00005 0.00000 -0.00974 -0.01016 2.02060 D20 1.27839 -0.00713 0.00000 -0.10728 -0.10748 1.17090 D21 -1.46569 -0.00456 0.00000 -0.07153 -0.07156 -1.53725 D22 -0.46018 -0.00437 0.00000 -0.10987 -0.10974 -0.56991 D23 3.07893 -0.00180 0.00000 -0.07412 -0.07381 3.00511 D24 3.12947 -0.00237 0.00000 -0.04802 -0.04848 3.08100 D25 0.38539 0.00020 0.00000 -0.01227 -0.01255 0.37284 D26 0.46018 0.00437 0.00000 0.10987 0.10974 0.56991 D27 -3.12947 0.00237 0.00000 0.04802 0.04848 -3.08100 D28 -3.07893 0.00180 0.00000 0.07412 0.07381 -3.00511 D29 -0.38539 -0.00020 0.00000 0.01227 0.01255 -0.37284 D30 1.27839 -0.00713 0.00000 -0.10728 -0.10748 1.17090 D31 -1.46569 -0.00456 0.00000 -0.07153 -0.07156 -1.53725 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09888 0.00056 0.00000 0.00416 0.00474 -2.09414 D34 2.15355 0.00060 0.00000 0.01391 0.01490 2.16845 D35 -2.15355 -0.00060 0.00000 -0.01391 -0.01490 -2.16845 D36 2.03075 -0.00005 0.00000 -0.00974 -0.01016 2.02060 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09888 -0.00056 0.00000 -0.00416 -0.00474 2.09414 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03075 0.00005 0.00000 0.00974 0.01016 -2.02060 D41 -1.27839 0.00713 0.00000 0.10728 0.10748 -1.17090 D42 1.46569 0.00456 0.00000 0.07153 0.07156 1.53725 Item Value Threshold Converged? Maximum Force 0.007134 0.000450 NO RMS Force 0.002881 0.000300 NO Maximum Displacement 0.261876 0.001800 NO RMS Displacement 0.052675 0.001200 NO Predicted change in Energy=-4.088002D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.990980 0.403845 2.386842 2 6 0 -1.666823 0.803468 2.397501 3 6 0 -0.838266 0.436740 1.352415 4 6 0 -0.698126 -1.643687 1.577895 5 6 0 -1.485685 -1.885592 2.688946 6 6 0 -2.850840 -1.676583 2.612322 7 1 0 -3.631269 0.633297 3.217079 8 1 0 -1.211847 1.019024 3.351192 9 1 0 -1.019900 -1.830513 3.660031 10 1 0 -3.345935 -1.853452 1.675688 11 1 0 -3.466923 -1.806480 3.481506 12 1 0 -3.491643 0.309638 1.441248 13 1 0 0.204007 0.691904 1.374143 14 1 0 -1.261400 0.343719 0.369567 15 1 0 -1.115692 -1.819371 0.604007 16 1 0 0.368353 -1.747872 1.638571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383186 0.000000 3 C 2.388577 1.383186 0.000000 4 C 3.178673 2.756573 2.097298 0.000000 5 C 2.756573 2.710866 2.756573 1.383186 0.000000 6 C 2.097298 2.756573 3.178673 2.388577 1.383186 7 H 1.073272 2.135349 3.363997 4.058930 3.350710 8 H 2.115119 1.078422 2.115119 3.240142 2.991713 9 H 3.240142 2.991713 3.240142 2.115119 1.078422 10 H 2.393140 3.224849 3.411435 2.657905 2.118550 11 H 2.512040 3.350710 4.058930 3.363997 2.135349 12 H 1.074097 2.118550 2.657905 3.411435 3.224849 13 H 3.363997 2.135349 1.073272 2.512040 3.350710 14 H 2.657905 2.118550 1.074097 2.393140 3.224849 15 H 3.411435 3.224849 2.393140 1.074097 2.118550 16 H 4.058930 3.350710 2.512040 1.073272 2.135349 6 7 8 9 10 6 C 0.000000 7 H 2.512040 0.000000 8 H 3.240142 2.453645 0.000000 9 H 2.115119 3.617433 2.872644 0.000000 10 H 1.074097 2.939595 3.951298 3.057545 0.000000 11 H 1.073272 2.459561 3.617433 2.453645 1.810476 12 H 2.393140 1.810476 3.057545 3.951298 2.180631 13 H 4.058930 4.255489 2.453645 3.617433 4.378568 14 H 3.411435 3.715974 3.057545 3.951298 3.298302 15 H 2.657905 4.378568 3.951298 3.057545 2.474601 16 H 3.363997 4.915143 3.617433 2.453645 3.715974 11 12 13 14 15 11 H 0.000000 12 H 2.939595 0.000000 13 H 4.915143 3.715974 0.000000 14 H 4.378568 2.474601 1.810476 0.000000 15 H 3.715974 3.298302 2.939595 2.180631 0.000000 16 H 4.255489 4.378568 2.459561 2.939595 1.810476 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 1.194288 1.048649 0.187522 2 6 0 0.000000 1.355433 -0.439185 3 6 0 -1.194288 1.048649 0.187522 4 6 0 -1.194288 -1.048649 0.187522 5 6 0 0.000000 -1.355433 -0.439185 6 6 0 1.194288 -1.048649 0.187522 7 1 0 2.127745 1.229781 -0.310237 8 1 0 0.000000 1.436322 -1.514570 9 1 0 0.000000 -1.436322 -1.514570 10 1 0 1.237300 -1.090315 1.259948 11 1 0 2.127745 -1.229781 -0.310237 12 1 0 1.237300 1.090315 1.259948 13 1 0 -2.127745 1.229781 -0.310237 14 1 0 -1.237300 1.090315 1.259948 15 1 0 -1.237300 -1.090315 1.259948 16 1 0 -2.127745 -1.229781 -0.310237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5691267 3.8981620 2.4675479 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 230.8285611033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) (A2) (B2) (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) = -231.600722602 A.U. after 12 cycles Convg = 0.2592D-08 -V/T = 2.0014 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 0.000898410 0.001902110 0.003973485 2 6 -0.002872216 0.000684973 -0.005955499 3 6 0.002493476 0.001926484 0.003207021 4 6 0.002680515 -0.000850176 0.003507960 5 6 -0.002670201 -0.002314025 -0.005630461 6 6 0.001085449 -0.000874551 0.004274425 7 1 -0.000111510 0.001199201 0.000122887 8 1 -0.001274056 0.003313757 -0.002546019 9 1 -0.000786817 -0.003919498 -0.001762065 10 1 -0.000200367 -0.002286788 0.000469889 11 1 0.000046690 -0.001149343 0.000377427 12 1 -0.000508473 0.002287166 -0.000025845 13 1 0.000135799 0.001202980 0.000004050 14 1 0.000240598 0.002298612 -0.000385790 15 1 0.000548704 -0.002275341 0.000109944 16 1 0.000293999 -0.001145563 0.000258590 ------------------------------------------------------------------- Cartesian Forces: Max 0.005955499 RMS 0.002213713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007467712 RMS 0.001880319 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00610 0.01449 0.01669 0.02123 0.02848 Eigenvalues --- 0.04154 0.04258 0.05311 0.05537 0.06152 Eigenvalues --- 0.06197 0.06450 0.06633 0.06885 0.07126 Eigenvalues --- 0.07959 0.08190 0.08238 0.08339 0.08589 Eigenvalues --- 0.09719 0.10078 0.14542 0.14580 0.15844 Eigenvalues --- 0.16703 0.19006 0.32793 0.36030 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36071 0.36368 0.39235 0.40220 0.41306 Eigenvalues --- 0.43190 0.518041000.000001000.000001000.00000 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: D18 D39 D19 D36 D15 1 0.21868 0.21868 0.21567 0.21567 0.21567 D40 D16 D37 D12 D38 1 0.21567 0.21267 0.21267 0.21027 0.21027 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06499 0.00337 0.00000 0.00610 2 R2 0.00416 0.00000 0.00000 0.01449 3 R3 0.00346 0.00000 -0.00396 0.01669 4 R4 -0.06499 -0.00337 0.00000 0.02123 5 R5 0.00000 0.00000 0.00126 0.02848 6 R6 0.57743 0.00000 0.00000 0.04154 7 R7 -0.00416 0.00000 0.00000 0.04258 8 R8 -0.00346 0.00000 0.00000 0.05311 9 R9 -0.06499 0.00337 0.00000 0.05537 10 R10 -0.00346 0.00000 0.00105 0.06152 11 R11 -0.00416 0.00000 0.00000 0.06197 12 R12 0.06499 -0.00337 0.00000 0.06450 13 R13 0.00000 0.00000 0.00000 0.06633 14 R14 0.00346 0.00000 0.00000 0.06885 15 R15 0.00416 0.00000 0.00267 0.07126 16 R16 -0.57743 0.00000 0.00000 0.07959 17 A1 -0.04317 -0.01222 0.00000 0.08190 18 A2 -0.02021 0.01025 0.00000 0.08238 19 A3 -0.01777 -0.00133 -0.00194 0.08339 20 A4 0.00000 0.00000 0.00000 0.08589 21 A5 -0.01046 0.00560 0.00000 0.09719 22 A6 0.01046 -0.00560 0.00197 0.10078 23 A7 -0.10762 -0.01030 0.00000 0.14542 24 A8 0.04317 0.01222 0.00000 0.14580 25 A9 0.02021 -0.01025 0.00000 0.15844 26 A10 -0.04387 -0.01062 -0.00161 0.16703 27 A11 -0.01121 0.01426 0.00000 0.19006 28 A12 0.01777 0.00133 0.00841 0.32793 29 A13 -0.10762 0.01030 0.00018 0.36030 30 A14 -0.01121 -0.01426 0.00000 0.36030 31 A15 -0.04387 0.01062 0.00000 0.36030 32 A16 0.02021 0.01025 0.00000 0.36030 33 A17 0.04317 -0.01222 0.00000 0.36062 34 A18 0.01777 -0.00133 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01046 0.00560 0.00069 0.36071 37 A21 -0.01046 -0.00560 0.00000 0.36368 38 A22 -0.02021 -0.01025 0.00000 0.39235 39 A23 -0.04317 0.01222 -0.00915 0.40220 40 A24 -0.01777 0.00133 0.00000 0.41306 41 A25 0.10762 0.01030 0.00000 0.43190 42 A26 0.04387 0.01062 -0.01098 0.51804 43 A27 0.01121 -0.01426 0.000001000.00000 44 A28 0.10762 -0.01030 0.000001000.00000 45 A29 0.01121 0.01426 0.000001000.00000 46 A30 0.04387 -0.01062 0.000001000.00000 47 D1 0.16818 -0.08312 0.000001000.00000 48 D2 0.16562 -0.08174 0.000001000.00000 49 D3 -0.01248 -0.09055 0.000001000.00000 50 D4 -0.01505 -0.08918 0.000001000.00000 51 D5 0.05792 -0.09802 0.000001000.00000 52 D6 0.16818 -0.08312 0.000001000.00000 53 D7 -0.01248 -0.09055 0.000001000.00000 54 D8 0.05535 -0.09665 0.000001000.00000 55 D9 0.16562 -0.08174 0.000001000.00000 56 D10 -0.01505 -0.08918 0.000001000.00000 57 D11 0.00000 0.20186 0.000001000.00000 58 D12 -0.00112 0.21027 0.000001000.00000 59 D13 0.00919 0.20726 0.000001000.00000 60 D14 -0.00919 0.20726 0.000001000.00000 61 D15 -0.01030 0.21567 0.000001000.00000 62 D16 0.00000 0.21267 0.000001000.00000 63 D17 0.00112 0.21027 0.000001000.00000 64 D18 0.00000 0.21868 0.000001000.00000 65 D19 0.01030 0.21567 0.000001000.00000 66 D20 -0.05792 -0.09802 0.000001000.00000 67 D21 -0.05535 -0.09665 0.000001000.00000 68 D22 0.01248 -0.09055 0.000001000.00000 69 D23 0.01505 -0.08918 0.000001000.00000 70 D24 -0.16818 -0.08312 0.000001000.00000 71 D25 -0.16562 -0.08174 0.000001000.00000 72 D26 0.01248 -0.09055 0.000001000.00000 73 D27 -0.16818 -0.08312 0.000001000.00000 74 D28 0.01505 -0.08918 0.000001000.00000 75 D29 -0.16562 -0.08174 0.000001000.00000 76 D30 0.05792 -0.09802 0.000001000.00000 77 D31 0.05535 -0.09665 0.000001000.00000 78 D32 0.00000 0.20186 0.000001000.00000 79 D33 -0.00112 0.21027 0.000001000.00000 80 D34 0.00919 0.20726 0.000001000.00000 81 D35 -0.00919 0.20726 0.000001000.00000 82 D36 -0.01030 0.21567 0.000001000.00000 83 D37 0.00000 0.21267 0.000001000.00000 84 D38 0.00112 0.21027 0.000001000.00000 85 D39 0.00000 0.21868 0.000001000.00000 86 D40 0.01030 0.21567 0.000001000.00000 87 D41 -0.05792 -0.09802 0.000001000.00000 88 D42 -0.05535 -0.09665 0.000001000.00000 RFO step: Lambda0=6.103320000D-03 Lambda=-1.77013306D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02165809 RMS(Int)= 0.00039109 Iteration 2 RMS(Cart)= 0.00041681 RMS(Int)= 0.00017670 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017670 ClnCor: largest displacement from symmetrization is 6.34D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61384 -0.00020 0.00000 0.00538 0.00576 2.61960 R2 2.02819 0.00042 0.00000 0.00159 0.00159 2.02978 R3 2.02975 0.00006 0.00000 0.00044 -0.00225 2.02750 R4 2.61384 -0.00020 0.00000 0.00544 0.00576 2.61960 R5 2.03792 -0.00213 0.00000 -0.00045 -0.00045 2.03747 R6 3.96332 0.00747 0.00000 -0.02397 -0.02436 3.93896 R7 2.02819 0.00042 0.00000 0.00159 0.00159 2.02978 R8 2.02975 0.00006 0.00000 0.00044 -0.00225 2.02750 R9 2.61384 -0.00020 0.00000 0.00538 0.00576 2.61960 R10 2.02975 0.00006 0.00000 0.00044 -0.00225 2.02750 R11 2.02819 0.00042 0.00000 0.00159 0.00159 2.02978 R12 2.61384 -0.00020 0.00000 0.00544 0.00576 2.61960 R13 2.03792 -0.00213 0.00000 -0.00045 -0.00045 2.03747 R14 2.02975 0.00006 0.00000 0.00044 -0.00225 2.02750 R15 2.02819 0.00042 0.00000 0.00159 0.00159 2.02978 R16 3.96332 0.00747 0.00000 -0.02397 -0.02436 3.93896 A1 2.09831 -0.00057 0.00000 -0.00772 -0.00797 2.09034 A2 2.06958 -0.00027 0.00000 -0.00596 -0.00476 2.06482 A3 2.00609 -0.00014 0.00000 -0.00938 -0.01226 1.99384 A4 2.08407 0.00521 0.00000 0.00990 0.00872 2.09280 A5 2.05833 -0.00256 0.00000 -0.00259 -0.00199 2.05635 A6 2.05833 -0.00256 0.00000 -0.00250 -0.00199 2.05635 A7 1.79445 0.00009 0.00000 0.01398 0.01370 1.80815 A8 2.09831 -0.00057 0.00000 -0.00791 -0.00797 2.09034 A9 2.06958 -0.00027 0.00000 -0.00580 -0.00476 2.06482 A10 1.74037 0.00213 0.00000 0.01569 0.01620 1.75657 A11 1.60960 -0.00021 0.00000 0.01744 0.01848 1.62808 A12 2.00609 -0.00014 0.00000 -0.00940 -0.01226 1.99384 A13 1.79445 0.00009 0.00000 0.01382 0.01370 1.80815 A14 1.60960 -0.00021 0.00000 0.01766 0.01848 1.62808 A15 1.74037 0.00213 0.00000 0.01552 0.01620 1.75657 A16 2.06958 -0.00027 0.00000 -0.00596 -0.00476 2.06482 A17 2.09831 -0.00057 0.00000 -0.00772 -0.00797 2.09034 A18 2.00609 -0.00014 0.00000 -0.00938 -0.01226 1.99384 A19 2.08407 0.00521 0.00000 0.00990 0.00872 2.09280 A20 2.05833 -0.00256 0.00000 -0.00259 -0.00199 2.05635 A21 2.05833 -0.00256 0.00000 -0.00250 -0.00199 2.05635 A22 2.06958 -0.00027 0.00000 -0.00580 -0.00476 2.06482 A23 2.09831 -0.00057 0.00000 -0.00791 -0.00797 2.09034 A24 2.00609 -0.00014 0.00000 -0.00940 -0.01226 1.99384 A25 1.79445 0.00009 0.00000 0.01382 0.01370 1.80815 A26 1.74037 0.00213 0.00000 0.01552 0.01620 1.75657 A27 1.60960 -0.00021 0.00000 0.01766 0.01848 1.62808 A28 1.79445 0.00009 0.00000 0.01398 0.01370 1.80815 A29 1.60960 -0.00021 0.00000 0.01744 0.01848 1.62808 A30 1.74037 0.00213 0.00000 0.01569 0.01620 1.75657 D1 3.08100 -0.00025 0.00000 -0.00574 -0.00554 3.07546 D2 0.37284 0.00020 0.00000 -0.01701 -0.01702 0.35582 D3 -0.56991 -0.00241 0.00000 -0.05835 -0.06007 -0.62998 D4 3.00511 -0.00196 0.00000 -0.06961 -0.07155 2.93356 D5 -1.17090 0.00270 0.00000 0.03273 0.03161 -1.13930 D6 -3.08100 0.00025 0.00000 0.00704 0.00554 -3.07546 D7 0.56991 0.00241 0.00000 0.05977 0.06007 0.62998 D8 1.53725 0.00225 0.00000 0.04397 0.04309 1.58034 D9 -0.37284 -0.00020 0.00000 0.01829 0.01702 -0.35582 D10 -3.00511 0.00196 0.00000 0.07101 0.07155 -2.93356 D11 0.00000 0.00000 0.00000 -0.00158 0.00000 0.00000 D12 2.09414 -0.00032 0.00000 -0.00032 0.00317 2.09731 D13 -2.16845 -0.00024 0.00000 -0.00427 -0.00304 -2.17149 D14 2.16845 0.00024 0.00000 0.00102 0.00304 2.17149 D15 -2.02060 -0.00008 0.00000 0.00228 0.00621 -2.01439 D16 0.00000 0.00000 0.00000 -0.00167 0.00000 0.00000 D17 -2.09414 0.00032 0.00000 -0.00298 -0.00317 -2.09731 D18 0.00000 0.00000 0.00000 -0.00171 0.00000 0.00000 D19 2.02060 0.00008 0.00000 -0.00566 -0.00621 2.01439 D20 1.17090 -0.00270 0.00000 -0.03119 -0.03161 1.13930 D21 -1.53725 -0.00225 0.00000 -0.04246 -0.04309 -1.58034 D22 -0.56991 -0.00241 0.00000 -0.05835 -0.06007 -0.62998 D23 3.00511 -0.00196 0.00000 -0.06961 -0.07155 2.93356 D24 3.08100 -0.00025 0.00000 -0.00574 -0.00554 3.07546 D25 0.37284 0.00020 0.00000 -0.01701 -0.01702 0.35582 D26 0.56991 0.00241 0.00000 0.05977 0.06007 0.62998 D27 -3.08100 0.00025 0.00000 0.00704 0.00554 -3.07546 D28 -3.00511 0.00196 0.00000 0.07101 0.07155 -2.93356 D29 -0.37284 -0.00020 0.00000 0.01829 0.01702 -0.35582 D30 1.17090 -0.00270 0.00000 -0.03119 -0.03161 1.13930 D31 -1.53725 -0.00225 0.00000 -0.04246 -0.04309 -1.58034 D32 0.00000 0.00000 0.00000 -0.00158 0.00000 0.00000 D33 -2.09414 0.00032 0.00000 -0.00298 -0.00317 -2.09731 D34 2.16845 0.00024 0.00000 0.00102 0.00304 2.17149 D35 -2.16845 -0.00024 0.00000 -0.00427 -0.00304 -2.17149 D36 2.02060 0.00008 0.00000 -0.00566 -0.00621 2.01439 D37 0.00000 0.00000 0.00000 -0.00167 0.00000 0.00000 D38 2.09414 -0.00032 0.00000 -0.00032 0.00317 2.09731 D39 0.00000 0.00000 0.00000 -0.00171 0.00000 0.00000 D40 -2.02060 -0.00008 0.00000 0.00228 0.00621 -2.01439 D41 -1.17090 0.00270 0.00000 0.03273 0.03161 -1.13930 D42 1.53725 0.00225 0.00000 0.04397 0.04309 1.58034 Item Value Threshold Converged? Maximum Force 0.007468 0.000450 NO RMS Force 0.001880 0.000300 NO Maximum Displacement 0.114680 0.001800 NO RMS Displacement 0.021818 0.001200 NO Predicted change in Energy=-9.200206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995077 0.397544 2.391206 2 6 0 -1.673053 0.814500 2.384888 3 6 0 -0.832144 0.430596 1.351869 4 6 0 -0.692865 -1.637044 1.575963 5 6 0 -1.490216 -1.899786 2.679068 6 6 0 -2.855798 -1.670096 2.615301 7 1 0 -3.628336 0.645017 3.222746 8 1 0 -1.223191 1.075358 3.329377 9 1 0 -1.023360 -1.891199 3.650899 10 1 0 -3.362039 -1.866413 1.689930 11 1 0 -3.462544 -1.816226 3.489501 12 1 0 -3.509526 0.323087 1.452627 13 1 0 0.206309 0.703614 1.380114 14 1 0 -1.241683 0.357742 0.362878 15 1 0 -1.094196 -1.831757 0.600180 16 1 0 0.372100 -1.757628 1.646869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386232 0.000000 3 C 2.399915 1.386232 0.000000 4 C 3.178733 2.761376 2.084407 0.000000 5 C 2.761376 2.736296 2.761376 1.386232 0.000000 6 C 2.084407 2.761376 3.178733 2.399915 1.386232 7 H 1.074114 2.133979 3.371180 4.066532 3.367962 8 H 2.116407 1.078185 2.116407 3.273047 3.057072 9 H 3.273047 3.057072 3.273047 2.116407 1.078185 10 H 2.398322 3.243907 3.433789 2.681434 2.117364 11 H 2.515065 3.367962 4.066532 3.371180 2.133979 12 H 1.072908 2.117364 2.681434 3.433789 3.243907 13 H 3.371180 2.133979 1.074114 2.515065 3.367962 14 H 2.681434 2.117364 1.072908 2.398322 3.243907 15 H 3.433789 3.243907 2.398322 1.072908 2.117364 16 H 4.066532 3.367962 2.515065 1.074114 2.133979 6 7 8 9 10 6 C 0.000000 7 H 2.515065 0.000000 8 H 3.273047 2.445667 0.000000 9 H 2.116407 3.660820 2.990614 0.000000 10 H 1.072908 2.954271 3.989546 3.052119 0.000000 11 H 1.074114 2.481202 3.660820 2.445667 1.803074 12 H 2.398322 1.803074 3.052119 3.989546 2.207254 13 H 4.066532 4.254789 2.445667 3.660820 4.408416 14 H 3.433789 3.735972 3.052119 3.989546 3.347214 15 H 2.681434 4.408416 3.989546 3.052119 2.516321 16 H 3.371180 4.925402 3.660820 2.445667 3.735972 11 12 13 14 15 11 H 0.000000 12 H 2.954271 0.000000 13 H 4.925402 3.735972 0.000000 14 H 4.408416 2.516321 1.803074 0.000000 15 H 3.735972 3.347214 2.954271 2.207254 0.000000 16 H 4.254789 4.408416 2.481202 2.954271 1.803074 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 1.199958 1.042203 0.183887 2 6 0 0.000000 1.368148 -0.428895 3 6 0 -1.199958 1.042203 0.183887 4 6 0 -1.199958 -1.042203 0.183887 5 6 0 0.000000 -1.368148 -0.428895 6 6 0 1.199958 -1.042203 0.183887 7 1 0 2.127394 1.240601 -0.320315 8 1 0 0.000000 1.495307 -1.499555 9 1 0 0.000000 -1.495307 -1.499555 10 1 0 1.258160 -1.103627 1.253453 11 1 0 2.127394 -1.240601 -0.320315 12 1 0 1.258160 1.103627 1.253453 13 1 0 -2.127394 1.240601 -0.320315 14 1 0 -1.258160 1.103627 1.253453 15 1 0 -1.258160 -1.103627 1.253453 16 1 0 -2.127394 -1.240601 -0.320315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5508003 3.8877166 2.4482587 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 230.3723904395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (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) = -231.601798802 A.U. after 10 cycles Convg = 0.2092D-08 -V/T = 2.0015 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 0.002094245 0.005025703 0.003025615 2 6 -0.002039125 -0.000582374 -0.004262081 3 6 0.000929192 0.005007900 0.003585448 4 6 0.001533246 -0.003959495 0.004557352 5 6 -0.002036882 -0.000615664 -0.004258473 6 6 0.002698298 -0.003941692 0.003997518 7 1 0.000398496 0.000525682 0.000392701 8 1 -0.000882185 0.000965607 -0.001805181 9 1 -0.000720367 -0.001436636 -0.001544821 10 1 -0.000597287 0.000172019 -0.001424367 11 1 0.000458981 -0.000372250 0.000490021 12 1 -0.000548685 -0.000549489 -0.001346168 13 1 0.000044632 0.000520275 0.000562741 14 1 -0.000694537 -0.000551718 -0.001276083 15 1 -0.000743139 0.000169791 -0.001354282 16 1 0.000105118 -0.000377658 0.000660060 ------------------------------------------------------------------- Cartesian Forces: Max 0.005025703 RMS 0.002152873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005222805 RMS 0.001341713 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00609 0.01419 0.01769 0.02107 0.02899 Eigenvalues --- 0.04118 0.04294 0.05389 0.05521 0.05997 Eigenvalues --- 0.06165 0.06519 0.06722 0.06941 0.07198 Eigenvalues --- 0.07935 0.08192 0.08236 0.08412 0.08587 Eigenvalues --- 0.09881 0.10217 0.14630 0.14669 0.16032 Eigenvalues --- 0.16699 0.19147 0.32361 0.36030 0.36030 Eigenvalues --- 0.36030 0.36052 0.36062 0.36062 0.36062 Eigenvalues --- 0.36069 0.36368 0.39238 0.39878 0.41369 Eigenvalues --- 0.43147 0.510561000.000001000.000001000.00000 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: D18 D39 D19 D36 D15 1 0.21833 0.21833 0.21522 0.21522 0.21522 D40 D16 D37 D12 D38 1 0.21522 0.21211 0.21211 0.21038 0.21038 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06472 0.00326 0.00000 0.00609 2 R2 0.00416 0.00000 0.00000 0.01419 3 R3 0.00346 0.00000 -0.00159 0.01769 4 R4 -0.06472 -0.00326 0.00000 0.02107 5 R5 0.00000 0.00000 -0.00022 0.02899 6 R6 0.57851 0.00000 0.00000 0.04118 7 R7 -0.00416 0.00000 0.00000 0.04294 8 R8 -0.00346 0.00000 0.00000 0.05389 9 R9 -0.06472 0.00326 0.00000 0.05521 10 R10 -0.00346 0.00000 0.00031 0.05997 11 R11 -0.00416 0.00000 0.00000 0.06165 12 R12 0.06472 -0.00326 0.00000 0.06519 13 R13 0.00000 0.00000 0.00000 0.06722 14 R14 0.00346 0.00000 0.00000 0.06941 15 R15 0.00416 0.00000 0.00050 0.07198 16 R16 -0.57851 0.00000 0.00000 0.07935 17 A1 -0.04653 -0.01189 0.00000 0.08192 18 A2 -0.02344 0.00982 0.00000 0.08236 19 A3 -0.02012 -0.00135 0.00014 0.08412 20 A4 0.00000 0.00000 0.00000 0.08587 21 A5 -0.01003 0.00543 0.00000 0.09881 22 A6 0.01003 -0.00543 0.00016 0.10217 23 A7 -0.10763 -0.00987 0.00000 0.14630 24 A8 0.04653 0.01189 0.00000 0.14669 25 A9 0.02344 -0.00982 0.00000 0.16032 26 A10 -0.04526 -0.01035 -0.00227 0.16699 27 A11 -0.01077 0.01404 0.00000 0.19147 28 A12 0.02012 0.00135 0.00485 0.32361 29 A13 -0.10763 0.00987 0.00000 0.36030 30 A14 -0.01077 -0.01404 0.00000 0.36030 31 A15 -0.04526 0.01035 0.00000 0.36030 32 A16 0.02344 0.00982 0.00300 0.36052 33 A17 0.04653 -0.01189 0.00000 0.36062 34 A18 0.02012 -0.00135 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01003 0.00543 0.00017 0.36069 37 A21 -0.01003 -0.00543 0.00000 0.36368 38 A22 -0.02344 -0.00982 0.00000 0.39238 39 A23 -0.04653 0.01189 -0.00410 0.39878 40 A24 -0.02012 0.00135 0.00000 0.41369 41 A25 0.10763 0.00987 0.00000 0.43147 42 A26 0.04526 0.01035 -0.01005 0.51056 43 A27 0.01077 -0.01404 0.000001000.00000 44 A28 0.10763 -0.00987 0.000001000.00000 45 A29 0.01077 0.01404 0.000001000.00000 46 A30 0.04526 -0.01035 0.000001000.00000 47 D1 0.16663 -0.08377 0.000001000.00000 48 D2 0.16426 -0.08249 0.000001000.00000 49 D3 -0.01231 -0.09064 0.000001000.00000 50 D4 -0.01468 -0.08935 0.000001000.00000 51 D5 0.05655 -0.09796 0.000001000.00000 52 D6 0.16663 -0.08377 0.000001000.00000 53 D7 -0.01231 -0.09064 0.000001000.00000 54 D8 0.05417 -0.09667 0.000001000.00000 55 D9 0.16426 -0.08249 0.000001000.00000 56 D10 -0.01468 -0.08935 0.000001000.00000 57 D11 0.00000 0.20242 0.000001000.00000 58 D12 -0.00105 0.21038 0.000001000.00000 59 D13 0.01021 0.20727 0.000001000.00000 60 D14 -0.01021 0.20727 0.000001000.00000 61 D15 -0.01125 0.21522 0.000001000.00000 62 D16 0.00000 0.21211 0.000001000.00000 63 D17 0.00105 0.21038 0.000001000.00000 64 D18 0.00000 0.21833 0.000001000.00000 65 D19 0.01125 0.21522 0.000001000.00000 66 D20 -0.05655 -0.09796 0.000001000.00000 67 D21 -0.05417 -0.09667 0.000001000.00000 68 D22 0.01231 -0.09064 0.000001000.00000 69 D23 0.01468 -0.08935 0.000001000.00000 70 D24 -0.16663 -0.08377 0.000001000.00000 71 D25 -0.16426 -0.08249 0.000001000.00000 72 D26 0.01231 -0.09064 0.000001000.00000 73 D27 -0.16663 -0.08377 0.000001000.00000 74 D28 0.01468 -0.08935 0.000001000.00000 75 D29 -0.16426 -0.08249 0.000001000.00000 76 D30 0.05655 -0.09796 0.000001000.00000 77 D31 0.05417 -0.09667 0.000001000.00000 78 D32 0.00000 0.20242 0.000001000.00000 79 D33 -0.00105 0.21038 0.000001000.00000 80 D34 0.01021 0.20727 0.000001000.00000 81 D35 -0.01021 0.20727 0.000001000.00000 82 D36 -0.01125 0.21522 0.000001000.00000 83 D37 0.00000 0.21211 0.000001000.00000 84 D38 0.00105 0.21038 0.000001000.00000 85 D39 0.00000 0.21833 0.000001000.00000 86 D40 0.01125 0.21522 0.000001000.00000 87 D41 -0.05655 -0.09796 0.000001000.00000 88 D42 -0.05417 -0.09667 0.000001000.00000 RFO step: Lambda0=6.092716902D-03 Lambda=-5.13627626D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01267774 RMS(Int)= 0.00011286 Iteration 2 RMS(Cart)= 0.00012061 RMS(Int)= 0.00002826 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002826 ClnCor: largest displacement from symmetrization is 7.60D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61960 -0.00212 0.00000 -0.00202 -0.00245 2.61714 R2 2.02978 0.00019 0.00000 0.00090 0.00090 2.03068 R3 2.02750 0.00148 0.00000 0.00474 0.00795 2.03545 R4 2.61960 -0.00212 0.00000 -0.00208 -0.00245 2.61714 R5 2.03747 -0.00172 0.00000 -0.00188 -0.00188 2.03560 R6 3.93896 0.00522 0.00000 -0.00018 0.00027 3.93923 R7 2.02978 0.00019 0.00000 0.00090 0.00090 2.03068 R8 2.02750 0.00148 0.00000 0.00474 0.00795 2.03545 R9 2.61960 -0.00212 0.00000 -0.00202 -0.00245 2.61714 R10 2.02750 0.00148 0.00000 0.00474 0.00795 2.03545 R11 2.02978 0.00019 0.00000 0.00090 0.00090 2.03068 R12 2.61960 -0.00212 0.00000 -0.00208 -0.00245 2.61714 R13 2.03747 -0.00172 0.00000 -0.00188 -0.00188 2.03560 R14 2.02750 0.00148 0.00000 0.00474 0.00795 2.03545 R15 2.02978 0.00019 0.00000 0.00090 0.00090 2.03068 R16 3.93896 0.00522 0.00000 -0.00018 0.00027 3.93923 A1 2.09034 -0.00055 0.00000 -0.00575 -0.00587 2.08447 A2 2.06482 0.00018 0.00000 0.00057 -0.00131 2.06351 A3 1.99384 0.00031 0.00000 0.00035 0.00326 1.99709 A4 2.09280 0.00301 0.00000 0.00595 0.00708 2.09988 A5 2.05635 -0.00152 0.00000 -0.00144 -0.00212 2.05422 A6 2.05635 -0.00152 0.00000 -0.00154 -0.00212 2.05422 A7 1.80815 0.00020 0.00000 0.00695 0.00691 1.81506 A8 2.09034 -0.00055 0.00000 -0.00553 -0.00587 2.08447 A9 2.06482 0.00018 0.00000 0.00038 -0.00131 2.06351 A10 1.75657 0.00128 0.00000 0.00620 0.00586 1.76243 A11 1.62808 -0.00139 0.00000 -0.00444 -0.00555 1.62253 A12 1.99384 0.00031 0.00000 0.00038 0.00326 1.99709 A13 1.80815 0.00020 0.00000 0.00713 0.00691 1.81506 A14 1.62808 -0.00139 0.00000 -0.00471 -0.00555 1.62253 A15 1.75657 0.00128 0.00000 0.00639 0.00586 1.76243 A16 2.06482 0.00018 0.00000 0.00057 -0.00131 2.06351 A17 2.09034 -0.00055 0.00000 -0.00575 -0.00587 2.08447 A18 1.99384 0.00031 0.00000 0.00035 0.00326 1.99709 A19 2.09280 0.00301 0.00000 0.00595 0.00708 2.09988 A20 2.05635 -0.00152 0.00000 -0.00144 -0.00212 2.05422 A21 2.05635 -0.00152 0.00000 -0.00154 -0.00212 2.05422 A22 2.06482 0.00018 0.00000 0.00038 -0.00131 2.06351 A23 2.09034 -0.00055 0.00000 -0.00553 -0.00587 2.08447 A24 1.99384 0.00031 0.00000 0.00038 0.00326 1.99709 A25 1.80815 0.00020 0.00000 0.00713 0.00691 1.81506 A26 1.75657 0.00128 0.00000 0.00639 0.00586 1.76243 A27 1.62808 -0.00139 0.00000 -0.00471 -0.00555 1.62253 A28 1.80815 0.00020 0.00000 0.00695 0.00691 1.81506 A29 1.62808 -0.00139 0.00000 -0.00444 -0.00555 1.62253 A30 1.75657 0.00128 0.00000 0.00620 0.00586 1.76243 D1 3.07546 -0.00052 0.00000 -0.00801 -0.00858 3.06688 D2 0.35582 -0.00004 0.00000 -0.01524 -0.01542 0.34040 D3 -0.62998 -0.00052 0.00000 -0.01713 -0.01497 -0.64495 D4 2.93356 -0.00004 0.00000 -0.02436 -0.02180 2.91176 D5 -1.13930 0.00199 0.00000 0.01642 0.01792 -1.12138 D6 -3.07546 0.00052 0.00000 0.00644 0.00858 -3.06688 D7 0.62998 0.00052 0.00000 0.01542 0.01497 0.64495 D8 1.58034 0.00151 0.00000 0.02367 0.02475 1.60509 D9 -0.35582 0.00004 0.00000 0.01369 0.01542 -0.34040 D10 -2.93356 0.00004 0.00000 0.02268 0.02180 -2.91176 D11 0.00000 0.00000 0.00000 0.00190 0.00000 0.00000 D12 2.09731 -0.00020 0.00000 0.00250 -0.00170 2.09560 D13 -2.17149 -0.00001 0.00000 0.00273 0.00122 -2.17027 D14 2.17149 0.00001 0.00000 0.00117 -0.00122 2.17027 D15 -2.01439 -0.00019 0.00000 0.00176 -0.00292 -2.01731 D16 0.00000 0.00000 0.00000 0.00199 0.00000 0.00000 D17 -2.09731 0.00020 0.00000 0.00145 0.00170 -2.09560 D18 0.00000 0.00000 0.00000 0.00205 0.00000 0.00000 D19 2.01439 0.00019 0.00000 0.00228 0.00292 2.01731 D20 1.13930 -0.00199 0.00000 -0.01826 -0.01792 1.12138 D21 -1.58034 -0.00151 0.00000 -0.02549 -0.02475 -1.60509 D22 -0.62998 -0.00052 0.00000 -0.01713 -0.01497 -0.64495 D23 2.93356 -0.00004 0.00000 -0.02436 -0.02180 2.91176 D24 3.07546 -0.00052 0.00000 -0.00801 -0.00858 3.06688 D25 0.35582 -0.00004 0.00000 -0.01524 -0.01542 0.34040 D26 0.62998 0.00052 0.00000 0.01542 0.01497 0.64495 D27 -3.07546 0.00052 0.00000 0.00644 0.00858 -3.06688 D28 -2.93356 0.00004 0.00000 0.02268 0.02180 -2.91176 D29 -0.35582 0.00004 0.00000 0.01369 0.01542 -0.34040 D30 1.13930 -0.00199 0.00000 -0.01826 -0.01792 1.12138 D31 -1.58034 -0.00151 0.00000 -0.02549 -0.02475 -1.60509 D32 0.00000 0.00000 0.00000 0.00190 0.00000 0.00000 D33 -2.09731 0.00020 0.00000 0.00145 0.00170 -2.09560 D34 2.17149 0.00001 0.00000 0.00117 -0.00122 2.17027 D35 -2.17149 -0.00001 0.00000 0.00273 0.00122 -2.17027 D36 2.01439 0.00019 0.00000 0.00228 0.00292 2.01731 D37 0.00000 0.00000 0.00000 0.00199 0.00000 0.00000 D38 2.09731 -0.00020 0.00000 0.00250 -0.00170 2.09560 D39 0.00000 0.00000 0.00000 0.00205 0.00000 0.00000 D40 -2.01439 -0.00019 0.00000 0.00176 -0.00292 -2.01731 D41 -1.13930 0.00199 0.00000 0.01642 0.01792 -1.12138 D42 1.58034 0.00151 0.00000 0.02367 0.02475 1.60509 Item Value Threshold Converged? Maximum Force 0.005223 0.000450 NO RMS Force 0.001342 0.000300 NO Maximum Displacement 0.067950 0.001800 NO RMS Displacement 0.012803 0.001200 NO Predicted change in Energy=-2.458069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995092 0.397945 2.394245 2 6 0 -1.676956 0.822515 2.377021 3 6 0 -0.829772 0.431033 1.353760 4 6 0 -0.690484 -1.636750 1.577871 5 6 0 -1.492908 -1.909740 2.673148 6 6 0 -2.855804 -1.669839 2.618355 7 1 0 -3.621010 0.652664 3.229759 8 1 0 -1.230677 1.108279 3.314845 9 1 0 -1.026207 -1.927157 3.643831 10 1 0 -3.369933 -1.861083 1.691384 11 1 0 -3.454371 -1.821161 3.497877 12 1 0 -3.516664 0.317192 1.455298 13 1 0 0.207018 0.711160 1.390307 14 1 0 -1.234994 0.352059 0.358905 15 1 0 -1.088263 -1.826217 0.594991 16 1 0 0.373657 -1.762664 1.658425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384933 0.000000 3 C 2.402564 1.384933 0.000000 4 C 3.180828 2.767626 2.084552 0.000000 5 C 2.767626 2.754412 2.767626 1.384933 0.000000 6 C 2.084552 2.767626 3.180828 2.402564 1.384933 7 H 1.074588 2.129638 3.370386 4.069169 3.377062 8 H 2.113111 1.077191 2.113111 3.293034 3.096608 9 H 3.293034 3.096608 3.293034 2.113111 1.077191 10 H 2.395355 3.246224 3.438053 2.691219 2.118832 11 H 2.520590 3.377062 4.069169 3.370386 2.129638 12 H 1.077116 2.118832 2.691219 3.438053 3.246224 13 H 3.370386 2.129638 1.074588 2.520590 3.377062 14 H 2.691219 2.118832 1.077116 2.395355 3.246224 15 H 3.438053 3.246224 2.395355 1.077116 2.118832 16 H 4.069169 3.377062 2.520590 1.074588 2.129638 6 7 8 9 10 6 C 0.000000 7 H 2.520590 0.000000 8 H 3.293034 2.434855 0.000000 9 H 2.113111 3.682382 3.060051 0.000000 10 H 1.077116 2.957797 4.003643 3.051142 0.000000 11 H 1.074588 2.493886 3.682382 2.434855 1.808906 12 H 2.395355 1.808906 3.051142 4.003643 2.195940 13 H 4.069169 4.247447 2.434855 3.682382 4.416069 14 H 3.438053 3.745029 3.051142 4.003643 3.351338 15 H 2.691219 4.416069 4.003643 3.051142 2.531662 16 H 3.370386 4.925471 3.682382 2.434855 3.745029 11 12 13 14 15 11 H 0.000000 12 H 2.957797 0.000000 13 H 4.925471 3.745029 0.000000 14 H 4.416069 2.531662 1.808906 0.000000 15 H 3.745029 3.351338 2.957797 2.195940 0.000000 16 H 4.247447 4.416069 2.493886 2.957797 1.808906 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 1.201282 1.042276 0.180811 2 6 0 0.000000 1.377206 -0.421504 3 6 0 -1.201282 1.042276 0.180811 4 6 0 -1.201282 -1.042276 0.180811 5 6 0 0.000000 -1.377206 -0.421504 6 6 0 1.201282 -1.042276 0.180811 7 1 0 2.123723 1.246943 -0.331002 8 1 0 0.000000 1.530026 -1.487800 9 1 0 0.000000 -1.530026 -1.487800 10 1 0 1.265831 -1.097970 1.254547 11 1 0 2.123723 -1.246943 -0.331002 12 1 0 1.265831 1.097970 1.254547 13 1 0 -2.123723 1.246943 -0.331002 14 1 0 -1.265831 1.097970 1.254547 15 1 0 -1.265831 -1.097970 1.254547 16 1 0 -2.123723 -1.246943 -0.331002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5536012 3.8700602 2.4364916 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 230.1557389777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) = -231.602170959 A.U. after 9 cycles Convg = 0.8332D-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 -0.000554648 0.004770105 -0.000162405 2 6 -0.001054467 -0.001152442 -0.002231069 3 6 0.000101196 0.004780127 -0.000477553 4 6 0.000740824 -0.004715384 0.000551589 5 6 -0.001165768 0.000499860 -0.002410148 6 6 0.000084979 -0.004725406 0.000866737 7 1 0.000007124 0.000227667 -0.000254773 8 1 -0.000403266 0.000377752 -0.000827211 9 1 -0.000337704 -0.000595541 -0.000721724 10 1 0.000578864 0.000838171 0.001513893 11 1 0.000040901 -0.000273767 -0.000200427 12 1 0.000663055 -0.000411675 0.001649354 13 1 -0.000208981 0.000224364 -0.000150930 14 1 0.000883643 -0.000408304 0.001543356 15 1 0.000799452 0.000841542 0.001407896 16 1 -0.000175204 -0.000277069 -0.000096584 ------------------------------------------------------------------- Cartesian Forces: Max 0.004780127 RMS 0.001600464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004237887 RMS 0.000958610 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 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00606 0.01405 0.01660 0.02098 0.03704 Eigenvalues --- 0.04104 0.04277 0.05388 0.05525 0.05949 Eigenvalues --- 0.06177 0.06523 0.06759 0.06941 0.07169 Eigenvalues --- 0.07920 0.08214 0.08267 0.08522 0.08636 Eigenvalues --- 0.09939 0.10245 0.14686 0.14724 0.16120 Eigenvalues --- 0.16482 0.19245 0.30789 0.36030 0.36030 Eigenvalues --- 0.36030 0.36062 0.36062 0.36062 0.36066 Eigenvalues --- 0.36368 0.36393 0.39201 0.39279 0.41420 Eigenvalues --- 0.43126 0.490411000.000001000.000001000.00000 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: D39 D18 D36 D19 D40 1 0.21829 0.21829 0.21514 0.21514 0.21514 D15 D37 D16 D38 D12 1 0.21514 0.21199 0.21199 0.21061 0.21061 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.00319 0.00000 0.00606 2 R2 0.00416 0.00000 0.00000 0.01405 3 R3 0.00346 0.00000 -0.00214 0.01660 4 R4 -0.06458 -0.00319 0.00000 0.02098 5 R5 0.00000 0.00000 -0.00076 0.03704 6 R6 0.57912 0.00000 0.00000 0.04104 7 R7 -0.00416 0.00000 0.00000 0.04277 8 R8 -0.00346 0.00000 0.00000 0.05388 9 R9 -0.06458 0.00319 0.00000 0.05525 10 R10 -0.00346 0.00000 0.00019 0.05949 11 R11 -0.00416 0.00000 0.00000 0.06177 12 R12 0.06458 -0.00319 0.00000 0.06523 13 R13 0.00000 0.00000 0.00000 0.06759 14 R14 0.00346 0.00000 0.00000 0.06941 15 R15 0.00416 0.00000 -0.00037 0.07169 16 R16 -0.57912 0.00000 0.00000 0.07920 17 A1 -0.04753 -0.01161 0.00000 0.08214 18 A2 -0.02363 0.00968 0.00000 0.08267 19 A3 -0.02041 -0.00131 0.00045 0.08522 20 A4 0.00000 0.00000 0.00000 0.08636 21 A5 -0.00977 0.00531 0.00000 0.09939 22 A6 0.00977 -0.00531 0.00053 0.10245 23 A7 -0.10787 -0.00952 0.00000 0.14686 24 A8 0.04753 0.01161 0.00000 0.14724 25 A9 0.02363 -0.00968 0.00000 0.16120 26 A10 -0.04605 -0.01029 -0.00145 0.16482 27 A11 -0.01041 0.01396 0.00000 0.19245 28 A12 0.02041 0.00131 0.00487 0.30789 29 A13 -0.10787 0.00952 0.00000 0.36030 30 A14 -0.01041 -0.01396 0.00000 0.36030 31 A15 -0.04605 0.01029 0.00000 0.36030 32 A16 0.02363 0.00968 0.00000 0.36062 33 A17 0.04753 -0.01161 0.00000 0.36062 34 A18 0.02041 -0.00131 0.00000 0.36062 35 A19 0.00000 0.00000 0.00028 0.36066 36 A20 0.00977 0.00531 0.00000 0.36368 37 A21 -0.00977 -0.00531 -0.00321 0.36393 38 A22 -0.02363 -0.00968 -0.00423 0.39201 39 A23 -0.04753 0.01161 0.00000 0.39279 40 A24 -0.02041 0.00131 0.00000 0.41420 41 A25 0.10787 0.00952 0.00000 0.43126 42 A26 0.04605 0.01029 -0.00458 0.49041 43 A27 0.01041 -0.01396 0.000001000.00000 44 A28 0.10787 -0.00952 0.000001000.00000 45 A29 0.01041 0.01396 0.000001000.00000 46 A30 0.04605 -0.01029 0.000001000.00000 47 D1 0.16592 -0.08383 0.000001000.00000 48 D2 0.16366 -0.08260 0.000001000.00000 49 D3 -0.01251 -0.09024 0.000001000.00000 50 D4 -0.01477 -0.08902 0.000001000.00000 51 D5 0.05574 -0.09770 0.000001000.00000 52 D6 0.16592 -0.08383 0.000001000.00000 53 D7 -0.01251 -0.09024 0.000001000.00000 54 D8 0.05348 -0.09647 0.000001000.00000 55 D9 0.16366 -0.08260 0.000001000.00000 56 D10 -0.01477 -0.08902 0.000001000.00000 57 D11 0.00000 0.20293 0.000001000.00000 58 D12 -0.00051 0.21061 0.000001000.00000 59 D13 0.01109 0.20746 0.000001000.00000 60 D14 -0.01109 0.20746 0.000001000.00000 61 D15 -0.01160 0.21514 0.000001000.00000 62 D16 0.00000 0.21199 0.000001000.00000 63 D17 0.00051 0.21061 0.000001000.00000 64 D18 0.00000 0.21829 0.000001000.00000 65 D19 0.01160 0.21514 0.000001000.00000 66 D20 -0.05574 -0.09770 0.000001000.00000 67 D21 -0.05348 -0.09647 0.000001000.00000 68 D22 0.01251 -0.09024 0.000001000.00000 69 D23 0.01477 -0.08902 0.000001000.00000 70 D24 -0.16592 -0.08383 0.000001000.00000 71 D25 -0.16366 -0.08260 0.000001000.00000 72 D26 0.01251 -0.09024 0.000001000.00000 73 D27 -0.16592 -0.08383 0.000001000.00000 74 D28 0.01477 -0.08902 0.000001000.00000 75 D29 -0.16366 -0.08260 0.000001000.00000 76 D30 0.05574 -0.09770 0.000001000.00000 77 D31 0.05348 -0.09647 0.000001000.00000 78 D32 0.00000 0.20293 0.000001000.00000 79 D33 -0.00051 0.21061 0.000001000.00000 80 D34 0.01109 0.20746 0.000001000.00000 81 D35 -0.01109 0.20746 0.000001000.00000 82 D36 -0.01160 0.21514 0.000001000.00000 83 D37 0.00000 0.21199 0.000001000.00000 84 D38 0.00051 0.21061 0.000001000.00000 85 D39 0.00000 0.21829 0.000001000.00000 86 D40 0.01160 0.21514 0.000001000.00000 87 D41 -0.05574 -0.09770 0.000001000.00000 88 D42 -0.05348 -0.09647 0.000001000.00000 RFO step: Lambda0=6.063484534D-03 Lambda=-4.97523729D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01583624 RMS(Int)= 0.00018485 Iteration 2 RMS(Cart)= 0.00017494 RMS(Int)= 0.00004056 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004056 ClnCor: largest displacement from symmetrization is 9.09D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61714 -0.00048 0.00000 0.00031 0.00082 2.61796 R2 2.03068 -0.00015 0.00000 -0.00058 -0.00058 2.03009 R3 2.03545 -0.00173 0.00000 -0.00544 -0.00928 2.02617 R4 2.61714 -0.00048 0.00000 0.00038 0.00082 2.61796 R5 2.03560 -0.00079 0.00000 0.00030 0.00030 2.03589 R6 3.93923 0.00424 0.00000 0.02278 0.02226 3.96149 R7 2.03068 -0.00015 0.00000 -0.00058 -0.00058 2.03009 R8 2.03545 -0.00173 0.00000 -0.00544 -0.00928 2.02617 R9 2.61714 -0.00048 0.00000 0.00031 0.00082 2.61796 R10 2.03545 -0.00173 0.00000 -0.00544 -0.00928 2.02617 R11 2.03068 -0.00015 0.00000 -0.00058 -0.00058 2.03009 R12 2.61714 -0.00048 0.00000 0.00038 0.00082 2.61796 R13 2.03560 -0.00079 0.00000 0.00030 0.00030 2.03589 R14 2.03545 -0.00173 0.00000 -0.00544 -0.00928 2.02617 R15 2.03068 -0.00015 0.00000 -0.00058 -0.00058 2.03009 R16 3.93923 0.00424 0.00000 0.02278 0.02226 3.96149 A1 2.08447 -0.00009 0.00000 -0.00148 -0.00137 2.08310 A2 2.06351 0.00029 0.00000 0.00367 0.00595 2.06946 A3 1.99709 -0.00008 0.00000 -0.00144 -0.00493 1.99216 A4 2.09988 0.00245 0.00000 0.01325 0.01167 2.11155 A5 2.05422 -0.00119 0.00000 -0.00112 -0.00045 2.05377 A6 2.05422 -0.00119 0.00000 -0.00100 -0.00045 2.05377 A7 1.81506 -0.00019 0.00000 0.00091 0.00084 1.81590 A8 2.08447 -0.00009 0.00000 -0.00174 -0.00137 2.08310 A9 2.06351 0.00029 0.00000 0.00389 0.00595 2.06946 A10 1.76243 0.00079 0.00000 0.00395 0.00445 1.76687 A11 1.62253 -0.00084 0.00000 -0.00628 -0.00495 1.61758 A12 1.99709 -0.00008 0.00000 -0.00147 -0.00493 1.99216 A13 1.81506 -0.00019 0.00000 0.00070 0.00084 1.81590 A14 1.62253 -0.00084 0.00000 -0.00597 -0.00495 1.61758 A15 1.76243 0.00079 0.00000 0.00372 0.00445 1.76687 A16 2.06351 0.00029 0.00000 0.00367 0.00595 2.06946 A17 2.08447 -0.00009 0.00000 -0.00148 -0.00137 2.08310 A18 1.99709 -0.00008 0.00000 -0.00144 -0.00493 1.99216 A19 2.09988 0.00245 0.00000 0.01325 0.01167 2.11155 A20 2.05422 -0.00119 0.00000 -0.00112 -0.00045 2.05377 A21 2.05422 -0.00119 0.00000 -0.00100 -0.00045 2.05377 A22 2.06351 0.00029 0.00000 0.00389 0.00595 2.06946 A23 2.08447 -0.00009 0.00000 -0.00174 -0.00137 2.08310 A24 1.99709 -0.00008 0.00000 -0.00147 -0.00493 1.99216 A25 1.81506 -0.00019 0.00000 0.00070 0.00084 1.81590 A26 1.76243 0.00079 0.00000 0.00372 0.00445 1.76687 A27 1.62253 -0.00084 0.00000 -0.00597 -0.00495 1.61758 A28 1.81506 -0.00019 0.00000 0.00091 0.00084 1.81590 A29 1.62253 -0.00084 0.00000 -0.00628 -0.00495 1.61758 A30 1.76243 0.00079 0.00000 0.00395 0.00445 1.76687 D1 3.06688 -0.00018 0.00000 -0.00355 -0.00289 3.06399 D2 0.34040 -0.00006 0.00000 -0.03251 -0.03235 0.30805 D3 -0.64495 0.00003 0.00000 -0.00259 -0.00511 -0.65006 D4 2.91176 0.00015 0.00000 -0.03155 -0.03457 2.87719 D5 -1.12138 0.00098 0.00000 0.01015 0.00836 -1.11302 D6 -3.06688 0.00018 0.00000 0.00543 0.00289 -3.06399 D7 0.64495 -0.00003 0.00000 0.00461 0.00511 0.65006 D8 1.60509 0.00086 0.00000 0.03909 0.03782 1.64291 D9 -0.34040 0.00006 0.00000 0.03436 0.03235 -0.30805 D10 -2.91176 -0.00015 0.00000 0.03355 0.03457 -2.87719 D11 0.00000 0.00000 0.00000 -0.00228 0.00000 0.00000 D12 2.09560 0.00000 0.00000 -0.00018 0.00485 2.10045 D13 -2.17027 -0.00017 0.00000 -0.00254 -0.00077 -2.17104 D14 2.17027 0.00017 0.00000 -0.00212 0.00077 2.17104 D15 -2.01731 0.00017 0.00000 -0.00002 0.00561 -2.01169 D16 0.00000 0.00000 0.00000 -0.00238 0.00000 0.00000 D17 -2.09560 0.00000 0.00000 -0.00455 -0.00485 -2.10045 D18 0.00000 0.00000 0.00000 -0.00245 0.00000 0.00000 D19 2.01731 -0.00017 0.00000 -0.00481 -0.00561 2.01169 D20 1.12138 -0.00098 0.00000 -0.00796 -0.00836 1.11302 D21 -1.60509 -0.00086 0.00000 -0.03692 -0.03782 -1.64291 D22 -0.64495 0.00003 0.00000 -0.00259 -0.00511 -0.65006 D23 2.91176 0.00015 0.00000 -0.03155 -0.03457 2.87719 D24 3.06688 -0.00018 0.00000 -0.00355 -0.00289 3.06399 D25 0.34040 -0.00006 0.00000 -0.03251 -0.03235 0.30805 D26 0.64495 -0.00003 0.00000 0.00461 0.00511 0.65006 D27 -3.06688 0.00018 0.00000 0.00543 0.00289 -3.06399 D28 -2.91176 -0.00015 0.00000 0.03355 0.03457 -2.87719 D29 -0.34040 0.00006 0.00000 0.03436 0.03235 -0.30805 D30 1.12138 -0.00098 0.00000 -0.00796 -0.00836 1.11302 D31 -1.60509 -0.00086 0.00000 -0.03692 -0.03782 -1.64291 D32 0.00000 0.00000 0.00000 -0.00228 0.00000 0.00000 D33 -2.09560 0.00000 0.00000 -0.00455 -0.00485 -2.10045 D34 2.17027 0.00017 0.00000 -0.00212 0.00077 2.17104 D35 -2.17027 -0.00017 0.00000 -0.00254 -0.00077 -2.17104 D36 2.01731 -0.00017 0.00000 -0.00481 -0.00561 2.01169 D37 0.00000 0.00000 0.00000 -0.00238 0.00000 0.00000 D38 2.09560 0.00000 0.00000 -0.00018 0.00485 2.10045 D39 0.00000 0.00000 0.00000 -0.00245 0.00000 0.00000 D40 -2.01731 0.00017 0.00000 -0.00002 0.00561 -2.01169 D41 -1.12138 0.00098 0.00000 0.01015 0.00836 -1.11302 D42 1.60509 0.00086 0.00000 0.03909 0.03782 1.64291 Item Value Threshold Converged? Maximum Force 0.004238 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.082933 0.001800 NO RMS Displacement 0.015949 0.001200 NO Predicted change in Energy=-2.338718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999609 0.403674 2.395131 2 6 0 -1.681250 0.828463 2.368273 3 6 0 -0.826401 0.436883 1.350856 4 6 0 -0.686326 -1.642585 1.576233 5 6 0 -1.496250 -1.917933 2.665933 6 6 0 -2.859534 -1.675794 2.620508 7 1 0 -3.619686 0.663703 3.232964 8 1 0 -1.239683 1.148538 3.297384 9 1 0 -1.029544 -1.971043 3.635490 10 1 0 -3.382957 -1.861012 1.703261 11 1 0 -3.451641 -1.830988 3.503344 12 1 0 -3.529732 0.317930 1.467103 13 1 0 0.208419 0.722201 1.393475 14 1 0 -1.217635 0.353261 0.356089 15 1 0 -1.070859 -1.825681 0.592247 16 1 0 0.376464 -1.772490 1.663854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385366 0.000000 3 C 2.411316 1.385366 0.000000 4 C 3.195161 2.779079 2.096331 0.000000 5 C 2.779079 2.768667 2.779079 1.385366 0.000000 6 C 2.096331 2.779079 3.195161 2.411316 1.385366 7 H 1.074279 2.128937 3.375829 4.082686 3.390479 8 H 2.113344 1.077347 2.113344 3.325497 3.141305 9 H 3.325497 3.141305 3.325497 2.113344 1.077347 10 H 2.398842 3.251357 3.455501 2.708443 2.118877 11 H 2.534992 3.390479 4.082686 3.375829 2.128937 12 H 1.072203 2.118877 2.708443 3.455501 3.251357 13 H 3.375829 2.128937 1.074279 2.534992 3.390479 14 H 2.708443 2.118877 1.072203 2.398842 3.251357 15 H 3.455501 3.251357 2.398842 1.072203 2.118877 16 H 4.082686 3.390479 2.534992 1.074279 2.128937 6 7 8 9 10 6 C 0.000000 7 H 2.534992 0.000000 8 H 3.325497 2.429739 0.000000 9 H 2.113344 3.716551 3.144878 0.000000 10 H 1.072203 2.961456 4.023959 3.046993 0.000000 11 H 1.074279 2.514921 3.716551 2.429739 1.801642 12 H 2.398842 1.801642 3.046993 4.023959 2.196612 13 H 4.082686 4.247533 2.429739 3.716551 4.434742 14 H 3.455501 3.760669 3.046993 4.023959 3.377350 15 H 2.708443 4.434742 4.023959 3.046993 2.565423 16 H 3.375829 4.936229 3.716551 2.429739 3.760669 11 12 13 14 15 11 H 0.000000 12 H 2.961456 0.000000 13 H 4.936229 3.760669 0.000000 14 H 4.434742 2.565423 1.801642 0.000000 15 H 3.760669 3.377350 2.961456 2.196612 0.000000 16 H 4.247533 4.434742 2.514921 2.961456 1.801642 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 1.205658 1.048166 0.178918 2 6 0 0.000000 1.384333 -0.414898 3 6 0 -1.205658 1.048166 0.178918 4 6 0 -1.205658 -1.048166 0.178918 5 6 0 0.000000 -1.384333 -0.414898 6 6 0 1.205658 -1.048166 0.178918 7 1 0 2.123766 1.257460 -0.338139 8 1 0 0.000000 1.572439 -1.475697 9 1 0 0.000000 -1.572439 -1.475697 10 1 0 1.282711 -1.098306 1.247172 11 1 0 2.123766 -1.257460 -0.338139 12 1 0 1.282711 1.098306 1.247172 13 1 0 -2.123766 1.257460 -0.338139 14 1 0 -1.282711 1.098306 1.247172 15 1 0 -1.282711 -1.098306 1.247172 16 1 0 -2.123766 -1.257460 -0.338139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5377534 3.8364039 2.4118692 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 229.6214734098 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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 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) = -231.602402850 A.U. after 9 cycles Convg = 0.8781D-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 0.001845885 0.004324528 0.001897184 2 6 -0.000887187 0.000135906 -0.001841975 3 6 0.000220832 0.004299695 0.002678058 4 6 0.000750365 -0.003561426 0.003530061 5 6 -0.000834784 -0.000642035 -0.001757660 6 6 0.002375419 -0.003536594 0.002749187 7 1 0.000154949 0.000277281 0.000242814 8 1 -0.000207415 -0.001312601 -0.000473388 9 1 -0.000372765 0.001142072 -0.000739430 10 1 -0.000609877 0.000848296 -0.002069490 11 1 0.000186834 -0.000196065 0.000294117 12 1 -0.000462244 -0.001343361 -0.001831954 13 1 0.000085893 0.000276226 0.000275997 14 1 -0.001108026 -0.001353229 -0.001521642 15 1 -0.001255659 0.000838428 -0.001759178 16 1 0.000117778 -0.000197120 0.000327299 ------------------------------------------------------------------- Cartesian Forces: Max 0.004324528 RMS 0.001691562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002673729 RMS 0.000795878 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00605 0.01400 0.01690 0.02071 0.03710 Eigenvalues --- 0.04104 0.04229 0.05374 0.05512 0.05929 Eigenvalues --- 0.06192 0.06509 0.06764 0.06938 0.07150 Eigenvalues --- 0.07898 0.08217 0.08283 0.08515 0.08667 Eigenvalues --- 0.09957 0.10249 0.14866 0.14896 0.16116 Eigenvalues --- 0.16304 0.19300 0.29732 0.36030 0.36030 Eigenvalues --- 0.36030 0.36062 0.36062 0.36062 0.36064 Eigenvalues --- 0.36368 0.36516 0.38806 0.39302 0.41469 Eigenvalues --- 0.43129 0.482031000.000001000.000001000.00000 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: D18 D39 D19 D36 D15 1 0.21829 0.21829 0.21511 0.21511 0.21511 D40 D16 D37 D12 D38 1 0.21511 0.21193 0.21193 0.21074 0.21074 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06449 0.00311 0.00000 0.00605 2 R2 0.00417 0.00000 0.00000 0.01400 3 R3 0.00346 0.00000 -0.00059 0.01690 4 R4 -0.06449 -0.00311 0.00000 0.02071 5 R5 0.00000 0.00000 0.00052 0.03710 6 R6 0.57964 0.00000 0.00000 0.04104 7 R7 -0.00417 0.00000 0.00000 0.04229 8 R8 -0.00346 0.00000 0.00000 0.05374 9 R9 -0.06449 0.00311 0.00000 0.05512 10 R10 -0.00346 0.00000 -0.00002 0.05929 11 R11 -0.00417 0.00000 0.00000 0.06192 12 R12 0.06449 -0.00311 0.00000 0.06509 13 R13 0.00000 0.00000 0.00000 0.06764 14 R14 0.00346 0.00000 0.00000 0.06938 15 R15 0.00417 0.00000 0.00100 0.07150 16 R16 -0.57964 0.00000 0.00000 0.07898 17 A1 -0.04790 -0.01144 0.00000 0.08217 18 A2 -0.02346 0.00965 0.00000 0.08283 19 A3 -0.02021 -0.00126 0.00053 0.08515 20 A4 0.00000 0.00000 0.00000 0.08667 21 A5 -0.00974 0.00489 0.00000 0.09957 22 A6 0.00974 -0.00489 0.00021 0.10249 23 A7 -0.10795 -0.00923 0.00000 0.14866 24 A8 0.04790 0.01144 0.00000 0.14896 25 A9 0.02346 -0.00965 0.00000 0.16116 26 A10 -0.04658 -0.01033 0.00214 0.16304 27 A11 -0.00940 0.01400 0.00000 0.19300 28 A12 0.02021 0.00126 0.00257 0.29732 29 A13 -0.10795 0.00923 0.00000 0.36030 30 A14 -0.00940 -0.01400 0.00000 0.36030 31 A15 -0.04658 0.01033 0.00000 0.36030 32 A16 0.02346 0.00965 0.00000 0.36062 33 A17 0.04790 -0.01144 0.00000 0.36062 34 A18 0.02021 -0.00126 0.00000 0.36062 35 A19 0.00000 0.00000 -0.00028 0.36064 36 A20 0.00974 0.00489 0.00000 0.36368 37 A21 -0.00974 -0.00489 0.00391 0.36516 38 A22 -0.02346 -0.00965 -0.00080 0.38806 39 A23 -0.04790 0.01144 0.00000 0.39302 40 A24 -0.02021 0.00126 0.00000 0.41469 41 A25 0.10795 0.00923 0.00000 0.43129 42 A26 0.04658 0.01033 -0.00515 0.48203 43 A27 0.00940 -0.01400 0.000001000.00000 44 A28 0.10795 -0.00923 0.000001000.00000 45 A29 0.00940 0.01400 0.000001000.00000 46 A30 0.04658 -0.01033 0.000001000.00000 47 D1 0.16550 -0.08379 0.000001000.00000 48 D2 0.16343 -0.08274 0.000001000.00000 49 D3 -0.01311 -0.08987 0.000001000.00000 50 D4 -0.01518 -0.08883 0.000001000.00000 51 D5 0.05481 -0.09754 0.000001000.00000 52 D6 0.16550 -0.08379 0.000001000.00000 53 D7 -0.01311 -0.08987 0.000001000.00000 54 D8 0.05273 -0.09650 0.000001000.00000 55 D9 0.16343 -0.08274 0.000001000.00000 56 D10 -0.01518 -0.08883 0.000001000.00000 57 D11 0.00000 0.20319 0.000001000.00000 58 D12 -0.00001 0.21074 0.000001000.00000 59 D13 0.01175 0.20756 0.000001000.00000 60 D14 -0.01175 0.20756 0.000001000.00000 61 D15 -0.01176 0.21511 0.000001000.00000 62 D16 0.00000 0.21193 0.000001000.00000 63 D17 0.00001 0.21074 0.000001000.00000 64 D18 0.00000 0.21829 0.000001000.00000 65 D19 0.01176 0.21511 0.000001000.00000 66 D20 -0.05481 -0.09754 0.000001000.00000 67 D21 -0.05273 -0.09650 0.000001000.00000 68 D22 0.01311 -0.08987 0.000001000.00000 69 D23 0.01518 -0.08883 0.000001000.00000 70 D24 -0.16550 -0.08379 0.000001000.00000 71 D25 -0.16343 -0.08274 0.000001000.00000 72 D26 0.01311 -0.08987 0.000001000.00000 73 D27 -0.16550 -0.08379 0.000001000.00000 74 D28 0.01518 -0.08883 0.000001000.00000 75 D29 -0.16343 -0.08274 0.000001000.00000 76 D30 0.05481 -0.09754 0.000001000.00000 77 D31 0.05273 -0.09650 0.000001000.00000 78 D32 0.00000 0.20319 0.000001000.00000 79 D33 -0.00001 0.21074 0.000001000.00000 80 D34 0.01175 0.20756 0.000001000.00000 81 D35 -0.01175 0.20756 0.000001000.00000 82 D36 -0.01176 0.21511 0.000001000.00000 83 D37 0.00000 0.21193 0.000001000.00000 84 D38 0.00001 0.21074 0.000001000.00000 85 D39 0.00000 0.21829 0.000001000.00000 86 D40 0.01176 0.21511 0.000001000.00000 87 D41 -0.05481 -0.09754 0.000001000.00000 88 D42 -0.05273 -0.09650 0.000001000.00000 RFO step: Lambda0=6.045209711D-03 Lambda=-1.94721740D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00470895 RMS(Int)= 0.00001954 Iteration 2 RMS(Cart)= 0.00001781 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000656 ClnCor: largest displacement from symmetrization is 7.13D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61796 -0.00181 0.00000 -0.00349 -0.00310 2.61486 R2 2.03009 0.00017 0.00000 0.00042 0.00042 2.03051 R3 2.02617 0.00192 0.00000 0.00542 0.00240 2.02857 R4 2.61796 -0.00181 0.00000 -0.00343 -0.00310 2.61486 R5 2.03589 -0.00088 0.00000 -0.00096 -0.00096 2.03493 R6 3.96149 0.00267 0.00000 0.01525 0.01484 3.97633 R7 2.03009 0.00017 0.00000 0.00042 0.00042 2.03051 R8 2.02617 0.00192 0.00000 0.00542 0.00240 2.02857 R9 2.61796 -0.00181 0.00000 -0.00349 -0.00310 2.61486 R10 2.02617 0.00192 0.00000 0.00542 0.00240 2.02857 R11 2.03009 0.00017 0.00000 0.00042 0.00042 2.03051 R12 2.61796 -0.00181 0.00000 -0.00343 -0.00310 2.61486 R13 2.03589 -0.00088 0.00000 -0.00096 -0.00096 2.03493 R14 2.02617 0.00192 0.00000 0.00542 0.00240 2.02857 R15 2.03009 0.00017 0.00000 0.00042 0.00042 2.03051 R16 3.96149 0.00267 0.00000 0.01525 0.01484 3.97633 A1 2.08310 -0.00015 0.00000 -0.00039 -0.00032 2.08278 A2 2.06946 0.00010 0.00000 0.00115 0.00294 2.07240 A3 1.99216 0.00033 0.00000 0.00429 0.00153 1.99369 A4 2.11155 0.00076 0.00000 0.00108 -0.00005 2.11150 A5 2.05377 -0.00043 0.00000 0.00096 0.00159 2.05537 A6 2.05377 -0.00043 0.00000 0.00105 0.00159 2.05537 A7 1.81590 0.00006 0.00000 -0.00033 -0.00036 1.81554 A8 2.08310 -0.00015 0.00000 -0.00059 -0.00032 2.08278 A9 2.06946 0.00010 0.00000 0.00132 0.00294 2.07240 A10 1.76687 0.00034 0.00000 -0.00120 -0.00082 1.76605 A11 1.61758 -0.00091 0.00000 -0.00754 -0.00652 1.61106 A12 1.99216 0.00033 0.00000 0.00426 0.00153 1.99369 A13 1.81590 0.00006 0.00000 -0.00049 -0.00036 1.81554 A14 1.61758 -0.00091 0.00000 -0.00729 -0.00652 1.61106 A15 1.76687 0.00034 0.00000 -0.00138 -0.00082 1.76605 A16 2.06946 0.00010 0.00000 0.00115 0.00294 2.07240 A17 2.08310 -0.00015 0.00000 -0.00039 -0.00032 2.08278 A18 1.99216 0.00033 0.00000 0.00429 0.00153 1.99369 A19 2.11155 0.00076 0.00000 0.00108 -0.00005 2.11150 A20 2.05377 -0.00043 0.00000 0.00096 0.00159 2.05537 A21 2.05377 -0.00043 0.00000 0.00105 0.00159 2.05537 A22 2.06946 0.00010 0.00000 0.00132 0.00294 2.07240 A23 2.08310 -0.00015 0.00000 -0.00059 -0.00032 2.08278 A24 1.99216 0.00033 0.00000 0.00426 0.00153 1.99369 A25 1.81590 0.00006 0.00000 -0.00049 -0.00036 1.81554 A26 1.76687 0.00034 0.00000 -0.00138 -0.00082 1.76605 A27 1.61758 -0.00091 0.00000 -0.00729 -0.00652 1.61106 A28 1.81590 0.00006 0.00000 -0.00033 -0.00036 1.81554 A29 1.61758 -0.00091 0.00000 -0.00754 -0.00652 1.61106 A30 1.76687 0.00034 0.00000 -0.00120 -0.00082 1.76605 D1 3.06399 -0.00017 0.00000 -0.00118 -0.00066 3.06333 D2 0.30805 0.00024 0.00000 -0.01031 -0.01018 0.29787 D3 -0.65006 0.00044 0.00000 0.00968 0.00773 -0.64233 D4 2.87719 0.00085 0.00000 0.00055 -0.00180 2.87539 D5 -1.11302 0.00057 0.00000 0.00063 -0.00078 -1.11380 D6 -3.06399 0.00017 0.00000 0.00265 0.00066 -3.06333 D7 0.65006 -0.00044 0.00000 -0.00810 -0.00773 0.64233 D8 1.64291 0.00016 0.00000 0.00974 0.00875 1.65166 D9 -0.30805 -0.00024 0.00000 0.01177 0.01018 -0.29787 D10 -2.87719 -0.00085 0.00000 0.00101 0.00180 -2.87539 D11 0.00000 0.00000 0.00000 -0.00179 0.00000 0.00000 D12 2.10045 -0.00017 0.00000 -0.00299 0.00096 2.10141 D13 -2.17104 -0.00001 0.00000 -0.00054 0.00086 -2.17018 D14 2.17104 0.00001 0.00000 -0.00311 -0.00086 2.17018 D15 -2.01169 -0.00017 0.00000 -0.00431 0.00010 -2.01159 D16 0.00000 0.00000 0.00000 -0.00186 0.00000 0.00000 D17 -2.10045 0.00017 0.00000 -0.00071 -0.00096 -2.10141 D18 0.00000 0.00000 0.00000 -0.00192 0.00000 0.00000 D19 2.01169 0.00017 0.00000 0.00053 -0.00010 2.01159 D20 1.11302 -0.00057 0.00000 0.00109 0.00078 1.11380 D21 -1.64291 -0.00016 0.00000 -0.00804 -0.00875 -1.65166 D22 -0.65006 0.00044 0.00000 0.00968 0.00773 -0.64233 D23 2.87719 0.00085 0.00000 0.00055 -0.00180 2.87539 D24 3.06399 -0.00017 0.00000 -0.00118 -0.00066 3.06333 D25 0.30805 0.00024 0.00000 -0.01031 -0.01018 0.29787 D26 0.65006 -0.00044 0.00000 -0.00810 -0.00773 0.64233 D27 -3.06399 0.00017 0.00000 0.00265 0.00066 -3.06333 D28 -2.87719 -0.00085 0.00000 0.00101 0.00180 -2.87539 D29 -0.30805 -0.00024 0.00000 0.01177 0.01018 -0.29787 D30 1.11302 -0.00057 0.00000 0.00109 0.00078 1.11380 D31 -1.64291 -0.00016 0.00000 -0.00804 -0.00875 -1.65166 D32 0.00000 0.00000 0.00000 -0.00179 0.00000 0.00000 D33 -2.10045 0.00017 0.00000 -0.00071 -0.00096 -2.10141 D34 2.17104 0.00001 0.00000 -0.00311 -0.00086 2.17018 D35 -2.17104 -0.00001 0.00000 -0.00054 0.00086 -2.17018 D36 2.01169 0.00017 0.00000 0.00053 -0.00010 2.01159 D37 0.00000 0.00000 0.00000 -0.00186 0.00000 0.00000 D38 2.10045 -0.00017 0.00000 -0.00299 0.00096 2.10141 D39 0.00000 0.00000 0.00000 -0.00192 0.00000 0.00000 D40 -2.01169 -0.00017 0.00000 -0.00431 0.00010 -2.01159 D41 -1.11302 0.00057 0.00000 0.00063 -0.00078 -1.11380 D42 1.64291 0.00016 0.00000 0.00974 0.00875 1.65166 Item Value Threshold Converged? Maximum Force 0.002674 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.021467 0.001800 NO RMS Displacement 0.004242 0.001200 NO Predicted change in Energy=-8.544978D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998530 0.407602 2.394170 2 6 0 -1.681583 0.831446 2.367676 3 6 0 -0.827923 0.440771 1.351145 4 6 0 -0.687323 -1.646488 1.577366 5 6 0 -1.496176 -1.920992 2.665990 6 6 0 -2.857930 -1.679658 2.620391 7 1 0 -3.618215 0.666913 3.232798 8 1 0 -1.241408 1.159322 3.294136 9 1 0 -1.029778 -1.982403 3.634642 10 1 0 -3.383291 -1.858206 1.701446 11 1 0 -3.449756 -1.833935 3.503845 12 1 0 -3.529665 0.314782 1.465934 13 1 0 0.207291 0.725371 1.394557 14 1 0 -1.218512 0.350100 0.355373 15 1 0 -1.072137 -1.822889 0.590886 16 1 0 0.375750 -1.775477 1.665604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383725 0.000000 3 C 2.408430 1.383725 0.000000 4 C 3.198145 2.784475 2.104186 0.000000 5 C 2.784475 2.774758 2.784475 1.383725 0.000000 6 C 2.104186 2.784475 3.198145 2.408430 1.383725 7 H 1.074499 2.127452 3.373053 4.084410 3.394344 8 H 2.112462 1.076840 2.112462 3.335697 3.154014 9 H 3.335697 3.154014 3.335697 2.112462 1.076840 10 H 2.400373 3.251754 3.455128 2.707113 2.120257 11 H 2.541548 3.394344 4.084410 3.373053 2.127452 12 H 1.073472 2.120257 2.707113 3.455128 3.251754 13 H 3.373053 2.127452 1.074499 2.541548 3.394344 14 H 2.707113 2.120257 1.073472 2.400373 3.251754 15 H 3.455128 3.251754 2.400373 1.073472 2.120257 16 H 4.084410 3.394344 2.541548 1.074499 2.127452 6 7 8 9 10 6 C 0.000000 7 H 2.541548 0.000000 8 H 3.335697 2.428053 0.000000 9 H 2.112462 3.725635 3.167202 0.000000 10 H 1.073472 2.962508 4.028622 3.048227 0.000000 11 H 1.074499 2.521127 3.725635 2.428053 1.803787 12 H 2.400373 1.803787 3.048227 4.028622 2.190610 13 H 4.084410 4.244649 2.428053 3.725635 4.434109 14 H 3.455128 3.760122 3.048227 4.028622 3.372654 15 H 2.707113 4.434109 4.028622 3.048227 2.564375 16 H 3.373053 4.936915 3.725635 2.428053 3.760122 11 12 13 14 15 11 H 0.000000 12 H 2.962508 0.000000 13 H 4.936915 3.760122 0.000000 14 H 4.434109 2.564375 1.803787 0.000000 15 H 3.760122 3.372654 2.962508 2.190610 0.000000 16 H 4.244649 4.434109 2.521127 2.962508 1.803787 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 1.204215 1.052093 0.178648 2 6 0 0.000000 1.387379 -0.414770 3 6 0 -1.204215 1.052093 0.178648 4 6 0 -1.204215 -1.052093 0.178648 5 6 0 0.000000 -1.387379 -0.414770 6 6 0 1.204215 -1.052093 0.178648 7 1 0 2.122324 1.260564 -0.339198 8 1 0 0.000000 1.583601 -1.473582 9 1 0 0.000000 -1.583601 -1.473582 10 1 0 1.282188 -1.095305 1.248412 11 1 0 2.122324 -1.260564 -0.339198 12 1 0 1.282188 1.095305 1.248412 13 1 0 -2.122324 1.260564 -0.339198 14 1 0 -1.282188 1.095305 1.248412 15 1 0 -1.282188 -1.095305 1.248412 16 1 0 -2.122324 -1.260564 -0.339198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5459776 3.8169903 2.4063861 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 229.5077828553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) (B1) (A2) (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) = -231.602513418 A.U. after 9 cycles Convg = 0.2147D-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 -0.000024083 0.003378921 0.001812900 2 6 -0.000908610 0.000354796 -0.001879597 3 6 0.001346340 0.003399862 0.001154381 4 6 0.001768429 -0.002866215 0.001833511 5 6 -0.000826458 -0.000864775 -0.001747418 6 6 0.000398007 -0.002887156 0.002492029 7 1 0.000058060 0.000241256 -0.000053451 8 1 -0.000035992 -0.001486907 -0.000122187 9 1 -0.000231024 0.001408424 -0.000435988 10 1 0.000017799 0.000748756 -0.001092095 11 1 0.000090291 -0.000237228 -0.000001592 12 1 0.000132588 -0.000955335 -0.000907402 13 1 -0.000083973 0.000239085 0.000014799 14 1 -0.000767421 -0.000969089 -0.000474928 15 1 -0.000882211 0.000735003 -0.000659621 16 1 -0.000051742 -0.000239399 0.000066658 ------------------------------------------------------------------- Cartesian Forces: Max 0.003399862 RMS 0.001287053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002118335 RMS 0.000543545 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 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00603 0.01155 0.01401 0.02063 0.03770 Eigenvalues --- 0.04107 0.04213 0.05357 0.05511 0.06060 Eigenvalues --- 0.06210 0.06495 0.06744 0.06925 0.07076 Eigenvalues --- 0.07890 0.08135 0.08224 0.08296 0.08684 Eigenvalues --- 0.09948 0.10251 0.14914 0.14940 0.15377 Eigenvalues --- 0.16104 0.19289 0.27987 0.36030 0.36030 Eigenvalues --- 0.36030 0.36062 0.36062 0.36062 0.36063 Eigenvalues --- 0.36368 0.36794 0.38268 0.39328 0.41472 Eigenvalues --- 0.43130 0.466411000.000001000.000001000.00000 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: D39 D18 D15 D40 D36 1 0.21839 0.21839 0.21521 0.21521 0.21521 D19 D16 D37 D38 D12 1 0.21521 0.21203 0.21203 0.21090 0.21090 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06452 0.00310 0.00000 0.00603 2 R2 0.00417 0.00000 0.00161 0.01155 3 R3 0.00346 0.00000 0.00000 0.01401 4 R4 -0.06452 -0.00310 0.00000 0.02063 5 R5 0.00000 0.00000 -0.00045 0.03770 6 R6 0.57955 0.00000 0.00000 0.04107 7 R7 -0.00417 0.00000 0.00000 0.04213 8 R8 -0.00346 0.00000 0.00000 0.05357 9 R9 -0.06452 0.00310 0.00000 0.05511 10 R10 -0.00346 0.00000 -0.00024 0.06060 11 R11 -0.00417 0.00000 0.00000 0.06210 12 R12 0.06452 -0.00310 0.00000 0.06495 13 R13 0.00000 0.00000 0.00000 0.06744 14 R14 0.00346 0.00000 0.00000 0.06925 15 R15 0.00417 0.00000 -0.00096 0.07076 16 R16 -0.57955 0.00000 0.00000 0.07890 17 A1 -0.04758 -0.01136 0.00025 0.08135 18 A2 -0.02284 0.00964 0.00000 0.08224 19 A3 -0.01974 -0.00124 0.00000 0.08296 20 A4 0.00000 0.00000 0.00000 0.08684 21 A5 -0.00984 0.00477 0.00000 0.09948 22 A6 0.00984 -0.00477 0.00036 0.10251 23 A7 -0.10806 -0.00918 0.00000 0.14914 24 A8 0.04758 0.01136 0.00000 0.14940 25 A9 0.02284 -0.00964 0.00115 0.15377 26 A10 -0.04650 -0.01036 0.00000 0.16104 27 A11 -0.00921 0.01403 0.00000 0.19289 28 A12 0.01974 0.00124 0.00355 0.27987 29 A13 -0.10806 0.00918 0.00000 0.36030 30 A14 -0.00921 -0.01403 0.00000 0.36030 31 A15 -0.04650 0.01036 0.00000 0.36030 32 A16 0.02284 0.00964 0.00000 0.36062 33 A17 0.04758 -0.01136 0.00000 0.36062 34 A18 0.01974 -0.00124 0.00000 0.36062 35 A19 0.00000 0.00000 -0.00029 0.36063 36 A20 0.00984 0.00477 0.00000 0.36368 37 A21 -0.00984 -0.00477 0.00172 0.36794 38 A22 -0.02284 -0.00964 -0.00125 0.38268 39 A23 -0.04758 0.01136 0.00000 0.39328 40 A24 -0.01974 0.00124 0.00000 0.41472 41 A25 0.10806 0.00918 0.00000 0.43130 42 A26 0.04650 0.01036 -0.00186 0.46641 43 A27 0.00921 -0.01403 0.000001000.00000 44 A28 0.10806 -0.00918 0.000001000.00000 45 A29 0.00921 0.01403 0.000001000.00000 46 A30 0.04650 -0.01036 0.000001000.00000 47 D1 0.16560 -0.08352 0.000001000.00000 48 D2 0.16356 -0.08253 0.000001000.00000 49 D3 -0.01332 -0.08954 0.000001000.00000 50 D4 -0.01537 -0.08855 0.000001000.00000 51 D5 0.05489 -0.09732 0.000001000.00000 52 D6 0.16560 -0.08352 0.000001000.00000 53 D7 -0.01332 -0.08954 0.000001000.00000 54 D8 0.05284 -0.09633 0.000001000.00000 55 D9 0.16356 -0.08253 0.000001000.00000 56 D10 -0.01537 -0.08855 0.000001000.00000 57 D11 0.00000 0.20342 0.000001000.00000 58 D12 0.00018 0.21090 0.000001000.00000 59 D13 0.01189 0.20772 0.000001000.00000 60 D14 -0.01189 0.20772 0.000001000.00000 61 D15 -0.01171 0.21521 0.000001000.00000 62 D16 0.00000 0.21203 0.000001000.00000 63 D17 -0.00018 0.21090 0.000001000.00000 64 D18 0.00000 0.21839 0.000001000.00000 65 D19 0.01171 0.21521 0.000001000.00000 66 D20 -0.05489 -0.09732 0.000001000.00000 67 D21 -0.05284 -0.09633 0.000001000.00000 68 D22 0.01332 -0.08954 0.000001000.00000 69 D23 0.01537 -0.08855 0.000001000.00000 70 D24 -0.16560 -0.08352 0.000001000.00000 71 D25 -0.16356 -0.08253 0.000001000.00000 72 D26 0.01332 -0.08954 0.000001000.00000 73 D27 -0.16560 -0.08352 0.000001000.00000 74 D28 0.01537 -0.08855 0.000001000.00000 75 D29 -0.16356 -0.08253 0.000001000.00000 76 D30 0.05489 -0.09732 0.000001000.00000 77 D31 0.05284 -0.09633 0.000001000.00000 78 D32 0.00000 0.20342 0.000001000.00000 79 D33 0.00018 0.21090 0.000001000.00000 80 D34 0.01189 0.20772 0.000001000.00000 81 D35 -0.01189 0.20772 0.000001000.00000 82 D36 -0.01171 0.21521 0.000001000.00000 83 D37 0.00000 0.21203 0.000001000.00000 84 D38 -0.00018 0.21090 0.000001000.00000 85 D39 0.00000 0.21839 0.000001000.00000 86 D40 0.01171 0.21521 0.000001000.00000 87 D41 -0.05489 -0.09732 0.000001000.00000 88 D42 -0.05284 -0.09633 0.000001000.00000 RFO step: Lambda0=6.025377055D-03 Lambda=-3.13524650D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01118250 RMS(Int)= 0.00015643 Iteration 2 RMS(Cart)= 0.00015043 RMS(Int)= 0.00008856 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008856 ClnCor: largest displacement from symmetrization is 5.12D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61486 -0.00045 0.00000 -0.00145 -0.00423 2.61063 R2 2.03051 -0.00002 0.00000 -0.00045 -0.00045 2.03006 R3 2.02857 0.00080 0.00000 0.00079 0.02281 2.05138 R4 2.61486 -0.00045 0.00000 -0.00184 -0.00423 2.61063 R5 2.03493 -0.00057 0.00000 -0.00098 -0.00101 2.03393 R6 3.97633 0.00212 0.00000 0.04843 0.05119 4.02753 R7 2.03051 -0.00002 0.00000 -0.00045 -0.00045 2.03006 R8 2.02857 0.00080 0.00000 0.00079 0.02281 2.05138 R9 2.61486 -0.00045 0.00000 -0.00145 -0.00423 2.61063 R10 2.02857 0.00080 0.00000 0.00079 0.02281 2.05138 R11 2.03051 -0.00002 0.00000 -0.00045 -0.00045 2.03006 R12 2.61486 -0.00045 0.00000 -0.00184 -0.00423 2.61063 R13 2.03493 -0.00057 0.00000 -0.00098 -0.00101 2.03393 R14 2.02857 0.00080 0.00000 0.00079 0.02281 2.05138 R15 2.03051 -0.00002 0.00000 -0.00045 -0.00045 2.03006 R16 3.97633 0.00212 0.00000 0.04843 0.05119 4.02753 A1 2.08278 0.00007 0.00000 0.00588 0.00518 2.08796 A2 2.07240 -0.00008 0.00000 0.00311 -0.01033 2.06208 A3 1.99369 0.00022 0.00000 0.00720 0.02633 2.02003 A4 2.11150 0.00147 0.00000 0.01373 0.02171 2.13322 A5 2.05537 -0.00077 0.00000 -0.00069 -0.00558 2.04979 A6 2.05537 -0.00077 0.00000 -0.00128 -0.00558 2.04979 A7 1.81554 -0.00024 0.00000 -0.01098 -0.01063 1.80491 A8 2.08278 0.00007 0.00000 0.00731 0.00518 2.08796 A9 2.07240 -0.00008 0.00000 0.00190 -0.01033 2.06208 A10 1.76605 0.00032 0.00000 -0.00524 -0.00798 1.75807 A11 1.61106 -0.00048 0.00000 -0.01456 -0.02167 1.58939 A12 1.99369 0.00022 0.00000 0.00735 0.02633 2.02003 A13 1.81554 -0.00024 0.00000 -0.00983 -0.01063 1.80491 A14 1.61106 -0.00048 0.00000 -0.01632 -0.02167 1.58939 A15 1.76605 0.00032 0.00000 -0.00393 -0.00798 1.75807 A16 2.07240 -0.00008 0.00000 0.00311 -0.01033 2.06208 A17 2.08278 0.00007 0.00000 0.00588 0.00518 2.08796 A18 1.99369 0.00022 0.00000 0.00720 0.02633 2.02003 A19 2.11150 0.00147 0.00000 0.01373 0.02171 2.13322 A20 2.05537 -0.00077 0.00000 -0.00069 -0.00558 2.04979 A21 2.05537 -0.00077 0.00000 -0.00128 -0.00558 2.04979 A22 2.07240 -0.00008 0.00000 0.00190 -0.01033 2.06208 A23 2.08278 0.00007 0.00000 0.00731 0.00518 2.08796 A24 1.99369 0.00022 0.00000 0.00735 0.02633 2.02003 A25 1.81554 -0.00024 0.00000 -0.00983 -0.01063 1.80491 A26 1.76605 0.00032 0.00000 -0.00393 -0.00798 1.75807 A27 1.61106 -0.00048 0.00000 -0.01632 -0.02167 1.58939 A28 1.81554 -0.00024 0.00000 -0.01098 -0.01063 1.80491 A29 1.61106 -0.00048 0.00000 -0.01456 -0.02167 1.58939 A30 1.76605 0.00032 0.00000 -0.00524 -0.00798 1.75807 D1 3.06333 -0.00008 0.00000 -0.00115 -0.00488 3.05845 D2 0.29787 0.00031 0.00000 -0.03559 -0.03649 0.26138 D3 -0.64233 0.00040 0.00000 0.03212 0.04553 -0.59680 D4 2.87539 0.00079 0.00000 -0.00232 0.01392 2.88931 D5 -1.11380 0.00035 0.00000 -0.02000 -0.01003 -1.12383 D6 -3.06333 0.00008 0.00000 -0.00933 0.00488 -3.05845 D7 0.64233 -0.00040 0.00000 -0.04336 -0.04553 0.59680 D8 1.65166 -0.00004 0.00000 0.01456 0.02158 1.67324 D9 -0.29787 -0.00031 0.00000 0.02523 0.03649 -0.26138 D10 -2.87539 -0.00079 0.00000 -0.00880 -0.01392 -2.88931 D11 0.00000 0.00000 0.00000 0.01277 0.00000 0.00000 D12 2.10141 -0.00028 0.00000 0.00902 -0.01910 2.08232 D13 -2.17018 -0.00012 0.00000 0.01200 0.00195 -2.16823 D14 2.17018 0.00012 0.00000 0.01408 -0.00195 2.16823 D15 -2.01159 -0.00016 0.00000 0.01033 -0.02105 -2.03264 D16 0.00000 0.00000 0.00000 0.01331 0.00000 0.00000 D17 -2.10141 0.00028 0.00000 0.01746 0.01910 -2.08232 D18 0.00000 0.00000 0.00000 0.01371 0.00000 0.00000 D19 2.01159 0.00016 0.00000 0.01669 0.02105 2.03264 D20 1.11380 -0.00035 0.00000 0.00778 0.01003 1.12383 D21 -1.65166 0.00004 0.00000 -0.02666 -0.02158 -1.67324 D22 -0.64233 0.00040 0.00000 0.03212 0.04553 -0.59680 D23 2.87539 0.00079 0.00000 -0.00232 0.01392 2.88931 D24 3.06333 -0.00008 0.00000 -0.00115 -0.00488 3.05845 D25 0.29787 0.00031 0.00000 -0.03559 -0.03649 0.26138 D26 0.64233 -0.00040 0.00000 -0.04336 -0.04553 0.59680 D27 -3.06333 0.00008 0.00000 -0.00933 0.00488 -3.05845 D28 -2.87539 -0.00079 0.00000 -0.00880 -0.01392 -2.88931 D29 -0.29787 -0.00031 0.00000 0.02523 0.03649 -0.26138 D30 1.11380 -0.00035 0.00000 0.00778 0.01003 1.12383 D31 -1.65166 0.00004 0.00000 -0.02666 -0.02158 -1.67324 D32 0.00000 0.00000 0.00000 0.01277 0.00000 0.00000 D33 -2.10141 0.00028 0.00000 0.01746 0.01910 -2.08232 D34 2.17018 0.00012 0.00000 0.01408 -0.00195 2.16823 D35 -2.17018 -0.00012 0.00000 0.01200 0.00195 -2.16823 D36 2.01159 0.00016 0.00000 0.01669 0.02105 2.03264 D37 0.00000 0.00000 0.00000 0.01331 0.00000 0.00000 D38 2.10141 -0.00028 0.00000 0.00902 -0.01910 2.08232 D39 0.00000 0.00000 0.00000 0.01371 0.00000 0.00000 D40 -2.01159 -0.00016 0.00000 0.01033 -0.02105 -2.03264 D41 -1.11380 0.00035 0.00000 -0.02000 -0.01003 -1.12383 D42 1.65166 -0.00004 0.00000 0.01456 0.02158 1.67324 Item Value Threshold Converged? Maximum Force 0.002118 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.029046 0.001800 NO RMS Displacement 0.011434 0.001200 NO Predicted change in Energy= 4.464409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001418 0.421803 2.401011 2 6 0 -1.682069 0.830024 2.366618 3 6 0 -0.821132 0.455120 1.353335 4 6 0 -0.678722 -1.659011 1.582469 5 6 0 -1.496831 -1.919905 2.664661 6 6 0 -2.859008 -1.692328 2.630144 7 1 0 -3.613514 0.673898 3.247076 8 1 0 -1.244195 1.171254 3.288717 9 1 0 -1.030880 -1.995478 3.631933 10 1 0 -3.380861 -1.849579 1.691342 11 1 0 -3.444376 -1.837028 3.519215 12 1 0 -3.525969 0.304598 1.457868 13 1 0 0.215327 0.732407 1.407233 14 1 0 -1.226864 0.339731 0.353097 15 1 0 -1.081756 -1.814446 0.586571 16 1 0 0.384466 -1.778519 1.679372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381488 0.000000 3 C 2.419170 1.381488 0.000000 4 C 3.224083 2.795870 2.131275 0.000000 5 C 2.795870 2.772229 2.795870 1.381488 0.000000 6 C 2.131275 2.795870 3.224083 2.419170 1.381488 7 H 1.074263 2.128394 3.381053 4.101998 3.398142 8 H 2.106545 1.076307 2.106545 3.352825 3.163626 9 H 3.352825 3.163626 3.352825 2.106545 1.076307 10 H 2.409727 3.243789 3.460939 2.711038 2.121760 11 H 2.559084 3.398142 4.101998 3.381053 2.128394 12 H 1.085546 2.121760 2.711038 3.460939 3.243789 13 H 3.381053 2.128394 1.074263 2.559084 3.398142 14 H 2.711038 2.121760 1.085546 2.409727 3.243789 15 H 3.460939 3.243789 2.409727 1.085546 2.121760 16 H 4.101998 3.398142 2.559084 1.074263 2.128394 6 7 8 9 10 6 C 0.000000 7 H 2.559084 0.000000 8 H 3.352825 2.421316 0.000000 9 H 2.106545 3.734124 3.192412 0.000000 10 H 1.085546 2.973612 4.030183 3.051162 0.000000 11 H 1.074263 2.531287 3.734124 2.421316 1.829019 12 H 2.409727 1.829019 3.051162 4.030183 2.171645 13 H 4.101998 4.248350 2.421316 3.734124 4.436208 14 H 3.460939 3.766017 3.051162 4.030183 3.350176 15 H 2.711038 4.436208 4.030183 3.051162 2.551007 16 H 3.381053 4.945290 3.734124 2.421316 3.766017 11 12 13 14 15 11 H 0.000000 12 H 2.973612 0.000000 13 H 4.945290 3.766017 0.000000 14 H 4.436208 2.551007 1.829019 0.000000 15 H 3.766017 3.350176 2.973612 2.171645 0.000000 16 H 4.248350 4.436208 2.531287 2.973612 1.829019 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 1.209585 1.065637 0.175672 2 6 0 0.000000 1.386114 -0.409740 3 6 0 -1.209585 1.065637 0.175672 4 6 0 -1.209585 -1.065637 0.175672 5 6 0 0.000000 -1.386114 -0.409740 6 6 0 1.209585 -1.065637 0.175672 7 1 0 2.124175 1.265644 -0.351170 8 1 0 0.000000 1.596206 -1.465343 9 1 0 0.000000 -1.596206 -1.465343 10 1 0 1.275504 -1.085823 1.259027 11 1 0 2.124175 -1.265644 -0.351170 12 1 0 1.275504 1.085823 1.259027 13 1 0 -2.124175 1.265644 -0.351170 14 1 0 -1.275504 1.085823 1.259027 15 1 0 -1.275504 -1.085823 1.259027 16 1 0 -2.124175 -1.265644 -0.351170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5245544 3.7803504 2.3845103 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 228.8544986265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) = -231.602073813 A.U. after 9 cycles Convg = 0.8007D-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 -0.000923382 -0.001562896 -0.008385588 2 6 0.000523130 0.004548581 0.001233320 3 6 -0.005930462 -0.001639410 -0.005979575 4 6 -0.006008920 -0.000474677 -0.006105811 5 6 0.001103714 -0.004070411 0.002167463 6 6 -0.001001840 -0.000398163 -0.008511824 7 1 -0.000684535 0.000801688 -0.001662226 8 1 0.000404905 -0.001796394 0.000785509 9 1 0.000151868 0.001960043 0.000378379 10 1 0.002261427 0.000657247 0.008324935 11 1 -0.000548266 -0.001221279 -0.001442973 12 1 0.002208752 0.001439228 0.008240182 13 1 -0.000889959 0.000798549 -0.001563515 14 1 0.005017290 0.001482146 0.006890617 15 1 0.005069965 0.000700164 0.006975370 16 1 -0.000753690 -0.001224418 -0.001344262 ------------------------------------------------------------------- Cartesian Forces: Max 0.008511824 RMS 0.003714660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008381920 RMS 0.001943756 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 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00601 0.01420 0.01549 0.02038 0.02693 Eigenvalues --- 0.04107 0.04152 0.05317 0.05568 0.06078 Eigenvalues --- 0.06313 0.06447 0.06676 0.06884 0.06920 Eigenvalues --- 0.07908 0.07922 0.08200 0.08296 0.08722 Eigenvalues --- 0.09829 0.10194 0.15109 0.15127 0.15233 Eigenvalues --- 0.15921 0.19334 0.27066 0.36005 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36368 0.36965 0.37955 0.39367 0.41548 Eigenvalues --- 0.43177 0.462391000.000001000.000001000.00000 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: D18 D39 D19 D36 D15 1 0.21876 0.21876 0.21559 0.21559 0.21559 D40 D16 D37 D12 D38 1 0.21559 0.21241 0.21241 0.21095 0.21095 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06452 0.00304 0.00000 0.00601 2 R2 0.00417 0.00000 0.00000 0.01420 3 R3 0.00346 0.00000 -0.00031 0.01549 4 R4 -0.06452 -0.00304 0.00000 0.02038 5 R5 0.00000 0.00000 0.00081 0.02693 6 R6 0.57985 0.00000 0.00000 0.04107 7 R7 -0.00417 0.00000 0.00000 0.04152 8 R8 -0.00346 0.00000 0.00000 0.05317 9 R9 -0.06452 0.00304 0.00000 0.05568 10 R10 -0.00346 0.00000 0.00003 0.06078 11 R11 -0.00417 0.00000 0.00000 0.06313 12 R12 0.06452 -0.00304 0.00000 0.06447 13 R13 0.00000 0.00000 0.00000 0.06676 14 R14 0.00346 0.00000 0.00000 0.06884 15 R15 0.00417 0.00000 0.00385 0.06920 16 R16 -0.57985 0.00000 0.00000 0.07908 17 A1 -0.04542 -0.01150 0.00268 0.07922 18 A2 -0.01964 0.01001 0.00000 0.08200 19 A3 -0.01803 -0.00124 0.00000 0.08296 20 A4 0.00000 0.00000 0.00000 0.08722 21 A5 -0.01011 0.00427 0.00000 0.09829 22 A6 0.01011 -0.00427 0.00129 0.10194 23 A7 -0.10828 -0.00915 0.00000 0.15109 24 A8 0.04542 0.01150 0.00000 0.15127 25 A9 0.01964 -0.01001 0.00410 0.15233 26 A10 -0.04657 -0.01060 0.00000 0.15921 27 A11 -0.00964 0.01413 0.00000 0.19334 28 A12 0.01803 0.00124 -0.00288 0.27066 29 A13 -0.10828 0.00915 0.00375 0.36005 30 A14 -0.00964 -0.01413 0.00000 0.36030 31 A15 -0.04657 0.01060 0.00000 0.36030 32 A16 0.01964 0.01001 0.00000 0.36030 33 A17 0.04542 -0.01150 0.00000 0.36062 34 A18 0.01803 -0.00124 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01011 0.00427 0.00000 0.36368 37 A21 -0.01011 -0.00427 -0.01537 0.36965 38 A22 -0.01964 -0.01001 -0.00547 0.37955 39 A23 -0.04542 0.01150 0.00000 0.39367 40 A24 -0.01803 0.00124 0.00000 0.41548 41 A25 0.10828 0.00915 0.00000 0.43177 42 A26 0.04657 0.01060 -0.00167 0.46239 43 A27 0.00964 -0.01413 0.000001000.00000 44 A28 0.10828 -0.00915 0.000001000.00000 45 A29 0.00964 0.01413 0.000001000.00000 46 A30 0.04657 -0.01060 0.000001000.00000 47 D1 0.16608 -0.08301 0.000001000.00000 48 D2 0.16419 -0.08221 0.000001000.00000 49 D3 -0.01365 -0.08900 0.000001000.00000 50 D4 -0.01554 -0.08821 0.000001000.00000 51 D5 0.05387 -0.09716 0.000001000.00000 52 D6 0.16608 -0.08301 0.000001000.00000 53 D7 -0.01365 -0.08900 0.000001000.00000 54 D8 0.05199 -0.09637 0.000001000.00000 55 D9 0.16419 -0.08221 0.000001000.00000 56 D10 -0.01554 -0.08821 0.000001000.00000 57 D11 0.00000 0.20313 0.000001000.00000 58 D12 0.00088 0.21095 0.000001000.00000 59 D13 0.01185 0.20777 0.000001000.00000 60 D14 -0.01185 0.20777 0.000001000.00000 61 D15 -0.01098 0.21559 0.000001000.00000 62 D16 0.00000 0.21241 0.000001000.00000 63 D17 -0.00088 0.21095 0.000001000.00000 64 D18 0.00000 0.21876 0.000001000.00000 65 D19 0.01098 0.21559 0.000001000.00000 66 D20 -0.05387 -0.09716 0.000001000.00000 67 D21 -0.05199 -0.09637 0.000001000.00000 68 D22 0.01365 -0.08900 0.000001000.00000 69 D23 0.01554 -0.08821 0.000001000.00000 70 D24 -0.16608 -0.08301 0.000001000.00000 71 D25 -0.16419 -0.08221 0.000001000.00000 72 D26 0.01365 -0.08900 0.000001000.00000 73 D27 -0.16608 -0.08301 0.000001000.00000 74 D28 0.01554 -0.08821 0.000001000.00000 75 D29 -0.16419 -0.08221 0.000001000.00000 76 D30 0.05387 -0.09716 0.000001000.00000 77 D31 0.05199 -0.09637 0.000001000.00000 78 D32 0.00000 0.20313 0.000001000.00000 79 D33 0.00088 0.21095 0.000001000.00000 80 D34 0.01185 0.20777 0.000001000.00000 81 D35 -0.01185 0.20777 0.000001000.00000 82 D36 -0.01098 0.21559 0.000001000.00000 83 D37 0.00000 0.21241 0.000001000.00000 84 D38 -0.00088 0.21095 0.000001000.00000 85 D39 0.00000 0.21876 0.000001000.00000 86 D40 0.01098 0.21559 0.000001000.00000 87 D41 -0.05387 -0.09716 0.000001000.00000 88 D42 -0.05199 -0.09637 0.000001000.00000 RFO step: Lambda0=6.011358762D-03 Lambda=-1.24540560D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00883813 RMS(Int)= 0.00008772 Iteration 2 RMS(Cart)= 0.00009127 RMS(Int)= 0.00001501 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001501 ClnCor: largest displacement from symmetrization is 1.46D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61063 -0.00034 0.00000 0.00095 0.00016 2.61079 R2 2.03006 -0.00073 0.00000 -0.00121 -0.00121 2.02886 R3 2.05138 -0.00838 0.00000 -0.02196 -0.01568 2.03570 R4 2.61063 -0.00034 0.00000 0.00084 0.00016 2.61079 R5 2.03393 0.00027 0.00000 0.00119 0.00119 2.03512 R6 4.02753 0.00205 0.00000 0.00845 0.00926 4.03678 R7 2.03006 -0.00073 0.00000 -0.00121 -0.00121 2.02886 R8 2.05138 -0.00838 0.00000 -0.02196 -0.01568 2.03570 R9 2.61063 -0.00034 0.00000 0.00095 0.00016 2.61079 R10 2.05138 -0.00838 0.00000 -0.02196 -0.01568 2.03570 R11 2.03006 -0.00073 0.00000 -0.00121 -0.00121 2.02886 R12 2.61063 -0.00034 0.00000 0.00084 0.00016 2.61079 R13 2.03393 0.00027 0.00000 0.00119 0.00119 2.03512 R14 2.05138 -0.00838 0.00000 -0.02196 -0.01568 2.03570 R15 2.03006 -0.00073 0.00000 -0.00121 -0.00121 2.02886 R16 4.02753 0.00205 0.00000 0.00845 0.00926 4.03678 A1 2.08796 -0.00021 0.00000 -0.00042 -0.00059 2.08738 A2 2.06208 0.00085 0.00000 0.01155 0.00774 2.06982 A3 2.02003 -0.00112 0.00000 -0.01570 -0.01016 2.00987 A4 2.13322 -0.00190 0.00000 -0.01389 -0.01159 2.12163 A5 2.04979 0.00083 0.00000 0.00567 0.00434 2.05413 A6 2.04979 0.00083 0.00000 0.00552 0.00434 2.05413 A7 1.80491 0.00043 0.00000 0.00040 0.00043 1.80534 A8 2.08796 -0.00021 0.00000 -0.00001 -0.00059 2.08738 A9 2.06208 0.00085 0.00000 0.01119 0.00774 2.06982 A10 1.75807 0.00020 0.00000 0.00051 -0.00025 1.75781 A11 1.58939 0.00028 0.00000 0.00777 0.00569 1.59509 A12 2.02003 -0.00112 0.00000 -0.01566 -0.01016 2.00987 A13 1.80491 0.00043 0.00000 0.00073 0.00043 1.80534 A14 1.58939 0.00028 0.00000 0.00726 0.00569 1.59509 A15 1.75807 0.00020 0.00000 0.00089 -0.00025 1.75781 A16 2.06208 0.00085 0.00000 0.01155 0.00774 2.06982 A17 2.08796 -0.00021 0.00000 -0.00042 -0.00059 2.08738 A18 2.02003 -0.00112 0.00000 -0.01570 -0.01016 2.00987 A19 2.13322 -0.00190 0.00000 -0.01389 -0.01159 2.12163 A20 2.04979 0.00083 0.00000 0.00567 0.00434 2.05413 A21 2.04979 0.00083 0.00000 0.00552 0.00434 2.05413 A22 2.06208 0.00085 0.00000 0.01119 0.00774 2.06982 A23 2.08796 -0.00021 0.00000 -0.00001 -0.00059 2.08738 A24 2.02003 -0.00112 0.00000 -0.01566 -0.01016 2.00987 A25 1.80491 0.00043 0.00000 0.00073 0.00043 1.80534 A26 1.75807 0.00020 0.00000 0.00089 -0.00025 1.75781 A27 1.58939 0.00028 0.00000 0.00726 0.00569 1.59509 A28 1.80491 0.00043 0.00000 0.00040 0.00043 1.80534 A29 1.58939 0.00028 0.00000 0.00777 0.00569 1.59509 A30 1.75807 0.00020 0.00000 0.00051 -0.00025 1.75781 D1 3.05845 0.00063 0.00000 0.00634 0.00529 3.06374 D2 0.26138 0.00124 0.00000 0.01400 0.01375 0.27512 D3 -0.59680 -0.00069 0.00000 -0.00777 -0.00392 -0.60072 D4 2.88931 -0.00008 0.00000 -0.00012 0.00453 2.89384 D5 -1.12383 -0.00017 0.00000 -0.00842 -0.00559 -1.12942 D6 -3.05845 -0.00063 0.00000 -0.00932 -0.00529 -3.06374 D7 0.59680 0.00069 0.00000 0.00458 0.00392 0.60072 D8 1.67324 -0.00078 0.00000 -0.01604 -0.01404 1.65920 D9 -0.26138 -0.00124 0.00000 -0.01695 -0.01375 -0.27512 D10 -2.88931 0.00008 0.00000 -0.00305 -0.00453 -2.89384 D11 0.00000 0.00000 0.00000 0.00365 0.00000 0.00000 D12 2.08232 0.00104 0.00000 0.01783 0.00976 2.09208 D13 -2.16823 -0.00003 0.00000 0.00346 0.00058 -2.16765 D14 2.16823 0.00003 0.00000 0.00400 -0.00058 2.16765 D15 -2.03264 0.00106 0.00000 0.01819 0.00918 -2.02346 D16 0.00000 0.00000 0.00000 0.00381 0.00000 0.00000 D17 -2.08232 -0.00104 0.00000 -0.01026 -0.00976 -2.09208 D18 0.00000 0.00000 0.00000 0.00393 0.00000 0.00000 D19 2.03264 -0.00106 0.00000 -0.01045 -0.00918 2.02346 D20 1.12383 0.00017 0.00000 0.00493 0.00559 1.12942 D21 -1.67324 0.00078 0.00000 0.01258 0.01404 -1.65920 D22 -0.59680 -0.00069 0.00000 -0.00777 -0.00392 -0.60072 D23 2.88931 -0.00008 0.00000 -0.00012 0.00453 2.89384 D24 3.05845 0.00063 0.00000 0.00634 0.00529 3.06374 D25 0.26138 0.00124 0.00000 0.01400 0.01375 0.27512 D26 0.59680 0.00069 0.00000 0.00458 0.00392 0.60072 D27 -3.05845 -0.00063 0.00000 -0.00932 -0.00529 -3.06374 D28 -2.88931 0.00008 0.00000 -0.00305 -0.00453 -2.89384 D29 -0.26138 -0.00124 0.00000 -0.01695 -0.01375 -0.27512 D30 1.12383 0.00017 0.00000 0.00493 0.00559 1.12942 D31 -1.67324 0.00078 0.00000 0.01258 0.01404 -1.65920 D32 0.00000 0.00000 0.00000 0.00365 0.00000 0.00000 D33 -2.08232 -0.00104 0.00000 -0.01026 -0.00976 -2.09208 D34 2.16823 0.00003 0.00000 0.00400 -0.00058 2.16765 D35 -2.16823 -0.00003 0.00000 0.00346 0.00058 -2.16765 D36 2.03264 -0.00106 0.00000 -0.01045 -0.00918 2.02346 D37 0.00000 0.00000 0.00000 0.00381 0.00000 0.00000 D38 2.08232 0.00104 0.00000 0.01783 0.00976 2.09208 D39 0.00000 0.00000 0.00000 0.00393 0.00000 0.00000 D40 -2.03264 0.00106 0.00000 0.01819 0.00918 -2.02346 D41 -1.12383 -0.00017 0.00000 -0.00842 -0.00559 -1.12942 D42 1.67324 -0.00078 0.00000 -0.01604 -0.01404 1.65920 Item Value Threshold Converged? Maximum Force 0.008382 0.000450 NO RMS Force 0.001944 0.000300 NO Maximum Displacement 0.018593 0.001800 NO RMS Displacement 0.006975 0.001200 NO Predicted change in Energy=-5.776943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999067 0.424014 2.397166 2 6 0 -1.679905 0.833743 2.371239 3 6 0 -0.825657 0.457226 1.352794 4 6 0 -0.682919 -1.661764 1.582455 5 6 0 -1.494260 -1.922232 2.669937 6 6 0 -2.856329 -1.694976 2.626826 7 1 0 -3.615825 0.674985 3.239361 8 1 0 -1.239978 1.163546 3.297246 9 1 0 -1.027846 -1.985639 3.638561 10 1 0 -3.376892 -1.857113 1.697748 11 1 0 -3.446411 -1.840031 3.511943 12 1 0 -3.523125 0.313784 1.462462 13 1 0 0.210721 0.733459 1.400621 14 1 0 -1.225282 0.348897 0.358297 15 1 0 -1.079048 -1.821999 0.593583 16 1 0 0.380135 -1.781557 1.673203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381570 0.000000 3 C 2.411540 1.381570 0.000000 4 C 3.221609 2.800664 2.136174 0.000000 5 C 2.800664 2.778323 2.800664 1.381570 0.000000 6 C 2.136174 2.800664 3.221609 2.411540 1.381570 7 H 1.073625 2.127587 3.375144 4.099716 3.401590 8 H 2.109844 1.076937 2.109844 3.351597 3.159145 9 H 3.351597 3.159145 3.351597 2.109844 1.076937 10 H 2.415673 3.251778 3.461785 2.703505 2.119834 11 H 2.562957 3.401590 4.099716 3.375144 2.127587 12 H 1.077247 2.119834 2.703505 3.461785 3.251778 13 H 3.375144 2.127587 1.073625 2.562957 3.401590 14 H 2.703505 2.119834 1.077247 2.415673 3.251778 15 H 3.461785 3.251778 2.415673 1.077247 2.119834 16 H 4.099716 3.401590 2.562957 1.073625 2.127587 6 7 8 9 10 6 C 0.000000 7 H 2.562957 0.000000 8 H 3.351597 2.426250 0.000000 9 H 2.109844 3.733084 3.174722 0.000000 10 H 1.077247 2.974084 4.031026 3.049802 0.000000 11 H 1.073625 2.535411 3.733084 2.426250 1.815607 12 H 2.415673 1.815607 3.049802 4.031026 2.188501 13 H 4.099716 4.245803 2.426250 3.733084 4.435122 14 H 3.461785 3.757866 3.049802 4.031026 3.360064 15 H 2.703505 4.435122 4.031026 3.049802 2.549607 16 H 3.375144 4.945215 3.733084 2.426250 3.757866 11 12 13 14 15 11 H 0.000000 12 H 2.974084 0.000000 13 H 4.945215 3.757866 0.000000 14 H 4.435122 2.549607 1.815607 0.000000 15 H 3.757866 3.360064 2.974084 2.188501 0.000000 16 H 4.245803 4.435122 2.535411 2.974084 1.815607 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 1.205770 1.068087 0.178404 2 6 0 0.000000 1.389162 -0.414695 3 6 0 -1.205770 1.068087 0.178404 4 6 0 -1.205770 -1.068087 0.178404 5 6 0 0.000000 -1.389162 -0.414695 6 6 0 1.205770 -1.068087 0.178404 7 1 0 2.122901 1.267705 -0.342838 8 1 0 0.000000 1.587361 -1.473236 9 1 0 0.000000 -1.587361 -1.473236 10 1 0 1.274804 -1.094250 1.253118 11 1 0 2.122901 -1.267705 -0.342838 12 1 0 1.274804 1.094250 1.253118 13 1 0 -2.122901 1.267705 -0.342838 14 1 0 -1.274804 1.094250 1.253118 15 1 0 -1.274804 -1.094250 1.253118 16 1 0 -2.122901 -1.267705 -0.342838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5393108 3.7634499 2.3842749 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 228.8944778167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (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) = -231.602669641 A.U. after 9 cycles Convg = 0.5240D-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 0.000235037 -0.000401735 -0.001687016 2 6 -0.000243548 0.002073658 -0.000440896 3 6 -0.001453725 -0.000427541 -0.000875529 4 6 -0.001484841 0.000034387 -0.000925593 5 6 0.000039852 -0.002133529 0.000015087 6 6 0.000203921 0.000060193 -0.001737081 7 1 -0.000640808 0.000651805 -0.000555289 8 1 -0.000003154 -0.001531539 -0.000055269 9 1 -0.000205358 0.001470252 -0.000380609 10 1 0.000440297 0.000388714 0.002404950 11 1 -0.000540702 -0.000834303 -0.000394222 12 1 0.000453341 0.000195064 0.002425938 13 1 -0.000049453 0.000660842 -0.000839448 14 1 0.001605766 0.000212674 0.001872173 15 1 0.001592721 0.000406324 0.001851184 16 1 0.000050653 -0.000825266 -0.000678381 ------------------------------------------------------------------- Cartesian Forces: Max 0.002425938 RMS 0.001071854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002345437 RMS 0.000598844 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 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00600 0.01421 0.01698 0.01947 0.02046 Eigenvalues --- 0.04143 0.04146 0.05321 0.05541 0.05875 Eigenvalues --- 0.06293 0.06454 0.06660 0.06746 0.06891 Eigenvalues --- 0.07599 0.07901 0.08204 0.08289 0.08697 Eigenvalues --- 0.09837 0.10455 0.15047 0.15065 0.15124 Eigenvalues --- 0.15932 0.19254 0.27782 0.35824 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36368 0.37077 0.38402 0.39381 0.41509 Eigenvalues --- 0.43170 0.460271000.000001000.000001000.00000 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: D39 D18 D36 D19 D40 1 0.21880 0.21880 0.21565 0.21565 0.21565 D15 D37 D16 D38 D12 1 0.21565 0.21249 0.21249 0.21110 0.21110 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.00308 0.00000 0.00600 2 R2 0.00417 0.00000 0.00000 0.01421 3 R3 0.00346 0.00000 -0.00005 0.01698 4 R4 -0.06459 -0.00308 -0.00121 0.01947 5 R5 0.00000 0.00000 0.00000 0.02046 6 R6 0.57942 0.00000 0.00000 0.04143 7 R7 -0.00417 0.00000 0.00000 0.04146 8 R8 -0.00346 0.00000 0.00000 0.05321 9 R9 -0.06459 0.00308 0.00000 0.05541 10 R10 -0.00346 0.00000 0.00145 0.05875 11 R11 -0.00417 0.00000 0.00000 0.06293 12 R12 0.06459 -0.00308 0.00000 0.06454 13 R13 0.00000 0.00000 0.00000 0.06660 14 R14 0.00346 0.00000 0.00110 0.06746 15 R15 0.00417 0.00000 0.00000 0.06891 16 R16 -0.57942 0.00000 -0.00069 0.07599 17 A1 -0.04549 -0.01144 0.00000 0.07901 18 A2 -0.02028 0.00987 0.00000 0.08204 19 A3 -0.01818 -0.00124 0.00000 0.08289 20 A4 0.00000 0.00000 0.00000 0.08697 21 A5 -0.01015 0.00442 0.00000 0.09837 22 A6 0.01015 -0.00442 -0.00013 0.10455 23 A7 -0.10818 -0.00927 0.00000 0.15047 24 A8 0.04549 0.01144 0.00000 0.15065 25 A9 0.02028 -0.00987 0.00084 0.15124 26 A10 -0.04620 -0.01057 0.00000 0.15932 27 A11 -0.00941 0.01416 0.00000 0.19254 28 A12 0.01818 0.00124 0.00150 0.27782 29 A13 -0.10818 0.00927 0.00243 0.35824 30 A14 -0.00941 -0.01416 0.00000 0.36030 31 A15 -0.04620 0.01057 0.00000 0.36030 32 A16 0.02028 0.00987 0.00000 0.36030 33 A17 0.04549 -0.01144 0.00000 0.36062 34 A18 0.01818 -0.00124 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01015 0.00442 0.00000 0.36368 37 A21 -0.01015 -0.00442 -0.00390 0.37077 38 A22 -0.02028 -0.00987 0.00145 0.38402 39 A23 -0.04549 0.01144 0.00000 0.39381 40 A24 -0.01818 0.00124 0.00000 0.41509 41 A25 0.10818 0.00927 0.00000 0.43170 42 A26 0.04620 0.01057 -0.00036 0.46027 43 A27 0.00941 -0.01416 0.000001000.00000 44 A28 0.10818 -0.00927 0.000001000.00000 45 A29 0.00941 0.01416 0.000001000.00000 46 A30 0.04620 -0.01057 0.000001000.00000 47 D1 0.16626 -0.08274 0.000001000.00000 48 D2 0.16430 -0.08189 0.000001000.00000 49 D3 -0.01364 -0.08889 0.000001000.00000 50 D4 -0.01560 -0.08804 0.000001000.00000 51 D5 0.05471 -0.09696 0.000001000.00000 52 D6 0.16626 -0.08274 0.000001000.00000 53 D7 -0.01364 -0.08889 0.000001000.00000 54 D8 0.05275 -0.09610 0.000001000.00000 55 D9 0.16430 -0.08189 0.000001000.00000 56 D10 -0.01560 -0.08804 0.000001000.00000 57 D11 0.00000 0.20339 0.000001000.00000 58 D12 0.00052 0.21110 0.000001000.00000 59 D13 0.01156 0.20794 0.000001000.00000 60 D14 -0.01156 0.20794 0.000001000.00000 61 D15 -0.01104 0.21565 0.000001000.00000 62 D16 0.00000 0.21249 0.000001000.00000 63 D17 -0.00052 0.21110 0.000001000.00000 64 D18 0.00000 0.21880 0.000001000.00000 65 D19 0.01104 0.21565 0.000001000.00000 66 D20 -0.05471 -0.09696 0.000001000.00000 67 D21 -0.05275 -0.09610 0.000001000.00000 68 D22 0.01364 -0.08889 0.000001000.00000 69 D23 0.01560 -0.08804 0.000001000.00000 70 D24 -0.16626 -0.08274 0.000001000.00000 71 D25 -0.16430 -0.08189 0.000001000.00000 72 D26 0.01364 -0.08889 0.000001000.00000 73 D27 -0.16626 -0.08274 0.000001000.00000 74 D28 0.01560 -0.08804 0.000001000.00000 75 D29 -0.16430 -0.08189 0.000001000.00000 76 D30 0.05471 -0.09696 0.000001000.00000 77 D31 0.05275 -0.09610 0.000001000.00000 78 D32 0.00000 0.20339 0.000001000.00000 79 D33 0.00052 0.21110 0.000001000.00000 80 D34 0.01156 0.20794 0.000001000.00000 81 D35 -0.01156 0.20794 0.000001000.00000 82 D36 -0.01104 0.21565 0.000001000.00000 83 D37 0.00000 0.21249 0.000001000.00000 84 D38 -0.00052 0.21110 0.000001000.00000 85 D39 0.00000 0.21880 0.000001000.00000 86 D40 0.01104 0.21565 0.000001000.00000 87 D41 -0.05471 -0.09696 0.000001000.00000 88 D42 -0.05275 -0.09610 0.000001000.00000 RFO step: Lambda0=5.996115177D-03 Lambda=-2.09947936D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00684014 RMS(Int)= 0.00004114 Iteration 2 RMS(Cart)= 0.00003897 RMS(Int)= 0.00000629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000629 ClnCor: largest displacement from symmetrization is 5.61D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 -0.00001 0.00000 0.00113 0.00082 2.61161 R2 2.02886 0.00008 0.00000 0.00091 0.00091 2.02976 R3 2.03570 -0.00235 0.00000 -0.00628 -0.00387 2.03183 R4 2.61079 -0.00001 0.00000 0.00109 0.00082 2.61161 R5 2.03512 -0.00052 0.00000 -0.00153 -0.00153 2.03358 R6 4.03678 0.00072 0.00000 -0.00283 -0.00252 4.03426 R7 2.02886 0.00008 0.00000 0.00091 0.00091 2.02976 R8 2.03570 -0.00235 0.00000 -0.00628 -0.00387 2.03183 R9 2.61079 -0.00001 0.00000 0.00113 0.00082 2.61161 R10 2.03570 -0.00235 0.00000 -0.00628 -0.00387 2.03183 R11 2.02886 0.00008 0.00000 0.00091 0.00091 2.02976 R12 2.61079 -0.00001 0.00000 0.00109 0.00082 2.61161 R13 2.03512 -0.00052 0.00000 -0.00153 -0.00153 2.03358 R14 2.03570 -0.00235 0.00000 -0.00628 -0.00387 2.03183 R15 2.02886 0.00008 0.00000 0.00091 0.00091 2.02976 R16 4.03678 0.00072 0.00000 -0.00283 -0.00252 4.03426 A1 2.08738 0.00000 0.00000 0.00198 0.00192 2.08929 A2 2.06982 0.00035 0.00000 0.00592 0.00447 2.07429 A3 2.00987 -0.00050 0.00000 -0.00924 -0.00711 2.00275 A4 2.12163 0.00059 0.00000 -0.00044 0.00043 2.12206 A5 2.05413 -0.00035 0.00000 -0.00168 -0.00221 2.05191 A6 2.05413 -0.00035 0.00000 -0.00174 -0.00221 2.05191 A7 1.80534 -0.00009 0.00000 -0.00197 -0.00194 1.80340 A8 2.08738 0.00000 0.00000 0.00214 0.00192 2.08929 A9 2.06982 0.00035 0.00000 0.00578 0.00447 2.07429 A10 1.75781 0.00039 0.00000 0.00228 0.00199 1.75980 A11 1.59509 -0.00002 0.00000 0.00184 0.00106 1.59615 A12 2.00987 -0.00050 0.00000 -0.00922 -0.00711 2.00275 A13 1.80534 -0.00009 0.00000 -0.00184 -0.00194 1.80340 A14 1.59509 -0.00002 0.00000 0.00165 0.00106 1.59615 A15 1.75781 0.00039 0.00000 0.00243 0.00199 1.75980 A16 2.06982 0.00035 0.00000 0.00592 0.00447 2.07429 A17 2.08738 0.00000 0.00000 0.00198 0.00192 2.08929 A18 2.00987 -0.00050 0.00000 -0.00924 -0.00711 2.00275 A19 2.12163 0.00059 0.00000 -0.00044 0.00043 2.12206 A20 2.05413 -0.00035 0.00000 -0.00168 -0.00221 2.05191 A21 2.05413 -0.00035 0.00000 -0.00174 -0.00221 2.05191 A22 2.06982 0.00035 0.00000 0.00578 0.00447 2.07429 A23 2.08738 0.00000 0.00000 0.00214 0.00192 2.08929 A24 2.00987 -0.00050 0.00000 -0.00922 -0.00711 2.00275 A25 1.80534 -0.00009 0.00000 -0.00184 -0.00194 1.80340 A26 1.75781 0.00039 0.00000 0.00243 0.00199 1.75980 A27 1.59509 -0.00002 0.00000 0.00165 0.00106 1.59615 A28 1.80534 -0.00009 0.00000 -0.00197 -0.00194 1.80340 A29 1.59509 -0.00002 0.00000 0.00184 0.00106 1.59615 A30 1.75781 0.00039 0.00000 0.00228 0.00199 1.75980 D1 3.06374 0.00028 0.00000 0.00623 0.00583 3.06958 D2 0.27512 0.00072 0.00000 0.01892 0.01882 0.29394 D3 -0.60072 -0.00019 0.00000 0.00074 0.00223 -0.59850 D4 2.89384 0.00025 0.00000 0.01343 0.01521 2.90906 D5 -1.12942 0.00015 0.00000 -0.00489 -0.00381 -1.13323 D6 -3.06374 -0.00028 0.00000 -0.00737 -0.00583 -3.06958 D7 0.60072 0.00019 0.00000 -0.00196 -0.00223 0.59850 D8 1.65920 -0.00029 0.00000 -0.01757 -0.01680 1.64241 D9 -0.27512 -0.00072 0.00000 -0.02005 -0.01882 -0.29394 D10 -2.89384 -0.00025 0.00000 -0.01464 -0.01521 -2.90906 D11 0.00000 0.00000 0.00000 0.00140 0.00000 0.00000 D12 2.09208 0.00034 0.00000 0.00774 0.00464 2.09671 D13 -2.16765 -0.00013 0.00000 -0.00108 -0.00218 -2.16983 D14 2.16765 0.00013 0.00000 0.00394 0.00218 2.16983 D15 -2.02346 0.00047 0.00000 0.01027 0.00682 -2.01665 D16 0.00000 0.00000 0.00000 0.00146 0.00000 0.00000 D17 -2.09208 -0.00034 0.00000 -0.00483 -0.00464 -2.09671 D18 0.00000 0.00000 0.00000 0.00150 0.00000 0.00000 D19 2.02346 -0.00047 0.00000 -0.00731 -0.00682 2.01665 D20 1.12942 -0.00015 0.00000 0.00356 0.00381 1.13323 D21 -1.65920 0.00029 0.00000 0.01625 0.01680 -1.64241 D22 -0.60072 -0.00019 0.00000 0.00074 0.00223 -0.59850 D23 2.89384 0.00025 0.00000 0.01343 0.01521 2.90906 D24 3.06374 0.00028 0.00000 0.00623 0.00583 3.06958 D25 0.27512 0.00072 0.00000 0.01892 0.01882 0.29394 D26 0.60072 0.00019 0.00000 -0.00196 -0.00223 0.59850 D27 -3.06374 -0.00028 0.00000 -0.00737 -0.00583 -3.06958 D28 -2.89384 -0.00025 0.00000 -0.01464 -0.01521 -2.90906 D29 -0.27512 -0.00072 0.00000 -0.02005 -0.01882 -0.29394 D30 1.12942 -0.00015 0.00000 0.00356 0.00381 1.13323 D31 -1.65920 0.00029 0.00000 0.01625 0.01680 -1.64241 D32 0.00000 0.00000 0.00000 0.00140 0.00000 0.00000 D33 -2.09208 -0.00034 0.00000 -0.00483 -0.00464 -2.09671 D34 2.16765 0.00013 0.00000 0.00394 0.00218 2.16983 D35 -2.16765 -0.00013 0.00000 -0.00108 -0.00218 -2.16983 D36 2.02346 -0.00047 0.00000 -0.00731 -0.00682 2.01665 D37 0.00000 0.00000 0.00000 0.00146 0.00000 0.00000 D38 2.09208 0.00034 0.00000 0.00774 0.00464 2.09671 D39 0.00000 0.00000 0.00000 0.00150 0.00000 0.00000 D40 -2.02346 0.00047 0.00000 0.01027 0.00682 -2.01665 D41 -1.12942 0.00015 0.00000 -0.00489 -0.00381 -1.13323 D42 1.65920 -0.00029 0.00000 -0.01757 -0.01680 1.64241 Item Value Threshold Converged? Maximum Force 0.002345 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.038585 0.001800 NO RMS Displacement 0.006445 0.001200 NO Predicted change in Energy=-9.842426D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999581 0.423320 2.397289 2 6 0 -1.679223 0.830732 2.372564 3 6 0 -0.825222 0.456546 1.352462 4 6 0 -0.682573 -1.661119 1.581978 5 6 0 -1.494002 -1.918945 2.670579 6 6 0 -2.856933 -1.694346 2.626806 7 1 0 -3.619001 0.676113 3.237596 8 1 0 -1.237211 1.143962 3.302382 9 1 0 -1.027774 -1.965221 3.639361 10 1 0 -3.380108 -1.857328 1.701726 11 1 0 -3.449384 -1.841921 3.510506 12 1 0 -3.526398 0.314414 1.466349 13 1 0 0.211299 0.734645 1.397052 14 1 0 -1.220219 0.349655 0.358178 15 1 0 -1.073929 -1.822087 0.593556 16 1 0 0.380916 -1.783390 1.669961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382006 0.000000 3 C 2.412594 1.382006 0.000000 4 C 3.221513 2.797796 2.134838 0.000000 5 C 2.797796 2.771975 2.797796 1.382006 0.000000 6 C 2.134838 2.797796 3.221513 2.412594 1.382006 7 H 1.074105 2.129537 3.377447 4.101992 3.401685 8 H 2.108190 1.076127 2.108190 3.337049 3.137916 9 H 3.337049 3.137916 3.337049 2.108190 1.076127 10 H 2.414532 3.250954 3.464599 2.707310 2.121289 11 H 2.563765 3.401685 4.101992 3.377447 2.129537 12 H 1.075197 2.121289 2.707310 3.464599 3.250954 13 H 3.377447 2.129537 1.074105 2.563765 3.401685 14 H 2.707310 2.121289 1.075197 2.414532 3.250954 15 H 3.464599 3.250954 2.414532 1.075197 2.121289 16 H 4.101992 3.401685 2.563765 1.074105 2.129537 6 7 8 9 10 6 C 0.000000 7 H 2.563765 0.000000 8 H 3.337049 2.428169 0.000000 9 H 2.108190 3.721898 3.134396 0.000000 10 H 1.075197 2.972254 4.020180 3.049515 0.000000 11 H 1.074105 2.538454 3.721898 2.428169 1.810171 12 H 2.414532 1.810171 3.049515 4.020180 2.189354 13 H 4.101992 4.249968 2.428169 3.721898 4.439521 14 H 3.464599 3.761885 3.049515 4.020180 3.367642 15 H 2.707310 4.439521 4.020180 3.049515 2.558856 16 H 3.377447 4.950351 3.721898 2.428169 3.761885 11 12 13 14 15 11 H 0.000000 12 H 2.972254 0.000000 13 H 4.950351 3.761885 0.000000 14 H 4.439521 2.558856 1.810171 0.000000 15 H 3.761885 3.367642 2.972254 2.189354 0.000000 16 H 4.249968 4.439521 2.538454 2.972254 1.810171 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 1.206297 1.067419 0.178873 2 6 0 0.000000 1.385987 -0.415521 3 6 0 -1.206297 1.067419 0.178873 4 6 0 -1.206297 -1.067419 0.178873 5 6 0 0.000000 -1.385987 -0.415521 6 6 0 1.206297 -1.067419 0.178873 7 1 0 2.124984 1.269227 -0.339769 8 1 0 0.000000 1.567198 -1.476280 9 1 0 0.000000 -1.567198 -1.476280 10 1 0 1.279428 -1.094677 1.251233 11 1 0 2.124984 -1.269227 -0.339769 12 1 0 1.279428 1.094677 1.251233 13 1 0 -2.124984 1.269227 -0.339769 14 1 0 -1.279428 1.094677 1.251233 15 1 0 -1.279428 -1.094677 1.251233 16 1 0 -2.124984 -1.269227 -0.339769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5328201 3.7739484 2.3870279 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 228.9642549657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) 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) = -231.602772436 A.U. after 9 cycles Convg = 0.3740D-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 0.000378149 0.000010683 -0.000207607 2 6 -0.000664567 0.001272905 -0.001342530 3 6 -0.000398487 -0.000001185 0.000165584 4 6 -0.000397465 -0.000016360 0.000167229 5 6 -0.000470603 -0.001606559 -0.001030448 6 6 0.000379171 -0.000004493 -0.000205962 7 1 0.000083406 0.000366134 -0.000266655 8 1 0.000103563 -0.000453850 0.000201089 9 1 0.000039585 0.000495924 0.000098151 10 1 0.000343259 -0.000025834 0.000687234 11 1 0.000135028 -0.000400219 -0.000183596 12 1 0.000326895 0.000217090 0.000660905 13 1 -0.000269333 0.000360744 -0.000097157 14 1 0.000306373 0.000216776 0.000670767 15 1 0.000322736 -0.000026147 0.000697095 16 1 -0.000217710 -0.000405610 -0.000014098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001606559 RMS 0.000504137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001002715 RMS 0.000309305 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 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00601 0.01425 0.01425 0.02003 0.02056 Eigenvalues --- 0.04136 0.04143 0.05314 0.05532 0.05824 Eigenvalues --- 0.06286 0.06454 0.06644 0.06794 0.06893 Eigenvalues --- 0.07521 0.07887 0.08195 0.08283 0.08691 Eigenvalues --- 0.09828 0.10486 0.14624 0.14986 0.15007 Eigenvalues --- 0.15906 0.19245 0.26811 0.35870 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36368 0.37031 0.38476 0.39357 0.41498 Eigenvalues --- 0.43177 0.458251000.000001000.000001000.00000 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: D18 D39 D19 D36 D15 1 0.21879 0.21879 0.21560 0.21560 0.21560 D40 D16 D37 D12 D38 1 0.21560 0.21242 0.21242 0.21102 0.21102 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06462 0.00310 0.00000 0.00601 2 R2 0.00417 0.00000 0.00000 0.01425 3 R3 0.00346 0.00000 0.00039 0.01425 4 R4 -0.06462 -0.00310 0.00014 0.02003 5 R5 0.00000 0.00000 0.00000 0.02056 6 R6 0.57934 0.00000 0.00000 0.04136 7 R7 -0.00417 0.00000 0.00000 0.04143 8 R8 -0.00346 0.00000 0.00000 0.05314 9 R9 -0.06462 0.00310 0.00000 0.05532 10 R10 -0.00346 0.00000 0.00032 0.05824 11 R11 -0.00417 0.00000 0.00000 0.06286 12 R12 0.06462 -0.00310 0.00000 0.06454 13 R13 0.00000 0.00000 0.00000 0.06644 14 R14 0.00346 0.00000 0.00039 0.06794 15 R15 0.00417 0.00000 0.00000 0.06893 16 R16 -0.57934 0.00000 -0.00011 0.07521 17 A1 -0.04557 -0.01149 0.00000 0.07887 18 A2 -0.02034 0.00992 0.00000 0.08195 19 A3 -0.01813 -0.00123 0.00000 0.08283 20 A4 0.00000 0.00000 0.00000 0.08691 21 A5 -0.01002 0.00458 0.00000 0.09828 22 A6 0.01002 -0.00458 0.00024 0.10486 23 A7 -0.10812 -0.00927 0.00159 0.14624 24 A8 0.04557 0.01149 0.00000 0.14986 25 A9 0.02034 -0.00992 0.00000 0.15007 26 A10 -0.04602 -0.01058 0.00000 0.15906 27 A11 -0.00904 0.01421 0.00000 0.19245 28 A12 0.01813 0.00123 0.00082 0.26811 29 A13 -0.10812 0.00927 0.00036 0.35870 30 A14 -0.00904 -0.01421 0.00000 0.36030 31 A15 -0.04602 0.01058 0.00000 0.36030 32 A16 0.02034 0.00992 0.00000 0.36030 33 A17 0.04557 -0.01149 0.00000 0.36062 34 A18 0.01813 -0.00123 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.01002 0.00458 0.00000 0.36368 37 A21 -0.01002 -0.00458 -0.00111 0.37031 38 A22 -0.02034 -0.00992 0.00117 0.38476 39 A23 -0.04557 0.01149 0.00000 0.39357 40 A24 -0.01813 0.00123 0.00000 0.41498 41 A25 0.10812 0.00927 0.00000 0.43177 42 A26 0.04602 0.01058 -0.00141 0.45825 43 A27 0.00904 -0.01421 0.000001000.00000 44 A28 0.10812 -0.00927 0.000001000.00000 45 A29 0.00904 0.01421 0.000001000.00000 46 A30 0.04602 -0.01058 0.000001000.00000 47 D1 0.16637 -0.08290 0.000001000.00000 48 D2 0.16436 -0.08198 0.000001000.00000 49 D3 -0.01378 -0.08905 0.000001000.00000 50 D4 -0.01579 -0.08813 0.000001000.00000 51 D5 0.05475 -0.09713 0.000001000.00000 52 D6 0.16637 -0.08290 0.000001000.00000 53 D7 -0.01378 -0.08905 0.000001000.00000 54 D8 0.05275 -0.09622 0.000001000.00000 55 D9 0.16436 -0.08198 0.000001000.00000 56 D10 -0.01579 -0.08813 0.000001000.00000 57 D11 0.00000 0.20324 0.000001000.00000 58 D12 0.00054 0.21102 0.000001000.00000 59 D13 0.01159 0.20783 0.000001000.00000 60 D14 -0.01159 0.20783 0.000001000.00000 61 D15 -0.01106 0.21560 0.000001000.00000 62 D16 0.00000 0.21242 0.000001000.00000 63 D17 -0.00054 0.21102 0.000001000.00000 64 D18 0.00000 0.21879 0.000001000.00000 65 D19 0.01106 0.21560 0.000001000.00000 66 D20 -0.05475 -0.09713 0.000001000.00000 67 D21 -0.05275 -0.09622 0.000001000.00000 68 D22 0.01378 -0.08905 0.000001000.00000 69 D23 0.01579 -0.08813 0.000001000.00000 70 D24 -0.16637 -0.08290 0.000001000.00000 71 D25 -0.16436 -0.08198 0.000001000.00000 72 D26 0.01378 -0.08905 0.000001000.00000 73 D27 -0.16637 -0.08290 0.000001000.00000 74 D28 0.01579 -0.08813 0.000001000.00000 75 D29 -0.16436 -0.08198 0.000001000.00000 76 D30 0.05475 -0.09713 0.000001000.00000 77 D31 0.05275 -0.09622 0.000001000.00000 78 D32 0.00000 0.20324 0.000001000.00000 79 D33 0.00054 0.21102 0.000001000.00000 80 D34 0.01159 0.20783 0.000001000.00000 81 D35 -0.01159 0.20783 0.000001000.00000 82 D36 -0.01106 0.21560 0.000001000.00000 83 D37 0.00000 0.21242 0.000001000.00000 84 D38 -0.00054 0.21102 0.000001000.00000 85 D39 0.00000 0.21879 0.000001000.00000 86 D40 0.01106 0.21560 0.000001000.00000 87 D41 -0.05475 -0.09713 0.000001000.00000 88 D42 -0.05275 -0.09622 0.000001000.00000 RFO step: Lambda0=6.008976848D-03 Lambda=-4.76309124D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00302063 RMS(Int)= 0.00000568 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 ClnCor: largest displacement from symmetrization is 5.14D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61161 -0.00069 0.00000 -0.00181 -0.00183 2.60978 R2 2.02976 -0.00017 0.00000 -0.00043 -0.00043 2.02934 R3 2.03183 -0.00075 0.00000 -0.00188 -0.00166 2.03017 R4 2.61161 -0.00069 0.00000 -0.00181 -0.00183 2.60978 R5 2.03358 0.00008 0.00000 0.00080 0.00080 2.03438 R6 4.03426 0.00100 0.00000 0.01179 0.01181 4.04607 R7 2.02976 -0.00017 0.00000 -0.00043 -0.00043 2.02934 R8 2.03183 -0.00075 0.00000 -0.00188 -0.00166 2.03017 R9 2.61161 -0.00069 0.00000 -0.00181 -0.00183 2.60978 R10 2.03183 -0.00075 0.00000 -0.00188 -0.00166 2.03017 R11 2.02976 -0.00017 0.00000 -0.00043 -0.00043 2.02934 R12 2.61161 -0.00069 0.00000 -0.00181 -0.00183 2.60978 R13 2.03358 0.00008 0.00000 0.00080 0.00080 2.03438 R14 2.03183 -0.00075 0.00000 -0.00188 -0.00166 2.03017 R15 2.02976 -0.00017 0.00000 -0.00043 -0.00043 2.02934 R16 4.03426 0.00100 0.00000 0.01179 0.01181 4.04607 A1 2.08929 -0.00015 0.00000 -0.00049 -0.00049 2.08880 A2 2.07429 -0.00002 0.00000 0.00077 0.00064 2.07492 A3 2.00275 -0.00002 0.00000 -0.00057 -0.00037 2.00238 A4 2.12206 0.00007 0.00000 -0.00104 -0.00096 2.12110 A5 2.05191 -0.00008 0.00000 -0.00034 -0.00039 2.05152 A6 2.05191 -0.00008 0.00000 -0.00034 -0.00039 2.05152 A7 1.80340 0.00013 0.00000 -0.00031 -0.00031 1.80309 A8 2.08929 -0.00015 0.00000 -0.00047 -0.00049 2.08880 A9 2.07429 -0.00002 0.00000 0.00076 0.00064 2.07492 A10 1.75980 0.00029 0.00000 0.00154 0.00152 1.76132 A11 1.59615 -0.00006 0.00000 -0.00066 -0.00074 1.59541 A12 2.00275 -0.00002 0.00000 -0.00057 -0.00037 2.00238 A13 1.80340 0.00013 0.00000 -0.00030 -0.00031 1.80309 A14 1.59615 -0.00006 0.00000 -0.00068 -0.00074 1.59541 A15 1.75980 0.00029 0.00000 0.00156 0.00152 1.76132 A16 2.07429 -0.00002 0.00000 0.00077 0.00064 2.07492 A17 2.08929 -0.00015 0.00000 -0.00049 -0.00049 2.08880 A18 2.00275 -0.00002 0.00000 -0.00057 -0.00037 2.00238 A19 2.12206 0.00007 0.00000 -0.00104 -0.00096 2.12110 A20 2.05191 -0.00008 0.00000 -0.00034 -0.00039 2.05152 A21 2.05191 -0.00008 0.00000 -0.00034 -0.00039 2.05152 A22 2.07429 -0.00002 0.00000 0.00076 0.00064 2.07492 A23 2.08929 -0.00015 0.00000 -0.00047 -0.00049 2.08880 A24 2.00275 -0.00002 0.00000 -0.00057 -0.00037 2.00238 A25 1.80340 0.00013 0.00000 -0.00030 -0.00031 1.80309 A26 1.75980 0.00029 0.00000 0.00156 0.00152 1.76132 A27 1.59615 -0.00006 0.00000 -0.00068 -0.00074 1.59541 A28 1.80340 0.00013 0.00000 -0.00031 -0.00031 1.80309 A29 1.59615 -0.00006 0.00000 -0.00066 -0.00074 1.59541 A30 1.75980 0.00029 0.00000 0.00154 0.00152 1.76132 D1 3.06958 0.00007 0.00000 0.00264 0.00260 3.07218 D2 0.29394 0.00041 0.00000 0.00799 0.00798 0.30192 D3 -0.59850 -0.00032 0.00000 0.00188 0.00202 -0.59648 D4 2.90906 0.00001 0.00000 0.00723 0.00739 2.91645 D5 -1.13323 0.00032 0.00000 -0.00127 -0.00117 -1.13440 D6 -3.06958 -0.00007 0.00000 -0.00274 -0.00260 -3.07218 D7 0.59850 0.00032 0.00000 -0.00199 -0.00202 0.59648 D8 1.64241 -0.00002 0.00000 -0.00661 -0.00654 1.63586 D9 -0.29394 -0.00041 0.00000 -0.00809 -0.00798 -0.30192 D10 -2.90906 -0.00001 0.00000 -0.00734 -0.00739 -2.91645 D11 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 D12 2.09671 -0.00001 0.00000 0.00068 0.00040 2.09711 D13 -2.16983 -0.00001 0.00000 0.00013 0.00003 -2.16979 D14 2.16983 0.00001 0.00000 0.00013 -0.00003 2.16979 D15 -2.01665 -0.00001 0.00000 0.00068 0.00037 -2.01628 D16 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 D17 -2.09671 0.00001 0.00000 -0.00042 -0.00040 -2.09711 D18 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 D19 2.01665 0.00001 0.00000 -0.00041 -0.00037 2.01628 D20 1.13323 -0.00032 0.00000 0.00115 0.00117 1.13440 D21 -1.64241 0.00002 0.00000 0.00649 0.00654 -1.63586 D22 -0.59850 -0.00032 0.00000 0.00188 0.00202 -0.59648 D23 2.90906 0.00001 0.00000 0.00723 0.00739 2.91645 D24 3.06958 0.00007 0.00000 0.00264 0.00260 3.07218 D25 0.29394 0.00041 0.00000 0.00799 0.00798 0.30192 D26 0.59850 0.00032 0.00000 -0.00199 -0.00202 0.59648 D27 -3.06958 -0.00007 0.00000 -0.00274 -0.00260 -3.07218 D28 -2.90906 -0.00001 0.00000 -0.00734 -0.00739 -2.91645 D29 -0.29394 -0.00041 0.00000 -0.00809 -0.00798 -0.30192 D30 1.13323 -0.00032 0.00000 0.00115 0.00117 1.13440 D31 -1.64241 0.00002 0.00000 0.00649 0.00654 -1.63586 D32 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 D33 -2.09671 0.00001 0.00000 -0.00042 -0.00040 -2.09711 D34 2.16983 0.00001 0.00000 0.00013 -0.00003 2.16979 D35 -2.16983 -0.00001 0.00000 0.00013 0.00003 -2.16979 D36 2.01665 0.00001 0.00000 -0.00041 -0.00037 2.01628 D37 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 D38 2.09671 -0.00001 0.00000 0.00068 0.00040 2.09711 D39 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 D40 -2.01665 -0.00001 0.00000 0.00068 0.00037 -2.01628 D41 -1.13323 0.00032 0.00000 -0.00127 -0.00117 -1.13440 D42 1.64241 -0.00002 0.00000 -0.00661 -0.00654 1.63586 Item Value Threshold Converged? Maximum Force 0.001003 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.009077 0.001800 NO RMS Displacement 0.003003 0.001200 NO Predicted change in Energy=-2.377328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998846 0.426404 2.396215 2 6 0 -1.679303 0.833225 2.372476 3 6 0 -0.826596 0.459599 1.352401 4 6 0 -0.683530 -1.664269 1.582589 5 6 0 -1.493749 -1.921387 2.671026 6 6 0 -2.855780 -1.697463 2.626404 7 1 0 -3.618633 0.680633 3.235527 8 1 0 -1.236247 1.140483 3.304277 9 1 0 -1.027307 -1.961321 3.640456 10 1 0 -3.378316 -1.859530 1.701820 11 1 0 -3.448390 -1.846689 3.509443 12 1 0 -3.524916 0.316803 1.465945 13 1 0 0.209341 0.739129 1.396100 14 1 0 -1.221520 0.352002 0.359112 15 1 0 -1.074920 -1.824332 0.594987 16 1 0 0.379585 -1.788193 1.670016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381036 0.000000 3 C 2.410253 1.381036 0.000000 4 C 3.223909 2.802314 2.141090 0.000000 5 C 2.802314 2.776950 2.802314 1.381036 0.000000 6 C 2.141090 2.802314 3.223909 2.410253 1.381036 7 H 1.073878 2.128178 3.374980 4.104339 3.406509 8 H 2.107424 1.076549 2.107424 3.337115 3.137254 9 H 3.337115 3.137254 3.337115 2.107424 1.076549 10 H 2.419024 3.253822 3.465794 2.704480 2.120089 11 H 2.570665 3.406509 4.104339 3.374980 2.128178 12 H 1.074320 2.120089 2.704480 3.465794 3.253822 13 H 3.374980 2.128178 1.073878 2.570665 3.406509 14 H 2.704480 2.120089 1.074320 2.419024 3.253822 15 H 3.465794 3.253822 2.419024 1.074320 2.120089 16 H 4.104339 3.406509 2.570665 1.073878 2.128178 6 7 8 9 10 6 C 0.000000 7 H 2.570665 0.000000 8 H 3.337115 2.427334 0.000000 9 H 2.107424 3.722749 3.126957 0.000000 10 H 1.074320 2.976985 4.019503 3.048920 0.000000 11 H 1.073878 2.547817 3.722749 2.427334 1.809026 12 H 2.419024 1.809026 3.048920 4.019503 2.193982 13 H 4.104339 4.247388 2.427334 3.722749 4.440471 14 H 3.465794 3.758712 3.048920 4.019503 3.368309 15 H 2.704480 4.440471 4.019503 3.048920 2.555769 16 H 3.374980 4.952946 3.722749 2.427334 3.758712 11 12 13 14 15 11 H 0.000000 12 H 2.976985 0.000000 13 H 4.952946 3.758712 0.000000 14 H 4.440471 2.555769 1.809026 0.000000 15 H 3.758712 3.368309 2.976985 2.193982 0.000000 16 H 4.247388 4.440471 2.547817 2.976985 1.809026 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 1.205126 1.070545 0.179074 2 6 0 0.000000 1.388475 -0.415780 3 6 0 -1.205126 1.070545 0.179074 4 6 0 -1.205126 -1.070545 0.179074 5 6 0 0.000000 -1.388475 -0.415780 6 6 0 1.205126 -1.070545 0.179074 7 1 0 2.123694 1.273909 -0.338701 8 1 0 0.000000 1.563478 -1.478009 9 1 0 0.000000 -1.563478 -1.478009 10 1 0 1.277884 -1.096991 1.250601 11 1 0 2.123694 -1.273909 -0.338701 12 1 0 1.277884 1.096991 1.250601 13 1 0 -2.123694 1.273909 -0.338701 14 1 0 -1.277884 1.096991 1.250601 15 1 0 -1.277884 -1.096991 1.250601 16 1 0 -2.123694 -1.273909 -0.338701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5394905 3.7587610 2.3829991 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 228.8922887525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) = -231.602795175 A.U. after 8 cycles Convg = 0.7153D-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 -0.000327578 -0.000215583 0.000464009 2 6 -0.000184601 0.000334890 -0.000373517 3 6 0.000572143 -0.000201834 0.000031673 4 6 0.000539823 0.000277967 -0.000020328 5 6 -0.000133192 -0.000428297 -0.000290801 6 6 -0.000359898 0.000264218 0.000412008 7 1 -0.000061774 0.000124633 -0.000044437 8 1 -0.000083725 -0.000072587 -0.000176546 9 1 -0.000090063 0.000021506 -0.000186744 10 1 0.000052853 -0.000055436 0.000082754 11 1 -0.000044062 -0.000138306 -0.000015939 12 1 0.000043843 0.000078316 0.000068257 13 1 0.000000797 0.000125589 -0.000074504 14 1 0.000023958 0.000078012 0.000077813 15 1 0.000032968 -0.000055740 0.000092309 16 1 0.000018508 -0.000137350 -0.000046006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572143 RMS 0.000217509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000599634 RMS 0.000158335 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 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00599 0.01427 0.01429 0.02060 0.02176 Eigenvalues --- 0.04135 0.04141 0.05312 0.05534 0.05703 Eigenvalues --- 0.06292 0.06459 0.06638 0.06894 0.06935 Eigenvalues --- 0.07494 0.07880 0.08190 0.08282 0.08694 Eigenvalues --- 0.09827 0.10537 0.13263 0.14958 0.14980 Eigenvalues --- 0.15898 0.19234 0.25885 0.35866 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36368 0.36868 0.38784 0.39376 0.41499 Eigenvalues --- 0.43177 0.458551000.000001000.000001000.00000 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: D39 D18 D40 D15 D36 1 0.21888 0.21888 0.21567 0.21567 0.21567 D19 D37 D16 D38 D12 1 0.21567 0.21246 0.21246 0.21116 0.21116 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06465 0.00309 0.00000 0.00599 2 R2 0.00417 0.00000 0.00000 0.01427 3 R3 0.00346 0.00000 0.00003 0.01429 4 R4 -0.06465 -0.00309 0.00000 0.02060 5 R5 0.00000 0.00000 0.00001 0.02176 6 R6 0.57926 0.00000 0.00000 0.04135 7 R7 -0.00417 0.00000 0.00000 0.04141 8 R8 -0.00346 0.00000 0.00000 0.05312 9 R9 -0.06465 0.00309 0.00000 0.05534 10 R10 -0.00346 0.00000 0.00027 0.05703 11 R11 -0.00417 0.00000 0.00000 0.06292 12 R12 0.06465 -0.00309 0.00000 0.06459 13 R13 0.00000 0.00000 0.00000 0.06638 14 R14 0.00346 0.00000 0.00000 0.06894 15 R15 0.00417 0.00000 0.00006 0.06935 16 R16 -0.57926 0.00000 -0.00012 0.07494 17 A1 -0.04568 -0.01144 0.00000 0.07880 18 A2 -0.02031 0.00988 0.00000 0.08190 19 A3 -0.01814 -0.00123 0.00000 0.08282 20 A4 0.00000 0.00000 0.00000 0.08694 21 A5 -0.00999 0.00464 0.00000 0.09827 22 A6 0.00999 -0.00464 -0.00005 0.10537 23 A7 -0.10818 -0.00926 0.00030 0.13263 24 A8 0.04568 0.01144 0.00000 0.14958 25 A9 0.02031 -0.00988 0.00000 0.14980 26 A10 -0.04597 -0.01057 0.00000 0.15898 27 A11 -0.00904 0.01422 0.00000 0.19234 28 A12 0.01814 0.00123 0.00110 0.25885 29 A13 -0.10818 0.00926 0.00016 0.35866 30 A14 -0.00904 -0.01422 0.00000 0.36030 31 A15 -0.04597 0.01057 0.00000 0.36030 32 A16 0.02031 0.00988 0.00000 0.36030 33 A17 0.04568 -0.01144 0.00000 0.36062 34 A18 0.01814 -0.00123 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.00999 0.00464 0.00000 0.36368 37 A21 -0.00999 -0.00464 -0.00040 0.36868 38 A22 -0.02031 -0.00988 -0.00035 0.38784 39 A23 -0.04568 0.01144 0.00000 0.39376 40 A24 -0.01814 0.00123 0.00000 0.41499 41 A25 0.10818 0.00926 0.00000 0.43177 42 A26 0.04597 0.01057 0.00072 0.45855 43 A27 0.00904 -0.01422 0.000001000.00000 44 A28 0.10818 -0.00926 0.000001000.00000 45 A29 0.00904 0.01422 0.000001000.00000 46 A30 0.04597 -0.01057 0.000001000.00000 47 D1 0.16638 -0.08272 0.000001000.00000 48 D2 0.16435 -0.08178 0.000001000.00000 49 D3 -0.01378 -0.08885 0.000001000.00000 50 D4 -0.01580 -0.08791 0.000001000.00000 51 D5 0.05487 -0.09697 0.000001000.00000 52 D6 0.16638 -0.08272 0.000001000.00000 53 D7 -0.01378 -0.08885 0.000001000.00000 54 D8 0.05284 -0.09602 0.000001000.00000 55 D9 0.16435 -0.08178 0.000001000.00000 56 D10 -0.01580 -0.08791 0.000001000.00000 57 D11 0.00000 0.20343 0.000001000.00000 58 D12 0.00059 0.21116 0.000001000.00000 59 D13 0.01166 0.20795 0.000001000.00000 60 D14 -0.01166 0.20795 0.000001000.00000 61 D15 -0.01107 0.21567 0.000001000.00000 62 D16 0.00000 0.21246 0.000001000.00000 63 D17 -0.00059 0.21116 0.000001000.00000 64 D18 0.00000 0.21888 0.000001000.00000 65 D19 0.01107 0.21567 0.000001000.00000 66 D20 -0.05487 -0.09697 0.000001000.00000 67 D21 -0.05284 -0.09602 0.000001000.00000 68 D22 0.01378 -0.08885 0.000001000.00000 69 D23 0.01580 -0.08791 0.000001000.00000 70 D24 -0.16638 -0.08272 0.000001000.00000 71 D25 -0.16435 -0.08178 0.000001000.00000 72 D26 0.01378 -0.08885 0.000001000.00000 73 D27 -0.16638 -0.08272 0.000001000.00000 74 D28 0.01580 -0.08791 0.000001000.00000 75 D29 -0.16435 -0.08178 0.000001000.00000 76 D30 0.05487 -0.09697 0.000001000.00000 77 D31 0.05284 -0.09602 0.000001000.00000 78 D32 0.00000 0.20343 0.000001000.00000 79 D33 0.00059 0.21116 0.000001000.00000 80 D34 0.01166 0.20795 0.000001000.00000 81 D35 -0.01166 0.20795 0.000001000.00000 82 D36 -0.01107 0.21567 0.000001000.00000 83 D37 0.00000 0.21246 0.000001000.00000 84 D38 -0.00059 0.21116 0.000001000.00000 85 D39 0.00000 0.21888 0.000001000.00000 86 D40 0.01107 0.21567 0.000001000.00000 87 D41 -0.05487 -0.09697 0.000001000.00000 88 D42 -0.05284 -0.09602 0.000001000.00000 RFO step: Lambda0=5.994051866D-03 Lambda=-8.85471638D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154830 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 3.25D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60978 0.00037 0.00000 0.00085 0.00087 2.61065 R2 2.02934 0.00003 0.00000 0.00010 0.00010 2.02944 R3 2.03017 -0.00009 0.00000 -0.00033 -0.00047 2.02971 R4 2.60978 0.00037 0.00000 0.00086 0.00087 2.61065 R5 2.03438 -0.00021 0.00000 -0.00035 -0.00035 2.03403 R6 4.04607 0.00013 0.00000 0.00136 0.00134 4.04741 R7 2.02934 0.00003 0.00000 0.00010 0.00010 2.02944 R8 2.03017 -0.00009 0.00000 -0.00033 -0.00047 2.02971 R9 2.60978 0.00037 0.00000 0.00085 0.00087 2.61065 R10 2.03017 -0.00009 0.00000 -0.00033 -0.00047 2.02971 R11 2.02934 0.00003 0.00000 0.00010 0.00010 2.02944 R12 2.60978 0.00037 0.00000 0.00086 0.00087 2.61065 R13 2.03438 -0.00021 0.00000 -0.00035 -0.00035 2.03403 R14 2.03017 -0.00009 0.00000 -0.00033 -0.00047 2.02971 R15 2.02934 0.00003 0.00000 0.00010 0.00010 2.02944 R16 4.04607 0.00013 0.00000 0.00136 0.00134 4.04741 A1 2.08880 0.00001 0.00000 0.00024 0.00024 2.08904 A2 2.07492 -0.00003 0.00000 0.00031 0.00040 2.07532 A3 2.00238 -0.00002 0.00000 -0.00088 -0.00100 2.00138 A4 2.12110 0.00060 0.00000 0.00235 0.00230 2.12341 A5 2.05152 -0.00030 0.00000 -0.00123 -0.00120 2.05032 A6 2.05152 -0.00030 0.00000 -0.00123 -0.00120 2.05032 A7 1.80309 -0.00007 0.00000 -0.00012 -0.00012 1.80297 A8 2.08880 0.00001 0.00000 0.00023 0.00024 2.08904 A9 2.07492 -0.00003 0.00000 0.00032 0.00040 2.07532 A10 1.76132 0.00018 0.00000 0.00137 0.00139 1.76271 A11 1.59541 -0.00002 0.00000 -0.00068 -0.00063 1.59478 A12 2.00238 -0.00002 0.00000 -0.00088 -0.00100 2.00138 A13 1.80309 -0.00007 0.00000 -0.00013 -0.00012 1.80297 A14 1.59541 -0.00002 0.00000 -0.00067 -0.00063 1.59478 A15 1.76132 0.00018 0.00000 0.00136 0.00139 1.76271 A16 2.07492 -0.00003 0.00000 0.00031 0.00040 2.07532 A17 2.08880 0.00001 0.00000 0.00024 0.00024 2.08904 A18 2.00238 -0.00002 0.00000 -0.00088 -0.00100 2.00138 A19 2.12110 0.00060 0.00000 0.00235 0.00230 2.12341 A20 2.05152 -0.00030 0.00000 -0.00123 -0.00120 2.05032 A21 2.05152 -0.00030 0.00000 -0.00123 -0.00120 2.05032 A22 2.07492 -0.00003 0.00000 0.00032 0.00040 2.07532 A23 2.08880 0.00001 0.00000 0.00023 0.00024 2.08904 A24 2.00238 -0.00002 0.00000 -0.00088 -0.00100 2.00138 A25 1.80309 -0.00007 0.00000 -0.00013 -0.00012 1.80297 A26 1.76132 0.00018 0.00000 0.00136 0.00139 1.76271 A27 1.59541 -0.00002 0.00000 -0.00067 -0.00063 1.59478 A28 1.80309 -0.00007 0.00000 -0.00012 -0.00012 1.80297 A29 1.59541 -0.00002 0.00000 -0.00068 -0.00063 1.59478 A30 1.76132 0.00018 0.00000 0.00137 0.00139 1.76271 D1 3.07218 0.00000 0.00000 0.00073 0.00075 3.07293 D2 0.30192 0.00008 0.00000 0.00133 0.00134 0.30326 D3 -0.59648 -0.00011 0.00000 -0.00022 -0.00031 -0.59678 D4 2.91645 -0.00002 0.00000 0.00039 0.00028 2.91673 D5 -1.13440 0.00018 0.00000 0.00106 0.00100 -1.13339 D6 -3.07218 0.00000 0.00000 -0.00066 -0.00075 -3.07293 D7 0.59648 0.00011 0.00000 0.00029 0.00031 0.59678 D8 1.63586 0.00009 0.00000 0.00046 0.00041 1.63628 D9 -0.30192 -0.00008 0.00000 -0.00127 -0.00134 -0.30326 D10 -2.91645 0.00002 0.00000 -0.00032 -0.00028 -2.91673 D11 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00000 D12 2.09711 -0.00005 0.00000 0.00003 0.00021 2.09732 D13 -2.16979 -0.00005 0.00000 -0.00086 -0.00080 -2.17059 D14 2.16979 0.00005 0.00000 0.00070 0.00080 2.17059 D15 -2.01628 0.00001 0.00000 0.00081 0.00101 -2.01528 D16 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00000 D17 -2.09711 0.00005 0.00000 -0.00020 -0.00021 -2.09732 D18 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 D19 2.01628 -0.00001 0.00000 -0.00098 -0.00101 2.01528 D20 1.13440 -0.00018 0.00000 -0.00099 -0.00100 1.13339 D21 -1.63586 -0.00009 0.00000 -0.00038 -0.00041 -1.63628 D22 -0.59648 -0.00011 0.00000 -0.00022 -0.00031 -0.59678 D23 2.91645 -0.00002 0.00000 0.00039 0.00028 2.91673 D24 3.07218 0.00000 0.00000 0.00073 0.00075 3.07293 D25 0.30192 0.00008 0.00000 0.00133 0.00134 0.30326 D26 0.59648 0.00011 0.00000 0.00029 0.00031 0.59678 D27 -3.07218 0.00000 0.00000 -0.00066 -0.00075 -3.07293 D28 -2.91645 0.00002 0.00000 -0.00032 -0.00028 -2.91673 D29 -0.30192 -0.00008 0.00000 -0.00127 -0.00134 -0.30326 D30 1.13440 -0.00018 0.00000 -0.00099 -0.00100 1.13339 D31 -1.63586 -0.00009 0.00000 -0.00038 -0.00041 -1.63628 D32 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00000 D33 -2.09711 0.00005 0.00000 -0.00020 -0.00021 -2.09732 D34 2.16979 0.00005 0.00000 0.00070 0.00080 2.17059 D35 -2.16979 -0.00005 0.00000 -0.00086 -0.00080 -2.17059 D36 2.01628 -0.00001 0.00000 -0.00098 -0.00101 2.01528 D37 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00000 D38 2.09711 -0.00005 0.00000 0.00003 0.00021 2.09732 D39 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 D40 -2.01628 0.00001 0.00000 0.00081 0.00101 -2.01528 D41 -1.13440 0.00018 0.00000 0.00106 0.00100 -1.13339 D42 1.63586 0.00009 0.00000 0.00046 0.00041 1.63628 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.005083 0.001800 NO RMS Displacement 0.001561 0.001200 NO Predicted change in Energy=-4.402240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999860 0.426760 2.396838 2 6 0 -1.679801 0.833375 2.371445 3 6 0 -0.825486 0.459987 1.352003 4 6 0 -0.682373 -1.664582 1.582268 5 6 0 -1.494208 -1.921818 2.670058 6 6 0 -2.856746 -1.697809 2.627103 7 1 0 -3.619228 0.682493 3.236070 8 1 0 -1.236836 1.140675 3.303059 9 1 0 -1.027847 -1.961845 3.639316 10 1 0 -3.380574 -1.859175 1.703414 11 1 0 -3.448740 -1.848453 3.510379 12 1 0 -3.527130 0.316500 1.467610 13 1 0 0.210090 0.741010 1.395998 14 1 0 -1.218830 0.351774 0.358420 15 1 0 -1.072274 -1.823902 0.594224 16 1 0 0.380578 -1.789936 1.670307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381497 0.000000 3 C 2.412610 1.381497 0.000000 4 C 3.226141 2.803115 2.141798 0.000000 5 C 2.803115 2.777535 2.803115 1.381497 0.000000 6 C 2.141798 2.803115 3.226141 2.412610 1.381497 7 H 1.073931 2.128783 3.377012 4.107182 3.408594 8 H 2.106932 1.076363 2.106932 3.337367 3.137801 9 H 3.337367 3.137801 3.337367 2.106932 1.076363 10 H 2.418942 3.254031 3.468498 2.707921 2.120542 11 H 2.572559 3.408594 4.107182 3.377012 2.128783 12 H 1.074074 2.120542 2.707921 3.468498 3.254031 13 H 3.377012 2.128783 1.073931 2.572559 3.408594 14 H 2.707921 2.120542 1.074074 2.418942 3.254031 15 H 3.468498 3.254031 2.418942 1.074074 2.120542 16 H 4.107182 3.408594 2.572559 1.073931 2.128783 6 7 8 9 10 6 C 0.000000 7 H 2.572559 0.000000 8 H 3.337367 2.426975 0.000000 9 H 2.106932 3.724297 3.127678 0.000000 10 H 1.074074 2.977595 4.019151 3.048538 0.000000 11 H 1.073931 2.551470 3.724297 2.426975 1.808282 12 H 2.418942 1.808282 3.048538 4.019151 2.193319 13 H 4.107182 4.248878 2.426975 3.724297 4.443911 14 H 3.468498 3.761935 3.048538 4.019151 3.372009 15 H 2.707921 4.443911 4.019151 3.048538 2.561210 16 H 3.377012 4.956104 3.724297 2.426975 3.761935 11 12 13 14 15 11 H 0.000000 12 H 2.977595 0.000000 13 H 4.956104 3.761935 0.000000 14 H 4.443911 2.561210 1.808282 0.000000 15 H 3.761935 3.372009 2.977595 2.193319 0.000000 16 H 4.248878 4.443911 2.551470 2.977595 1.808282 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 1.206305 1.070899 0.178729 2 6 0 0.000000 1.388768 -0.414839 3 6 0 -1.206305 1.070899 0.178729 4 6 0 -1.206305 -1.070899 0.178729 5 6 0 0.000000 -1.388768 -0.414839 6 6 0 1.206305 -1.070899 0.178729 7 1 0 2.124439 1.275735 -0.339344 8 1 0 0.000000 1.563839 -1.476868 9 1 0 0.000000 -1.563839 -1.476868 10 1 0 1.280605 -1.096659 1.249920 11 1 0 2.124439 -1.275735 -0.339344 12 1 0 1.280605 1.096659 1.249920 13 1 0 -2.124439 1.275735 -0.339344 14 1 0 -1.280605 1.096659 1.249920 15 1 0 -1.280605 -1.096659 1.249920 16 1 0 -2.124439 -1.275735 -0.339344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5337614 3.7577148 2.3801800 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 228.8144414301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) = -231.602799643 A.U. after 8 cycles Convg = 0.2934D-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 0.000182025 -0.000177295 0.000271137 2 6 -0.000210135 0.000184864 -0.000431426 3 6 0.000102377 -0.000178512 0.000309409 4 6 0.000073354 0.000252357 0.000262711 5 6 -0.000177554 -0.000298815 -0.000379004 6 6 0.000153001 0.000253574 0.000224438 7 1 0.000078109 0.000060484 0.000023564 8 1 -0.000018353 0.000031286 -0.000037200 9 1 -0.000013508 -0.000040651 -0.000029403 10 1 0.000029866 -0.000089072 -0.000130712 11 1 0.000085091 -0.000043165 0.000034798 12 1 0.000019670 0.000062297 -0.000147118 13 1 -0.000031888 0.000058803 0.000076420 14 1 -0.000128673 0.000060030 -0.000075836 15 1 -0.000118477 -0.000091338 -0.000059430 16 1 -0.000024906 -0.000044846 0.000087654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431426 RMS 0.000160179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000236778 RMS 0.000076844 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 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00600 0.01427 0.01778 0.02060 0.02210 Eigenvalues --- 0.04127 0.04140 0.04725 0.05309 0.05535 Eigenvalues --- 0.06295 0.06460 0.06638 0.06894 0.07178 Eigenvalues --- 0.07434 0.07875 0.08187 0.08283 0.08699 Eigenvalues --- 0.09829 0.10571 0.11368 0.14960 0.14982 Eigenvalues --- 0.15894 0.19247 0.23833 0.35945 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36368 0.36801 0.38523 0.39374 0.41507 Eigenvalues --- 0.43179 0.500041000.000001000.000001000.00000 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: D18 D39 D19 D36 D15 1 0.21888 0.21888 0.21565 0.21565 0.21565 D40 D16 D37 D12 D38 1 0.21565 0.21242 0.21242 0.21115 0.21115 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06463 0.00308 0.00000 0.00600 2 R2 0.00417 0.00000 0.00000 0.01427 3 R3 0.00346 0.00000 0.00005 0.01778 4 R4 -0.06463 -0.00308 0.00000 0.02060 5 R5 0.00000 0.00000 -0.00014 0.02210 6 R6 0.57936 0.00000 0.00000 0.04127 7 R7 -0.00417 0.00000 0.00000 0.04140 8 R8 -0.00346 0.00000 0.00015 0.04725 9 R9 -0.06463 0.00308 0.00000 0.05309 10 R10 -0.00346 0.00000 0.00000 0.05535 11 R11 -0.00417 0.00000 0.00000 0.06295 12 R12 0.06463 -0.00308 0.00000 0.06460 13 R13 0.00000 0.00000 0.00000 0.06638 14 R14 0.00346 0.00000 0.00000 0.06894 15 R15 0.00417 0.00000 0.00000 0.07178 16 R16 -0.57936 0.00000 -0.00004 0.07434 17 A1 -0.04581 -0.01143 0.00000 0.07875 18 A2 -0.02029 0.00989 0.00000 0.08187 19 A3 -0.01814 -0.00123 0.00000 0.08283 20 A4 0.00000 0.00000 0.00000 0.08699 21 A5 -0.00994 0.00463 0.00000 0.09829 22 A6 0.00994 -0.00463 -0.00006 0.10571 23 A7 -0.10817 -0.00922 0.00037 0.11368 24 A8 0.04581 0.01143 0.00000 0.14960 25 A9 0.02029 -0.00989 0.00000 0.14982 26 A10 -0.04604 -0.01057 0.00000 0.15894 27 A11 -0.00891 0.01422 0.00000 0.19247 28 A12 0.01814 0.00123 0.00016 0.23833 29 A13 -0.10817 0.00922 -0.00006 0.35945 30 A14 -0.00891 -0.01422 0.00000 0.36030 31 A15 -0.04604 0.01057 0.00000 0.36030 32 A16 0.02029 0.00989 0.00000 0.36030 33 A17 0.04581 -0.01143 0.00000 0.36062 34 A18 0.01814 -0.00123 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.00994 0.00463 0.00000 0.36368 37 A21 -0.00994 -0.00463 0.00001 0.36801 38 A22 -0.02029 -0.00989 0.00019 0.38523 39 A23 -0.04581 0.01143 0.00000 0.39374 40 A24 -0.01814 0.00123 0.00000 0.41507 41 A25 0.10817 0.00922 0.00000 0.43179 42 A26 0.04604 0.01057 -0.00052 0.50004 43 A27 0.00891 -0.01422 0.000001000.00000 44 A28 0.10817 -0.00922 0.000001000.00000 45 A29 0.00891 0.01422 0.000001000.00000 46 A30 0.04604 -0.01057 0.000001000.00000 47 D1 0.16631 -0.08279 0.000001000.00000 48 D2 0.16430 -0.08185 0.000001000.00000 49 D3 -0.01384 -0.08885 0.000001000.00000 50 D4 -0.01586 -0.08791 0.000001000.00000 51 D5 0.05469 -0.09701 0.000001000.00000 52 D6 0.16631 -0.08279 0.000001000.00000 53 D7 -0.01384 -0.08885 0.000001000.00000 54 D8 0.05268 -0.09607 0.000001000.00000 55 D9 0.16430 -0.08185 0.000001000.00000 56 D10 -0.01586 -0.08791 0.000001000.00000 57 D11 0.00000 0.20342 0.000001000.00000 58 D12 0.00069 0.21115 0.000001000.00000 59 D13 0.01179 0.20792 0.000001000.00000 60 D14 -0.01179 0.20792 0.000001000.00000 61 D15 -0.01110 0.21565 0.000001000.00000 62 D16 0.00000 0.21242 0.000001000.00000 63 D17 -0.00069 0.21115 0.000001000.00000 64 D18 0.00000 0.21888 0.000001000.00000 65 D19 0.01110 0.21565 0.000001000.00000 66 D20 -0.05469 -0.09701 0.000001000.00000 67 D21 -0.05268 -0.09607 0.000001000.00000 68 D22 0.01384 -0.08885 0.000001000.00000 69 D23 0.01586 -0.08791 0.000001000.00000 70 D24 -0.16631 -0.08279 0.000001000.00000 71 D25 -0.16430 -0.08185 0.000001000.00000 72 D26 0.01384 -0.08885 0.000001000.00000 73 D27 -0.16631 -0.08279 0.000001000.00000 74 D28 0.01586 -0.08791 0.000001000.00000 75 D29 -0.16430 -0.08185 0.000001000.00000 76 D30 0.05469 -0.09701 0.000001000.00000 77 D31 0.05268 -0.09607 0.000001000.00000 78 D32 0.00000 0.20342 0.000001000.00000 79 D33 0.00069 0.21115 0.000001000.00000 80 D34 0.01179 0.20792 0.000001000.00000 81 D35 -0.01179 0.20792 0.000001000.00000 82 D36 -0.01110 0.21565 0.000001000.00000 83 D37 0.00000 0.21242 0.000001000.00000 84 D38 -0.00069 0.21115 0.000001000.00000 85 D39 0.00000 0.21888 0.000001000.00000 86 D40 0.01110 0.21565 0.000001000.00000 87 D41 -0.05469 -0.09701 0.000001000.00000 88 D42 -0.05268 -0.09607 0.000001000.00000 RFO step: Lambda0=5.995879736D-03 Lambda=-3.51237304D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00477692 RMS(Int)= 0.00000953 Iteration 2 RMS(Cart)= 0.00001198 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 ClnCor: largest displacement from symmetrization is 2.96D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61065 -0.00024 0.00000 -0.00020 -0.00182 2.60883 R2 2.02944 -0.00001 0.00000 0.00001 0.00001 2.02945 R3 2.02971 0.00011 0.00000 0.00026 0.01300 2.04271 R4 2.61065 -0.00024 0.00000 -0.00043 -0.00182 2.60883 R5 2.03403 -0.00003 0.00000 0.00007 0.00006 2.03409 R6 4.04741 0.00005 0.00000 -0.00126 0.00036 4.04778 R7 2.02944 -0.00001 0.00000 0.00001 0.00001 2.02945 R8 2.02971 0.00011 0.00000 0.00026 0.01300 2.04271 R9 2.61065 -0.00024 0.00000 -0.00020 -0.00182 2.60883 R10 2.02971 0.00011 0.00000 0.00026 0.01300 2.04271 R11 2.02944 -0.00001 0.00000 0.00001 0.00001 2.02945 R12 2.61065 -0.00024 0.00000 -0.00043 -0.00182 2.60883 R13 2.03403 -0.00003 0.00000 0.00007 0.00006 2.03409 R14 2.02971 0.00011 0.00000 0.00026 0.01300 2.04271 R15 2.02944 -0.00001 0.00000 0.00001 0.00001 2.02945 R16 4.04741 0.00005 0.00000 -0.00126 0.00036 4.04778 A1 2.08904 -0.00005 0.00000 -0.00087 -0.00121 2.08783 A2 2.07532 -0.00006 0.00000 0.00002 -0.00765 2.06767 A3 2.00138 0.00006 0.00000 -0.00042 0.01076 2.01214 A4 2.12341 0.00005 0.00000 0.00006 0.00478 2.12819 A5 2.05032 -0.00004 0.00000 -0.00004 -0.00274 2.04758 A6 2.05032 -0.00004 0.00000 -0.00038 -0.00274 2.04758 A7 1.80297 0.00004 0.00000 0.00060 0.00075 1.80372 A8 2.08904 -0.00005 0.00000 -0.00004 -0.00121 2.08783 A9 2.07532 -0.00006 0.00000 -0.00069 -0.00765 2.06767 A10 1.76271 0.00007 0.00000 0.00095 -0.00060 1.76211 A11 1.59478 -0.00002 0.00000 0.00049 -0.00360 1.59118 A12 2.00138 0.00006 0.00000 -0.00033 0.01076 2.01214 A13 1.80297 0.00004 0.00000 0.00127 0.00075 1.80372 A14 1.59478 -0.00002 0.00000 -0.00054 -0.00360 1.59118 A15 1.76271 0.00007 0.00000 0.00171 -0.00060 1.76211 A16 2.07532 -0.00006 0.00000 0.00002 -0.00765 2.06767 A17 2.08904 -0.00005 0.00000 -0.00087 -0.00121 2.08783 A18 2.00138 0.00006 0.00000 -0.00042 0.01076 2.01214 A19 2.12341 0.00005 0.00000 0.00006 0.00478 2.12819 A20 2.05032 -0.00004 0.00000 -0.00004 -0.00274 2.04758 A21 2.05032 -0.00004 0.00000 -0.00038 -0.00274 2.04758 A22 2.07532 -0.00006 0.00000 -0.00069 -0.00765 2.06767 A23 2.08904 -0.00005 0.00000 -0.00004 -0.00121 2.08783 A24 2.00138 0.00006 0.00000 -0.00033 0.01076 2.01214 A25 1.80297 0.00004 0.00000 0.00127 0.00075 1.80372 A26 1.76271 0.00007 0.00000 0.00171 -0.00060 1.76211 A27 1.59478 -0.00002 0.00000 -0.00054 -0.00360 1.59118 A28 1.80297 0.00004 0.00000 0.00060 0.00075 1.80372 A29 1.59478 -0.00002 0.00000 0.00049 -0.00360 1.59118 A30 1.76271 0.00007 0.00000 0.00095 -0.00060 1.76211 D1 3.07293 -0.00002 0.00000 -0.00289 -0.00501 3.06792 D2 0.30326 0.00005 0.00000 -0.00173 -0.00226 0.30100 D3 -0.59678 -0.00011 0.00000 -0.00563 0.00211 -0.59468 D4 2.91673 -0.00004 0.00000 -0.00447 0.00486 2.92158 D5 -1.13339 0.00012 0.00000 -0.00153 0.00422 -1.12918 D6 -3.07293 0.00002 0.00000 -0.00312 0.00501 -3.06792 D7 0.59678 0.00011 0.00000 -0.00081 -0.00211 0.59468 D8 1.63628 0.00005 0.00000 -0.00263 0.00147 1.63775 D9 -0.30326 -0.00005 0.00000 -0.00421 0.00226 -0.30100 D10 -2.91673 0.00004 0.00000 -0.00191 -0.00486 -2.92158 D11 0.00000 0.00000 0.00000 0.00738 0.00000 0.00000 D12 2.09732 -0.00006 0.00000 0.00746 -0.00886 2.08846 D13 -2.17059 0.00001 0.00000 0.00711 0.00129 -2.16930 D14 2.17059 -0.00001 0.00000 0.00797 -0.00129 2.16930 D15 -2.01528 -0.00006 0.00000 0.00805 -0.01015 -2.02543 D16 0.00000 0.00000 0.00000 0.00771 0.00000 0.00000 D17 -2.09732 0.00006 0.00000 0.00786 0.00886 -2.08846 D18 0.00000 0.00000 0.00000 0.00794 0.00000 0.00000 D19 2.01528 0.00006 0.00000 0.00759 0.01015 2.02543 D20 1.13339 -0.00012 0.00000 -0.00551 -0.00422 1.12918 D21 -1.63628 -0.00005 0.00000 -0.00434 -0.00147 -1.63775 D22 -0.59678 -0.00011 0.00000 -0.00563 0.00211 -0.59468 D23 2.91673 -0.00004 0.00000 -0.00447 0.00486 2.92158 D24 3.07293 -0.00002 0.00000 -0.00289 -0.00501 3.06792 D25 0.30326 0.00005 0.00000 -0.00173 -0.00226 0.30100 D26 0.59678 0.00011 0.00000 -0.00081 -0.00211 0.59468 D27 -3.07293 0.00002 0.00000 -0.00312 0.00501 -3.06792 D28 -2.91673 0.00004 0.00000 -0.00191 -0.00486 -2.92158 D29 -0.30326 -0.00005 0.00000 -0.00421 0.00226 -0.30100 D30 1.13339 -0.00012 0.00000 -0.00551 -0.00422 1.12918 D31 -1.63628 -0.00005 0.00000 -0.00434 -0.00147 -1.63775 D32 0.00000 0.00000 0.00000 0.00738 0.00000 0.00000 D33 -2.09732 0.00006 0.00000 0.00786 0.00886 -2.08846 D34 2.17059 -0.00001 0.00000 0.00797 -0.00129 2.16930 D35 -2.17059 0.00001 0.00000 0.00711 0.00129 -2.16930 D36 2.01528 0.00006 0.00000 0.00759 0.01015 2.02543 D37 0.00000 0.00000 0.00000 0.00771 0.00000 0.00000 D38 2.09732 -0.00006 0.00000 0.00746 -0.00886 2.08846 D39 0.00000 0.00000 0.00000 0.00794 0.00000 0.00000 D40 -2.01528 -0.00006 0.00000 0.00805 -0.01015 -2.02543 D41 -1.13339 0.00012 0.00000 -0.00153 0.00422 -1.12918 D42 1.63628 0.00005 0.00000 -0.00263 0.00147 1.63775 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.014409 0.001800 NO RMS Displacement 0.004621 0.001200 NO Predicted change in Energy= 2.301444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998964 0.427313 2.400480 2 6 0 -1.680083 0.834183 2.370884 3 6 0 -0.823215 0.460560 1.354984 4 6 0 -0.680089 -1.664201 1.585270 5 6 0 -1.494372 -1.922757 2.669687 6 6 0 -2.855838 -1.697449 2.630766 7 1 0 -3.614603 0.682959 3.242486 8 1 0 -1.237268 1.142653 3.302222 9 1 0 -1.028001 -1.963996 3.638926 10 1 0 -3.377878 -1.855961 1.697595 11 1 0 -3.444188 -1.846922 3.516680 12 1 0 -3.523948 0.312506 1.462572 13 1 0 0.212199 0.741437 1.403623 14 1 0 -1.224650 0.347641 0.357708 15 1 0 -1.078580 -1.820825 0.592731 16 1 0 0.382615 -1.788444 1.677816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380532 0.000000 3 C 2.414135 1.380532 0.000000 4 C 3.227410 2.803408 2.141991 0.000000 5 C 2.803408 2.779297 2.803408 1.380532 0.000000 6 C 2.141991 2.803408 3.227410 2.414135 1.380532 7 H 1.073937 2.127188 3.376976 4.106933 3.407820 8 H 2.104382 1.076396 2.104382 3.337185 3.140533 9 H 3.337185 3.140533 3.337185 2.104382 1.076396 10 H 2.418876 3.251570 3.465538 2.706927 2.120618 11 H 2.572211 3.407820 4.106933 3.376976 2.127188 12 H 1.080953 2.120618 2.706927 3.465538 3.251570 13 H 3.376976 2.127188 1.073937 2.572211 3.407820 14 H 2.706927 2.120618 1.080953 2.418876 3.251570 15 H 3.465538 3.251570 2.418876 1.080953 2.120618 16 H 4.106933 3.407820 2.572211 1.073937 2.127188 6 7 8 9 10 6 C 0.000000 7 H 2.572211 0.000000 8 H 3.337185 2.422108 0.000000 9 H 2.104382 3.722103 3.131842 0.000000 10 H 1.080953 2.981417 4.018548 3.049977 0.000000 11 H 1.073937 2.550397 3.722103 2.422108 1.820316 12 H 2.418876 1.820316 3.049977 4.018548 2.186051 13 H 4.106933 4.246087 2.422108 3.722103 4.440896 14 H 3.465538 3.761151 3.049977 4.018548 3.359695 15 H 2.706927 4.440896 4.018548 3.049977 2.551221 16 H 3.376976 4.953158 3.722103 2.422108 3.761151 11 12 13 14 15 11 H 0.000000 12 H 2.981417 0.000000 13 H 4.953158 3.761151 0.000000 14 H 4.440896 2.551221 1.820316 0.000000 15 H 3.761151 3.359695 2.981417 2.186051 0.000000 16 H 4.246087 4.440896 2.550397 2.981417 1.820316 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 1.207068 1.070996 0.177147 2 6 0 0.000000 1.389648 -0.412188 3 6 0 -1.207068 1.070996 0.177147 4 6 0 -1.207068 -1.070996 0.177147 5 6 0 0.000000 -1.389648 -0.412188 6 6 0 1.207068 -1.070996 0.177147 7 1 0 2.123043 1.275198 -0.344993 8 1 0 0.000000 1.565921 -1.474052 9 1 0 0.000000 -1.565921 -1.474052 10 1 0 1.275611 -1.093026 1.255700 11 1 0 2.123043 -1.275198 -0.344993 12 1 0 1.275611 1.093026 1.255700 13 1 0 -2.123043 1.275198 -0.344993 14 1 0 -1.275611 1.093026 1.255700 15 1 0 -1.275611 -1.093026 1.255700 16 1 0 -2.123043 -1.275198 -0.344993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5341487 3.7571091 2.3795389 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 228.7720451086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) = -231.602612302 A.U. after 9 cycles Convg = 0.2055D-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 -0.001673608 -0.001219306 -0.004976794 2 6 0.000858520 0.000534232 0.001803630 3 6 -0.002809502 -0.001236664 -0.004430971 4 6 -0.002884689 -0.000120489 -0.004551945 5 6 0.000895760 -0.000018606 0.001863547 6 6 -0.001748795 -0.000103131 -0.005097767 7 1 -0.000494947 0.000070792 -0.000739212 8 1 0.000054979 0.000213196 0.000121195 9 1 0.000081009 -0.000173226 0.000163076 10 1 0.001397300 0.000288529 0.004972417 11 1 -0.000470522 -0.000291802 -0.000699914 12 1 0.001351630 0.000966518 0.004898936 13 1 -0.000269696 0.000074234 -0.000847450 14 1 0.002956080 0.000991036 0.004127962 15 1 0.003001751 0.000313047 0.004201443 16 1 -0.000245271 -0.000288360 -0.000808152 ------------------------------------------------------------------- Cartesian Forces: Max 0.005097767 RMS 0.002213266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005009742 RMS 0.001130487 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 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00599 0.01426 0.01725 0.02061 0.02701 Eigenvalues --- 0.04117 0.04144 0.05313 0.05529 0.05559 Eigenvalues --- 0.06311 0.06462 0.06548 0.06654 0.06891 Eigenvalues --- 0.07543 0.07885 0.08188 0.08287 0.08714 Eigenvalues --- 0.09226 0.09827 0.10659 0.14957 0.14980 Eigenvalues --- 0.15900 0.19294 0.22438 0.35959 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36368 0.36999 0.38284 0.39390 0.41535 Eigenvalues --- 0.43179 0.497141000.000001000.000001000.00000 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: D18 D39 D19 D36 D15 1 0.21892 0.21892 0.21569 0.21569 0.21569 D40 D16 D37 D17 D33 1 0.21569 0.21246 0.21246 0.21118 0.21118 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.00306 0.00000 0.00599 2 R2 0.00417 0.00000 0.00000 0.01426 3 R3 0.00346 0.00000 0.00005 0.01725 4 R4 -0.06458 -0.00306 0.00000 0.02061 5 R5 0.00000 0.00000 -0.00053 0.02701 6 R6 0.57958 0.00000 0.00000 0.04117 7 R7 -0.00417 0.00000 0.00000 0.04144 8 R8 -0.00346 0.00000 0.00000 0.05313 9 R9 -0.06458 0.00306 0.00114 0.05529 10 R10 -0.00346 0.00000 0.00000 0.05559 11 R11 -0.00417 0.00000 0.00000 0.06311 12 R12 0.06458 -0.00306 0.00000 0.06462 13 R13 0.00000 0.00000 0.00184 0.06548 14 R14 0.00346 0.00000 0.00000 0.06654 15 R15 0.00417 0.00000 0.00000 0.06891 16 R16 -0.57958 0.00000 -0.00031 0.07543 17 A1 -0.04576 -0.01142 0.00000 0.07885 18 A2 -0.01991 0.00992 0.00000 0.08188 19 A3 -0.01814 -0.00124 0.00000 0.08287 20 A4 0.00000 0.00000 0.00000 0.08714 21 A5 -0.00987 0.00464 -0.00089 0.09226 22 A6 0.00987 -0.00464 0.00000 0.09827 23 A7 -0.10829 -0.00918 0.00011 0.10659 24 A8 0.04576 0.01142 0.00000 0.14957 25 A9 0.01991 -0.00992 0.00000 0.14980 26 A10 -0.04631 -0.01057 0.00000 0.15900 27 A11 -0.00937 0.01417 0.00000 0.19294 28 A12 0.01814 0.00124 -0.00147 0.22438 29 A13 -0.10829 0.00918 0.00255 0.35959 30 A14 -0.00937 -0.01417 0.00000 0.36030 31 A15 -0.04631 0.01057 0.00000 0.36030 32 A16 0.01991 0.00992 0.00000 0.36030 33 A17 0.04576 -0.01142 0.00000 0.36062 34 A18 0.01814 -0.00124 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.00987 0.00464 0.00000 0.36368 37 A21 -0.00987 -0.00464 -0.00211 0.36999 38 A22 -0.01991 -0.00992 -0.00948 0.38284 39 A23 -0.04576 0.01142 0.00000 0.39390 40 A24 -0.01814 0.00124 0.00000 0.41535 41 A25 0.10829 0.00918 0.00000 0.43179 42 A26 0.04631 0.01057 0.00190 0.49714 43 A27 0.00937 -0.01417 0.000001000.00000 44 A28 0.10829 -0.00918 0.000001000.00000 45 A29 0.00937 0.01417 0.000001000.00000 46 A30 0.04631 -0.01057 0.000001000.00000 47 D1 0.16619 -0.08277 0.000001000.00000 48 D2 0.16418 -0.08182 0.000001000.00000 49 D3 -0.01368 -0.08876 0.000001000.00000 50 D4 -0.01569 -0.08782 0.000001000.00000 51 D5 0.05434 -0.09694 0.000001000.00000 52 D6 0.16619 -0.08277 0.000001000.00000 53 D7 -0.01368 -0.08876 0.000001000.00000 54 D8 0.05233 -0.09600 0.000001000.00000 55 D9 0.16418 -0.08182 0.000001000.00000 56 D10 -0.01569 -0.08782 0.000001000.00000 57 D11 0.00000 0.20345 0.000001000.00000 58 D12 0.00087 0.21118 0.000001000.00000 59 D13 0.01192 0.20796 0.000001000.00000 60 D14 -0.01192 0.20796 0.000001000.00000 61 D15 -0.01105 0.21569 0.000001000.00000 62 D16 0.00000 0.21246 0.000001000.00000 63 D17 -0.00087 0.21118 0.000001000.00000 64 D18 0.00000 0.21892 0.000001000.00000 65 D19 0.01105 0.21569 0.000001000.00000 66 D20 -0.05434 -0.09694 0.000001000.00000 67 D21 -0.05233 -0.09600 0.000001000.00000 68 D22 0.01368 -0.08876 0.000001000.00000 69 D23 0.01569 -0.08782 0.000001000.00000 70 D24 -0.16619 -0.08277 0.000001000.00000 71 D25 -0.16418 -0.08182 0.000001000.00000 72 D26 0.01368 -0.08876 0.000001000.00000 73 D27 -0.16619 -0.08277 0.000001000.00000 74 D28 0.01569 -0.08782 0.000001000.00000 75 D29 -0.16418 -0.08182 0.000001000.00000 76 D30 0.05434 -0.09694 0.000001000.00000 77 D31 0.05233 -0.09600 0.000001000.00000 78 D32 0.00000 0.20345 0.000001000.00000 79 D33 0.00087 0.21118 0.000001000.00000 80 D34 0.01192 0.20796 0.000001000.00000 81 D35 -0.01192 0.20796 0.000001000.00000 82 D36 -0.01105 0.21569 0.000001000.00000 83 D37 0.00000 0.21246 0.000001000.00000 84 D38 -0.00087 0.21118 0.000001000.00000 85 D39 0.00000 0.21892 0.000001000.00000 86 D40 0.01105 0.21569 0.000001000.00000 87 D41 -0.05434 -0.09694 0.000001000.00000 88 D42 -0.05233 -0.09600 0.000001000.00000 RFO step: Lambda0=5.989519068D-03 Lambda=-3.76414944D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00751763 RMS(Int)= 0.00004494 Iteration 2 RMS(Cart)= 0.00005028 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000592 ClnCor: largest displacement from symmetrization is 3.98D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60883 0.00086 0.00000 0.00164 -0.00054 2.60829 R2 2.02945 -0.00028 0.00000 -0.00003 -0.00003 2.02942 R3 2.04271 -0.00501 0.00000 -0.01262 0.00450 2.04721 R4 2.60883 0.00086 0.00000 0.00134 -0.00054 2.60829 R5 2.03409 0.00019 0.00000 0.00003 0.00001 2.03410 R6 4.04778 0.00020 0.00000 -0.00161 0.00056 4.04834 R7 2.02945 -0.00028 0.00000 -0.00003 -0.00003 2.02942 R8 2.04271 -0.00501 0.00000 -0.01262 0.00450 2.04721 R9 2.60883 0.00086 0.00000 0.00164 -0.00054 2.60829 R10 2.04271 -0.00501 0.00000 -0.01262 0.00450 2.04721 R11 2.02945 -0.00028 0.00000 -0.00003 -0.00003 2.02942 R12 2.60883 0.00086 0.00000 0.00134 -0.00054 2.60829 R13 2.03409 0.00019 0.00000 0.00003 0.00001 2.03410 R14 2.04271 -0.00501 0.00000 -0.01262 0.00450 2.04721 R15 2.02945 -0.00028 0.00000 -0.00003 -0.00003 2.02942 R16 4.04778 0.00020 0.00000 -0.00161 0.00056 4.04834 A1 2.08783 0.00007 0.00000 0.00008 -0.00038 2.08746 A2 2.06767 0.00046 0.00000 0.00730 -0.00299 2.06468 A3 2.01214 -0.00067 0.00000 -0.01055 0.00443 2.01657 A4 2.12819 -0.00064 0.00000 -0.00448 0.00187 2.13005 A5 2.04758 0.00033 0.00000 0.00264 -0.00099 2.04660 A6 2.04758 0.00033 0.00000 0.00219 -0.00099 2.04660 A7 1.80372 0.00003 0.00000 -0.00009 0.00010 1.80381 A8 2.08783 0.00007 0.00000 0.00120 -0.00038 2.08746 A9 2.06767 0.00046 0.00000 0.00634 -0.00299 2.06468 A10 1.76211 -0.00003 0.00000 0.00148 -0.00060 1.76150 A11 1.59118 0.00027 0.00000 0.00401 -0.00149 1.58969 A12 2.01214 -0.00067 0.00000 -0.01043 0.00443 2.01657 A13 1.80372 0.00003 0.00000 0.00080 0.00010 1.80381 A14 1.59118 0.00027 0.00000 0.00263 -0.00149 1.58969 A15 1.76211 -0.00003 0.00000 0.00251 -0.00060 1.76150 A16 2.06767 0.00046 0.00000 0.00730 -0.00299 2.06468 A17 2.08783 0.00007 0.00000 0.00008 -0.00038 2.08746 A18 2.01214 -0.00067 0.00000 -0.01055 0.00443 2.01657 A19 2.12819 -0.00064 0.00000 -0.00448 0.00187 2.13005 A20 2.04758 0.00033 0.00000 0.00264 -0.00099 2.04660 A21 2.04758 0.00033 0.00000 0.00219 -0.00099 2.04660 A22 2.06767 0.00046 0.00000 0.00634 -0.00299 2.06468 A23 2.08783 0.00007 0.00000 0.00120 -0.00038 2.08746 A24 2.01214 -0.00067 0.00000 -0.01043 0.00443 2.01657 A25 1.80372 0.00003 0.00000 0.00080 0.00010 1.80381 A26 1.76211 -0.00003 0.00000 0.00251 -0.00060 1.76150 A27 1.59118 0.00027 0.00000 0.00263 -0.00149 1.58969 A28 1.80372 0.00003 0.00000 -0.00009 0.00010 1.80381 A29 1.59118 0.00027 0.00000 0.00401 -0.00149 1.58969 A30 1.76211 -0.00003 0.00000 0.00148 -0.00060 1.76150 D1 3.06792 0.00030 0.00000 0.00076 -0.00211 3.06581 D2 0.30100 0.00014 0.00000 -0.00082 -0.00154 0.29945 D3 -0.59468 -0.00020 0.00000 -0.00891 0.00141 -0.59326 D4 2.92158 -0.00036 0.00000 -0.01049 0.00198 2.92356 D5 -1.12918 -0.00028 0.00000 -0.00647 0.00125 -1.12793 D6 -3.06792 -0.00030 0.00000 -0.00882 0.00211 -3.06581 D7 0.59468 0.00020 0.00000 0.00027 -0.00141 0.59326 D8 1.63775 -0.00012 0.00000 -0.00480 0.00069 1.63843 D9 -0.30100 -0.00014 0.00000 -0.00715 0.00154 -0.29945 D10 -2.92158 0.00036 0.00000 0.00194 -0.00198 -2.92356 D11 0.00000 0.00000 0.00000 0.00991 0.00000 0.00000 D12 2.08846 0.00056 0.00000 0.01838 -0.00352 2.08494 D13 -2.16930 -0.00008 0.00000 0.00844 0.00063 -2.16868 D14 2.16930 0.00008 0.00000 0.01181 -0.00063 2.16868 D15 -2.02543 0.00064 0.00000 0.02028 -0.00414 -2.02957 D16 0.00000 0.00000 0.00000 0.01035 0.00000 0.00000 D17 -2.08846 -0.00056 0.00000 0.00219 0.00352 -2.08494 D18 0.00000 0.00000 0.00000 0.01066 0.00000 0.00000 D19 2.02543 -0.00064 0.00000 0.00073 0.00414 2.02957 D20 1.12918 0.00028 0.00000 -0.00297 -0.00125 1.12793 D21 -1.63775 0.00012 0.00000 -0.00455 -0.00069 -1.63843 D22 -0.59468 -0.00020 0.00000 -0.00891 0.00141 -0.59326 D23 2.92158 -0.00036 0.00000 -0.01049 0.00198 2.92356 D24 3.06792 0.00030 0.00000 0.00076 -0.00211 3.06581 D25 0.30100 0.00014 0.00000 -0.00082 -0.00154 0.29945 D26 0.59468 0.00020 0.00000 0.00027 -0.00141 0.59326 D27 -3.06792 -0.00030 0.00000 -0.00882 0.00211 -3.06581 D28 -2.92158 0.00036 0.00000 0.00194 -0.00198 -2.92356 D29 -0.30100 -0.00014 0.00000 -0.00715 0.00154 -0.29945 D30 1.12918 0.00028 0.00000 -0.00297 -0.00125 1.12793 D31 -1.63775 0.00012 0.00000 -0.00455 -0.00069 -1.63843 D32 0.00000 0.00000 0.00000 0.00991 0.00000 0.00000 D33 -2.08846 -0.00056 0.00000 0.00219 0.00352 -2.08494 D34 2.16930 0.00008 0.00000 0.01181 -0.00063 2.16868 D35 -2.16930 -0.00008 0.00000 0.00844 0.00063 -2.16868 D36 2.02543 -0.00064 0.00000 0.00073 0.00414 2.02957 D37 0.00000 0.00000 0.00000 0.01035 0.00000 0.00000 D38 2.08846 0.00056 0.00000 0.01838 -0.00352 2.08494 D39 0.00000 0.00000 0.00000 0.01066 0.00000 0.00000 D40 -2.02543 0.00064 0.00000 0.02028 -0.00414 -2.02957 D41 -1.12918 -0.00028 0.00000 -0.00647 0.00125 -1.12793 D42 1.63775 -0.00012 0.00000 -0.00480 0.00069 1.63843 Item Value Threshold Converged? Maximum Force 0.005010 0.000450 NO RMS Force 0.001130 0.000300 NO Maximum Displacement 0.008376 0.001800 NO RMS Displacement 0.002576 0.001200 NO Predicted change in Energy= 1.693711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998012 0.427838 2.403348 2 6 0 -1.679426 0.834595 2.372264 3 6 0 -0.821585 0.461096 1.357527 4 6 0 -0.678439 -1.663961 1.587844 5 6 0 -1.493687 -1.922775 2.671113 6 6 0 -2.854865 -1.697219 2.633666 7 1 0 -3.612171 0.683071 3.246539 8 1 0 -1.236678 1.143550 3.303479 9 1 0 -1.027315 -1.964517 3.640337 10 1 0 -3.375903 -1.854472 1.696967 11 1 0 -3.441821 -1.845843 3.520628 12 1 0 -3.521785 0.311192 1.462248 13 1 0 0.213841 0.741537 1.408055 14 1 0 -1.226222 0.346271 0.359179 15 1 0 -1.080340 -1.819393 0.593898 16 1 0 0.384192 -1.787377 1.682144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380248 0.000000 3 C 2.414888 1.380248 0.000000 4 C 3.228171 2.803582 2.142290 0.000000 5 C 2.803582 2.779730 2.803582 1.380248 0.000000 6 C 2.142290 2.803582 3.228171 2.414888 1.380248 7 H 1.073921 2.126692 3.377131 4.106898 3.407275 8 H 2.103515 1.076402 2.103515 3.337237 3.141383 9 H 3.337237 3.141383 3.337237 2.103515 1.076402 10 H 2.418825 3.250407 3.464335 2.706385 2.120463 11 H 2.571946 3.407275 4.106898 3.377131 2.126692 12 H 1.083335 2.120463 2.706385 3.464335 3.250407 13 H 3.377131 2.126692 1.073921 2.571946 3.407275 14 H 2.706385 2.120463 1.083335 2.418825 3.250407 15 H 3.464335 3.250407 2.418825 1.083335 2.120463 16 H 4.106898 3.407275 2.571946 1.073921 2.126692 6 7 8 9 10 6 C 0.000000 7 H 2.571946 0.000000 8 H 3.337237 2.420382 0.000000 9 H 2.103515 3.721059 3.133271 0.000000 10 H 1.083335 2.982637 4.018122 3.050355 0.000000 11 H 1.073921 2.549422 3.721059 2.420382 1.824872 12 H 2.418825 1.824872 3.050355 4.018122 2.183226 13 H 4.106898 4.245210 2.420382 3.721059 4.439482 14 H 3.464335 3.760723 3.050355 4.018122 3.354709 15 H 2.706385 4.439482 4.018122 3.050355 2.547077 16 H 3.377131 4.951905 3.721059 2.420382 3.760723 11 12 13 14 15 11 H 0.000000 12 H 2.982637 0.000000 13 H 4.951905 3.760723 0.000000 14 H 4.439482 2.547077 1.824872 0.000000 15 H 3.760723 3.354709 2.982637 2.183226 0.000000 16 H 4.245210 4.439482 2.549422 2.982637 1.824872 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 1.207444 1.071145 0.176615 2 6 0 0.000000 1.389865 -0.411247 3 6 0 -1.207444 1.071145 0.176615 4 6 0 -1.207444 -1.071145 0.176615 5 6 0 0.000000 -1.389865 -0.411247 6 6 0 1.207444 -1.071145 0.176615 7 1 0 2.122605 1.274711 -0.347167 8 1 0 0.000000 1.566636 -1.473035 9 1 0 0.000000 -1.566636 -1.473035 10 1 0 1.273538 -1.091613 1.257738 11 1 0 2.122605 -1.274711 -0.347167 12 1 0 1.273538 1.091613 1.257738 13 1 0 -2.122605 1.274711 -0.347167 14 1 0 -1.273538 1.091613 1.257738 15 1 0 -1.273538 -1.091613 1.257738 16 1 0 -2.122605 -1.274711 -0.347167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5338304 3.7568340 2.3791843 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 228.7528875093 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) (A1) (B2) (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) = -231.602443334 A.U. after 8 cycles Convg = 0.3927D-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 -0.002116877 -0.001628108 -0.006805117 2 6 0.001228538 0.000701960 0.002578996 3 6 -0.003949744 -0.001656116 -0.005924384 4 6 -0.004048896 -0.000184164 -0.006083917 5 6 0.001273568 0.000033470 0.002651448 6 6 -0.002216030 -0.000156155 -0.006964650 7 1 -0.000723695 0.000103399 -0.001034185 8 1 0.000085563 0.000266997 0.000186554 9 1 0.000117513 -0.000207308 0.000237960 10 1 0.001780986 0.000379273 0.006742024 11 1 -0.000688667 -0.000416603 -0.000977826 12 1 0.001718494 0.001306986 0.006641477 13 1 -0.000357909 0.000108989 -0.001209953 14 1 0.004078772 0.001343053 0.005507311 15 1 0.004141264 0.000415340 0.005607858 16 1 -0.000322881 -0.000411013 -0.001153595 ------------------------------------------------------------------- Cartesian Forces: Max 0.006964650 RMS 0.003002769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006741084 RMS 0.001529214 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 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00599 0.01426 0.01700 0.01758 0.02061 Eigenvalues --- 0.04113 0.04147 0.05278 0.05314 0.05568 Eigenvalues --- 0.06317 0.06461 0.06659 0.06700 0.06889 Eigenvalues --- 0.07515 0.07891 0.08188 0.08288 0.08720 Eigenvalues --- 0.09403 0.09823 0.10645 0.14959 0.14982 Eigenvalues --- 0.15900 0.19310 0.22247 0.35897 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36368 0.36923 0.37863 0.39396 0.41545 Eigenvalues --- 0.43180 0.497121000.000001000.000001000.00000 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: D39 D18 D36 D19 D40 1 0.21893 0.21893 0.21571 0.21571 0.21571 D15 D37 D16 D38 D12 1 0.21571 0.21249 0.21249 0.21119 0.21119 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06457 0.00305 0.00000 0.00599 2 R2 0.00417 0.00000 0.00000 0.01426 3 R3 0.00346 0.00000 -0.00038 0.01700 4 R4 -0.06457 -0.00305 0.00008 0.01758 5 R5 0.00000 0.00000 0.00000 0.02061 6 R6 0.57967 0.00000 0.00000 0.04113 7 R7 -0.00417 0.00000 0.00000 0.04147 8 R8 -0.00346 0.00000 -0.00165 0.05278 9 R9 -0.06457 0.00305 0.00000 0.05314 10 R10 -0.00346 0.00000 0.00000 0.05568 11 R11 -0.00417 0.00000 0.00000 0.06317 12 R12 0.06457 -0.00305 0.00000 0.06461 13 R13 0.00000 0.00000 0.00000 0.06659 14 R14 0.00346 0.00000 0.00286 0.06700 15 R15 0.00417 0.00000 0.00000 0.06889 16 R16 -0.57967 0.00000 -0.00059 0.07515 17 A1 -0.04568 -0.01142 0.00000 0.07891 18 A2 -0.01973 0.00993 0.00000 0.08188 19 A3 -0.01811 -0.00124 0.00000 0.08288 20 A4 0.00000 0.00000 0.00000 0.08720 21 A5 -0.00986 0.00464 -0.00134 0.09403 22 A6 0.00986 -0.00464 0.00000 0.09823 23 A7 -0.10833 -0.00917 0.00010 0.10645 24 A8 0.04568 0.01142 0.00000 0.14959 25 A9 0.01973 -0.00993 0.00000 0.14982 26 A10 -0.04641 -0.01057 0.00000 0.15900 27 A11 -0.00956 0.01415 0.00000 0.19310 28 A12 0.01811 0.00124 -0.00208 0.22247 29 A13 -0.10833 0.00917 0.00456 0.35897 30 A14 -0.00956 -0.01415 0.00000 0.36030 31 A15 -0.04641 0.01057 0.00000 0.36030 32 A16 0.01973 0.00993 0.00000 0.36030 33 A17 0.04568 -0.01142 0.00000 0.36062 34 A18 0.01811 -0.00124 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.00986 0.00464 0.00000 0.36368 37 A21 -0.00986 -0.00464 -0.00419 0.36923 38 A22 -0.01973 -0.00993 -0.01202 0.37863 39 A23 -0.04568 0.01142 0.00000 0.39396 40 A24 -0.01811 0.00124 0.00000 0.41545 41 A25 0.10833 0.00917 0.00000 0.43180 42 A26 0.04641 0.01057 0.00231 0.49712 43 A27 0.00956 -0.01415 0.000001000.00000 44 A28 0.10833 -0.00917 0.000001000.00000 45 A29 0.00956 0.01415 0.000001000.00000 46 A30 0.04641 -0.01057 0.000001000.00000 47 D1 0.16616 -0.08275 0.000001000.00000 48 D2 0.16415 -0.08181 0.000001000.00000 49 D3 -0.01362 -0.08873 0.000001000.00000 50 D4 -0.01562 -0.08779 0.000001000.00000 51 D5 0.05421 -0.09692 0.000001000.00000 52 D6 0.16616 -0.08275 0.000001000.00000 53 D7 -0.01362 -0.08873 0.000001000.00000 54 D8 0.05221 -0.09598 0.000001000.00000 55 D9 0.16415 -0.08181 0.000001000.00000 56 D10 -0.01562 -0.08779 0.000001000.00000 57 D11 0.00000 0.20344 0.000001000.00000 58 D12 0.00093 0.21119 0.000001000.00000 59 D13 0.01194 0.20797 0.000001000.00000 60 D14 -0.01194 0.20797 0.000001000.00000 61 D15 -0.01101 0.21571 0.000001000.00000 62 D16 0.00000 0.21249 0.000001000.00000 63 D17 -0.00093 0.21119 0.000001000.00000 64 D18 0.00000 0.21893 0.000001000.00000 65 D19 0.01101 0.21571 0.000001000.00000 66 D20 -0.05421 -0.09692 0.000001000.00000 67 D21 -0.05221 -0.09598 0.000001000.00000 68 D22 0.01362 -0.08873 0.000001000.00000 69 D23 0.01562 -0.08779 0.000001000.00000 70 D24 -0.16616 -0.08275 0.000001000.00000 71 D25 -0.16415 -0.08181 0.000001000.00000 72 D26 0.01362 -0.08873 0.000001000.00000 73 D27 -0.16616 -0.08275 0.000001000.00000 74 D28 0.01562 -0.08779 0.000001000.00000 75 D29 -0.16415 -0.08181 0.000001000.00000 76 D30 0.05421 -0.09692 0.000001000.00000 77 D31 0.05221 -0.09598 0.000001000.00000 78 D32 0.00000 0.20344 0.000001000.00000 79 D33 0.00093 0.21119 0.000001000.00000 80 D34 0.01194 0.20797 0.000001000.00000 81 D35 -0.01194 0.20797 0.000001000.00000 82 D36 -0.01101 0.21571 0.000001000.00000 83 D37 0.00000 0.21249 0.000001000.00000 84 D38 -0.00093 0.21119 0.000001000.00000 85 D39 0.00000 0.21893 0.000001000.00000 86 D40 0.01101 0.21571 0.000001000.00000 87 D41 -0.05421 -0.09692 0.000001000.00000 88 D42 -0.05221 -0.09598 0.000001000.00000 RFO step: Lambda0=5.987598858D-03 Lambda=-7.20103960D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00590826 RMS(Int)= 0.00005020 Iteration 2 RMS(Cart)= 0.00005063 RMS(Int)= 0.00000818 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000818 ClnCor: largest displacement from symmetrization is 9.45D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60829 0.00117 0.00000 0.00223 0.00172 2.61001 R2 2.02942 -0.00037 0.00000 0.00001 0.00001 2.02943 R3 2.04721 -0.00674 0.00000 -0.01752 -0.01346 2.03374 R4 2.60829 0.00117 0.00000 0.00216 0.00172 2.61001 R5 2.03410 0.00027 0.00000 -0.00003 -0.00003 2.03407 R6 4.04834 0.00028 0.00000 -0.00422 -0.00370 4.04464 R7 2.02942 -0.00037 0.00000 0.00001 0.00001 2.02943 R8 2.04721 -0.00674 0.00000 -0.01752 -0.01346 2.03374 R9 2.60829 0.00117 0.00000 0.00223 0.00172 2.61001 R10 2.04721 -0.00674 0.00000 -0.01752 -0.01346 2.03374 R11 2.02942 -0.00037 0.00000 0.00001 0.00001 2.02943 R12 2.60829 0.00117 0.00000 0.00216 0.00172 2.61001 R13 2.03410 0.00027 0.00000 -0.00003 -0.00003 2.03407 R14 2.04721 -0.00674 0.00000 -0.01752 -0.01346 2.03374 R15 2.02942 -0.00037 0.00000 0.00001 0.00001 2.02943 R16 4.04834 0.00028 0.00000 -0.00422 -0.00370 4.04464 A1 2.08746 0.00010 0.00000 0.00078 0.00066 2.08812 A2 2.06468 0.00067 0.00000 0.00958 0.00711 2.07179 A3 2.01657 -0.00096 0.00000 -0.01481 -0.01123 2.00535 A4 2.13005 -0.00092 0.00000 -0.00634 -0.00483 2.12522 A5 2.04660 0.00048 0.00000 0.00339 0.00253 2.04912 A6 2.04660 0.00048 0.00000 0.00328 0.00253 2.04912 A7 1.80381 0.00004 0.00000 0.00043 0.00047 1.80428 A8 2.08746 0.00010 0.00000 0.00104 0.00066 2.08812 A9 2.06468 0.00067 0.00000 0.00935 0.00711 2.07179 A10 1.76150 -0.00005 0.00000 0.00242 0.00192 1.76343 A11 1.58969 0.00037 0.00000 0.00542 0.00409 1.59378 A12 2.01657 -0.00096 0.00000 -0.01478 -0.01123 2.00535 A13 1.80381 0.00004 0.00000 0.00064 0.00047 1.80428 A14 1.58969 0.00037 0.00000 0.00509 0.00409 1.59378 A15 1.76150 -0.00005 0.00000 0.00267 0.00192 1.76343 A16 2.06468 0.00067 0.00000 0.00958 0.00711 2.07179 A17 2.08746 0.00010 0.00000 0.00078 0.00066 2.08812 A18 2.01657 -0.00096 0.00000 -0.01481 -0.01123 2.00535 A19 2.13005 -0.00092 0.00000 -0.00634 -0.00483 2.12522 A20 2.04660 0.00048 0.00000 0.00339 0.00253 2.04912 A21 2.04660 0.00048 0.00000 0.00328 0.00253 2.04912 A22 2.06468 0.00067 0.00000 0.00935 0.00711 2.07179 A23 2.08746 0.00010 0.00000 0.00104 0.00066 2.08812 A24 2.01657 -0.00096 0.00000 -0.01478 -0.01123 2.00535 A25 1.80381 0.00004 0.00000 0.00064 0.00047 1.80428 A26 1.76150 -0.00005 0.00000 0.00267 0.00192 1.76343 A27 1.58969 0.00037 0.00000 0.00509 0.00409 1.59378 A28 1.80381 0.00004 0.00000 0.00043 0.00047 1.80428 A29 1.58969 0.00037 0.00000 0.00542 0.00409 1.59378 A30 1.76150 -0.00005 0.00000 0.00242 0.00192 1.76343 D1 3.06581 0.00043 0.00000 0.00543 0.00475 3.07056 D2 0.29945 0.00020 0.00000 0.00363 0.00346 0.30292 D3 -0.59326 -0.00026 0.00000 -0.00817 -0.00570 -0.59897 D4 2.92356 -0.00049 0.00000 -0.00996 -0.00699 2.91657 D5 -1.12793 -0.00042 0.00000 -0.00354 -0.00171 -1.12964 D6 -3.06581 -0.00043 0.00000 -0.00734 -0.00475 -3.07056 D7 0.59326 0.00026 0.00000 0.00612 0.00570 0.59897 D8 1.63843 -0.00019 0.00000 -0.00172 -0.00043 1.63800 D9 -0.29945 -0.00020 0.00000 -0.00553 -0.00346 -0.30292 D10 -2.92356 0.00049 0.00000 0.00793 0.00699 -2.91657 D11 0.00000 0.00000 0.00000 0.00235 0.00000 0.00000 D12 2.08494 0.00081 0.00000 0.01385 0.00864 2.09358 D13 -2.16868 -0.00010 0.00000 0.00013 -0.00173 -2.17040 D14 2.16868 0.00010 0.00000 0.00469 0.00173 2.17040 D15 -2.02957 0.00091 0.00000 0.01618 0.01037 -2.01920 D16 0.00000 0.00000 0.00000 0.00246 0.00000 0.00000 D17 -2.08494 -0.00081 0.00000 -0.00896 -0.00864 -2.09358 D18 0.00000 0.00000 0.00000 0.00253 0.00000 0.00000 D19 2.02957 -0.00091 0.00000 -0.01119 -0.01037 2.01920 D20 1.12793 0.00042 0.00000 0.00129 0.00171 1.12964 D21 -1.63843 0.00019 0.00000 -0.00050 0.00043 -1.63800 D22 -0.59326 -0.00026 0.00000 -0.00817 -0.00570 -0.59897 D23 2.92356 -0.00049 0.00000 -0.00996 -0.00699 2.91657 D24 3.06581 0.00043 0.00000 0.00543 0.00475 3.07056 D25 0.29945 0.00020 0.00000 0.00363 0.00346 0.30292 D26 0.59326 0.00026 0.00000 0.00612 0.00570 0.59897 D27 -3.06581 -0.00043 0.00000 -0.00734 -0.00475 -3.07056 D28 -2.92356 0.00049 0.00000 0.00793 0.00699 -2.91657 D29 -0.29945 -0.00020 0.00000 -0.00553 -0.00346 -0.30292 D30 1.12793 0.00042 0.00000 0.00129 0.00171 1.12964 D31 -1.63843 0.00019 0.00000 -0.00050 0.00043 -1.63800 D32 0.00000 0.00000 0.00000 0.00235 0.00000 0.00000 D33 -2.08494 -0.00081 0.00000 -0.00896 -0.00864 -2.09358 D34 2.16868 0.00010 0.00000 0.00469 0.00173 2.17040 D35 -2.16868 -0.00010 0.00000 0.00013 -0.00173 -2.17040 D36 2.02957 -0.00091 0.00000 -0.01119 -0.01037 2.01920 D37 0.00000 0.00000 0.00000 0.00246 0.00000 0.00000 D38 2.08494 0.00081 0.00000 0.01385 0.00864 2.09358 D39 0.00000 0.00000 0.00000 0.00253 0.00000 0.00000 D40 -2.02957 0.00091 0.00000 0.01618 0.01037 -2.01920 D41 -1.12793 -0.00042 0.00000 -0.00354 -0.00171 -1.12964 D42 1.63843 -0.00019 0.00000 -0.00172 -0.00043 1.63800 Item Value Threshold Converged? Maximum Force 0.006741 0.000450 NO RMS Force 0.001529 0.000300 NO Maximum Displacement 0.015970 0.001800 NO RMS Displacement 0.004380 0.001200 NO Predicted change in Energy=-3.412171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997690 0.426735 2.402074 2 6 0 -1.678464 0.834733 2.374271 3 6 0 -0.822752 0.459970 1.356968 4 6 0 -0.679737 -1.663145 1.587076 5 6 0 -1.492744 -1.922352 2.673089 6 6 0 -2.854675 -1.696380 2.632182 7 1 0 -3.615426 0.683441 3.242208 8 1 0 -1.235764 1.143970 3.305394 9 1 0 -1.026381 -1.964394 3.642284 10 1 0 -3.377688 -1.856985 1.705418 11 1 0 -3.444936 -1.847557 3.516522 12 1 0 -3.524008 0.315190 1.469993 13 1 0 0.212484 0.741936 1.402812 14 1 0 -1.218886 0.350415 0.362331 15 1 0 -1.072566 -1.821760 0.597755 16 1 0 0.382975 -1.789062 1.677127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381157 0.000000 3 C 2.413236 1.381157 0.000000 4 C 3.225636 2.802949 2.140331 0.000000 5 C 2.802949 2.779443 2.802949 1.381157 0.000000 6 C 2.140331 2.802949 3.225636 2.413236 1.381157 7 H 1.073928 2.127916 3.376847 4.106605 3.408788 8 H 2.105896 1.076383 2.105896 3.337915 3.141366 9 H 3.337915 3.141366 3.337915 2.105896 1.076383 10 H 2.417665 3.252702 3.466612 2.707494 2.119829 11 H 2.571852 3.408788 4.106605 3.376847 2.127916 12 H 1.076210 2.119829 2.707494 3.466612 3.252702 13 H 3.376847 2.127916 1.073928 2.571852 3.408788 14 H 2.707494 2.119829 1.076210 2.417665 3.252702 15 H 3.466612 3.252702 2.417665 1.076210 2.119829 16 H 4.106605 3.408788 2.571852 1.073928 2.127916 6 7 8 9 10 6 C 0.000000 7 H 2.571852 0.000000 8 H 3.337915 2.424638 0.000000 9 H 2.105896 3.724815 3.133571 0.000000 10 H 1.076210 2.978592 4.019141 3.048218 0.000000 11 H 1.073928 2.551522 3.724815 2.424638 1.812377 12 H 2.417665 1.812377 3.048218 4.019141 2.189790 13 H 4.106605 4.247317 2.424638 3.724815 4.442443 14 H 3.466612 3.761383 3.048218 4.019141 3.367035 15 H 2.707494 4.442443 4.019141 3.048218 2.557683 16 H 3.376847 4.954792 3.724815 2.424638 3.761383 11 12 13 14 15 11 H 0.000000 12 H 2.978592 0.000000 13 H 4.954792 3.761383 0.000000 14 H 4.442443 2.557683 1.812377 0.000000 15 H 3.761383 3.367035 2.978592 2.189790 0.000000 16 H 4.247317 4.442443 2.551522 2.978592 1.812377 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 1.206618 1.070166 0.177944 2 6 0 0.000000 1.389721 -0.413284 3 6 0 -1.206618 1.070166 0.177944 4 6 0 -1.206618 -1.070166 0.177944 5 6 0 0.000000 -1.389721 -0.413284 6 6 0 1.206618 -1.070166 0.177944 7 1 0 2.123658 1.275761 -0.341756 8 1 0 0.000000 1.566785 -1.475004 9 1 0 0.000000 -1.566785 -1.475004 10 1 0 1.278842 -1.094895 1.251444 11 1 0 2.123658 -1.275761 -0.341756 12 1 0 1.278842 1.094895 1.251444 13 1 0 -2.123658 1.275761 -0.341756 14 1 0 -1.278842 1.094895 1.251444 15 1 0 -1.278842 -1.094895 1.251444 16 1 0 -2.123658 -1.275761 -0.341756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349305 3.7588870 2.3802223 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 228.8245161748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (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) = -231.602783517 A.U. after 9 cycles Convg = 0.2096D-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 -0.000440956 -0.000371955 -0.001561465 2 6 0.000318898 0.000197714 0.000669936 3 6 -0.000934287 -0.000379494 -0.001324408 4 6 -0.000957223 -0.000039004 -0.001361311 5 6 0.000332634 -0.000006212 0.000692038 6 6 -0.000463892 -0.000031465 -0.001598368 7 1 -0.000163872 0.000032391 -0.000249550 8 1 0.000018316 0.000070288 0.000040351 9 1 0.000026890 -0.000057001 0.000054147 10 1 0.000346269 0.000073081 0.001517530 11 1 -0.000154530 -0.000106303 -0.000234518 12 1 0.000331061 0.000298838 0.001493062 13 1 -0.000093265 0.000033469 -0.000283478 14 1 0.000951337 0.000308317 0.001195006 15 1 0.000966544 0.000082560 0.001219474 16 1 -0.000083923 -0.000105224 -0.000268446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001598368 RMS 0.000682369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001485985 RMS 0.000342825 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 7 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00599 0.01424 0.01703 0.01739 0.02061 Eigenvalues --- 0.04126 0.04138 0.05312 0.05416 0.05545 Eigenvalues --- 0.06300 0.06465 0.06486 0.06650 0.06895 Eigenvalues --- 0.07519 0.07877 0.08189 0.08287 0.08707 Eigenvalues --- 0.09252 0.09839 0.10623 0.14954 0.14977 Eigenvalues --- 0.15912 0.19274 0.22230 0.35931 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36368 0.36929 0.38072 0.39381 0.41520 Eigenvalues --- 0.43175 0.500061000.000001000.000001000.00000 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: D18 D39 D19 D36 D15 1 0.21887 0.21887 0.21564 0.21564 0.21564 D40 D16 D37 D17 D33 1 0.21564 0.21240 0.21240 0.21117 0.21117 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.00307 0.00000 0.00599 2 R2 0.00417 0.00000 0.00000 0.01424 3 R3 0.00346 0.00000 -0.00009 0.01703 4 R4 -0.06460 -0.00307 0.00001 0.01739 5 R5 0.00000 0.00000 0.00000 0.02061 6 R6 0.57949 0.00000 0.00000 0.04126 7 R7 -0.00417 0.00000 0.00000 0.04138 8 R8 -0.00346 0.00000 0.00000 0.05312 9 R9 -0.06460 0.00307 0.00045 0.05416 10 R10 -0.00346 0.00000 0.00000 0.05545 11 R11 -0.00417 0.00000 0.00000 0.06300 12 R12 0.06460 -0.00307 0.00000 0.06465 13 R13 0.00000 0.00000 0.00071 0.06486 14 R14 0.00346 0.00000 0.00000 0.06650 15 R15 0.00417 0.00000 0.00000 0.06895 16 R16 -0.57949 0.00000 -0.00021 0.07519 17 A1 -0.04599 -0.01140 0.00000 0.07877 18 A2 -0.02028 0.00988 0.00000 0.08189 19 A3 -0.01826 -0.00124 0.00000 0.08287 20 A4 0.00000 0.00000 0.00000 0.08707 21 A5 -0.00988 0.00465 -0.00019 0.09252 22 A6 0.00988 -0.00465 0.00000 0.09839 23 A7 -0.10822 -0.00918 0.00007 0.10623 24 A8 0.04599 0.01140 0.00000 0.14954 25 A9 0.02028 -0.00988 0.00000 0.14977 26 A10 -0.04620 -0.01055 0.00000 0.15912 27 A11 -0.00911 0.01419 0.00000 0.19274 28 A12 0.01826 0.00124 -0.00050 0.22230 29 A13 -0.10822 0.00918 0.00086 0.35931 30 A14 -0.00911 -0.01419 0.00000 0.36030 31 A15 -0.04620 0.01055 0.00000 0.36030 32 A16 0.02028 0.00988 0.00000 0.36030 33 A17 0.04599 -0.01140 0.00000 0.36062 34 A18 0.01826 -0.00124 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.00988 0.00465 0.00000 0.36368 37 A21 -0.00988 -0.00465 -0.00085 0.36929 38 A22 -0.02028 -0.00988 -0.00275 0.38072 39 A23 -0.04599 0.01140 0.00000 0.39381 40 A24 -0.01826 0.00124 0.00000 0.41520 41 A25 0.10822 0.00918 0.00000 0.43175 42 A26 0.04620 0.01055 0.00054 0.50006 43 A27 0.00911 -0.01419 0.000001000.00000 44 A28 0.10822 -0.00918 0.000001000.00000 45 A29 0.00911 0.01419 0.000001000.00000 46 A30 0.04620 -0.01055 0.000001000.00000 47 D1 0.16619 -0.08282 0.000001000.00000 48 D2 0.16418 -0.08187 0.000001000.00000 49 D3 -0.01376 -0.08882 0.000001000.00000 50 D4 -0.01577 -0.08788 0.000001000.00000 51 D5 0.05451 -0.09698 0.000001000.00000 52 D6 0.16619 -0.08282 0.000001000.00000 53 D7 -0.01376 -0.08882 0.000001000.00000 54 D8 0.05250 -0.09603 0.000001000.00000 55 D9 0.16418 -0.08187 0.000001000.00000 56 D10 -0.01577 -0.08788 0.000001000.00000 57 D11 0.00000 0.20347 0.000001000.00000 58 D12 0.00078 0.21117 0.000001000.00000 59 D13 0.01192 0.20794 0.000001000.00000 60 D14 -0.01192 0.20794 0.000001000.00000 61 D15 -0.01114 0.21564 0.000001000.00000 62 D16 0.00000 0.21240 0.000001000.00000 63 D17 -0.00078 0.21117 0.000001000.00000 64 D18 0.00000 0.21887 0.000001000.00000 65 D19 0.01114 0.21564 0.000001000.00000 66 D20 -0.05451 -0.09698 0.000001000.00000 67 D21 -0.05250 -0.09603 0.000001000.00000 68 D22 0.01376 -0.08882 0.000001000.00000 69 D23 0.01577 -0.08788 0.000001000.00000 70 D24 -0.16619 -0.08282 0.000001000.00000 71 D25 -0.16418 -0.08187 0.000001000.00000 72 D26 0.01376 -0.08882 0.000001000.00000 73 D27 -0.16619 -0.08282 0.000001000.00000 74 D28 0.01577 -0.08788 0.000001000.00000 75 D29 -0.16418 -0.08187 0.000001000.00000 76 D30 0.05451 -0.09698 0.000001000.00000 77 D31 0.05250 -0.09603 0.000001000.00000 78 D32 0.00000 0.20347 0.000001000.00000 79 D33 0.00078 0.21117 0.000001000.00000 80 D34 0.01192 0.20794 0.000001000.00000 81 D35 -0.01192 0.20794 0.000001000.00000 82 D36 -0.01114 0.21564 0.000001000.00000 83 D37 0.00000 0.21240 0.000001000.00000 84 D38 -0.00078 0.21117 0.000001000.00000 85 D39 0.00000 0.21887 0.000001000.00000 86 D40 0.01114 0.21564 0.000001000.00000 87 D41 -0.05451 -0.09698 0.000001000.00000 88 D42 -0.05250 -0.09603 0.000001000.00000 RFO step: Lambda0=5.992618307D-03 Lambda=-3.85626370D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143030 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 ClnCor: largest displacement from symmetrization is 1.24D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61001 0.00029 0.00000 0.00057 0.00050 2.61051 R2 2.02943 -0.00009 0.00000 0.00000 0.00000 2.02943 R3 2.03374 -0.00149 0.00000 -0.00378 -0.00325 2.03049 R4 2.61001 0.00029 0.00000 0.00056 0.00050 2.61051 R5 2.03407 0.00006 0.00000 -0.00003 -0.00003 2.03404 R6 4.04464 0.00010 0.00000 -0.00067 -0.00060 4.04404 R7 2.02943 -0.00009 0.00000 0.00000 0.00000 2.02943 R8 2.03374 -0.00149 0.00000 -0.00378 -0.00325 2.03049 R9 2.61001 0.00029 0.00000 0.00057 0.00050 2.61051 R10 2.03374 -0.00149 0.00000 -0.00378 -0.00325 2.03049 R11 2.02943 -0.00009 0.00000 0.00000 0.00000 2.02943 R12 2.61001 0.00029 0.00000 0.00056 0.00050 2.61051 R13 2.03407 0.00006 0.00000 -0.00003 -0.00003 2.03404 R14 2.03374 -0.00149 0.00000 -0.00378 -0.00325 2.03049 R15 2.02943 -0.00009 0.00000 0.00000 0.00000 2.02943 R16 4.04464 0.00010 0.00000 -0.00067 -0.00060 4.04404 A1 2.08812 0.00001 0.00000 -0.00005 -0.00006 2.08806 A2 2.07179 0.00018 0.00000 0.00265 0.00233 2.07413 A3 2.00535 -0.00024 0.00000 -0.00374 -0.00327 2.00208 A4 2.12522 -0.00023 0.00000 -0.00151 -0.00131 2.12391 A5 2.04912 0.00012 0.00000 0.00082 0.00071 2.04983 A6 2.04912 0.00012 0.00000 0.00080 0.00071 2.04983 A7 1.80428 0.00001 0.00000 0.00013 0.00013 1.80441 A8 2.08812 0.00001 0.00000 -0.00001 -0.00006 2.08806 A9 2.07179 0.00018 0.00000 0.00262 0.00233 2.07413 A10 1.76343 -0.00001 0.00000 0.00067 0.00060 1.76403 A11 1.59378 0.00009 0.00000 0.00133 0.00115 1.59493 A12 2.00535 -0.00024 0.00000 -0.00373 -0.00327 2.00208 A13 1.80428 0.00001 0.00000 0.00015 0.00013 1.80441 A14 1.59378 0.00009 0.00000 0.00129 0.00115 1.59493 A15 1.76343 -0.00001 0.00000 0.00070 0.00060 1.76403 A16 2.07179 0.00018 0.00000 0.00265 0.00233 2.07413 A17 2.08812 0.00001 0.00000 -0.00005 -0.00006 2.08806 A18 2.00535 -0.00024 0.00000 -0.00374 -0.00327 2.00208 A19 2.12522 -0.00023 0.00000 -0.00151 -0.00131 2.12391 A20 2.04912 0.00012 0.00000 0.00082 0.00071 2.04983 A21 2.04912 0.00012 0.00000 0.00080 0.00071 2.04983 A22 2.07179 0.00018 0.00000 0.00262 0.00233 2.07413 A23 2.08812 0.00001 0.00000 -0.00001 -0.00006 2.08806 A24 2.00535 -0.00024 0.00000 -0.00373 -0.00327 2.00208 A25 1.80428 0.00001 0.00000 0.00015 0.00013 1.80441 A26 1.76343 -0.00001 0.00000 0.00070 0.00060 1.76403 A27 1.59378 0.00009 0.00000 0.00129 0.00115 1.59493 A28 1.80428 0.00001 0.00000 0.00013 0.00013 1.80441 A29 1.59378 0.00009 0.00000 0.00133 0.00115 1.59493 A30 1.76343 -0.00001 0.00000 0.00067 0.00060 1.76403 D1 3.07056 0.00010 0.00000 0.00135 0.00126 3.07183 D2 0.30292 0.00005 0.00000 0.00081 0.00079 0.30371 D3 -0.59897 -0.00007 0.00000 -0.00209 -0.00177 -0.60073 D4 2.91657 -0.00012 0.00000 -0.00263 -0.00224 2.91433 D5 -1.12964 -0.00010 0.00000 -0.00069 -0.00045 -1.13009 D6 -3.07056 -0.00010 0.00000 -0.00160 -0.00126 -3.07183 D7 0.59897 0.00007 0.00000 0.00182 0.00177 0.60073 D8 1.63800 -0.00004 0.00000 -0.00014 0.00003 1.63803 D9 -0.30292 -0.00005 0.00000 -0.00106 -0.00079 -0.30371 D10 -2.91657 0.00012 0.00000 0.00237 0.00224 -2.91433 D11 0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 D12 2.09358 0.00021 0.00000 0.00346 0.00278 2.09636 D13 -2.17040 -0.00001 0.00000 0.00000 -0.00024 -2.17064 D14 2.17040 0.00001 0.00000 0.00062 0.00024 2.17064 D15 -2.01920 0.00023 0.00000 0.00378 0.00302 -2.01618 D16 0.00000 0.00000 0.00000 0.00032 0.00000 0.00000 D17 -2.09358 -0.00021 0.00000 -0.00282 -0.00278 -2.09636 D18 0.00000 0.00000 0.00000 0.00033 0.00000 0.00000 D19 2.01920 -0.00023 0.00000 -0.00313 -0.00302 2.01618 D20 1.12964 0.00010 0.00000 0.00039 0.00045 1.13009 D21 -1.63800 0.00004 0.00000 -0.00015 -0.00003 -1.63803 D22 -0.59897 -0.00007 0.00000 -0.00209 -0.00177 -0.60073 D23 2.91657 -0.00012 0.00000 -0.00263 -0.00224 2.91433 D24 3.07056 0.00010 0.00000 0.00135 0.00126 3.07183 D25 0.30292 0.00005 0.00000 0.00081 0.00079 0.30371 D26 0.59897 0.00007 0.00000 0.00182 0.00177 0.60073 D27 -3.07056 -0.00010 0.00000 -0.00160 -0.00126 -3.07183 D28 -2.91657 0.00012 0.00000 0.00237 0.00224 -2.91433 D29 -0.30292 -0.00005 0.00000 -0.00106 -0.00079 -0.30371 D30 1.12964 0.00010 0.00000 0.00039 0.00045 1.13009 D31 -1.63800 0.00004 0.00000 -0.00015 -0.00003 -1.63803 D32 0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 D33 -2.09358 -0.00021 0.00000 -0.00282 -0.00278 -2.09636 D34 2.17040 0.00001 0.00000 0.00062 0.00024 2.17064 D35 -2.17040 -0.00001 0.00000 0.00000 -0.00024 -2.17064 D36 2.01920 -0.00023 0.00000 -0.00313 -0.00302 2.01618 D37 0.00000 0.00000 0.00000 0.00032 0.00000 0.00000 D38 2.09358 0.00021 0.00000 0.00346 0.00278 2.09636 D39 0.00000 0.00000 0.00000 0.00033 0.00000 0.00000 D40 -2.01920 0.00023 0.00000 0.00378 0.00302 -2.01618 D41 -1.12964 -0.00010 0.00000 -0.00069 -0.00045 -1.13009 D42 1.63800 -0.00004 0.00000 -0.00014 0.00003 1.63803 Item Value Threshold Converged? Maximum Force 0.001486 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.004629 0.001800 NO RMS Displacement 0.001243 0.001200 NO Predicted change in Energy=-1.894455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997662 0.426531 2.401647 2 6 0 -1.678247 0.834879 2.374727 3 6 0 -0.823098 0.459761 1.356721 4 6 0 -0.680104 -1.663041 1.586795 5 6 0 -1.492516 -1.922368 2.673563 6 6 0 -2.854668 -1.696271 2.631721 7 1 0 -3.616158 0.683749 3.241064 8 1 0 -1.235583 1.144325 3.305782 9 1 0 -1.026160 -1.964631 3.642737 10 1 0 -3.378713 -1.857857 1.707708 11 1 0 -3.445604 -1.848196 3.515481 12 1 0 -3.525172 0.316387 1.472060 13 1 0 0.212040 0.742249 1.401529 14 1 0 -1.216576 0.351665 0.362728 15 1 0 -1.070117 -1.822579 0.598377 16 1 0 0.382595 -1.789697 1.675946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381423 0.000000 3 C 2.412820 1.381423 0.000000 4 C 3.225115 2.802986 2.140016 0.000000 5 C 2.802986 2.779606 2.802986 1.381423 0.000000 6 C 2.140016 2.802986 3.225115 2.412820 1.381423 7 H 1.073927 2.128116 3.376700 4.106634 3.409364 8 H 2.106564 1.076370 2.106564 3.338380 3.141707 9 H 3.338380 3.141707 3.338380 2.106564 1.076370 10 H 2.417681 3.253817 3.467810 2.708332 2.120088 11 H 2.572093 3.409364 4.106634 3.376700 2.128116 12 H 1.074491 2.120088 2.708332 3.467810 3.253817 13 H 3.376700 2.128116 1.073927 2.572093 3.409364 14 H 2.708332 2.120088 1.074491 2.417681 3.253817 15 H 3.467810 3.253817 2.417681 1.074491 2.120088 16 H 4.106634 3.409364 2.572093 1.073927 2.128116 6 7 8 9 10 6 C 0.000000 7 H 2.572093 0.000000 8 H 3.338380 2.425584 0.000000 9 H 2.106564 3.726037 3.134168 0.000000 10 H 1.074491 2.977805 4.019943 3.047989 0.000000 11 H 1.073927 2.552478 3.726037 2.425584 1.809035 12 H 2.417681 1.809035 3.047989 4.019943 2.191875 13 H 4.106634 4.247636 2.425584 3.726037 4.443850 14 H 3.467810 3.762059 3.047989 4.019943 3.371319 15 H 2.708332 4.443850 4.019943 3.047989 2.561538 16 H 3.376700 4.955558 3.726037 2.425584 3.762059 11 12 13 14 15 11 H 0.000000 12 H 2.977805 0.000000 13 H 4.955558 3.762059 0.000000 14 H 4.443850 2.561538 1.809035 0.000000 15 H 3.762059 3.371319 2.977805 2.191875 0.000000 16 H 4.247636 4.443850 2.552478 2.977805 1.809035 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 1.206410 1.070008 0.178307 2 6 0 0.000000 1.389803 -0.413837 3 6 0 -1.206410 1.070008 0.178307 4 6 0 -1.206410 -1.070008 0.178307 5 6 0 0.000000 -1.389803 -0.413837 6 6 0 1.206410 -1.070008 0.178307 7 1 0 2.123818 1.276239 -0.340490 8 1 0 0.000000 1.567084 -1.475507 9 1 0 0.000000 -1.567084 -1.475507 10 1 0 1.280769 -1.095938 1.249909 11 1 0 2.123818 -1.276239 -0.340490 12 1 0 1.280769 1.095938 1.249909 13 1 0 -2.123818 1.276239 -0.340490 14 1 0 -1.280769 1.095938 1.249909 15 1 0 -1.280769 -1.095938 1.249909 16 1 0 -2.123818 -1.276239 -0.340490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349394 3.7587055 2.3801798 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 228.8301463731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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) = -231.602802223 A.U. after 8 cycles Convg = 0.3050D-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 -0.000046712 -0.000039831 -0.000183433 2 6 0.000024392 0.000011672 0.000051133 3 6 -0.000113030 -0.000040844 -0.000151566 4 6 -0.000115257 -0.000007776 -0.000155150 5 6 0.000024987 0.000002842 0.000052091 6 6 -0.000048940 -0.000006763 -0.000187017 7 1 -0.000025598 0.000001318 -0.000024654 8 1 0.000001840 0.000007778 0.000004077 9 1 0.000002796 -0.000006415 0.000005615 10 1 0.000051617 0.000006707 0.000187211 11 1 -0.000024840 -0.000009927 -0.000023435 12 1 0.000049355 0.000040281 0.000183572 13 1 -0.000003292 0.000001659 -0.000035372 14 1 0.000111476 0.000041231 0.000153721 15 1 0.000113738 0.000007656 0.000157360 16 1 -0.000002534 -0.000009586 -0.000034153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187211 RMS 0.000080701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000187175 RMS 0.000042057 Search for a saddle point. Step number 20 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 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00599 0.01424 0.01680 0.01838 0.02061 Eigenvalues --- 0.04129 0.04136 0.05312 0.05357 0.05537 Eigenvalues --- 0.06294 0.06466 0.06525 0.06648 0.06897 Eigenvalues --- 0.07497 0.07873 0.08189 0.08286 0.08704 Eigenvalues --- 0.09106 0.09843 0.10603 0.14954 0.14976 Eigenvalues --- 0.15915 0.19264 0.22414 0.35932 0.36030 Eigenvalues --- 0.36030 0.36030 0.36062 0.36062 0.36062 Eigenvalues --- 0.36368 0.36958 0.38280 0.39378 0.41513 Eigenvalues --- 0.43174 0.504521000.000001000.000001000.00000 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: D18 D39 D19 D36 D15 1 0.21886 0.21886 0.21562 0.21562 0.21562 D40 D16 D37 D17 D33 1 0.21562 0.21238 0.21238 0.21117 0.21117 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 0.00307 0.00000 0.00599 2 R2 0.00417 0.00000 0.00000 0.01424 3 R3 0.00346 0.00000 -0.00001 0.01680 4 R4 -0.06461 -0.00307 0.00000 0.01838 5 R5 0.00000 0.00000 0.00000 0.02061 6 R6 0.57945 0.00000 0.00000 0.04129 7 R7 -0.00417 0.00000 0.00000 0.04136 8 R8 -0.00346 0.00000 0.00000 0.05312 9 R9 -0.06461 0.00307 0.00005 0.05357 10 R10 -0.00346 0.00000 0.00000 0.05537 11 R11 -0.00417 0.00000 0.00000 0.06294 12 R12 0.06461 -0.00307 0.00000 0.06466 13 R13 0.00000 0.00000 0.00007 0.06525 14 R14 0.00346 0.00000 0.00000 0.06648 15 R15 0.00417 0.00000 0.00000 0.06897 16 R16 -0.57945 0.00000 -0.00001 0.07497 17 A1 -0.04608 -0.01140 0.00000 0.07873 18 A2 -0.02044 0.00986 0.00000 0.08189 19 A3 -0.01829 -0.00123 0.00000 0.08286 20 A4 0.00000 0.00000 0.00000 0.08704 21 A5 -0.00989 0.00465 -0.00003 0.09106 22 A6 0.00989 -0.00465 0.00000 0.09843 23 A7 -0.10819 -0.00918 0.00002 0.10603 24 A8 0.04608 0.01140 0.00000 0.14954 25 A9 0.02044 -0.00986 0.00000 0.14976 26 A10 -0.04617 -0.01055 0.00000 0.15915 27 A11 -0.00895 0.01420 0.00000 0.19264 28 A12 0.01829 0.00123 -0.00003 0.22414 29 A13 -0.10819 0.00918 0.00012 0.35932 30 A14 -0.00895 -0.01420 0.00000 0.36030 31 A15 -0.04617 0.01055 0.00000 0.36030 32 A16 0.02044 0.00986 0.00000 0.36030 33 A17 0.04608 -0.01140 0.00000 0.36062 34 A18 0.01829 -0.00123 0.00000 0.36062 35 A19 0.00000 0.00000 0.00000 0.36062 36 A20 0.00989 0.00465 0.00000 0.36368 37 A21 -0.00989 -0.00465 -0.00010 0.36958 38 A22 -0.02044 -0.00986 -0.00034 0.38280 39 A23 -0.04608 0.01140 0.00000 0.39378 40 A24 -0.01829 0.00123 0.00000 0.41513 41 A25 0.10819 0.00918 0.00000 0.43174 42 A26 0.04617 0.01055 0.00005 0.50452 43 A27 0.00895 -0.01420 0.000001000.00000 44 A28 0.10819 -0.00918 0.000001000.00000 45 A29 0.00895 0.01420 0.000001000.00000 46 A30 0.04617 -0.01055 0.000001000.00000 47 D1 0.16618 -0.08284 0.000001000.00000 48 D2 0.16417 -0.08189 0.000001000.00000 49 D3 -0.01381 -0.08884 0.000001000.00000 50 D4 -0.01582 -0.08790 0.000001000.00000 51 D5 0.05459 -0.09699 0.000001000.00000 52 D6 0.16618 -0.08284 0.000001000.00000 53 D7 -0.01381 -0.08884 0.000001000.00000 54 D8 0.05258 -0.09604 0.000001000.00000 55 D9 0.16417 -0.08189 0.000001000.00000 56 D10 -0.01582 -0.08790 0.000001000.00000 57 D11 0.00000 0.20348 0.000001000.00000 58 D12 0.00075 0.21117 0.000001000.00000 59 D13 0.01193 0.20793 0.000001000.00000 60 D14 -0.01193 0.20793 0.000001000.00000 61 D15 -0.01118 0.21562 0.000001000.00000 62 D16 0.00000 0.21238 0.000001000.00000 63 D17 -0.00075 0.21117 0.000001000.00000 64 D18 0.00000 0.21886 0.000001000.00000 65 D19 0.01118 0.21562 0.000001000.00000 66 D20 -0.05459 -0.09699 0.000001000.00000 67 D21 -0.05258 -0.09604 0.000001000.00000 68 D22 0.01381 -0.08884 0.000001000.00000 69 D23 0.01582 -0.08790 0.000001000.00000 70 D24 -0.16618 -0.08284 0.000001000.00000 71 D25 -0.16417 -0.08189 0.000001000.00000 72 D26 0.01381 -0.08884 0.000001000.00000 73 D27 -0.16618 -0.08284 0.000001000.00000 74 D28 0.01582 -0.08790 0.000001000.00000 75 D29 -0.16417 -0.08189 0.000001000.00000 76 D30 0.05459 -0.09699 0.000001000.00000 77 D31 0.05258 -0.09604 0.000001000.00000 78 D32 0.00000 0.20348 0.000001000.00000 79 D33 0.00075 0.21117 0.000001000.00000 80 D34 0.01193 0.20793 0.000001000.00000 81 D35 -0.01193 0.20793 0.000001000.00000 82 D36 -0.01118 0.21562 0.000001000.00000 83 D37 0.00000 0.21238 0.000001000.00000 84 D38 -0.00075 0.21117 0.000001000.00000 85 D39 0.00000 0.21886 0.000001000.00000 86 D40 0.01118 0.21562 0.000001000.00000 87 D41 -0.05459 -0.09699 0.000001000.00000 88 D42 -0.05258 -0.09604 0.000001000.00000 RFO step: Lambda0=5.993684629D-03 Lambda=-5.36645746D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016454 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.34D-05 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 0.00002 0.00000 0.00004 0.00003 2.61054 R2 2.02943 0.00000 0.00000 0.00002 0.00002 2.02945 R3 2.03049 -0.00019 0.00000 -0.00047 -0.00043 2.03006 R4 2.61051 0.00002 0.00000 0.00004 0.00003 2.61054 R5 2.03404 0.00001 0.00000 0.00000 0.00000 2.03404 R6 4.04404 0.00001 0.00000 -0.00006 -0.00006 4.04399 R7 2.02943 0.00000 0.00000 0.00002 0.00002 2.02945 R8 2.03049 -0.00019 0.00000 -0.00047 -0.00043 2.03006 R9 2.61051 0.00002 0.00000 0.00004 0.00003 2.61054 R10 2.03049 -0.00019 0.00000 -0.00047 -0.00043 2.03006 R11 2.02943 0.00000 0.00000 0.00002 0.00002 2.02945 R12 2.61051 0.00002 0.00000 0.00004 0.00003 2.61054 R13 2.03404 0.00001 0.00000 0.00000 0.00000 2.03404 R14 2.03049 -0.00019 0.00000 -0.00047 -0.00043 2.03006 R15 2.02943 0.00000 0.00000 0.00002 0.00002 2.02945 R16 4.04404 0.00001 0.00000 -0.00006 -0.00006 4.04399 A1 2.08806 0.00001 0.00000 0.00004 0.00004 2.08810 A2 2.07413 0.00002 0.00000 0.00024 0.00022 2.07435 A3 2.00208 -0.00003 0.00000 -0.00041 -0.00038 2.00169 A4 2.12391 -0.00002 0.00000 -0.00012 -0.00011 2.12380 A5 2.04983 0.00001 0.00000 0.00007 0.00006 2.04989 A6 2.04983 0.00001 0.00000 0.00007 0.00006 2.04989 A7 1.80441 0.00000 0.00000 0.00000 0.00000 1.80441 A8 2.08806 0.00001 0.00000 0.00004 0.00004 2.08810 A9 2.07413 0.00002 0.00000 0.00024 0.00022 2.07435 A10 1.76403 0.00000 0.00000 0.00005 0.00005 1.76408 A11 1.59493 0.00001 0.00000 0.00019 0.00018 1.59511 A12 2.00208 -0.00003 0.00000 -0.00041 -0.00038 2.00169 A13 1.80441 0.00000 0.00000 0.00000 0.00000 1.80441 A14 1.59493 0.00001 0.00000 0.00018 0.00018 1.59511 A15 1.76403 0.00000 0.00000 0.00005 0.00005 1.76408 A16 2.07413 0.00002 0.00000 0.00024 0.00022 2.07435 A17 2.08806 0.00001 0.00000 0.00004 0.00004 2.08810 A18 2.00208 -0.00003 0.00000 -0.00041 -0.00038 2.00169 A19 2.12391 -0.00002 0.00000 -0.00012 -0.00011 2.12380 A20 2.04983 0.00001 0.00000 0.00007 0.00006 2.04989 A21 2.04983 0.00001 0.00000 0.00007 0.00006 2.04989 A22 2.07413 0.00002 0.00000 0.00024 0.00022 2.07435 A23 2.08806 0.00001 0.00000 0.00004 0.00004 2.08810 A24 2.00208 -0.00003 0.00000 -0.00041 -0.00038 2.00169 A25 1.80441 0.00000 0.00000 0.00000 0.00000 1.80441 A26 1.76403 0.00000 0.00000 0.00005 0.00005 1.76408 A27 1.59493 0.00001 0.00000 0.00018 0.00018 1.59511 A28 1.80441 0.00000 0.00000 0.00000 0.00000 1.80441 A29 1.59493 0.00001 0.00000 0.00019 0.00018 1.59511 A30 1.76403 0.00000 0.00000 0.00005 0.00005 1.76408 D1 3.07183 0.00001 0.00000 0.00015 0.00014 3.07197 D2 0.30371 0.00000 0.00000 0.00007 0.00007 0.30378 D3 -0.60073 -0.00001 0.00000 -0.00024 -0.00022 -0.60095 D4 2.91433 -0.00002 0.00000 -0.00031 -0.00028 2.91405 D5 -1.13009 -0.00001 0.00000 -0.00008 -0.00006 -1.13016 D6 -3.07183 -0.00001 0.00000 -0.00016 -0.00014 -3.07197 D7 0.60073 0.00001 0.00000 0.00022 0.00022 0.60095 D8 1.63803 -0.00001 0.00000 -0.00001 0.00000 1.63803 D9 -0.30371 0.00000 0.00000 -0.00009 -0.00007 -0.30378 D10 -2.91433 0.00002 0.00000 0.00029 0.00028 -2.91405 D11 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D12 2.09636 0.00002 0.00000 0.00033 0.00028 2.09664 D13 -2.17064 0.00000 0.00000 -0.00005 -0.00006 -2.17070 D14 2.17064 0.00000 0.00000 0.00009 0.00006 2.17070 D15 -2.01618 0.00003 0.00000 0.00040 0.00035 -2.01584 D16 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D17 -2.09636 -0.00002 0.00000 -0.00029 -0.00028 -2.09664 D18 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D19 2.01618 -0.00003 0.00000 -0.00035 -0.00035 2.01584 D20 1.13009 0.00001 0.00000 0.00006 0.00006 1.13016 D21 -1.63803 0.00001 0.00000 -0.00001 0.00000 -1.63803 D22 -0.60073 -0.00001 0.00000 -0.00024 -0.00022 -0.60095 D23 2.91433 -0.00002 0.00000 -0.00031 -0.00028 2.91405 D24 3.07183 0.00001 0.00000 0.00015 0.00014 3.07197 D25 0.30371 0.00000 0.00000 0.00007 0.00007 0.30378 D26 0.60073 0.00001 0.00000 0.00022 0.00022 0.60095 D27 -3.07183 -0.00001 0.00000 -0.00016 -0.00014 -3.07197 D28 -2.91433 0.00002 0.00000 0.00029 0.00028 -2.91405 D29 -0.30371 0.00000 0.00000 -0.00009 -0.00007 -0.30378 D30 1.13009 0.00001 0.00000 0.00006 0.00006 1.13016 D31 -1.63803 0.00001 0.00000 -0.00001 0.00000 -1.63803 D32 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D33 -2.09636 -0.00002 0.00000 -0.00029 -0.00028 -2.09664 D34 2.17064 0.00000 0.00000 0.00009 0.00006 2.17070 D35 -2.17064 0.00000 0.00000 -0.00005 -0.00006 -2.17070 D36 2.01618 -0.00003 0.00000 -0.00035 -0.00035 2.01584 D37 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D38 2.09636 0.00002 0.00000 0.00033 0.00028 2.09664 D39 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D40 -2.01618 0.00003 0.00000 0.00040 0.00035 -2.01584 D41 -1.13009 -0.00001 0.00000 -0.00008 -0.00006 -1.13016 D42 1.63803 -0.00001 0.00000 -0.00001 0.00000 1.63803 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-2.667412D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3162 1.5089 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0745 1.0747 1.0848 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.3814 1.5089 1.3162 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 1.5531 3.2253 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0745 1.0848 1.0747 -DE/DX = -0.0002 ! ! R9 R(4,5) 1.3814 1.5089 1.3162 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0745 1.0848 1.0747 -DE/DX = -0.0002 ! ! R11 R(4,16) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 1.3162 1.5089 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0745 1.0747 1.0848 -DE/DX = -0.0002 ! ! R15 R(6,11) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 3.2253 1.5531 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6369 121.8669 112.7422 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8387 121.8224 112.8492 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.7105 116.3104 107.7212 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6912 124.8062 124.8062 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4466 119.6772 115.5083 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4466 115.5083 119.6772 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3852 100.0 64.1384 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6369 112.7422 121.8669 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8387 112.8492 121.8224 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0715 111.1914 98.0661 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3828 112.3108 108.8313 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.7105 107.7212 116.3104 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3852 100.0 64.1384 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3828 112.3108 108.8313 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0715 111.1914 98.0661 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8387 112.8492 121.8224 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6369 112.7422 121.8669 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.7105 107.7212 116.3104 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6912 124.8062 124.8062 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4466 115.5083 119.6772 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4466 119.6772 115.5083 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8387 121.8224 112.8492 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6369 121.8669 112.7422 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.7105 116.3104 107.7212 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3852 64.1384 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0715 98.0661 111.1914 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3828 108.8313 112.3108 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3852 64.1384 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3828 108.8313 112.3108 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0715 98.0661 111.1914 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0027 179.0909 -127.2046 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4011 0.1824 53.8461 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4196 -1.1177 -4.8758 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9788 179.9739 176.1749 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7494 -114.6366 -95.8521 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0027 127.2046 -179.0909 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4196 4.8758 1.1177 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8521 64.3127 83.0563 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4011 -53.8461 -0.1824 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9788 -176.1749 -179.9739 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1127 119.9048 116.9875 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3685 -119.2999 -121.5923 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3685 119.2999 121.5923 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5189 -120.7953 -121.4202 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1127 -119.9048 -116.9875 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.5189 120.7953 121.4202 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7494 114.6366 95.8521 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8521 -64.3127 -83.0563 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4196 -4.8758 -1.1177 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9788 176.1749 179.9739 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0027 -127.2046 179.0909 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4011 53.8461 0.1824 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4196 1.1177 4.8758 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0027 -179.0909 127.2046 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9788 -179.9739 -176.1749 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4011 -0.1824 -53.8461 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7494 95.8521 114.6366 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8521 -83.0563 -64.3127 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1127 -116.9875 -119.9048 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3685 121.5923 119.2999 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3685 -121.5923 -119.2999 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5189 121.4202 120.7953 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1127 116.9875 119.9048 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.5189 -121.4202 -120.7953 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7494 -95.8521 -114.6366 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8521 83.0563 64.3127 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997662 0.426531 2.401647 2 6 0 -1.678247 0.834879 2.374727 3 6 0 -0.823098 0.459761 1.356721 4 6 0 -0.680104 -1.663041 1.586795 5 6 0 -1.492516 -1.922368 2.673563 6 6 0 -2.854668 -1.696271 2.631721 7 1 0 -3.616158 0.683749 3.241064 8 1 0 -1.235583 1.144325 3.305782 9 1 0 -1.026160 -1.964631 3.642737 10 1 0 -3.378713 -1.857857 1.707708 11 1 0 -3.445604 -1.848196 3.515481 12 1 0 -3.525172 0.316387 1.472060 13 1 0 0.212040 0.742249 1.401529 14 1 0 -1.216576 0.351665 0.362728 15 1 0 -1.070117 -1.822579 0.598377 16 1 0 0.382595 -1.789697 1.675946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381423 0.000000 3 C 2.412820 1.381423 0.000000 4 C 3.225115 2.802986 2.140016 0.000000 5 C 2.802986 2.779606 2.802986 1.381423 0.000000 6 C 2.140016 2.802986 3.225115 2.412820 1.381423 7 H 1.073927 2.128116 3.376700 4.106634 3.409364 8 H 2.106564 1.076370 2.106564 3.338380 3.141707 9 H 3.338380 3.141707 3.338380 2.106564 1.076370 10 H 2.417681 3.253817 3.467810 2.708332 2.120088 11 H 2.572093 3.409364 4.106634 3.376700 2.128116 12 H 1.074491 2.120088 2.708332 3.467810 3.253817 13 H 3.376700 2.128116 1.073927 2.572093 3.409364 14 H 2.708332 2.120088 1.074491 2.417681 3.253817 15 H 3.467810 3.253817 2.417681 1.074491 2.120088 16 H 4.106634 3.409364 2.572093 1.073927 2.128116 6 7 8 9 10 6 C 0.000000 7 H 2.572093 0.000000 8 H 3.338380 2.425584 0.000000 9 H 2.106564 3.726037 3.134168 0.000000 10 H 1.074491 2.977805 4.019943 3.047989 0.000000 11 H 1.073927 2.552478 3.726037 2.425584 1.809035 12 H 2.417681 1.809035 3.047989 4.019943 2.191875 13 H 4.106634 4.247636 2.425584 3.726037 4.443850 14 H 3.467810 3.762059 3.047989 4.019943 3.371319 15 H 2.708332 4.443850 4.019943 3.047989 2.561538 16 H 3.376700 4.955558 3.726037 2.425584 3.762059 11 12 13 14 15 11 H 0.000000 12 H 2.977805 0.000000 13 H 4.955558 3.762059 0.000000 14 H 4.443850 2.561538 1.809035 0.000000 15 H 3.762059 3.371319 2.977805 2.191875 0.000000 16 H 4.247636 4.443850 2.552478 2.977805 1.809035 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 1.206410 1.070008 0.178307 2 6 0 0.000000 1.389803 -0.413837 3 6 0 -1.206410 1.070008 0.178307 4 6 0 -1.206410 -1.070008 0.178307 5 6 0 0.000000 -1.389803 -0.413837 6 6 0 1.206410 -1.070008 0.178307 7 1 0 2.123818 1.276239 -0.340490 8 1 0 0.000000 1.567084 -1.475507 9 1 0 0.000000 -1.567084 -1.475507 10 1 0 1.280769 -1.095938 1.249909 11 1 0 2.123818 -1.276239 -0.340490 12 1 0 1.280769 1.095938 1.249909 13 1 0 -2.123818 1.276239 -0.340490 14 1 0 -1.280769 1.095938 1.249909 15 1 0 -1.280769 -1.095938 1.249909 16 1 0 -2.123818 -1.276239 -0.340490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349394 3.7587055 2.3801798 ********************************************************************** 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 -- -11.16956 -11.16900 -11.16866 -11.16838 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03910 -0.94466 -0.87852 Alpha occ. eigenvalues -- -0.77579 -0.72499 -0.66475 -0.62742 -0.61199 Alpha occ. eigenvalues -- -0.56340 -0.54068 -0.52284 -0.50448 -0.48521 Alpha occ. eigenvalues -- -0.47657 -0.31346 -0.29216 Alpha virt. eigenvalues -- 0.14565 0.17065 0.26437 0.28734 0.30571 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35697 0.37639 0.38685 Alpha virt. eigenvalues -- 0.38921 0.42533 0.43027 0.48107 0.53551 Alpha virt. eigenvalues -- 0.59316 0.63307 0.84110 0.87182 0.96817 Alpha virt. eigenvalues -- 0.96900 0.98628 1.00493 1.01010 1.07040 Alpha virt. eigenvalues -- 1.08307 1.09473 1.12975 1.16181 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25779 1.31744 1.32581 1.32648 Alpha virt. eigenvalues -- 1.36829 1.37288 1.37371 1.40829 1.41330 Alpha virt. eigenvalues -- 1.43842 1.46685 1.47381 1.61220 1.78613 Alpha virt. eigenvalues -- 1.84882 1.86654 1.97396 2.11062 2.63486 Alpha virt. eigenvalues -- 2.69580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342172 0.439167 -0.105771 -0.020012 -0.032986 0.081157 2 C 0.439167 5.282085 0.439167 -0.032986 -0.086014 -0.032986 3 C -0.105771 0.439167 5.342172 0.081157 -0.032986 -0.020012 4 C -0.020012 -0.032986 0.081157 5.342172 0.439167 -0.105771 5 C -0.032986 -0.086014 -0.032986 0.439167 5.282085 0.439167 6 C 0.081157 -0.032986 -0.020012 -0.105771 0.439167 5.342172 7 H 0.392472 -0.044241 0.003246 0.000120 0.000417 -0.009494 8 H -0.043477 0.407751 -0.043477 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043477 0.407751 -0.043477 10 H -0.016295 -0.000074 0.000333 0.000912 -0.054334 0.395190 11 H -0.009494 0.000417 0.000120 0.003246 -0.044241 0.392472 12 H 0.395190 -0.054334 0.000912 0.000333 -0.000074 -0.016295 13 H 0.003246 -0.044241 0.392472 -0.009494 0.000417 0.000120 14 H 0.000912 -0.054334 0.395190 -0.016295 -0.000074 0.000333 15 H 0.000333 -0.000074 -0.016295 0.395190 -0.054334 0.000912 16 H 0.000120 0.000417 -0.009494 0.392472 -0.044241 0.003246 7 8 9 10 11 12 1 C 0.392472 -0.043477 0.000474 -0.016295 -0.009494 0.395190 2 C -0.044241 0.407751 -0.000293 -0.000074 0.000417 -0.054334 3 C 0.003246 -0.043477 0.000474 0.000333 0.000120 0.000912 4 C 0.000120 0.000474 -0.043477 0.000912 0.003246 0.000333 5 C 0.000417 -0.000293 0.407751 -0.054334 -0.044241 -0.000074 6 C -0.009494 0.000474 -0.043477 0.395190 0.392472 -0.016295 7 H 0.468274 -0.002368 -0.000007 0.000226 -0.000080 -0.023448 8 H -0.002368 0.469780 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469780 0.002374 -0.002368 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477479 -0.023448 -0.001578 11 H -0.000080 -0.000007 -0.002368 -0.023448 0.468274 0.000226 12 H -0.023448 0.002374 -0.000006 -0.001578 0.000226 0.477479 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001747 15 H -0.000004 -0.000006 0.002374 0.001747 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000912 0.000333 0.000120 2 C -0.044241 -0.054334 -0.000074 0.000417 3 C 0.392472 0.395190 -0.016295 -0.009494 4 C -0.009494 -0.016295 0.395190 0.392472 5 C 0.000417 -0.000074 -0.054334 -0.044241 6 C 0.000120 0.000333 0.000912 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002368 10 H -0.000004 -0.000069 0.001747 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001747 -0.000069 -0.000004 13 H 0.468274 -0.023448 0.000226 -0.000080 14 H -0.023448 0.477479 -0.001578 0.000226 15 H 0.000226 -0.001578 0.477479 -0.023448 16 H -0.000080 0.000226 -0.023448 0.468274 Mulliken atomic charges: 1 1 C -0.427208 2 C -0.219428 3 C -0.427208 4 C -0.427208 5 C -0.219428 6 C -0.427208 7 H 0.214976 8 H 0.208740 9 H 0.208740 10 H 0.217577 11 H 0.214976 12 H 0.217577 13 H 0.214976 14 H 0.217577 15 H 0.217577 16 H 0.214976 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005344 2 C -0.010688 3 C 0.005344 4 C 0.005344 5 C -0.010688 6 C 0.005344 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1577 Tot= 0.1577 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7163 YY= -44.8257 ZZ= -36.1433 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1788 YY= -5.9306 ZZ= 2.7518 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4138 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4305 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2529 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7779 YYYY= -435.1955 ZZZZ= -89.1482 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4777 XXZZ= -68.2341 YYZZ= -76.0047 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288301463731D+02 E-N=-9.960050939773D+02 KE= 2.312124981188D+02 Symmetry A1 KE= 7.439031074512D+01 Symmetry A2 KE= 3.974658811963D+01 Symmetry B1 KE= 4.104571891925D+01 Symmetry B2 KE= 7.602988033477D+01 1|1|UNPC-CHWS-LAP18|FTS|RHF|3-21G|C6H10|DM108|14-Dec-2010|0||# opt=qst 2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.99766 17659,0.4265310996,2.4016472263|C,-1.6782467819,0.8348790655,2.3747270 639|C,-0.8230982057,0.4597609004,1.3567212038|C,-0.6801040554,-1.66304 07248,1.5867945183|C,-1.4925157167,-1.9223680406,2.6735627973|C,-2.854 6676156,-1.6962705256,2.6317205407|H,-3.6161581312,0.6837492961,3.2410 635294|H,-1.2355828607,1.1443252858,3.3057821318|H,-1.026160276,-1.964 6312853,3.642736812|H,-3.3787125812,-1.8578569488,1.7077084629|H,-3.44 560362,-1.8481961927,3.5154806411|H,-3.5251719394,0.3163869833,1.47205 97324|H,0.2120402718,0.7422485153,1.4015292874|H,-1.2165761465,0.35166 49489,0.3627282493|H,-1.0701167883,-1.8225789833,0.5983769798|H,0.3825 947831,-1.7896969735,1.6759463991||Version=IA32W-G09RevB.01|State=1-A1 |HF=-231.6028022|RMSD=3.050e-009|RMSF=8.070e-005|Dipole=-0.0265563,-0. 0078055,-0.0555137|Quadrupole=2.2749462,-4.3057779,2.0308317,0.4318004 ,-0.1702824,0.6865203|PG=C02V [SGV(C2H2),X(C4H8)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 3 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 14 14:44:32 2010. 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: \\icfs16.cc.ic.ac.uk\dm108\mod3\transwork.chk Charge = 0 Multiplicity = 1 C,0,-2.9976617659,0.4265310996,2.4016472263 C,0,-1.6782467819,0.8348790655,2.3747270639 C,0,-0.8230982057,0.4597609004,1.3567212038 C,0,-0.6801040554,-1.6630407248,1.5867945183 C,0,-1.4925157167,-1.9223680406,2.6735627973 C,0,-2.8546676156,-1.6962705256,2.6317205407 H,0,-3.6161581312,0.6837492961,3.2410635294 H,0,-1.2355828607,1.1443252858,3.3057821318 H,0,-1.026160276,-1.9646312853,3.642736812 H,0,-3.3787125812,-1.8578569488,1.7077084629 H,0,-3.44560362,-1.8481961927,3.5154806411 H,0,-3.5251719394,0.3163869833,1.4720597324 H,0,0.2120402718,0.7422485153,1.4015292874 H,0,-1.2165761465,0.3516649489,0.3627282493 H,0,-1.0701167883,-1.8225789833,0.5983769798 H,0,0.3825947831,-1.7896969735,1.6759463991 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0745 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0745 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0745 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0745 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6369 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8387 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.7105 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6912 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4466 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4466 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3852 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6369 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8387 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0715 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3828 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.7105 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3852 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3828 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0715 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8387 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6369 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.7105 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6912 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4466 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4466 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8387 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6369 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.7105 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3852 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0715 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3828 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3852 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3828 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0715 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0027 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4011 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4196 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9788 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7494 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.0027 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4196 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8521 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4011 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9788 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1127 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3685 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3685 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.5189 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1127 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.5189 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7494 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8521 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4196 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9788 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.0027 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4011 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4196 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0027 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9788 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4011 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7494 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8521 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1127 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3685 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3685 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.5189 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1127 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.5189 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7494 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8521 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 -2.997662 0.426531 2.401647 2 6 0 -1.678247 0.834879 2.374727 3 6 0 -0.823098 0.459761 1.356721 4 6 0 -0.680104 -1.663041 1.586795 5 6 0 -1.492516 -1.922368 2.673563 6 6 0 -2.854668 -1.696271 2.631721 7 1 0 -3.616158 0.683749 3.241064 8 1 0 -1.235583 1.144325 3.305782 9 1 0 -1.026160 -1.964631 3.642737 10 1 0 -3.378713 -1.857857 1.707708 11 1 0 -3.445604 -1.848196 3.515481 12 1 0 -3.525172 0.316387 1.472060 13 1 0 0.212040 0.742249 1.401529 14 1 0 -1.216576 0.351665 0.362728 15 1 0 -1.070117 -1.822579 0.598377 16 1 0 0.382595 -1.789697 1.675946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381423 0.000000 3 C 2.412820 1.381423 0.000000 4 C 3.225115 2.802986 2.140016 0.000000 5 C 2.802986 2.779606 2.802986 1.381423 0.000000 6 C 2.140016 2.802986 3.225115 2.412820 1.381423 7 H 1.073927 2.128116 3.376700 4.106634 3.409364 8 H 2.106564 1.076370 2.106564 3.338380 3.141707 9 H 3.338380 3.141707 3.338380 2.106564 1.076370 10 H 2.417681 3.253817 3.467810 2.708332 2.120088 11 H 2.572093 3.409364 4.106634 3.376700 2.128116 12 H 1.074491 2.120088 2.708332 3.467810 3.253817 13 H 3.376700 2.128116 1.073927 2.572093 3.409364 14 H 2.708332 2.120088 1.074491 2.417681 3.253817 15 H 3.467810 3.253817 2.417681 1.074491 2.120088 16 H 4.106634 3.409364 2.572093 1.073927 2.128116 6 7 8 9 10 6 C 0.000000 7 H 2.572093 0.000000 8 H 3.338380 2.425584 0.000000 9 H 2.106564 3.726037 3.134168 0.000000 10 H 1.074491 2.977805 4.019943 3.047989 0.000000 11 H 1.073927 2.552478 3.726037 2.425584 1.809035 12 H 2.417681 1.809035 3.047989 4.019943 2.191875 13 H 4.106634 4.247636 2.425584 3.726037 4.443850 14 H 3.467810 3.762059 3.047989 4.019943 3.371319 15 H 2.708332 4.443850 4.019943 3.047989 2.561538 16 H 3.376700 4.955558 3.726037 2.425584 3.762059 11 12 13 14 15 11 H 0.000000 12 H 2.977805 0.000000 13 H 4.955558 3.762059 0.000000 14 H 4.443850 2.561538 1.809035 0.000000 15 H 3.762059 3.371319 2.977805 2.191875 0.000000 16 H 4.247636 4.443850 2.552478 2.977805 1.809035 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 1.206410 1.070008 0.178307 2 6 0 0.000000 1.389803 -0.413837 3 6 0 -1.206410 1.070008 0.178307 4 6 0 -1.206410 -1.070008 0.178307 5 6 0 0.000000 -1.389803 -0.413837 6 6 0 1.206410 -1.070008 0.178307 7 1 0 2.123818 1.276239 -0.340490 8 1 0 0.000000 1.567084 -1.475507 9 1 0 0.000000 -1.567084 -1.475507 10 1 0 1.280769 -1.095938 1.249909 11 1 0 2.123818 -1.276239 -0.340490 12 1 0 1.280769 1.095938 1.249909 13 1 0 -2.123818 1.276239 -0.340490 14 1 0 -1.280769 1.095938 1.249909 15 1 0 -1.280769 -1.095938 1.249909 16 1 0 -2.123818 -1.276239 -0.340490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349394 3.7587055 2.3801798 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 228.8301463731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 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: \\icfs16.cc.ic.ac.uk\dm108\mod3\transwork.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) = -231.602802223 A.U. after 1 cycles Convg = 0.3743D-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 4.04D+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= 8.24D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.04D-13 3.04D-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= 6.85D-03 3.64D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 2.28D-04 3.31D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-06 2.83D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.35D-08 2.82D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.62D-10 2.36D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-12 2.68D-07. 7 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 2.48D-14 2.31D-08. Inverted reduced A of dimension 112 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 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 -- -11.16956 -11.16900 -11.16866 -11.16838 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03910 -0.94466 -0.87852 Alpha occ. eigenvalues -- -0.77579 -0.72499 -0.66475 -0.62742 -0.61199 Alpha occ. eigenvalues -- -0.56340 -0.54068 -0.52284 -0.50448 -0.48521 Alpha occ. eigenvalues -- -0.47657 -0.31346 -0.29216 Alpha virt. eigenvalues -- 0.14565 0.17065 0.26437 0.28734 0.30571 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35697 0.37639 0.38685 Alpha virt. eigenvalues -- 0.38921 0.42533 0.43027 0.48107 0.53551 Alpha virt. eigenvalues -- 0.59316 0.63307 0.84110 0.87182 0.96817 Alpha virt. eigenvalues -- 0.96900 0.98628 1.00493 1.01010 1.07040 Alpha virt. eigenvalues -- 1.08307 1.09473 1.12975 1.16181 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25779 1.31744 1.32581 1.32648 Alpha virt. eigenvalues -- 1.36829 1.37288 1.37371 1.40829 1.41330 Alpha virt. eigenvalues -- 1.43842 1.46685 1.47381 1.61220 1.78613 Alpha virt. eigenvalues -- 1.84882 1.86654 1.97396 2.11062 2.63486 Alpha virt. eigenvalues -- 2.69580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342172 0.439167 -0.105771 -0.020012 -0.032986 0.081157 2 C 0.439167 5.282085 0.439167 -0.032986 -0.086014 -0.032986 3 C -0.105771 0.439167 5.342172 0.081157 -0.032986 -0.020012 4 C -0.020012 -0.032986 0.081157 5.342172 0.439167 -0.105771 5 C -0.032986 -0.086014 -0.032986 0.439167 5.282085 0.439167 6 C 0.081157 -0.032986 -0.020012 -0.105771 0.439167 5.342172 7 H 0.392472 -0.044241 0.003246 0.000120 0.000417 -0.009494 8 H -0.043477 0.407751 -0.043477 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043477 0.407751 -0.043477 10 H -0.016295 -0.000074 0.000333 0.000912 -0.054334 0.395190 11 H -0.009494 0.000417 0.000120 0.003246 -0.044241 0.392472 12 H 0.395190 -0.054334 0.000912 0.000333 -0.000074 -0.016295 13 H 0.003246 -0.044241 0.392472 -0.009494 0.000417 0.000120 14 H 0.000912 -0.054334 0.395190 -0.016295 -0.000074 0.000333 15 H 0.000333 -0.000074 -0.016295 0.395190 -0.054334 0.000912 16 H 0.000120 0.000417 -0.009494 0.392472 -0.044241 0.003246 7 8 9 10 11 12 1 C 0.392472 -0.043477 0.000474 -0.016295 -0.009494 0.395190 2 C -0.044241 0.407751 -0.000293 -0.000074 0.000417 -0.054334 3 C 0.003246 -0.043477 0.000474 0.000333 0.000120 0.000912 4 C 0.000120 0.000474 -0.043477 0.000912 0.003246 0.000333 5 C 0.000417 -0.000293 0.407751 -0.054334 -0.044241 -0.000074 6 C -0.009494 0.000474 -0.043477 0.395190 0.392472 -0.016295 7 H 0.468274 -0.002368 -0.000007 0.000226 -0.000080 -0.023448 8 H -0.002368 0.469780 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469780 0.002374 -0.002368 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477479 -0.023448 -0.001578 11 H -0.000080 -0.000007 -0.002368 -0.023448 0.468274 0.000226 12 H -0.023448 0.002374 -0.000006 -0.001578 0.000226 0.477479 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001747 15 H -0.000004 -0.000006 0.002374 0.001747 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000912 0.000333 0.000120 2 C -0.044241 -0.054334 -0.000074 0.000417 3 C 0.392472 0.395190 -0.016295 -0.009494 4 C -0.009494 -0.016295 0.395190 0.392472 5 C 0.000417 -0.000074 -0.054334 -0.044241 6 C 0.000120 0.000333 0.000912 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002368 10 H -0.000004 -0.000069 0.001747 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001747 -0.000069 -0.000004 13 H 0.468274 -0.023448 0.000226 -0.000080 14 H -0.023448 0.477479 -0.001578 0.000226 15 H 0.000226 -0.001578 0.477479 -0.023448 16 H -0.000080 0.000226 -0.023448 0.468274 Mulliken atomic charges: 1 1 C -0.427208 2 C -0.219428 3 C -0.427208 4 C -0.427208 5 C -0.219428 6 C -0.427208 7 H 0.214976 8 H 0.208740 9 H 0.208740 10 H 0.217577 11 H 0.214976 12 H 0.217577 13 H 0.214976 14 H 0.217577 15 H 0.217577 16 H 0.214976 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005344 2 C -0.010688 3 C 0.005344 4 C 0.005344 5 C -0.010688 6 C 0.005344 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064390 2 C -0.168909 3 C 0.064390 4 C 0.064390 5 C -0.168909 6 C 0.064390 7 H 0.004970 8 H 0.022863 9 H 0.022863 10 H 0.003663 11 H 0.004970 12 H 0.003663 13 H 0.004970 14 H 0.003663 15 H 0.003663 16 H 0.004970 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073023 2 C -0.146046 3 C 0.073023 4 C 0.073023 5 C -0.146046 6 C 0.073023 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): = 587.7978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1577 Tot= 0.1577 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7163 YY= -44.8257 ZZ= -36.1433 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1788 YY= -5.9306 ZZ= 2.7518 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4138 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4305 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2529 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7779 YYYY= -435.1955 ZZZZ= -89.1482 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4777 XXZZ= -68.2341 YYZZ= -76.0047 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288301463731D+02 E-N=-9.960050939688D+02 KE= 2.312124981127D+02 Symmetry A1 KE= 7.439031073418D+01 Symmetry A2 KE= 3.974658812632D+01 Symmetry B1 KE= 4.104571892012D+01 Symmetry B2 KE= 7.602988033204D+01 Exact polarizability: 74.235 0.000 63.750 0.000 0.000 50.345 Approx polarizability: 74.159 0.000 59.561 0.000 0.000 47.606 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 --- -839.6110 -3.3532 -0.0022 -0.0005 0.0003 8.7120 Low frequencies --- 9.3291 155.7969 382.0999 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -839.6110 155.7969 382.0999 Red. masses -- 8.4677 2.2265 5.3960 Frc consts -- 3.5170 0.0318 0.4642 IR Inten -- 1.6137 0.0000 0.0609 Raman Activ -- 26.9939 0.1946 42.1353 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 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 0.29 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 0.29 0.00 4 6 -0.06 0.40 0.03 0.04 0.01 0.16 -0.01 -0.29 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 -0.29 0.00 7 1 0.01 0.02 -0.03 0.04 0.05 0.33 0.02 0.28 0.01 8 1 0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.36 0.03 9 1 0.05 0.00 0.00 -0.19 0.00 0.00 0.00 -0.36 0.03 10 1 -0.06 0.27 -0.03 0.22 -0.12 -0.17 0.00 -0.08 0.00 11 1 0.01 -0.02 -0.03 -0.04 0.05 -0.33 0.02 -0.28 0.01 12 1 -0.06 -0.27 -0.03 -0.22 -0.12 0.17 0.00 0.08 0.00 13 1 0.01 -0.02 0.03 0.04 -0.05 -0.33 -0.02 0.28 0.01 14 1 -0.06 0.27 0.03 -0.22 0.12 -0.17 0.00 0.08 0.00 15 1 -0.06 -0.27 0.03 0.22 0.12 0.17 0.00 -0.08 0.00 16 1 0.01 0.02 0.03 -0.04 -0.05 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 395.2018 441.9523 459.4666 Red. masses -- 4.5463 2.1421 2.1560 Frc consts -- 0.4184 0.2465 0.2682 IR Inten -- 0.0000 12.1964 0.0035 Raman Activ -- 21.0846 18.1795 1.8104 Depolar (P) -- 0.7500 0.7500 0.1171 Depolar (U) -- 0.8571 0.8571 0.2096 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 0.16 0.23 0.04 0.00 -0.04 -0.09 -0.02 0.03 -0.14 8 1 0.17 0.00 0.00 0.00 0.54 0.07 0.00 0.47 0.17 9 1 -0.17 0.00 0.00 0.00 0.54 -0.07 0.00 -0.47 0.17 10 1 -0.17 0.22 -0.04 -0.06 -0.24 0.09 0.20 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 0.17 0.22 0.04 0.06 -0.24 -0.09 0.20 -0.18 -0.06 13 1 0.16 -0.23 -0.04 0.00 -0.04 -0.09 0.02 0.03 -0.14 14 1 0.17 -0.22 -0.04 -0.06 -0.24 -0.09 -0.20 -0.18 -0.06 15 1 -0.17 -0.22 0.04 0.06 -0.24 0.09 -0.20 0.18 -0.06 16 1 -0.16 -0.23 0.04 0.00 -0.04 0.09 0.02 -0.03 -0.14 7 8 9 B2 A1 A1 Frequencies -- 460.2752 494.5721 858.7801 Red. masses -- 1.7192 1.8156 1.4356 Frc consts -- 0.2146 0.2617 0.6238 IR Inten -- 2.7832 0.0409 0.1261 Raman Activ -- 0.6344 8.1782 5.1346 Depolar (P) -- 0.7500 0.1994 0.7299 Depolar (U) -- 0.8571 0.3326 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.03 0.09 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 -0.09 0.05 -0.02 0.03 0.00 0.01 4 6 0.09 0.01 0.03 -0.09 -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 0.09 -0.05 -0.02 -0.03 0.00 0.01 7 1 -0.04 -0.03 -0.28 -0.03 -0.01 -0.25 -0.03 -0.38 -0.13 8 1 0.00 -0.13 0.10 0.00 -0.31 0.04 0.00 -0.23 -0.07 9 1 0.00 -0.13 -0.10 0.00 0.31 0.04 0.00 0.23 -0.07 10 1 -0.36 0.09 0.05 0.32 -0.12 -0.04 0.08 -0.21 0.00 11 1 0.04 -0.03 0.28 -0.03 0.01 -0.25 -0.03 0.38 -0.13 12 1 0.36 0.09 -0.05 0.32 0.12 -0.04 0.08 0.21 0.00 13 1 0.04 -0.03 -0.28 0.03 -0.01 -0.25 0.03 -0.38 -0.13 14 1 -0.36 0.09 -0.05 -0.32 0.12 -0.04 -0.08 0.21 0.00 15 1 0.36 0.09 0.05 -0.32 -0.12 -0.04 -0.08 -0.21 0.00 16 1 -0.04 -0.03 0.28 0.03 0.01 -0.25 0.03 0.38 -0.13 10 11 12 B1 B2 B1 Frequencies -- 865.9243 872.1737 886.4819 Red. masses -- 1.2588 1.4570 1.0892 Frc consts -- 0.5561 0.6530 0.5043 IR Inten -- 16.3645 71.9074 6.9182 Raman Activ -- 1.1736 6.2515 0.5872 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 -0.30 0.04 0.01 -0.38 -0.04 -0.07 -0.36 -0.20 8 1 0.06 0.00 0.00 0.00 -0.39 -0.09 0.09 0.00 0.00 9 1 0.06 0.00 0.00 0.00 -0.39 0.09 0.09 0.00 0.00 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 -0.12 -0.37 -0.03 0.02 0.12 0.02 0.18 0.19 0.02 13 1 0.06 0.30 -0.04 -0.01 -0.38 -0.04 -0.07 0.36 0.20 14 1 -0.12 0.37 0.03 -0.02 0.12 0.02 0.18 -0.19 -0.02 15 1 -0.12 -0.37 0.03 0.02 0.12 -0.02 0.18 0.19 -0.02 16 1 0.06 -0.30 -0.04 0.01 -0.38 0.04 -0.07 -0.36 0.20 13 14 15 A2 A2 A1 Frequencies -- 981.7391 1085.7476 1105.9530 Red. masses -- 1.2291 1.0424 1.8261 Frc consts -- 0.6979 0.7240 1.3160 IR Inten -- 0.0000 0.0000 2.6489 Raman Activ -- 0.7865 3.8550 7.1235 Depolar (P) -- 0.7500 0.7500 0.0483 Depolar (U) -- 0.8571 0.8571 0.0921 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 0.11 0.27 0.19 -0.15 0.25 -0.14 -0.20 -0.18 -0.23 8 1 -0.14 0.00 0.00 0.19 0.00 0.00 0.00 0.41 0.11 9 1 0.14 0.00 0.00 -0.19 0.00 0.00 0.00 -0.41 0.11 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 -0.20 -0.27 -0.04 0.26 -0.24 0.01 0.07 -0.09 -0.01 13 1 0.11 -0.27 -0.19 -0.15 -0.25 0.14 0.20 -0.18 -0.23 14 1 -0.20 0.27 0.04 0.26 0.24 -0.01 -0.07 -0.09 -0.01 15 1 0.20 0.27 -0.04 -0.26 0.24 0.01 -0.07 0.09 -0.01 16 1 -0.11 -0.27 0.19 0.15 -0.25 -0.14 0.20 0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1119.8647 1131.3442 1160.8788 Red. masses -- 1.0766 1.9141 1.2632 Frc consts -- 0.7955 1.4435 1.0030 IR Inten -- 0.2044 26.3109 0.1531 Raman Activ -- 0.0001 0.1121 19.4832 Depolar (P) -- 0.7500 0.7500 0.3185 Depolar (U) -- 0.8571 0.8571 0.4831 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 -0.17 0.19 -0.15 0.32 -0.05 0.27 -0.20 0.36 -0.10 8 1 0.26 0.00 0.00 0.00 -0.18 -0.07 0.00 -0.13 0.00 9 1 0.26 0.00 0.00 0.00 -0.18 0.07 0.00 0.13 0.00 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 0.25 -0.25 0.01 -0.08 -0.17 0.01 0.03 0.24 -0.01 13 1 -0.17 -0.19 0.15 -0.32 -0.05 0.27 0.20 0.36 -0.10 14 1 0.25 0.25 -0.01 0.08 -0.17 0.01 -0.03 0.24 -0.01 15 1 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 -0.01 16 1 -0.17 0.19 0.15 0.32 -0.05 -0.27 0.20 -0.36 -0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.5742 1188.7113 1198.5121 Red. masses -- 1.2215 1.2163 1.2361 Frc consts -- 0.9727 1.0127 1.0461 IR Inten -- 31.4176 0.0000 0.0000 Raman Activ -- 2.9669 5.3001 6.8968 Depolar (P) -- 0.7500 0.1500 0.7500 Depolar (U) -- 0.8571 0.2608 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 0.07 -0.35 -0.02 0.05 -0.03 0.02 -0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.44 0.02 0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.02 -0.02 0.00 0.00 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 0.02 0.09 0.03 0.02 0.38 0.03 -0.02 0.36 0.00 13 1 -0.07 -0.35 -0.02 -0.05 -0.03 0.02 -0.05 -0.33 -0.04 14 1 -0.02 0.09 0.03 -0.02 0.38 0.03 -0.02 -0.36 0.00 15 1 0.02 0.09 -0.03 -0.02 -0.38 0.03 0.02 -0.36 0.00 16 1 0.07 -0.35 0.02 -0.05 0.03 0.02 0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1219.0634 1396.7634 1403.3116 Red. masses -- 1.2695 1.4484 2.0923 Frc consts -- 1.1115 1.6649 2.4276 IR Inten -- 20.5393 3.5425 2.1084 Raman Activ -- 3.2755 7.0451 2.6165 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 -0.05 -0.13 -0.09 -0.08 0.11 -0.06 -0.07 0.15 -0.04 8 1 0.00 -0.15 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 9 1 0.00 -0.15 0.02 0.50 0.00 0.00 0.00 0.04 0.18 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 0.06 -0.45 -0.01 -0.20 0.23 -0.05 0.41 -0.06 0.07 13 1 0.05 -0.13 -0.09 -0.08 -0.11 0.06 0.07 0.15 -0.04 14 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 15 1 0.06 -0.45 0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 16 1 -0.05 -0.13 0.09 -0.08 0.11 0.06 -0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.9441 1423.7098 1583.0138 Red. masses -- 1.8745 1.3468 1.3348 Frc consts -- 2.2205 1.6084 1.9707 IR Inten -- 0.1068 0.0000 10.4212 Raman Activ -- 9.9094 8.8693 0.0185 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0953 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 0.08 -0.10 0.06 -0.05 -0.01 -0.06 -0.19 0.08 -0.24 8 1 0.00 -0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 9 1 0.00 0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 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 -0.39 0.20 -0.06 -0.19 0.02 -0.05 -0.15 -0.01 0.03 13 1 -0.08 -0.10 0.06 -0.05 0.01 0.06 -0.19 -0.08 0.24 14 1 0.39 0.20 -0.06 -0.19 -0.02 0.05 -0.15 0.01 -0.03 15 1 0.39 -0.20 -0.06 0.19 -0.02 -0.05 -0.15 -0.01 -0.03 16 1 -0.08 0.10 0.06 0.05 0.01 -0.06 -0.19 0.08 0.24 28 29 30 A2 B2 A1 Frequencies -- 1599.7236 1671.4482 1687.1685 Red. masses -- 1.1982 1.2691 1.2401 Frc consts -- 1.8067 2.0889 2.0797 IR Inten -- 0.0000 0.5766 8.4567 Raman Activ -- 9.3306 3.5387 10.5138 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 -0.06 0.01 -0.04 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 0.00 -0.02 0.03 3 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.06 0.01 -0.04 4 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.06 -0.01 -0.04 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 0.00 0.02 0.03 6 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 -0.06 -0.01 -0.04 7 1 -0.19 0.03 -0.30 -0.16 0.03 -0.33 0.16 -0.01 0.33 8 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 9 1 0.29 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.04 10 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 0.32 -0.07 -0.06 11 1 0.19 0.03 0.30 0.16 0.03 0.33 0.16 0.01 0.33 12 1 -0.26 -0.05 0.04 -0.32 -0.04 0.06 0.32 0.07 -0.06 13 1 -0.19 -0.03 0.30 0.16 0.03 -0.33 -0.16 -0.01 0.33 14 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.32 0.07 -0.06 15 1 0.26 0.05 0.04 -0.32 -0.04 -0.06 -0.32 -0.07 -0.06 16 1 0.19 -0.03 -0.30 -0.16 0.03 0.33 -0.16 0.01 0.33 31 32 33 B1 A2 A2 Frequencies -- 1687.1889 1747.7247 3301.2937 Red. masses -- 1.5074 2.8551 1.0592 Frc consts -- 2.5281 5.1383 6.8011 IR Inten -- 0.0565 0.0000 0.0000 Raman Activ -- 23.4498 22.2683 26.1528 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 0.07 0.02 0.02 0.12 -0.02 0.03 0.03 0.00 0.02 2 6 -0.10 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 3 6 0.07 -0.02 -0.02 0.12 0.02 -0.03 0.03 0.00 -0.02 4 6 0.07 0.02 -0.02 -0.12 0.02 0.03 -0.03 0.00 0.02 5 6 -0.10 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 6 6 0.07 -0.02 0.02 -0.12 -0.02 -0.03 -0.03 0.00 -0.02 7 1 -0.08 -0.06 -0.27 0.00 -0.01 -0.20 -0.25 -0.05 0.15 8 1 0.24 0.00 0.00 0.38 0.00 0.00 0.00 0.00 0.00 9 1 0.24 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 10 1 -0.34 0.09 0.05 0.30 -0.01 -0.08 0.02 0.00 0.40 11 1 -0.08 0.06 -0.27 0.00 -0.01 0.20 0.25 -0.05 -0.15 12 1 -0.34 -0.09 0.05 -0.30 -0.01 0.08 -0.02 0.00 -0.40 13 1 -0.08 0.06 0.27 0.00 0.01 0.20 -0.25 0.05 -0.15 14 1 -0.34 0.09 -0.05 -0.30 0.01 -0.08 -0.02 0.00 0.40 15 1 -0.34 -0.09 -0.05 0.30 0.01 0.08 0.02 0.00 -0.40 16 1 -0.08 -0.06 0.27 0.00 0.01 -0.20 0.25 0.05 0.15 34 35 36 B2 A1 B2 Frequencies -- 3301.6086 3307.2778 3307.7818 Red. masses -- 1.0677 1.0812 1.0788 Frc consts -- 6.8573 6.9679 6.9545 IR Inten -- 0.0018 27.7774 31.3205 Raman Activ -- 19.4522 76.0898 3.4925 Depolar (P) -- 0.7500 0.7108 0.7500 Depolar (U) -- 0.8571 0.8309 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 -0.01 0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 3 6 -0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 0.02 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 0.01 0.04 6 6 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 -0.23 -0.05 0.14 0.15 0.03 -0.09 -0.14 -0.03 0.08 8 1 0.00 0.09 -0.49 0.00 -0.11 0.64 0.00 -0.08 0.46 9 1 0.00 0.09 0.49 0.00 0.11 0.64 0.00 -0.08 -0.46 10 1 0.01 0.00 0.23 0.00 0.00 0.07 0.02 0.00 0.33 11 1 0.23 -0.05 -0.14 0.15 -0.03 -0.09 0.14 -0.03 -0.08 12 1 -0.01 0.00 -0.23 0.00 0.00 0.07 -0.02 0.00 -0.33 13 1 0.23 -0.05 0.14 -0.15 0.03 -0.09 0.14 -0.03 0.08 14 1 0.01 0.00 -0.23 0.00 0.00 0.07 0.02 0.00 -0.33 15 1 -0.01 0.00 0.23 0.00 0.00 0.07 -0.02 0.00 0.33 16 1 -0.23 -0.05 -0.14 -0.15 -0.03 -0.09 -0.14 -0.03 -0.08 37 38 39 B1 A1 A2 Frequencies -- 3316.1694 3323.3475 3378.9661 Red. masses -- 1.0557 1.0647 1.1148 Frc consts -- 6.8404 6.9285 7.4994 IR Inten -- 30.2894 1.1966 0.0000 Raman Activ -- 0.1372 361.6598 24.3033 Depolar (P) -- 0.7500 0.0800 0.7500 Depolar (U) -- 0.8571 0.1481 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 -0.28 -0.06 0.17 0.26 0.05 -0.15 0.34 0.07 -0.19 8 1 0.00 0.00 0.00 0.00 0.04 -0.23 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.04 -0.23 0.00 0.00 0.00 10 1 -0.02 0.00 -0.37 0.02 0.00 0.36 0.02 0.00 0.30 11 1 -0.28 0.06 0.17 0.26 -0.05 -0.15 -0.34 0.07 0.19 12 1 -0.02 0.00 -0.37 0.02 0.00 0.36 -0.02 0.00 -0.30 13 1 -0.28 0.06 -0.17 -0.26 0.05 -0.15 0.34 -0.07 0.19 14 1 -0.02 0.00 0.37 -0.02 0.00 0.36 -0.02 0.00 0.30 15 1 -0.02 0.00 0.37 -0.02 0.00 0.36 0.02 0.00 -0.30 16 1 -0.28 -0.06 -0.17 -0.26 -0.05 -0.15 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3383.0890 3395.8023 3402.6170 Red. masses -- 1.1147 1.1139 1.1139 Frc consts -- 7.5165 7.5681 7.5985 IR Inten -- 1.7636 13.1256 39.7649 Raman Activ -- 35.9144 92.1956 99.5400 Depolar (P) -- 0.7500 0.7500 0.5852 Depolar (U) -- 0.8571 0.8571 0.7383 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 -0.33 -0.07 0.18 -0.32 -0.07 0.18 0.31 0.06 -0.17 8 1 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 0.02 -0.13 9 1 0.00 -0.03 -0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 10 1 -0.03 0.00 -0.29 0.03 0.00 0.33 -0.03 0.00 -0.33 11 1 0.33 -0.07 -0.18 -0.32 0.07 0.18 0.31 -0.06 -0.17 12 1 0.03 0.00 0.29 0.03 0.00 0.33 -0.03 0.00 -0.33 13 1 0.33 -0.07 0.18 -0.32 0.07 -0.18 -0.31 0.06 -0.17 14 1 -0.03 0.00 0.29 0.03 0.00 -0.33 0.03 0.00 -0.33 15 1 0.03 0.00 -0.29 0.03 0.00 -0.33 0.03 0.00 -0.33 16 1 -0.33 -0.07 -0.18 -0.32 -0.07 -0.18 -0.31 -0.06 -0.17 ------------------- - 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 -- 397.96368 480.14966 758.23733 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) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53494 3.75871 2.38018 1 imaginary frequencies ignored. Zero-point vibrational energy 398733.7 (Joules/Mol) 95.29963 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.16 549.76 568.61 635.87 661.07 (Kelvin) 662.23 711.58 1235.59 1245.87 1254.86 1275.45 1412.50 1562.15 1591.22 1611.23 1627.75 1670.24 1672.68 1710.29 1724.39 1753.96 2009.63 2019.05 2040.10 2048.40 2277.60 2301.64 2404.84 2427.46 2427.49 2514.58 4749.82 4750.27 4758.43 4759.15 4771.22 4781.55 4861.57 4867.50 4885.80 4895.60 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157496 Thermal correction to Enthalpy= 0.158440 Thermal correction to Gibbs Free Energy= 0.123682 Sum of electronic and zero-point Energies= -231.450933 Sum of electronic and thermal Energies= -231.445306 Sum of electronic and thermal Enthalpies= -231.444362 Sum of electronic and thermal Free Energies= -231.479121 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.830 21.552 73.156 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.053 15.591 8.929 Vibration 1 0.620 1.896 2.600 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.338 0.765 Vibration 7 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.128973D-56 -56.889501 -130.992916 Total V=0 0.923701D+13 12.965532 29.854240 Vib (Bot) 0.647699D-69 -69.188627 -159.312701 Vib (Bot) 1 0.129928D+01 0.113702 0.261810 Vib (Bot) 2 0.472494D+00 -0.325604 -0.749731 Vib (Bot) 3 0.452579D+00 -0.344305 -0.792793 Vib (Bot) 4 0.390545D+00 -0.408329 -0.940212 Vib (Bot) 5 0.370349D+00 -0.431389 -0.993309 Vib (Bot) 6 0.369451D+00 -0.432443 -0.995736 Vib (Bot) 7 0.333911D+00 -0.476369 -1.096880 Vib (V=0) 0.463880D+01 0.666405 1.534455 Vib (V=0) 1 0.189217D+01 0.276959 0.637722 Vib (V=0) 2 0.118793D+01 0.074791 0.172214 Vib (V=0) 3 0.117441D+01 0.069819 0.160765 Vib (V=0) 4 0.113445D+01 0.054785 0.126147 Vib (V=0) 5 0.112222D+01 0.050078 0.115309 Vib (V=0) 6 0.112169D+01 0.049872 0.114834 Vib (V=0) 7 0.110125D+01 0.041884 0.096442 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681285D+05 4.833329 11.129151 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046712 -0.000039829 -0.000183430 2 6 0.000024393 0.000011673 0.000051134 3 6 -0.000113027 -0.000040843 -0.000151564 4 6 -0.000115255 -0.000007777 -0.000155148 5 6 0.000024988 0.000002841 0.000052091 6 6 -0.000048940 -0.000006763 -0.000187014 7 1 -0.000025597 0.000001317 -0.000024655 8 1 0.000001840 0.000007776 0.000004076 9 1 0.000002796 -0.000006414 0.000005614 10 1 0.000051616 0.000006706 0.000187210 11 1 -0.000024840 -0.000009927 -0.000023436 12 1 0.000049354 0.000040281 0.000183571 13 1 -0.000003293 0.000001658 -0.000035372 14 1 0.000111476 0.000041230 0.000153720 15 1 0.000113737 0.000007656 0.000157359 16 1 -0.000002535 -0.000009586 -0.000034154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187210 RMS 0.000080700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000187174 RMS 0.000042056 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. ITU= 0 Eigenvalues --- -0.07802 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01702 0.03079 0.03119 0.03763 0.03993 Eigenvalues --- 0.04923 0.04995 0.05486 0.05884 0.06444 Eigenvalues --- 0.06455 0.06620 0.06644 0.06914 0.07537 Eigenvalues --- 0.08519 0.08743 0.10158 0.13076 0.13198 Eigenvalues --- 0.14247 0.16303 0.22101 0.38564 0.38611 Eigenvalues --- 0.38963 0.39043 0.39228 0.39581 0.39757 Eigenvalues --- 0.39795 0.39862 0.40149 0.40243 0.48026 Eigenvalues --- 0.48512 0.57784 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R12 R9 1 0.55519 -0.55519 -0.14995 0.14995 -0.14995 R1 D23 D4 D10 D28 1 0.14995 0.11744 -0.11744 -0.11744 0.11744 Angle between quadratic step and forces= 46.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016804 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.29D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 0.00002 0.00000 0.00004 0.00004 2.61055 R2 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R3 2.03049 -0.00019 0.00000 -0.00046 -0.00046 2.03003 R4 2.61051 0.00002 0.00000 0.00004 0.00004 2.61055 R5 2.03404 0.00001 0.00000 0.00000 0.00000 2.03404 R6 4.04404 0.00001 0.00000 -0.00006 -0.00006 4.04398 R7 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R8 2.03049 -0.00019 0.00000 -0.00046 -0.00046 2.03003 R9 2.61051 0.00002 0.00000 0.00004 0.00004 2.61055 R10 2.03049 -0.00019 0.00000 -0.00046 -0.00046 2.03003 R11 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R12 2.61051 0.00002 0.00000 0.00004 0.00004 2.61055 R13 2.03404 0.00001 0.00000 0.00000 0.00000 2.03404 R14 2.03049 -0.00019 0.00000 -0.00046 -0.00046 2.03003 R15 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R16 4.04404 0.00001 0.00000 -0.00006 -0.00006 4.04398 A1 2.08806 0.00001 0.00000 0.00004 0.00004 2.08810 A2 2.07413 0.00002 0.00000 0.00026 0.00026 2.07439 A3 2.00208 -0.00003 0.00000 -0.00042 -0.00042 2.00165 A4 2.12391 -0.00002 0.00000 -0.00012 -0.00012 2.12379 A5 2.04983 0.00001 0.00000 0.00006 0.00006 2.04989 A6 2.04983 0.00001 0.00000 0.00006 0.00006 2.04989 A7 1.80441 0.00000 0.00000 0.00000 0.00000 1.80442 A8 2.08806 0.00001 0.00000 0.00004 0.00004 2.08810 A9 2.07413 0.00002 0.00000 0.00026 0.00026 2.07439 A10 1.76403 0.00000 0.00000 0.00003 0.00003 1.76406 A11 1.59493 0.00001 0.00000 0.00019 0.00019 1.59512 A12 2.00208 -0.00003 0.00000 -0.00042 -0.00042 2.00165 A13 1.80441 0.00000 0.00000 0.00000 0.00000 1.80442 A14 1.59493 0.00001 0.00000 0.00019 0.00019 1.59512 A15 1.76403 0.00000 0.00000 0.00003 0.00003 1.76406 A16 2.07413 0.00002 0.00000 0.00026 0.00026 2.07439 A17 2.08806 0.00001 0.00000 0.00004 0.00004 2.08810 A18 2.00208 -0.00003 0.00000 -0.00042 -0.00042 2.00165 A19 2.12391 -0.00002 0.00000 -0.00012 -0.00012 2.12379 A20 2.04983 0.00001 0.00000 0.00006 0.00006 2.04989 A21 2.04983 0.00001 0.00000 0.00006 0.00006 2.04989 A22 2.07413 0.00002 0.00000 0.00026 0.00026 2.07439 A23 2.08806 0.00001 0.00000 0.00004 0.00004 2.08810 A24 2.00208 -0.00003 0.00000 -0.00042 -0.00042 2.00165 A25 1.80441 0.00000 0.00000 0.00000 0.00000 1.80442 A26 1.76403 0.00000 0.00000 0.00003 0.00003 1.76406 A27 1.59493 0.00001 0.00000 0.00019 0.00019 1.59512 A28 1.80441 0.00000 0.00000 0.00000 0.00000 1.80442 A29 1.59493 0.00001 0.00000 0.00019 0.00019 1.59512 A30 1.76403 0.00000 0.00000 0.00003 0.00003 1.76406 D1 3.07183 0.00001 0.00000 0.00012 0.00012 3.07194 D2 0.30371 0.00000 0.00000 0.00008 0.00008 0.30379 D3 -0.60073 -0.00001 0.00000 -0.00026 -0.00026 -0.60100 D4 2.91433 -0.00002 0.00000 -0.00030 -0.00030 2.91404 D5 -1.13009 -0.00001 0.00000 -0.00006 -0.00006 -1.13015 D6 -3.07183 -0.00001 0.00000 -0.00012 -0.00012 -3.07194 D7 0.60073 0.00001 0.00000 0.00026 0.00026 0.60100 D8 1.63803 -0.00001 0.00000 -0.00002 -0.00002 1.63801 D9 -0.30371 0.00000 0.00000 -0.00008 -0.00008 -0.30379 D10 -2.91433 0.00002 0.00000 0.00030 0.00030 -2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09636 0.00002 0.00000 0.00033 0.00033 2.09669 D13 -2.17064 0.00000 0.00000 -0.00006 -0.00006 -2.17070 D14 2.17064 0.00000 0.00000 0.00006 0.00006 2.17070 D15 -2.01618 0.00003 0.00000 0.00039 0.00039 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09636 -0.00002 0.00000 -0.00033 -0.00033 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01618 -0.00003 0.00000 -0.00039 -0.00039 2.01580 D20 1.13009 0.00001 0.00000 0.00006 0.00006 1.13015 D21 -1.63803 0.00001 0.00000 0.00002 0.00002 -1.63801 D22 -0.60073 -0.00001 0.00000 -0.00026 -0.00026 -0.60100 D23 2.91433 -0.00002 0.00000 -0.00030 -0.00030 2.91404 D24 3.07183 0.00001 0.00000 0.00012 0.00012 3.07194 D25 0.30371 0.00000 0.00000 0.00008 0.00008 0.30379 D26 0.60073 0.00001 0.00000 0.00026 0.00026 0.60100 D27 -3.07183 -0.00001 0.00000 -0.00012 -0.00012 -3.07194 D28 -2.91433 0.00002 0.00000 0.00030 0.00030 -2.91404 D29 -0.30371 0.00000 0.00000 -0.00008 -0.00008 -0.30379 D30 1.13009 0.00001 0.00000 0.00006 0.00006 1.13015 D31 -1.63803 0.00001 0.00000 0.00002 0.00002 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09636 -0.00002 0.00000 -0.00033 -0.00033 -2.09669 D34 2.17064 0.00000 0.00000 0.00006 0.00006 2.17070 D35 -2.17064 0.00000 0.00000 -0.00006 -0.00006 -2.17070 D36 2.01618 -0.00003 0.00000 -0.00039 -0.00039 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09636 0.00002 0.00000 0.00033 0.00033 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01618 0.00003 0.00000 0.00039 0.00039 -2.01580 D41 -1.13009 -0.00001 0.00000 -0.00006 -0.00006 -1.13015 D42 1.63803 -0.00001 0.00000 -0.00002 -0.00002 1.63801 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000601 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-2.671398D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0745 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0745 -DE/DX = -0.0002 ! ! R9 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0745 -DE/DX = -0.0002 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0745 -DE/DX = -0.0002 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6369 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8387 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.7105 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6912 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4466 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4466 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3852 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6369 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8387 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0715 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3828 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.7105 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3852 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3828 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0715 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8387 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6369 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.7105 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6912 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4466 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4466 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8387 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6369 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.7105 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3852 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0715 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3828 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3852 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3828 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0715 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0027 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4011 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4196 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9788 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7494 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0027 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4196 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8521 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4011 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9788 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1127 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3685 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3685 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5189 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1127 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.5189 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7494 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8521 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4196 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9788 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0027 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4011 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4196 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0027 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9788 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4011 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7494 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8521 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1127 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3685 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3685 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5189 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1127 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.5189 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7494 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8521 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP18|Freq|RHF|3-21G|C6H10|DM108|14-Dec-2010|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Req uired||0,1|C,-2.9976617659,0.4265310996,2.4016472263|C,-1.6782467819,0 .8348790655,2.3747270639|C,-0.8230982057,0.4597609004,1.3567212038|C,- 0.6801040554,-1.6630407248,1.5867945183|C,-1.4925157167,-1.9223680406, 2.6735627973|C,-2.8546676156,-1.6962705256,2.6317205407|H,-3.616158131 2,0.6837492961,3.2410635294|H,-1.2355828607,1.1443252858,3.3057821318| H,-1.026160276,-1.9646312853,3.642736812|H,-3.3787125812,-1.8578569488 ,1.7077084629|H,-3.44560362,-1.8481961927,3.5154806411|H,-3.5251719394 ,0.3163869833,1.4720597324|H,0.2120402718,0.7422485153,1.4015292874|H, -1.2165761465,0.3516649489,0.3627282493|H,-1.0701167883,-1.8225789833, 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File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 14 14:44:58 2010.