Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41738/Gau-24555.inp -scrdir=/home/scan-user-1/run/41738/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 24556. 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: EM64L-G09RevB.01 12-Aug-2010 19-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5353954.cx1/rwf ------------------------------------------ # 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; --------------- Successful QST2 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 3 B4 2 A3 1 D2 0 C 4 B5 1 A4 2 D3 0 H 1 B6 4 A5 6 D4 0 H 1 B7 4 A6 6 D5 0 H 2 B8 1 A7 4 D6 0 H 2 B9 1 A8 4 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 1 A10 2 D9 0 H 5 B12 3 A11 2 D10 0 H 5 B13 3 A12 2 D11 0 H 6 B14 4 A13 1 D12 0 H 6 B15 4 A14 1 D13 0 Variables: B1 1.55275 B2 1.50891 B3 1.50891 B4 1.31613 B5 1.31613 B6 1.08556 B7 1.08477 B8 1.08556 B9 1.08477 B10 1.07692 B11 1.07692 B12 1.07338 B13 1.07465 B14 1.07338 B15 1.07465 A1 100. A2 100. A3 124.80575 A4 124.80575 A5 112.73748 A6 112.84175 A7 111.19922 A8 112.32249 A9 115.50652 A10 115.50652 A11 121.86746 A12 121.82273 A13 121.86746 A14 121.82273 D1 0. D2 114.66878 D3 -114.66878 D4 127.16535 D5 4.85398 D6 -119.29779 D7 119.90118 D8 -64.28988 D9 64.28988 D10 -179.10812 D11 1.0921 D12 179.10812 D13 -1.0921 ------------ Boat TS QST2 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 3 A2 2 D1 0 C 3 B4 2 A3 1 D2 0 C 4 B5 1 A4 5 D3 0 H 1 B6 4 A5 6 D4 0 H 1 B7 4 A6 6 D5 0 H 2 B8 3 A7 5 D6 0 H 2 B9 3 A8 5 D7 0 H 3 B10 5 A9 6 D8 0 H 4 B11 6 A10 5 D9 0 H 5 B12 3 A11 2 D10 0 H 5 B13 3 A12 2 D11 0 H 6 B14 5 A13 3 D12 0 H 6 B15 5 A14 3 D13 0 Variables: B1 3.22607 B2 1.31613 B3 1.31613 B4 1.50891 B5 1.50891 B6 1.07338 B7 1.07465 B8 1.07338 B9 1.07465 B10 1.07692 B11 1.07692 B12 1.08556 B13 1.08477 B14 1.08556 B15 1.08477 A1 64.11208 A2 40.04783 A3 124.80575 A4 124.80575 A5 121.86746 A6 121.82273 A7 121.86746 A8 121.82273 A9 115.50652 A10 115.50652 A11 112.73748 A12 112.84175 A13 111.19922 A14 112.32249 D1 180. D2 95.87161 D3 -51.7354 D4 -179.10812 D5 1.0921 D6 179.10812 D7 -1.0921 D8 64.28988 D9 -64.28988 D10 127.16535 D11 4.85398 D12 -119.29779 D13 119.90118 Iteration 1 RMS(Cart)= 0.08483943 RMS(Int)= 0.22003743 Iteration 2 RMS(Cart)= 0.05234011 RMS(Int)= 0.15824649 Iteration 3 RMS(Cart)= 0.05585735 RMS(Int)= 0.10822071 Iteration 4 RMS(Cart)= 0.05796238 RMS(Int)= 0.06621854 Iteration 5 RMS(Cart)= 0.05010887 RMS(Int)= 0.03192830 Iteration 6 RMS(Cart)= 0.03665054 RMS(Int)= 0.01694517 Iteration 7 RMS(Cart)= 0.00063904 RMS(Int)= 0.01694121 Iteration 8 RMS(Cart)= 0.00000189 RMS(Int)= 0.01694121 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.01694121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3894 1.5528 3.2261 estimate D2E/DX2 ! ! R2 R(1,4) 1.4125 1.5089 1.3161 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R4 R(1,8) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R5 R(2,3) 1.4125 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,9) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R7 R(2,10) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R8 R(3,5) 1.4125 1.3161 1.5089 estimate D2E/DX2 ! ! R9 R(3,11) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R10 R(4,6) 1.4125 1.3161 1.5089 estimate D2E/DX2 ! ! R11 R(4,12) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R12 R(5,13) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R13 R(5,14) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R14 R(6,15) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R15 R(6,16) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(5,6) 2.3894 3.2261 1.5528 estimate D2E/DX2 ! ! A1 A(2,1,4) 82.1856 100.0 64.1121 estimate D2E/DX2 ! ! A2 A(2,1,7) 103.7974 111.1992 98.0785 estimate D2E/DX2 ! ! A3 A(2,1,8) 110.0975 112.3225 108.8385 estimate D2E/DX2 ! ! A4 A(4,1,7) 120.4501 112.7375 121.8675 estimate D2E/DX2 ! ! A5 A(4,1,8) 119.4309 112.8417 121.8227 estimate D2E/DX2 ! ! A6 A(7,1,8) 113.5862 107.715 116.3095 estimate D2E/DX2 ! ! A7 A(1,2,3) 82.1856 100.0 64.1121 estimate D2E/DX2 ! ! A8 A(1,2,9) 103.7974 111.1992 98.0785 estimate D2E/DX2 ! ! A9 A(1,2,10) 110.0975 112.3225 108.8385 estimate D2E/DX2 ! ! A10 A(3,2,9) 120.4501 112.7375 121.8675 estimate D2E/DX2 ! ! A11 A(3,2,10) 119.4309 112.8417 121.8227 estimate D2E/DX2 ! ! A12 A(9,2,10) 113.5862 107.715 116.3095 estimate D2E/DX2 ! ! A13 A(2,3,5) 124.7641 124.8058 124.8058 estimate D2E/DX2 ! ! A14 A(2,3,11) 117.6142 115.5065 119.6797 estimate D2E/DX2 ! ! A15 A(5,3,11) 117.6142 119.6797 115.5065 estimate D2E/DX2 ! ! A16 A(1,4,6) 124.7641 124.8058 124.8058 estimate D2E/DX2 ! ! A17 A(1,4,12) 117.6142 115.5065 119.6797 estimate D2E/DX2 ! ! A18 A(6,4,12) 117.6142 119.6797 115.5065 estimate D2E/DX2 ! ! A19 A(3,5,13) 120.4501 121.8675 112.7375 estimate D2E/DX2 ! ! A20 A(3,5,14) 119.4309 121.8227 112.8417 estimate D2E/DX2 ! ! A21 A(13,5,14) 113.5862 116.3095 107.715 estimate D2E/DX2 ! ! A22 A(4,6,15) 120.4501 121.8675 112.7375 estimate D2E/DX2 ! ! A23 A(4,6,16) 119.4309 121.8227 112.8417 estimate D2E/DX2 ! ! A24 A(15,6,16) 113.5862 116.3095 107.715 estimate D2E/DX2 ! ! A25 A(3,5,6) 82.1856 64.1121 100.0 estimate D2E/DX2 ! ! A26 A(6,5,13) 103.7974 98.0785 111.1992 estimate D2E/DX2 ! ! A27 A(6,5,14) 110.0975 108.8385 112.3225 estimate D2E/DX2 ! ! A28 A(4,6,5) 82.1856 64.1121 100.0 estimate D2E/DX2 ! ! A29 A(5,6,15) 103.7974 98.0785 111.1992 estimate D2E/DX2 ! ! A30 A(5,6,16) 110.0975 108.8385 112.3225 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,9) -119.5402 -119.2978 -121.5904 estimate D2E/DX2 ! ! D3 D(4,1,2,10) 118.5498 119.9012 116.9816 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 119.5402 119.2978 121.5904 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D6 D(7,1,2,10) -121.91 -120.801 -121.4279 estimate D2E/DX2 ! ! D7 D(8,1,2,3) -118.5498 -119.9012 -116.9816 estimate D2E/DX2 ! ! D8 D(8,1,2,9) 121.91 120.801 121.4279 estimate D2E/DX2 ! ! D9 D(8,1,2,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D10 D(2,1,4,6) -105.2073 -114.6688 -95.8716 estimate D2E/DX2 ! ! D11 D(2,1,4,12) 73.7626 64.2899 83.0466 estimate D2E/DX2 ! ! D12 D(7,1,4,6) 153.3399 127.1653 -179.1081 estimate D2E/DX2 ! ! D13 D(7,1,4,12) -27.6902 -53.876 -0.1899 estimate D2E/DX2 ! ! D14 D(8,1,4,6) 3.5042 4.854 1.0921 estimate D2E/DX2 ! ! D15 D(8,1,4,12) -177.5258 -176.1874 -179.9897 estimate D2E/DX2 ! ! D16 D(1,2,3,5) 105.2073 114.6688 95.8716 estimate D2E/DX2 ! ! D17 D(1,2,3,11) -73.7626 -64.2899 -83.0466 estimate D2E/DX2 ! ! D18 D(9,2,3,5) -153.3399 -127.1653 179.1081 estimate D2E/DX2 ! ! D19 D(9,2,3,11) 27.6902 53.876 0.1899 estimate D2E/DX2 ! ! D20 D(10,2,3,5) -3.5042 -4.854 -1.0921 estimate D2E/DX2 ! ! D21 D(10,2,3,11) 177.5258 176.1874 179.9897 estimate D2E/DX2 ! ! D22 D(2,3,5,13) 153.3399 -179.1081 127.1653 estimate D2E/DX2 ! ! D23 D(2,3,5,14) 3.5042 1.0921 4.854 estimate D2E/DX2 ! ! D24 D(11,3,5,13) -27.6902 -0.1899 -53.876 estimate D2E/DX2 ! ! D25 D(11,3,5,14) -177.5258 -179.9897 -176.1874 estimate D2E/DX2 ! ! D26 D(1,4,6,15) -153.3399 179.1081 -127.1653 estimate D2E/DX2 ! ! D27 D(1,4,6,16) -3.5042 -1.0921 -4.854 estimate D2E/DX2 ! ! D28 D(12,4,6,15) 27.6902 0.1899 53.876 estimate D2E/DX2 ! ! D29 D(12,4,6,16) 177.5258 179.9897 176.1874 estimate D2E/DX2 ! ! D30 D(2,3,5,6) -105.2073 -95.8716 -114.6688 estimate D2E/DX2 ! ! D31 D(11,3,5,6) 73.7626 83.0466 64.2899 estimate D2E/DX2 ! ! D32 D(1,4,6,5) 105.2073 95.8716 114.6688 estimate D2E/DX2 ! ! D33 D(12,4,6,5) -73.7626 -83.0466 -64.2899 estimate D2E/DX2 ! ! D34 D(3,5,6,4) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D35 D(3,5,6,15) -119.5402 -121.5904 -119.2978 estimate D2E/DX2 ! ! D36 D(3,5,6,16) 118.5498 116.9816 119.9012 estimate D2E/DX2 ! ! D37 D(13,5,6,4) 119.5402 121.5904 119.2978 estimate D2E/DX2 ! ! D38 D(13,5,6,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D39 D(13,5,6,16) -121.91 -121.4279 -120.801 estimate D2E/DX2 ! ! D40 D(14,5,6,4) -118.5498 -116.9816 -119.9012 estimate D2E/DX2 ! ! D41 D(14,5,6,15) 121.91 121.4279 120.801 estimate D2E/DX2 ! ! D42 D(14,5,6,16) 0.0 0.0 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003055 -0.056063 -0.418329 2 6 0 -0.003055 -0.056063 1.971081 3 6 0 1.396198 -0.035438 1.779029 4 6 0 1.396198 -0.035438 -0.226277 5 6 0 2.218927 1.096573 1.971081 6 6 0 2.218927 1.096573 -0.418329 7 1 0 -0.506416 -0.975632 -0.675771 8 1 0 -0.500725 0.827366 -0.789336 9 1 0 -0.506416 -0.975632 2.228522 10 1 0 -0.500725 0.827366 2.342088 11 1 0 1.867907 -0.944771 1.446813 12 1 0 1.867907 -0.944771 0.105939 13 1 0 3.260574 0.978466 2.228522 14 1 0 1.783345 2.012210 2.342088 15 1 0 3.260574 0.978466 -0.675771 16 1 0 1.783345 2.012210 -0.789336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.389410 0.000000 3 C 2.605132 1.412521 0.000000 4 C 1.412521 2.605132 2.005306 0.000000 5 C 3.460499 2.503152 1.412521 2.605132 0.000000 6 C 2.503152 3.460499 2.605132 1.412521 2.389410 7 H 1.079470 2.846893 3.244987 2.169319 4.327511 8 H 1.079708 2.940752 3.307453 2.158653 3.884441 9 H 2.846893 1.079470 2.169319 3.244987 3.433337 10 H 2.940752 1.079708 2.158653 3.307453 2.758011 11 H 2.787303 2.136623 1.076924 1.961792 2.136623 12 H 2.136623 2.787303 1.961792 1.076924 2.787303 13 H 4.327511 3.433337 2.169319 3.244987 1.079470 14 H 3.884441 2.758011 2.158653 3.307453 1.079708 15 H 3.433337 4.327511 3.244987 2.169319 2.846893 16 H 2.758011 3.884441 3.307453 2.158653 2.940752 6 7 8 9 10 6 C 0.000000 7 H 3.433337 0.000000 8 H 2.758011 1.806580 0.000000 9 H 4.327511 2.904293 3.515438 0.000000 10 H 3.884441 3.515438 3.131424 1.806580 0.000000 11 H 2.787303 3.184921 3.708268 2.499886 3.090697 12 H 2.136623 2.499886 3.090697 3.184921 3.708268 13 H 2.846893 5.142337 4.824694 4.243667 3.766046 14 H 2.940752 4.824694 4.052980 3.766046 2.573098 15 H 1.079470 4.243667 3.766046 5.142337 4.824694 16 H 1.079708 3.766046 2.573098 4.824694 4.052980 11 12 13 14 15 11 H 0.000000 12 H 1.340874 0.000000 13 H 2.499886 3.184921 0.000000 14 H 3.090697 3.708268 1.806580 0.000000 15 H 3.184921 2.499886 2.904293 3.515438 0.000000 16 H 3.708268 3.090697 3.515438 3.131424 1.806580 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 1.251576 1.194705 -0.197771 2 6 0 1.251576 -1.194705 -0.197771 3 6 0 0.000000 -1.002653 0.428240 4 6 0 0.000000 1.002653 0.428240 5 6 0 -1.251576 -1.194705 -0.197771 6 6 0 -1.251576 1.194705 -0.197771 7 1 0 2.121833 1.452147 0.386721 8 1 0 1.286549 1.565712 -1.211132 9 1 0 2.121833 -1.452147 0.386721 10 1 0 1.286549 -1.565712 -1.211132 11 1 0 0.000000 -0.670437 1.452640 12 1 0 0.000000 0.670437 1.452640 13 1 0 -2.121833 -1.452147 0.386721 14 1 0 -1.286549 -1.565712 -1.211132 15 1 0 -2.121833 1.452147 0.386721 16 1 0 -1.286549 1.565712 -1.211132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3173386 3.9184319 2.3845394 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 131072 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 228.5824948951 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=4687656. SCF Done: E(RHF) = -231.442705634 A.U. after 11 cycles Convg = 0.3731D-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 -- -11.17340 -11.17235 -11.17150 -11.17107 -11.17058 Alpha occ. eigenvalues -- -11.17031 -1.10983 -1.01755 -0.92857 -0.87976 Alpha occ. eigenvalues -- -0.81923 -0.71516 -0.66628 -0.61344 -0.60487 Alpha occ. eigenvalues -- -0.56935 -0.53893 -0.53811 -0.51159 -0.49308 Alpha occ. eigenvalues -- -0.45415 -0.27059 -0.24888 Alpha virt. eigenvalues -- 0.10726 0.11345 0.24323 0.29529 0.31163 Alpha virt. eigenvalues -- 0.31968 0.34948 0.35067 0.36365 0.36567 Alpha virt. eigenvalues -- 0.37153 0.39874 0.48492 0.50255 0.54406 Alpha virt. eigenvalues -- 0.57974 0.62469 0.82477 0.85915 0.95258 Alpha virt. eigenvalues -- 0.96753 0.98254 1.02409 1.02928 1.03738 Alpha virt. eigenvalues -- 1.04898 1.06994 1.10983 1.16312 1.23466 Alpha virt. eigenvalues -- 1.25110 1.25135 1.26112 1.31593 1.32218 Alpha virt. eigenvalues -- 1.36002 1.36207 1.36923 1.37621 1.38153 Alpha virt. eigenvalues -- 1.45307 1.45425 1.60309 1.62374 1.77646 Alpha virt. eigenvalues -- 1.78655 1.79169 2.06676 2.13633 2.38495 Alpha virt. eigenvalues -- 3.02257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268655 0.031991 -0.061428 0.469846 -0.004828 -0.075107 2 C 0.031991 5.268655 0.469846 -0.061428 -0.075107 -0.004828 3 C -0.061428 0.469846 5.846899 -0.502091 0.469846 -0.061428 4 C 0.469846 -0.061428 -0.502091 5.846899 -0.061428 0.469846 5 C -0.004828 -0.075107 0.469846 -0.061428 5.268655 0.031991 6 C -0.075107 -0.004828 -0.061428 0.469846 0.031991 5.268655 7 H 0.391521 -0.001845 0.000564 -0.048748 -0.000019 0.002047 8 H 0.395344 -0.001026 0.001206 -0.052647 0.000146 0.000210 9 H -0.001845 0.391521 -0.048748 0.000564 0.002047 -0.000019 10 H -0.001026 0.395344 -0.052647 0.001206 0.000210 0.000146 11 H 0.001595 -0.044259 0.419916 -0.038667 -0.044259 0.001595 12 H -0.044259 0.001595 -0.038667 0.419916 0.001595 -0.044259 13 H -0.000019 0.002047 -0.048748 0.000564 0.391521 -0.001845 14 H 0.000146 0.000210 -0.052647 0.001206 0.395344 -0.001026 15 H 0.002047 -0.000019 0.000564 -0.048748 -0.001845 0.391521 16 H 0.000210 0.000146 0.001206 -0.052647 -0.001026 0.395344 7 8 9 10 11 12 1 C 0.391521 0.395344 -0.001845 -0.001026 0.001595 -0.044259 2 C -0.001845 -0.001026 0.391521 0.395344 -0.044259 0.001595 3 C 0.000564 0.001206 -0.048748 -0.052647 0.419916 -0.038667 4 C -0.048748 -0.052647 0.000564 0.001206 -0.038667 0.419916 5 C -0.000019 0.000146 0.002047 0.000210 -0.044259 0.001595 6 C 0.002047 0.000210 -0.000019 0.000146 0.001595 -0.044259 7 H 0.468067 -0.025691 -0.000129 0.000005 0.000112 -0.001322 8 H -0.025691 0.470243 0.000005 -0.000146 -0.000068 0.002058 9 H -0.000129 0.000005 0.468067 -0.025691 -0.001322 0.000112 10 H 0.000005 -0.000146 -0.025691 0.470243 0.002058 -0.000068 11 H 0.000112 -0.000068 -0.001322 0.002058 0.482046 -0.020300 12 H -0.001322 0.002058 0.000112 -0.000068 -0.020300 0.482046 13 H -0.000001 0.000001 -0.000051 0.000011 -0.001322 0.000112 14 H 0.000001 -0.000015 0.000011 0.001568 0.002058 -0.000068 15 H -0.000051 0.000011 -0.000001 0.000001 0.000112 -0.001322 16 H 0.000011 0.001568 0.000001 -0.000015 -0.000068 0.002058 13 14 15 16 1 C -0.000019 0.000146 0.002047 0.000210 2 C 0.002047 0.000210 -0.000019 0.000146 3 C -0.048748 -0.052647 0.000564 0.001206 4 C 0.000564 0.001206 -0.048748 -0.052647 5 C 0.391521 0.395344 -0.001845 -0.001026 6 C -0.001845 -0.001026 0.391521 0.395344 7 H -0.000001 0.000001 -0.000051 0.000011 8 H 0.000001 -0.000015 0.000011 0.001568 9 H -0.000051 0.000011 -0.000001 0.000001 10 H 0.000011 0.001568 0.000001 -0.000015 11 H -0.001322 0.002058 0.000112 -0.000068 12 H 0.000112 -0.000068 -0.001322 0.002058 13 H 0.468067 -0.025691 -0.000129 0.000005 14 H -0.025691 0.470243 0.000005 -0.000146 15 H -0.000129 0.000005 0.468067 -0.025691 16 H 0.000005 -0.000146 -0.025691 0.470243 Mulliken atomic charges: 1 1 C -0.372845 2 C -0.372845 3 C -0.343641 4 C -0.343641 5 C -0.372845 6 C -0.372845 7 H 0.215478 8 H 0.208801 9 H 0.215478 10 H 0.208801 11 H 0.240773 12 H 0.240773 13 H 0.215478 14 H 0.208801 15 H 0.215478 16 H 0.208801 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051434 2 C 0.051434 3 C -0.102869 4 C -0.102869 5 C 0.051434 6 C 0.051434 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 592.0497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3223 Tot= 0.3223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8522 YY= -43.1636 ZZ= -36.6164 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0252 YY= -4.2862 ZZ= 2.2610 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1950 XYY= 0.0000 XXY= 0.0000 XXZ= 2.9543 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.9814 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.6488 YYYY= -413.1967 ZZZZ= -91.0968 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.5078 XXZZ= -71.5628 YYZZ= -74.7524 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.285824948951D+02 E-N=-9.951187637357D+02 KE= 2.310855547738D+02 Symmetry A1 KE= 7.417106459120D+01 Symmetry A2 KE= 3.956691151390D+01 Symmetry B1 KE= 4.085569124333D+01 Symmetry B2 KE= 7.649188742538D+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 0.044054893 0.005297990 -0.007897130 2 6 0.044054893 0.005297990 0.007897130 3 6 -0.013546511 0.026114139 0.163011724 4 6 -0.013546510 0.026114135 -0.163011724 5 6 -0.029703547 -0.032963640 0.007897130 6 6 -0.029703547 -0.032963641 -0.007897129 7 1 0.002634229 -0.000391682 0.015871316 8 1 0.003543491 0.000167829 0.007286571 9 1 0.002634229 -0.000391682 -0.015871316 10 1 0.003543491 0.000167829 -0.007286571 11 1 -0.003607635 0.006954579 0.053250254 12 1 -0.003607635 0.006954578 -0.053250254 13 1 -0.001196926 -0.002379064 -0.015871316 14 1 -0.002177995 -0.002800148 -0.007286571 15 1 -0.001196926 -0.002379064 0.015871316 16 1 -0.002177995 -0.002800148 0.007286571 ------------------------------------------------------------------- Cartesian Forces: Max 0.163011724 RMS 0.038213830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092870231 RMS 0.031538352 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 0.03885 0.04296 0.05202 0.05207 Eigenvalues --- 0.05216 0.05344 0.05610 0.06105 0.07399 Eigenvalues --- 0.07699 0.07753 0.08066 0.08207 0.08695 Eigenvalues --- 0.08728 0.10220 0.10328 0.12362 0.15989 Eigenvalues --- 0.15997 0.17491 0.21968 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36056 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.38856 0.41378 Eigenvalues --- 0.42739 0.436071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D42 D9 D39 D41 D8 1 0.22599 0.22599 0.22152 0.22152 0.22152 D6 D38 D5 D40 D36 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 0.57359 0.57359 0.00000 0.05610 2 R2 -0.06612 -0.06612 0.00000 0.01824 3 R3 -0.00416 -0.00416 0.02511 0.01923 4 R4 -0.00346 -0.00346 0.00000 0.01924 5 R5 -0.06612 -0.06612 0.00000 0.03319 6 R6 -0.00416 -0.00416 0.06449 0.03364 7 R7 -0.00346 -0.00346 0.00000 0.03885 8 R8 0.06612 0.06612 0.06567 0.04296 9 R9 0.00000 0.00000 0.00000 0.05202 10 R10 0.06612 0.06612 0.01080 0.05207 11 R11 0.00000 0.00000 0.00000 0.05216 12 R12 0.00416 0.00416 0.00000 0.05344 13 R13 0.00346 0.00346 0.00000 0.00752 14 R14 0.00416 0.00416 0.00000 0.06105 15 R15 0.00346 0.00346 0.00000 0.07399 16 R16 -0.57359 -0.57359 -0.00269 0.07699 17 A1 -0.11185 -0.11185 0.00000 0.07753 18 A2 -0.04186 -0.04186 0.00000 0.08066 19 A3 -0.00833 -0.00833 -0.00548 0.08207 20 A4 0.02828 0.02828 0.00000 0.08695 21 A5 0.02763 0.02763 0.00000 0.08728 22 A6 0.02609 0.02609 0.00000 0.10220 23 A7 -0.11185 -0.11185 -0.07545 0.10328 24 A8 -0.04186 -0.04186 0.00000 0.12362 25 A9 -0.00833 -0.00833 0.00000 0.15989 26 A10 0.02828 0.02828 0.00000 0.15997 27 A11 0.02763 0.02763 0.00000 0.17491 28 A12 0.02609 0.02609 0.04945 0.21968 29 A13 0.00000 0.00000 0.00000 0.36028 30 A14 0.01313 0.01313 -0.00299 0.36030 31 A15 -0.01313 -0.01313 -0.00132 0.36030 32 A16 0.00000 0.00000 -0.00231 0.36030 33 A17 0.01313 0.01313 0.00000 0.36056 34 A18 -0.01313 -0.01313 -0.00027 0.36058 35 A19 -0.02828 -0.02828 -0.00427 0.36058 36 A20 -0.02763 -0.02763 -0.00190 0.36058 37 A21 -0.02609 -0.02609 -0.01143 0.36369 38 A22 -0.02828 -0.02828 -0.01243 0.36369 39 A23 -0.02763 -0.02763 0.00000 0.38856 40 A24 -0.02609 -0.02609 0.00000 0.41378 41 A25 0.11185 0.11185 0.00000 0.42739 42 A26 0.04186 0.04186 -0.06454 0.43607 43 A27 0.00833 0.00833 0.000001000.00000 44 A28 0.11185 0.11185 0.000001000.00000 45 A29 0.04186 0.04186 0.000001000.00000 46 A30 0.00833 0.00833 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 -0.00703 -0.00703 0.000001000.00000 49 D3 -0.00915 -0.00915 0.000001000.00000 50 D4 0.00703 0.00703 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.00213 -0.00213 0.000001000.00000 53 D7 0.00915 0.00915 0.000001000.00000 54 D8 0.00213 0.00213 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.05647 0.05647 0.000001000.00000 57 D11 0.05635 0.05635 0.000001000.00000 58 D12 0.16961 0.16961 0.000001000.00000 59 D13 0.16949 0.16949 0.000001000.00000 60 D14 -0.01325 -0.01325 0.000001000.00000 61 D15 -0.01337 -0.01337 0.000001000.00000 62 D16 -0.05647 -0.05647 0.000001000.00000 63 D17 -0.05635 -0.05635 0.000001000.00000 64 D18 -0.16961 -0.16961 0.000001000.00000 65 D19 -0.16949 -0.16949 0.000001000.00000 66 D20 0.01325 0.01325 0.000001000.00000 67 D21 0.01337 0.01337 0.000001000.00000 68 D22 -0.16961 -0.16961 0.000001000.00000 69 D23 0.01325 0.01325 0.000001000.00000 70 D24 -0.16949 -0.16949 0.000001000.00000 71 D25 0.01337 0.01337 0.000001000.00000 72 D26 0.16961 0.16961 0.000001000.00000 73 D27 -0.01325 -0.01325 0.000001000.00000 74 D28 0.16949 0.16949 0.000001000.00000 75 D29 -0.01337 -0.01337 0.000001000.00000 76 D30 -0.05647 -0.05647 0.000001000.00000 77 D31 -0.05635 -0.05635 0.000001000.00000 78 D32 0.05647 0.05647 0.000001000.00000 79 D33 0.05635 0.05635 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00703 0.00703 0.000001000.00000 82 D36 0.00915 0.00915 0.000001000.00000 83 D37 -0.00703 -0.00703 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.00213 0.00213 0.000001000.00000 86 D40 -0.00915 -0.00915 0.000001000.00000 87 D41 -0.00213 -0.00213 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=5.609721394D-02 Lambda=-1.07107230D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.07298003 RMS(Int)= 0.00222348 Iteration 2 RMS(Cart)= 0.00297985 RMS(Int)= 0.00047030 Iteration 3 RMS(Cart)= 0.00000795 RMS(Int)= 0.00047026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047026 ClnCor: largest displacement from symmetrization is 1.01D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51533 0.09287 0.00000 0.16525 0.16525 4.68058 R2 2.66928 -0.06454 0.00000 -0.03180 -0.03189 2.63738 R3 2.03990 -0.00468 0.00000 -0.00268 -0.00268 2.03722 R4 2.04035 -0.00400 0.00000 -0.00229 -0.00229 2.03806 R5 2.66928 -0.06454 0.00000 -0.03180 -0.03189 2.63738 R6 2.03990 -0.00468 0.00000 -0.00268 -0.00268 2.03722 R7 2.04035 -0.00400 0.00000 -0.00229 -0.00229 2.03806 R8 2.66928 -0.06454 0.00000 -0.03203 -0.03189 2.63738 R9 2.03509 -0.02388 0.00000 -0.01363 -0.01363 2.02146 R10 2.66928 -0.06454 0.00000 -0.03203 -0.03189 2.63738 R11 2.03509 -0.02388 0.00000 -0.01363 -0.01363 2.02146 R12 2.03990 -0.00468 0.00000 -0.00270 -0.00268 2.03722 R13 2.04035 -0.00400 0.00000 -0.00230 -0.00229 2.03806 R14 2.03990 -0.00468 0.00000 -0.00270 -0.00268 2.03722 R15 2.04035 -0.00400 0.00000 -0.00230 -0.00229 2.03806 R16 4.51533 0.09287 0.00000 0.16725 0.16525 4.68058 A1 1.43441 0.03928 0.00000 0.05544 0.05459 1.48900 A2 1.81161 0.01083 0.00000 0.01143 0.01188 1.82348 A3 1.92156 -0.04781 0.00000 -0.05705 -0.05695 1.86461 A4 2.10225 -0.00504 0.00000 -0.00560 -0.00634 2.09591 A5 2.08446 -0.00779 0.00000 -0.00892 -0.00778 2.07668 A6 1.98245 0.01071 0.00000 0.00884 0.00853 1.99099 A7 1.43441 0.03928 0.00000 0.05544 0.05459 1.48900 A8 1.81161 0.01083 0.00000 0.01143 0.01188 1.82348 A9 1.92156 -0.04781 0.00000 -0.05705 -0.05695 1.86461 A10 2.10225 -0.00504 0.00000 -0.00560 -0.00634 2.09591 A11 2.08446 -0.00779 0.00000 -0.00892 -0.00778 2.07668 A12 1.98245 0.01071 0.00000 0.00884 0.00853 1.99099 A13 2.17754 0.04551 0.00000 0.03054 0.03051 2.20806 A14 2.05275 -0.02295 0.00000 -0.01561 -0.01597 2.03678 A15 2.05275 -0.02295 0.00000 -0.01557 -0.01597 2.03678 A16 2.17754 0.04551 0.00000 0.03054 0.03051 2.20806 A17 2.05275 -0.02295 0.00000 -0.01561 -0.01597 2.03678 A18 2.05275 -0.02295 0.00000 -0.01557 -0.01597 2.03678 A19 2.10225 -0.00504 0.00000 -0.00551 -0.00634 2.09591 A20 2.08446 -0.00779 0.00000 -0.00882 -0.00778 2.07668 A21 1.98245 0.01071 0.00000 0.00893 0.00853 1.99099 A22 2.10225 -0.00504 0.00000 -0.00551 -0.00634 2.09591 A23 2.08446 -0.00779 0.00000 -0.00882 -0.00778 2.07668 A24 1.98245 0.01071 0.00000 0.00893 0.00853 1.99099 A25 1.43441 0.03928 0.00000 0.05505 0.05459 1.48900 A26 1.81161 0.01083 0.00000 0.01128 0.01188 1.82348 A27 1.92156 -0.04781 0.00000 -0.05708 -0.05695 1.86461 A28 1.43441 0.03928 0.00000 0.05505 0.05459 1.48900 A29 1.81161 0.01083 0.00000 0.01128 0.01188 1.82348 A30 1.92156 -0.04781 0.00000 -0.05708 -0.05695 1.86461 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.08637 -0.00264 0.00000 -0.00535 -0.00609 -2.09246 D3 2.06908 0.00308 0.00000 0.00701 0.00598 2.07507 D4 2.08637 0.00264 0.00000 0.00535 0.00609 2.09246 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.12773 0.00572 0.00000 0.01236 0.01207 -2.11566 D7 -2.06908 -0.00308 0.00000 -0.00701 -0.00598 -2.07507 D8 2.12773 -0.00572 0.00000 -0.01236 -0.01207 2.11566 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.83621 0.06421 0.00000 0.10128 0.10200 -1.73421 D11 1.28740 0.03751 0.00000 0.05765 0.05769 1.34509 D12 2.67629 0.02907 0.00000 0.05619 0.05705 2.73333 D13 -0.48328 0.00236 0.00000 0.01257 0.01273 -0.47056 D14 0.06116 0.03049 0.00000 0.06576 0.06628 0.12744 D15 -3.09841 0.00379 0.00000 0.02214 0.02196 -3.07645 D16 1.83621 -0.06421 0.00000 -0.10128 -0.10200 1.73421 D17 -1.28740 -0.03751 0.00000 -0.05765 -0.05769 -1.34509 D18 -2.67629 -0.02907 0.00000 -0.05619 -0.05705 -2.73333 D19 0.48328 -0.00236 0.00000 -0.01257 -0.01273 0.47056 D20 -0.06116 -0.03049 0.00000 -0.06576 -0.06628 -0.12744 D21 3.09841 -0.00379 0.00000 -0.02214 -0.02196 3.07645 D22 2.67629 0.02907 0.00000 0.05678 0.05705 2.73333 D23 0.06116 0.03049 0.00000 0.06572 0.06628 0.12744 D24 -0.48328 0.00236 0.00000 0.01316 0.01273 -0.47056 D25 -3.09841 0.00379 0.00000 0.02209 0.02196 -3.07645 D26 -2.67629 -0.02907 0.00000 -0.05678 -0.05705 -2.73333 D27 -0.06116 -0.03049 0.00000 -0.06572 -0.06628 -0.12744 D28 0.48328 -0.00236 0.00000 -0.01316 -0.01273 0.47056 D29 3.09841 -0.00379 0.00000 -0.02209 -0.02196 3.07645 D30 -1.83621 0.06421 0.00000 0.10148 0.10200 -1.73421 D31 1.28740 0.03751 0.00000 0.05785 0.05769 1.34509 D32 1.83621 -0.06421 0.00000 -0.10148 -0.10200 1.73421 D33 -1.28740 -0.03751 0.00000 -0.05785 -0.05769 -1.34509 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.08637 -0.00264 0.00000 -0.00538 -0.00609 -2.09246 D36 2.06908 0.00308 0.00000 0.00697 0.00598 2.07507 D37 2.08637 0.00264 0.00000 0.00538 0.00609 2.09246 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.12773 0.00572 0.00000 0.01235 0.01207 -2.11566 D40 -2.06908 -0.00308 0.00000 -0.00697 -0.00598 -2.07507 D41 2.12773 -0.00572 0.00000 -0.01235 -0.01207 2.11566 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.092870 0.000450 NO RMS Force 0.031538 0.000300 NO Maximum Displacement 0.380838 0.001800 NO RMS Displacement 0.073570 0.001200 NO Predicted change in Energy=-1.091366D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004262 -0.058813 -0.462053 2 6 0 0.004262 -0.058813 2.014804 3 6 0 1.395002 -0.033132 1.900773 4 6 0 1.395002 -0.033133 -0.348022 5 6 0 2.216961 1.089008 2.014804 6 6 0 2.216961 1.089008 -0.462053 7 1 0 -0.499097 -0.973244 -0.731571 8 1 0 -0.511104 0.835610 -0.774392 9 1 0 -0.499097 -0.973244 2.284322 10 1 0 -0.511104 0.835610 2.327143 11 1 0 1.873665 -0.955871 1.648344 12 1 0 1.873665 -0.955871 -0.095592 13 1 0 3.254407 0.973858 2.284322 14 1 0 1.782583 2.025443 2.327143 15 1 0 3.254407 0.973858 -0.731571 16 1 0 1.782583 2.025443 -0.774392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.476857 0.000000 3 C 2.741854 1.395643 0.000000 4 C 1.395643 2.741854 2.248795 0.000000 5 C 3.514023 2.492696 1.395643 2.741854 0.000000 6 C 2.492696 3.514023 2.741854 1.395643 2.476857 7 H 1.078051 2.938049 3.376486 2.149076 4.378634 8 H 1.078494 2.974090 3.397714 2.137696 3.909753 9 H 2.938049 1.078051 2.149076 3.376486 3.420891 10 H 2.974090 1.078494 2.137696 3.397714 2.757555 11 H 2.958574 2.105630 1.069713 2.250787 2.105630 12 H 2.105630 2.958574 2.250787 1.069713 2.958574 13 H 4.378634 3.420891 2.149076 3.376486 1.078051 14 H 3.909753 2.757555 2.137696 3.397714 1.078494 15 H 3.420891 4.378634 3.376486 2.149076 2.938049 16 H 2.757555 3.909753 3.397714 2.137696 2.974090 6 7 8 9 10 6 C 0.000000 7 H 3.420891 0.000000 8 H 2.757555 1.809401 0.000000 9 H 4.378634 3.015893 3.553566 0.000000 10 H 3.909753 3.553566 3.101535 1.809401 0.000000 11 H 2.958574 3.360699 3.842679 2.456577 3.058971 12 H 2.105630 2.456577 3.058971 3.360699 3.842679 13 H 2.938049 5.193805 4.853238 4.228475 3.768292 14 H 2.974090 4.853238 4.036858 3.768292 2.583932 15 H 1.078051 4.228475 3.768292 5.193805 4.853238 16 H 1.078494 3.768292 2.583932 4.853238 4.036858 11 12 13 14 15 11 H 0.000000 12 H 1.743936 0.000000 13 H 2.456577 3.360699 0.000000 14 H 3.058971 3.842679 1.809401 0.000000 15 H 3.360699 2.456577 3.015893 3.553566 0.000000 16 H 3.842679 3.058971 3.553566 3.101535 1.809401 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 -1.246348 1.238429 0.193916 2 6 0 -1.246348 -1.238429 0.193916 3 6 0 0.000000 -1.124398 -0.423688 4 6 0 0.000000 1.124398 -0.423688 5 6 0 1.246348 -1.238429 0.193916 6 6 0 1.246348 1.238429 0.193916 7 1 0 -2.114237 1.507947 -0.386017 8 1 0 -1.291966 1.550767 1.225184 9 1 0 -2.114237 -1.507947 -0.386017 10 1 0 -1.291966 -1.550767 1.225184 11 1 0 0.000000 -0.871968 -1.463191 12 1 0 0.000000 0.871968 -1.463191 13 1 0 2.114237 -1.507947 -0.386017 14 1 0 1.291966 -1.550767 1.225184 15 1 0 2.114237 1.507947 -0.386017 16 1 0 1.291966 1.550767 1.225184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3421316 3.5732793 2.2595281 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 131072 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 225.0406546762 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=4687656. SCF Done: E(RHF) = -231.519914058 A.U. after 12 cycles Convg = 0.2467D-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 0.029579064 0.007773954 -0.000953620 2 6 0.029579064 0.007773954 0.000953620 3 6 -0.009059465 0.017464285 0.083707981 4 6 -0.009059464 0.017464283 -0.083707981 5 6 -0.023390617 -0.019703665 0.000953620 6 6 -0.023390617 -0.019703665 -0.000953619 7 1 0.001557765 -0.000604597 0.014701225 8 1 0.001092623 -0.000206253 0.006482016 9 1 0.001557765 -0.000604597 -0.014701225 10 1 0.001092623 -0.000206253 -0.006482016 11 1 0.001084191 -0.002090038 0.017177106 12 1 0.001084191 -0.002090038 -0.017177106 13 1 -0.000402902 -0.001621678 -0.014701225 14 1 -0.000460660 -0.001012007 -0.006482016 15 1 -0.000402902 -0.001621678 0.014701225 16 1 -0.000460660 -0.001012007 0.006482016 ------------------------------------------------------------------- Cartesian Forces: Max 0.083707981 RMS 0.020505659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036365755 RMS 0.013962342 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 --- 0.00688 0.01832 0.01930 0.02059 0.03275 Eigenvalues --- 0.03587 0.04313 0.05506 0.05518 0.05570 Eigenvalues --- 0.05628 0.05628 0.06139 0.07286 0.07298 Eigenvalues --- 0.07855 0.07929 0.07937 0.08269 0.08404 Eigenvalues --- 0.08446 0.10223 0.12232 0.15964 0.15970 Eigenvalues --- 0.17298 0.17731 0.33589 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36056 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.39206 0.40093 0.41538 Eigenvalues --- 0.42853 0.528261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D42 D9 D6 D39 D41 1 0.22506 0.22506 0.22096 0.22096 0.22096 D8 D38 D5 D3 D36 1 0.22096 0.21685 0.21685 0.20382 0.20382 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.57489 0.57489 0.00000 0.05628 2 R2 -0.06613 -0.06613 0.00000 0.01832 3 R3 -0.00416 -0.00416 0.00000 0.01930 4 R4 -0.00346 -0.00346 -0.00178 0.02059 5 R5 -0.06613 -0.06613 0.00000 0.03275 6 R6 -0.00416 -0.00416 -0.01373 0.03587 7 R7 -0.00346 -0.00346 0.00000 0.04313 8 R8 0.06613 0.06613 0.01401 0.05506 9 R9 0.00000 0.00000 0.00000 0.05518 10 R10 0.06613 0.06613 0.00000 0.05570 11 R11 0.00000 0.00000 0.00000 0.05628 12 R12 0.00416 0.00416 0.00000 0.00688 13 R13 0.00346 0.00346 0.00000 0.06139 14 R14 0.00416 0.00416 0.00305 0.07286 15 R15 0.00346 0.00346 0.00000 0.07298 16 R16 -0.57489 -0.57489 0.00000 0.07855 17 A1 -0.11141 -0.11141 0.00000 0.07929 18 A2 -0.04414 -0.04414 -0.00687 0.07937 19 A3 -0.00800 -0.00800 0.00000 0.08269 20 A4 0.03267 0.03267 -0.00716 0.08404 21 A5 0.02608 0.02608 0.00000 0.08446 22 A6 0.02575 0.02575 0.00000 0.10223 23 A7 -0.11141 -0.11141 0.00000 0.12232 24 A8 -0.04414 -0.04414 0.00000 0.15964 25 A9 -0.00800 -0.00800 0.00000 0.15970 26 A10 0.03267 0.03267 -0.02314 0.17298 27 A11 0.02608 0.02608 0.00000 0.17731 28 A12 0.02575 0.02575 0.01287 0.33589 29 A13 0.00000 0.00000 0.00000 0.36028 30 A14 0.01295 0.01295 0.00000 0.36030 31 A15 -0.01295 -0.01295 0.00000 0.36030 32 A16 0.00000 0.00000 -0.00265 0.36030 33 A17 0.01295 0.01295 0.00000 0.36056 34 A18 -0.01295 -0.01295 -0.00377 0.36058 35 A19 -0.03267 -0.03267 0.00000 0.36058 36 A20 -0.02608 -0.02608 0.00000 0.36058 37 A21 -0.02575 -0.02575 0.00000 0.36369 38 A22 -0.03267 -0.03267 0.00000 0.39206 39 A23 -0.02608 -0.02608 0.00703 0.40093 40 A24 -0.02575 -0.02575 0.00000 0.41538 41 A25 0.11141 0.11141 0.00000 0.42853 42 A26 0.04414 0.04414 -0.05497 0.52826 43 A27 0.00800 0.00800 0.000001000.00000 44 A28 0.11141 0.11141 0.000001000.00000 45 A29 0.04414 0.04414 0.000001000.00000 46 A30 0.00800 0.00800 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 -0.00348 -0.00348 0.000001000.00000 49 D3 -0.00673 -0.00673 0.000001000.00000 50 D4 0.00348 0.00348 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.00325 -0.00325 0.000001000.00000 53 D7 0.00673 0.00673 0.000001000.00000 54 D8 0.00325 0.00325 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.05539 0.05539 0.000001000.00000 57 D11 0.05499 0.05499 0.000001000.00000 58 D12 0.16875 0.16875 0.000001000.00000 59 D13 0.16835 0.16835 0.000001000.00000 60 D14 -0.01338 -0.01338 0.000001000.00000 61 D15 -0.01378 -0.01378 0.000001000.00000 62 D16 -0.05539 -0.05539 0.000001000.00000 63 D17 -0.05499 -0.05499 0.000001000.00000 64 D18 -0.16875 -0.16875 0.000001000.00000 65 D19 -0.16835 -0.16835 0.000001000.00000 66 D20 0.01338 0.01338 0.000001000.00000 67 D21 0.01378 0.01378 0.000001000.00000 68 D22 -0.16875 -0.16875 0.000001000.00000 69 D23 0.01338 0.01338 0.000001000.00000 70 D24 -0.16835 -0.16835 0.000001000.00000 71 D25 0.01378 0.01378 0.000001000.00000 72 D26 0.16875 0.16875 0.000001000.00000 73 D27 -0.01338 -0.01338 0.000001000.00000 74 D28 0.16835 0.16835 0.000001000.00000 75 D29 -0.01378 -0.01378 0.000001000.00000 76 D30 -0.05539 -0.05539 0.000001000.00000 77 D31 -0.05499 -0.05499 0.000001000.00000 78 D32 0.05539 0.05539 0.000001000.00000 79 D33 0.05499 0.05499 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00348 0.00348 0.000001000.00000 82 D36 0.00673 0.00673 0.000001000.00000 83 D37 -0.00348 -0.00348 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.00325 0.00325 0.000001000.00000 86 D40 -0.00673 -0.00673 0.000001000.00000 87 D41 -0.00325 -0.00325 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=5.628404795D-02 Lambda=-1.65420599D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04756236 RMS(Int)= 0.00199517 Iteration 2 RMS(Cart)= 0.00210750 RMS(Int)= 0.00082911 Iteration 3 RMS(Cart)= 0.00000605 RMS(Int)= 0.00082910 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082910 ClnCor: largest displacement from symmetrization is 1.74D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68058 0.03021 0.00000 -0.03222 -0.03222 4.64836 R2 2.63738 -0.03637 0.00000 -0.03030 -0.03031 2.60707 R3 2.03722 -0.00389 0.00000 -0.00537 -0.00537 2.03185 R4 2.03806 -0.00257 0.00000 -0.00293 -0.00293 2.03513 R5 2.63738 -0.03637 0.00000 -0.03030 -0.03031 2.60707 R6 2.03722 -0.00389 0.00000 -0.00537 -0.00537 2.03185 R7 2.03806 -0.00257 0.00000 -0.00293 -0.00293 2.03513 R8 2.63738 -0.03637 0.00000 -0.03034 -0.03031 2.60707 R9 2.02146 -0.00177 0.00000 0.01236 0.01236 2.03382 R10 2.63738 -0.03637 0.00000 -0.03034 -0.03031 2.60707 R11 2.02146 -0.00177 0.00000 0.01236 0.01236 2.03382 R12 2.03722 -0.00389 0.00000 -0.00538 -0.00537 2.03185 R13 2.03806 -0.00257 0.00000 -0.00293 -0.00293 2.03513 R14 2.03722 -0.00389 0.00000 -0.00538 -0.00537 2.03185 R15 2.03806 -0.00257 0.00000 -0.00293 -0.00293 2.03513 R16 4.68058 0.03021 0.00000 -0.03188 -0.03222 4.64836 A1 1.48900 0.01539 0.00000 0.04103 0.04308 1.53208 A2 1.82348 0.00115 0.00000 -0.04345 -0.04482 1.77866 A3 1.86461 -0.02190 0.00000 -0.04675 -0.04759 1.81702 A4 2.09591 -0.00189 0.00000 0.00481 0.00497 2.10088 A5 2.07668 -0.00173 0.00000 0.00620 0.00640 2.08308 A6 1.99099 0.00597 0.00000 0.01437 0.01259 2.00357 A7 1.48900 0.01539 0.00000 0.04103 0.04308 1.53208 A8 1.82348 0.00115 0.00000 -0.04345 -0.04482 1.77866 A9 1.86461 -0.02190 0.00000 -0.04675 -0.04759 1.81702 A10 2.09591 -0.00189 0.00000 0.00481 0.00497 2.10088 A11 2.07668 -0.00173 0.00000 0.00620 0.00640 2.08308 A12 1.99099 0.00597 0.00000 0.01437 0.01259 2.00357 A13 2.20806 0.00637 0.00000 -0.03692 -0.03820 2.16986 A14 2.03678 -0.00357 0.00000 0.01619 0.01513 2.05191 A15 2.03678 -0.00357 0.00000 0.01620 0.01513 2.05191 A16 2.20806 0.00637 0.00000 -0.03692 -0.03820 2.16986 A17 2.03678 -0.00357 0.00000 0.01619 0.01513 2.05191 A18 2.03678 -0.00357 0.00000 0.01620 0.01513 2.05191 A19 2.09591 -0.00189 0.00000 0.00483 0.00497 2.10088 A20 2.07668 -0.00173 0.00000 0.00621 0.00640 2.08308 A21 1.99099 0.00597 0.00000 0.01438 0.01259 2.00357 A22 2.09591 -0.00189 0.00000 0.00483 0.00497 2.10088 A23 2.07668 -0.00173 0.00000 0.00621 0.00640 2.08308 A24 1.99099 0.00597 0.00000 0.01438 0.01259 2.00357 A25 1.48900 0.01539 0.00000 0.04097 0.04308 1.53208 A26 1.82348 0.00115 0.00000 -0.04347 -0.04482 1.77866 A27 1.86461 -0.02190 0.00000 -0.04675 -0.04759 1.81702 A28 1.48900 0.01539 0.00000 0.04097 0.04308 1.53208 A29 1.82348 0.00115 0.00000 -0.04347 -0.04482 1.77866 A30 1.86461 -0.02190 0.00000 -0.04675 -0.04759 1.81702 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.09246 -0.00196 0.00000 -0.01292 -0.01230 -2.10476 D3 2.07507 0.00120 0.00000 0.01539 0.01478 2.08985 D4 2.09246 0.00196 0.00000 0.01292 0.01230 2.10476 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.11566 0.00317 0.00000 0.02830 0.02708 -2.08858 D7 -2.07507 -0.00120 0.00000 -0.01539 -0.01478 -2.08985 D8 2.11566 -0.00317 0.00000 -0.02830 -0.02708 2.08858 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.73421 0.02986 0.00000 0.09058 0.09000 -1.64421 D11 1.34509 0.01416 0.00000 0.00088 0.00069 1.34578 D12 2.73333 0.01976 0.00000 0.11690 0.11643 2.84977 D13 -0.47056 0.00406 0.00000 0.02721 0.02713 -0.44343 D14 0.12744 0.01314 0.00000 0.06022 0.06017 0.18761 D15 -3.07645 -0.00255 0.00000 -0.02948 -0.02914 -3.10559 D16 1.73421 -0.02986 0.00000 -0.09058 -0.09000 1.64421 D17 -1.34509 -0.01416 0.00000 -0.00088 -0.00069 -1.34578 D18 -2.73333 -0.01976 0.00000 -0.11690 -0.11643 -2.84977 D19 0.47056 -0.00406 0.00000 -0.02721 -0.02713 0.44343 D20 -0.12744 -0.01314 0.00000 -0.06022 -0.06017 -0.18761 D21 3.07645 0.00255 0.00000 0.02948 0.02914 3.10559 D22 2.73333 0.01976 0.00000 0.11700 0.11643 2.84977 D23 0.12744 0.01314 0.00000 0.06021 0.06017 0.18761 D24 -0.47056 0.00406 0.00000 0.02731 0.02713 -0.44343 D25 -3.07645 -0.00255 0.00000 -0.02948 -0.02914 -3.10559 D26 -2.73333 -0.01976 0.00000 -0.11700 -0.11643 -2.84977 D27 -0.12744 -0.01314 0.00000 -0.06021 -0.06017 -0.18761 D28 0.47056 -0.00406 0.00000 -0.02731 -0.02713 0.44343 D29 3.07645 0.00255 0.00000 0.02948 0.02914 3.10559 D30 -1.73421 0.02986 0.00000 0.09061 0.09000 -1.64421 D31 1.34509 0.01416 0.00000 0.00091 0.00069 1.34578 D32 1.73421 -0.02986 0.00000 -0.09061 -0.09000 1.64421 D33 -1.34509 -0.01416 0.00000 -0.00091 -0.00069 -1.34578 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.09246 -0.00196 0.00000 -0.01292 -0.01230 -2.10476 D36 2.07507 0.00120 0.00000 0.01538 0.01478 2.08985 D37 2.09246 0.00196 0.00000 0.01292 0.01230 2.10476 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.11566 0.00317 0.00000 0.02830 0.02708 -2.08858 D40 -2.07507 -0.00120 0.00000 -0.01538 -0.01478 -2.08985 D41 2.11566 -0.00317 0.00000 -0.02830 -0.02708 2.08858 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.036366 0.000450 NO RMS Force 0.013962 0.000300 NO Maximum Displacement 0.137073 0.001800 NO RMS Displacement 0.048444 0.001200 NO Predicted change in Energy=-2.590135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028888 -0.048940 -0.453528 2 6 0 0.028888 -0.048940 2.006279 3 6 0 1.407432 -0.057095 1.952878 4 6 0 1.407432 -0.057095 -0.400126 5 6 0 2.194707 1.074562 2.006279 6 6 0 2.194707 1.074562 -0.453528 7 1 0 -0.511905 -0.951370 -0.675418 8 1 0 -0.483849 0.861006 -0.716030 9 1 0 -0.511905 -0.951369 2.228169 10 1 0 -0.483849 0.861006 2.268781 11 1 0 1.891367 -0.989995 1.720880 12 1 0 1.891367 -0.989995 -0.168128 13 1 0 3.243901 0.996926 2.228169 14 1 0 1.746125 2.017788 2.268781 15 1 0 3.243901 0.996926 -0.675418 16 1 0 1.746126 2.017788 -0.716030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.459807 0.000000 3 C 2.773308 1.379602 0.000000 4 C 1.379602 2.773308 2.353004 0.000000 5 C 3.464632 2.439883 1.379602 2.773308 0.000000 6 C 2.439883 3.464632 2.773308 1.379602 2.459807 7 H 1.075207 2.880683 3.375132 2.135267 4.315280 8 H 1.076944 2.915796 3.397487 2.125946 3.825079 9 H 2.880683 1.075207 2.135267 3.375132 3.388123 10 H 2.915796 1.076944 2.125946 3.397487 2.699847 11 H 3.013712 2.106149 1.076252 2.367100 2.106149 12 H 2.106149 3.013712 2.367100 1.076252 3.013712 13 H 4.315280 3.388123 2.135267 3.375132 1.075207 14 H 3.825079 2.699847 2.125946 3.397487 1.076944 15 H 3.388123 4.315280 3.375132 2.135267 2.880683 16 H 2.699847 3.825079 3.397487 2.125946 2.915796 6 7 8 9 10 6 C 0.000000 7 H 3.388123 0.000000 8 H 2.699847 1.813047 0.000000 9 H 4.315280 2.903588 3.457427 0.000000 10 H 3.825079 3.457427 2.984811 1.813047 0.000000 11 H 3.013712 3.394031 3.873807 2.456532 3.060727 12 H 2.106149 2.456532 3.060727 3.394031 3.873807 13 H 2.880683 5.131545 4.752147 4.231068 3.730448 14 H 2.915796 4.752147 3.901285 3.730448 2.512157 15 H 1.075207 4.231068 3.730448 5.131545 4.752147 16 H 1.076944 3.730448 2.512157 4.752147 3.901285 11 12 13 14 15 11 H 0.000000 12 H 1.889008 0.000000 13 H 2.456532 3.394031 0.000000 14 H 3.060727 3.873807 1.813047 0.000000 15 H 3.394031 2.456532 2.903588 3.457427 0.000000 16 H 3.873807 3.060727 3.457427 2.984811 1.813047 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 1.219941 1.229903 -0.198327 2 6 0 1.219941 -1.229903 -0.198327 3 6 0 0.000000 -1.176502 0.443696 4 6 0 0.000000 1.176502 0.443696 5 6 0 -1.219941 -1.229903 -0.198327 6 6 0 -1.219941 1.229903 -0.198327 7 1 0 2.115534 1.451794 0.353715 8 1 0 1.256078 1.492405 -1.242163 9 1 0 2.115534 -1.451794 0.353715 10 1 0 1.256078 -1.492405 -1.242163 11 1 0 0.000000 -0.944504 1.494645 12 1 0 0.000000 0.944504 1.494645 13 1 0 -2.115534 -1.451794 0.353715 14 1 0 -1.256078 -1.492405 -1.242163 15 1 0 -2.115534 1.451794 0.353715 16 1 0 -1.256078 1.492405 -1.242163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4458210 3.5356593 2.2874042 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 131072 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 225.9086208312 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=4687656. SCF Done: E(RHF) = -231.548388590 A.U. after 12 cycles Convg = 0.2695D-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 0.012721059 0.000856786 0.003308998 2 6 0.012721059 0.000856786 -0.003308998 3 6 -0.005474952 0.010554280 0.055446301 4 6 -0.005474952 0.010554278 -0.055446301 5 6 -0.008026834 -0.009906026 -0.003308998 6 6 -0.008026834 -0.009906026 0.003308998 7 1 0.000510666 -0.000784258 0.010771122 8 1 0.000764468 -0.000299776 0.004727306 9 1 0.000510666 -0.000784258 -0.010771122 10 1 0.000764468 -0.000299776 -0.004727306 11 1 -0.000646220 0.001245744 0.014321183 12 1 -0.000646220 0.001245743 -0.014321183 13 1 0.000347025 -0.000869146 -0.010771122 14 1 -0.000195211 -0.000797603 -0.004727306 15 1 0.000347025 -0.000869146 0.010771122 16 1 -0.000195211 -0.000797603 0.004727306 ------------------------------------------------------------------- Cartesian Forces: Max 0.055446301 RMS 0.012989696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022375638 RMS 0.009054231 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 --- 0.00657 0.01187 0.01828 0.01962 0.02398 Eigenvalues --- 0.03421 0.04447 0.05372 0.05574 0.05701 Eigenvalues --- 0.05755 0.05836 0.06300 0.07384 0.07474 Eigenvalues --- 0.07764 0.07826 0.08051 0.08072 0.08275 Eigenvalues --- 0.08410 0.10033 0.12479 0.15808 0.15815 Eigenvalues --- 0.16566 0.17636 0.33239 0.36025 0.36028 Eigenvalues --- 0.36030 0.36030 0.36056 0.36058 0.36058 Eigenvalues --- 0.36063 0.36369 0.39301 0.40019 0.41434 Eigenvalues --- 0.42910 0.519781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D9 D42 D8 D41 D6 1 0.22428 0.22428 0.22107 0.22107 0.22107 D39 D5 D38 D7 D40 1 0.22107 0.21786 0.21786 0.20604 0.20604 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.57338 0.57338 0.00000 0.05574 2 R2 -0.06595 -0.06595 -0.01843 0.01187 3 R3 -0.00416 -0.00416 0.00000 0.01828 4 R4 -0.00346 -0.00346 0.00000 0.01962 5 R5 -0.06595 -0.06595 -0.00770 0.02398 6 R6 -0.00416 -0.00416 0.00000 0.03421 7 R7 -0.00346 -0.00346 0.00000 0.04447 8 R8 0.06595 0.06595 -0.00908 0.05372 9 R9 0.00000 0.00000 0.00000 0.00657 10 R10 0.06595 0.06595 0.00000 0.05701 11 R11 0.00000 0.00000 0.00000 0.05755 12 R12 0.00416 0.00416 0.00000 0.05836 13 R13 0.00346 0.00346 0.00000 0.06300 14 R14 0.00416 0.00416 0.00000 0.07384 15 R15 0.00346 0.00346 0.00182 0.07474 16 R16 -0.57338 -0.57338 0.00000 0.07764 17 A1 -0.11103 -0.11103 0.00508 0.07826 18 A2 -0.04218 -0.04218 0.00000 0.08051 19 A3 -0.00928 -0.00928 0.00000 0.08072 20 A4 0.03030 0.03030 0.00000 0.08275 21 A5 0.02313 0.02313 0.00003 0.08410 22 A6 0.02222 0.02222 0.00000 0.10033 23 A7 -0.11103 -0.11103 0.00000 0.12479 24 A8 -0.04218 -0.04218 0.00000 0.15808 25 A9 -0.00928 -0.00928 0.00000 0.15815 26 A10 0.03030 0.03030 -0.01500 0.16566 27 A11 0.02313 0.02313 0.00000 0.17636 28 A12 0.02222 0.02222 0.00963 0.33239 29 A13 0.00000 0.00000 -0.00162 0.36025 30 A14 0.01286 0.01286 0.00000 0.36028 31 A15 -0.01286 -0.01286 0.00000 0.36030 32 A16 0.00000 0.00000 0.00000 0.36030 33 A17 0.01286 0.01286 0.00000 0.36056 34 A18 -0.01286 -0.01286 0.00000 0.36058 35 A19 -0.03030 -0.03030 0.00000 0.36058 36 A20 -0.02313 -0.02313 -0.00174 0.36063 37 A21 -0.02222 -0.02222 0.00000 0.36369 38 A22 -0.03030 -0.03030 0.00000 0.39301 39 A23 -0.02313 -0.02313 -0.00303 0.40019 40 A24 -0.02222 -0.02222 0.00000 0.41434 41 A25 0.11103 0.11103 0.00000 0.42910 42 A26 0.04218 0.04218 -0.03099 0.51978 43 A27 0.00928 0.00928 0.000001000.00000 44 A28 0.11103 0.11103 0.000001000.00000 45 A29 0.04218 0.04218 0.000001000.00000 46 A30 0.00928 0.00928 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 -0.00303 -0.00303 0.000001000.00000 49 D3 -0.00664 -0.00664 0.000001000.00000 50 D4 0.00303 0.00303 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.00361 -0.00361 0.000001000.00000 53 D7 0.00664 0.00664 0.000001000.00000 54 D8 0.00361 0.00361 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.05848 0.05848 0.000001000.00000 57 D11 0.05745 0.05745 0.000001000.00000 58 D12 0.17047 0.17047 0.000001000.00000 59 D13 0.16945 0.16945 0.000001000.00000 60 D14 -0.01315 -0.01315 0.000001000.00000 61 D15 -0.01418 -0.01418 0.000001000.00000 62 D16 -0.05848 -0.05848 0.000001000.00000 63 D17 -0.05745 -0.05745 0.000001000.00000 64 D18 -0.17047 -0.17047 0.000001000.00000 65 D19 -0.16945 -0.16945 0.000001000.00000 66 D20 0.01315 0.01315 0.000001000.00000 67 D21 0.01418 0.01418 0.000001000.00000 68 D22 -0.17047 -0.17047 0.000001000.00000 69 D23 0.01315 0.01315 0.000001000.00000 70 D24 -0.16945 -0.16945 0.000001000.00000 71 D25 0.01418 0.01418 0.000001000.00000 72 D26 0.17047 0.17047 0.000001000.00000 73 D27 -0.01315 -0.01315 0.000001000.00000 74 D28 0.16945 0.16945 0.000001000.00000 75 D29 -0.01418 -0.01418 0.000001000.00000 76 D30 -0.05848 -0.05848 0.000001000.00000 77 D31 -0.05745 -0.05745 0.000001000.00000 78 D32 0.05848 0.05848 0.000001000.00000 79 D33 0.05745 0.05745 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00303 0.00303 0.000001000.00000 82 D36 0.00664 0.00664 0.000001000.00000 83 D37 -0.00303 -0.00303 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.00361 0.00361 0.000001000.00000 86 D40 -0.00664 -0.00664 0.000001000.00000 87 D41 -0.00361 -0.00361 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=5.573816766D-02 Lambda=-1.76884921D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.778 Iteration 1 RMS(Cart)= 0.07284102 RMS(Int)= 0.00343855 Iteration 2 RMS(Cart)= 0.00417477 RMS(Int)= 0.00115576 Iteration 3 RMS(Cart)= 0.00002237 RMS(Int)= 0.00115564 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00115564 ClnCor: largest displacement from symmetrization is 3.09D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64836 0.01608 0.00000 -0.14449 -0.14449 4.50387 R2 2.60707 -0.01534 0.00000 0.00533 0.00535 2.61242 R3 2.03185 -0.00182 0.00000 -0.00154 -0.00154 2.03031 R4 2.03513 -0.00177 0.00000 -0.00296 -0.00296 2.03217 R5 2.60707 -0.01534 0.00000 0.00533 0.00535 2.61242 R6 2.03185 -0.00182 0.00000 -0.00154 -0.00154 2.03031 R7 2.03513 -0.00177 0.00000 -0.00296 -0.00296 2.03217 R8 2.60707 -0.01534 0.00000 0.00540 0.00535 2.61242 R9 2.03382 -0.00446 0.00000 -0.00264 -0.00264 2.03118 R10 2.60707 -0.01534 0.00000 0.00540 0.00535 2.61242 R11 2.03382 -0.00446 0.00000 -0.00264 -0.00264 2.03118 R12 2.03185 -0.00182 0.00000 -0.00153 -0.00154 2.03031 R13 2.03513 -0.00177 0.00000 -0.00295 -0.00296 2.03217 R14 2.03185 -0.00182 0.00000 -0.00153 -0.00154 2.03031 R15 2.03513 -0.00177 0.00000 -0.00295 -0.00296 2.03217 R16 4.64836 0.01608 0.00000 -0.14511 -0.14449 4.50387 A1 1.53208 0.01201 0.00000 0.06365 0.06594 1.59802 A2 1.77866 0.00055 0.00000 -0.04354 -0.04552 1.73314 A3 1.81702 -0.01688 0.00000 -0.06890 -0.06988 1.74714 A4 2.10088 -0.00083 0.00000 0.01211 0.01251 2.11339 A5 2.08308 -0.00114 0.00000 0.00071 0.00163 2.08471 A6 2.00357 0.00369 0.00000 0.00945 0.00670 2.01027 A7 1.53208 0.01201 0.00000 0.06365 0.06594 1.59802 A8 1.77866 0.00055 0.00000 -0.04354 -0.04552 1.73314 A9 1.81702 -0.01688 0.00000 -0.06890 -0.06988 1.74714 A10 2.10088 -0.00083 0.00000 0.01211 0.01251 2.11339 A11 2.08308 -0.00114 0.00000 0.00071 0.00163 2.08471 A12 2.00357 0.00369 0.00000 0.00945 0.00670 2.01027 A13 2.16986 0.00517 0.00000 -0.03071 -0.03158 2.13828 A14 2.05191 -0.00328 0.00000 0.01005 0.00898 2.06089 A15 2.05191 -0.00328 0.00000 0.01004 0.00898 2.06089 A16 2.16986 0.00517 0.00000 -0.03071 -0.03158 2.13828 A17 2.05191 -0.00328 0.00000 0.01005 0.00898 2.06089 A18 2.05191 -0.00328 0.00000 0.01004 0.00898 2.06089 A19 2.10088 -0.00083 0.00000 0.01207 0.01251 2.11339 A20 2.08308 -0.00114 0.00000 0.00068 0.00163 2.08471 A21 2.00357 0.00369 0.00000 0.00943 0.00670 2.01027 A22 2.10088 -0.00083 0.00000 0.01207 0.01251 2.11339 A23 2.08308 -0.00114 0.00000 0.00068 0.00163 2.08471 A24 2.00357 0.00369 0.00000 0.00943 0.00670 2.01027 A25 1.53208 0.01201 0.00000 0.06377 0.06594 1.59802 A26 1.77866 0.00055 0.00000 -0.04350 -0.04552 1.73314 A27 1.81702 -0.01688 0.00000 -0.06889 -0.06988 1.74714 A28 1.53208 0.01201 0.00000 0.06377 0.06594 1.59802 A29 1.77866 0.00055 0.00000 -0.04350 -0.04552 1.73314 A30 1.81702 -0.01688 0.00000 -0.06889 -0.06988 1.74714 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.10476 -0.00186 0.00000 -0.02308 -0.02216 -2.12692 D3 2.08985 0.00036 0.00000 0.01093 0.00960 2.09945 D4 2.10476 0.00186 0.00000 0.02308 0.02216 2.12692 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.08858 0.00222 0.00000 0.03401 0.03176 -2.05682 D7 -2.08985 -0.00036 0.00000 -0.01093 -0.00960 -2.09945 D8 2.08858 -0.00222 0.00000 -0.03401 -0.03176 2.05682 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.64421 0.02238 0.00000 0.12392 0.12309 -1.52112 D11 1.34578 0.01099 0.00000 0.04082 0.04073 1.38650 D12 2.84977 0.01471 0.00000 0.13578 0.13480 2.98457 D13 -0.44343 0.00332 0.00000 0.05269 0.05243 -0.39099 D14 0.18761 0.00966 0.00000 0.08098 0.08071 0.26832 D15 -3.10559 -0.00173 0.00000 -0.00211 -0.00166 -3.10724 D16 1.64421 -0.02238 0.00000 -0.12392 -0.12309 1.52112 D17 -1.34578 -0.01099 0.00000 -0.04082 -0.04073 -1.38650 D18 -2.84977 -0.01471 0.00000 -0.13578 -0.13480 -2.98457 D19 0.44343 -0.00332 0.00000 -0.05269 -0.05243 0.39099 D20 -0.18761 -0.00966 0.00000 -0.08098 -0.08071 -0.26832 D21 3.10559 0.00173 0.00000 0.00211 0.00166 3.10724 D22 2.84977 0.01471 0.00000 0.13560 0.13480 2.98457 D23 0.18761 0.00966 0.00000 0.08099 0.08071 0.26832 D24 -0.44343 0.00332 0.00000 0.05251 0.05243 -0.39099 D25 -3.10559 -0.00173 0.00000 -0.00210 -0.00166 -3.10724 D26 -2.84977 -0.01471 0.00000 -0.13560 -0.13480 -2.98457 D27 -0.18761 -0.00966 0.00000 -0.08099 -0.08071 -0.26832 D28 0.44343 -0.00332 0.00000 -0.05251 -0.05243 0.39099 D29 3.10559 0.00173 0.00000 0.00210 0.00166 3.10724 D30 -1.64421 0.02238 0.00000 0.12385 0.12309 -1.52112 D31 1.34578 0.01099 0.00000 0.04076 0.04073 1.38650 D32 1.64421 -0.02238 0.00000 -0.12385 -0.12309 1.52112 D33 -1.34578 -0.01099 0.00000 -0.04076 -0.04073 -1.38650 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.10476 -0.00186 0.00000 -0.02307 -0.02216 -2.12692 D36 2.08985 0.00036 0.00000 0.01094 0.00960 2.09945 D37 2.10476 0.00186 0.00000 0.02307 0.02216 2.12692 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.08858 0.00222 0.00000 0.03401 0.03176 -2.05682 D40 -2.08985 -0.00036 0.00000 -0.01094 -0.00960 -2.09945 D41 2.08858 -0.00222 0.00000 -0.03401 -0.03176 2.05682 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.022376 0.000450 NO RMS Force 0.009054 0.000300 NO Maximum Displacement 0.235942 0.001800 NO RMS Displacement 0.073473 0.001200 NO Predicted change in Energy=-2.458786D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037902 -0.049288 -0.415297 2 6 0 0.037902 -0.049288 1.968048 3 6 0 1.419475 -0.080311 2.005682 4 6 0 1.419475 -0.080311 -0.452931 5 6 0 2.189800 1.066993 1.968048 6 6 0 2.189800 1.066993 -0.415297 7 1 0 -0.541882 -0.936992 -0.588953 8 1 0 -0.475420 0.876643 -0.603957 9 1 0 -0.541882 -0.936992 2.141705 10 1 0 -0.475420 0.876643 2.156708 11 1 0 1.908908 -1.023809 1.845735 12 1 0 1.908908 -1.023809 -0.292984 13 1 0 3.249413 1.029713 2.141705 14 1 0 1.728487 2.019903 2.156708 15 1 0 3.249413 1.029713 -0.588953 16 1 0 1.728488 2.019903 -0.603957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.383345 0.000000 3 C 2.787624 1.382434 0.000000 4 C 1.382434 2.787624 2.458613 0.000000 5 C 3.399571 2.424201 1.382434 2.787624 0.000000 6 C 2.424201 3.399571 2.787624 1.382434 2.383345 7 H 1.074395 2.768108 3.363474 2.144604 4.244561 8 H 1.075379 2.781376 3.364015 2.128191 3.708752 9 H 2.768108 1.074395 2.144604 3.363474 3.392374 10 H 2.781376 1.075379 2.128191 3.364015 2.678661 11 H 3.092348 2.113129 1.074856 2.532508 2.113129 12 H 2.113129 3.092348 2.532508 1.074856 3.092348 13 H 4.244561 3.392374 2.144604 3.363474 1.074395 14 H 3.708752 2.678661 2.128191 3.364015 1.075379 15 H 3.392374 4.244561 3.363474 2.144604 2.768108 16 H 2.678661 3.708752 3.364015 2.128191 2.781376 6 7 8 9 10 6 C 0.000000 7 H 3.392374 0.000000 8 H 2.678661 1.814914 0.000000 9 H 4.244561 2.730658 3.291253 0.000000 10 H 3.708752 3.291253 2.760664 1.814914 0.000000 11 H 3.092348 3.455664 3.911230 2.470122 3.064871 12 H 2.113129 2.470122 3.064871 3.455664 3.911230 13 H 2.768108 5.069353 4.629953 4.271047 3.728006 14 H 2.781376 4.629953 3.712885 3.728006 2.482791 15 H 1.074395 4.271047 3.728006 5.069353 4.629953 16 H 1.075379 3.728006 2.482791 4.629953 3.712885 11 12 13 14 15 11 H 0.000000 12 H 2.138719 0.000000 13 H 2.470122 3.455664 0.000000 14 H 3.064871 3.911230 1.814914 0.000000 15 H 3.455664 2.470122 2.730658 3.291253 0.000000 16 H 3.911230 3.064871 3.291253 2.760664 1.814914 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 1.212100 1.191672 -0.201493 2 6 0 1.212100 -1.191672 -0.201493 3 6 0 0.000000 -1.229306 0.462223 4 6 0 0.000000 1.229306 0.462223 5 6 0 -1.212100 -1.191672 -0.201493 6 6 0 -1.212100 1.191672 -0.201493 7 1 0 2.135524 1.365329 0.319523 8 1 0 1.241395 1.380332 -1.259788 9 1 0 2.135524 -1.365329 0.319523 10 1 0 1.241395 -1.380332 -1.259788 11 1 0 0.000000 -1.069359 1.525112 12 1 0 0.000000 1.069359 1.525112 13 1 0 -2.135524 -1.365329 0.319523 14 1 0 -1.241395 -1.380332 -1.259788 15 1 0 -2.135524 1.365329 0.319523 16 1 0 -1.241395 1.380332 -1.259788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453841 3.5969643 2.3283838 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 131072 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 226.4979077855 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) (B2) (A2) (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=4687656. SCF Done: E(RHF) = -231.572122127 A.U. after 11 cycles Convg = 0.1488D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012266197 -0.002778672 0.007398335 2 6 0.012266197 -0.002778672 -0.007398335 3 6 -0.008904603 0.017165751 0.037839062 4 6 -0.008904602 0.017165750 -0.037839063 5 6 -0.004792878 -0.011627937 -0.007398334 6 6 -0.004792878 -0.011627937 0.007398335 7 1 0.001780957 -0.000557056 0.005838441 8 1 0.000653187 -0.000061380 0.002780992 9 1 0.001780957 -0.000557056 -0.005838441 10 1 0.000653187 -0.000061380 -0.002780992 11 1 -0.000106541 0.000205384 0.008924642 12 1 -0.000106541 0.000205383 -0.008924642 13 1 -0.000570309 -0.001776757 -0.005838441 14 1 -0.000326010 -0.000569331 -0.002780992 15 1 -0.000570309 -0.001776757 0.005838441 16 1 -0.000326010 -0.000569331 0.002780992 ------------------------------------------------------------------- Cartesian Forces: Max 0.037839063 RMS 0.010005732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016163852 RMS 0.006540632 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 --- 0.00639 0.01538 0.01770 0.02001 0.02345 Eigenvalues --- 0.03640 0.04656 0.05509 0.05673 0.05817 Eigenvalues --- 0.05907 0.06101 0.06659 0.07321 0.07563 Eigenvalues --- 0.07714 0.07732 0.07809 0.07904 0.08449 Eigenvalues --- 0.08886 0.09569 0.13149 0.15539 0.15554 Eigenvalues --- 0.16562 0.17821 0.33197 0.36027 0.36028 Eigenvalues --- 0.36030 0.36030 0.36056 0.36058 0.36058 Eigenvalues --- 0.36063 0.36369 0.39280 0.40202 0.41339 Eigenvalues --- 0.42936 0.520081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D9 D42 D6 D39 D41 1 0.22255 0.22255 0.22003 0.22003 0.22003 D8 D5 D38 D3 D36 1 0.22003 0.21751 0.21751 0.20731 0.20731 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.57357 0.57357 0.00000 0.05509 2 R2 -0.06587 -0.06587 -0.01426 0.01538 3 R3 -0.00416 -0.00416 0.00000 0.01770 4 R4 -0.00346 -0.00346 0.00000 0.02001 5 R5 -0.06587 -0.06587 -0.00424 0.02345 6 R6 -0.00416 -0.00416 0.00000 0.03640 7 R7 -0.00346 -0.00346 0.00000 0.04656 8 R8 0.06587 0.06587 0.00000 0.00639 9 R9 0.00000 0.00000 0.00000 0.05673 10 R10 0.06587 0.06587 0.00000 0.05817 11 R11 0.00000 0.00000 -0.00746 0.05907 12 R12 0.00416 0.00416 0.00000 0.06101 13 R13 0.00346 0.00346 0.00000 0.06659 14 R14 0.00416 0.00416 0.00231 0.07321 15 R15 0.00346 0.00346 0.00000 0.07563 16 R16 -0.57357 -0.57357 0.00000 0.07714 17 A1 -0.10913 -0.10913 0.00000 0.07732 18 A2 -0.04112 -0.04112 -0.00156 0.07809 19 A3 -0.01033 -0.01033 0.00000 0.07904 20 A4 0.02911 0.02911 0.00000 0.08449 21 A5 0.01935 0.01935 0.00092 0.08886 22 A6 0.01823 0.01823 0.00000 0.09569 23 A7 -0.10913 -0.10913 0.00000 0.13149 24 A8 -0.04112 -0.04112 0.00000 0.15539 25 A9 -0.01033 -0.01033 0.00000 0.15554 26 A10 0.02911 0.02911 -0.01013 0.16562 27 A11 0.01935 0.01935 0.00000 0.17821 28 A12 0.01823 0.01823 0.00617 0.33197 29 A13 0.00000 0.00000 -0.00089 0.36027 30 A14 0.01276 0.01276 0.00000 0.36028 31 A15 -0.01276 -0.01276 0.00000 0.36030 32 A16 0.00000 0.00000 0.00000 0.36030 33 A17 0.01276 0.01276 0.00000 0.36056 34 A18 -0.01276 -0.01276 0.00000 0.36058 35 A19 -0.02911 -0.02911 0.00000 0.36058 36 A20 -0.01935 -0.01935 -0.00125 0.36063 37 A21 -0.01823 -0.01823 0.00000 0.36369 38 A22 -0.02911 -0.02911 0.00000 0.39280 39 A23 -0.01935 -0.01935 0.00034 0.40202 40 A24 -0.01823 -0.01823 0.00000 0.41339 41 A25 0.10913 0.10913 0.00000 0.42936 42 A26 0.04112 0.04112 -0.02264 0.52008 43 A27 0.01033 0.01033 0.000001000.00000 44 A28 0.10913 0.10913 0.000001000.00000 45 A29 0.04112 0.04112 0.000001000.00000 46 A30 0.01033 0.01033 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 -0.00136 -0.00136 0.000001000.00000 49 D3 -0.00583 -0.00583 0.000001000.00000 50 D4 0.00136 0.00136 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.00447 -0.00447 0.000001000.00000 53 D7 0.00583 0.00583 0.000001000.00000 54 D8 0.00447 0.00447 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.05978 0.05978 0.000001000.00000 57 D11 0.05816 0.05816 0.000001000.00000 58 D12 0.17158 0.17158 0.000001000.00000 59 D13 0.16996 0.16996 0.000001000.00000 60 D14 -0.01299 -0.01299 0.000001000.00000 61 D15 -0.01461 -0.01461 0.000001000.00000 62 D16 -0.05978 -0.05978 0.000001000.00000 63 D17 -0.05816 -0.05816 0.000001000.00000 64 D18 -0.17158 -0.17158 0.000001000.00000 65 D19 -0.16996 -0.16996 0.000001000.00000 66 D20 0.01299 0.01299 0.000001000.00000 67 D21 0.01461 0.01461 0.000001000.00000 68 D22 -0.17158 -0.17158 0.000001000.00000 69 D23 0.01299 0.01299 0.000001000.00000 70 D24 -0.16996 -0.16996 0.000001000.00000 71 D25 0.01461 0.01461 0.000001000.00000 72 D26 0.17158 0.17158 0.000001000.00000 73 D27 -0.01299 -0.01299 0.000001000.00000 74 D28 0.16996 0.16996 0.000001000.00000 75 D29 -0.01461 -0.01461 0.000001000.00000 76 D30 -0.05978 -0.05978 0.000001000.00000 77 D31 -0.05816 -0.05816 0.000001000.00000 78 D32 0.05978 0.05978 0.000001000.00000 79 D33 0.05816 0.05816 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00136 0.00136 0.000001000.00000 82 D36 0.00583 0.00583 0.000001000.00000 83 D37 -0.00136 -0.00136 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.00447 0.00447 0.000001000.00000 86 D40 -0.00583 -0.00583 0.000001000.00000 87 D41 -0.00447 -0.00447 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=5.508609303D-02 Lambda=-1.08410999D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.805 Iteration 1 RMS(Cart)= 0.06403491 RMS(Int)= 0.00241055 Iteration 2 RMS(Cart)= 0.00331933 RMS(Int)= 0.00061262 Iteration 3 RMS(Cart)= 0.00001251 RMS(Int)= 0.00061255 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061255 ClnCor: largest displacement from symmetrization is 7.46D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50387 0.00736 0.00000 -0.16620 -0.16620 4.33767 R2 2.61242 -0.01413 0.00000 -0.00684 -0.00681 2.60561 R3 2.03031 -0.00144 0.00000 -0.00198 -0.00198 2.02833 R4 2.03217 -0.00085 0.00000 -0.00132 -0.00132 2.03085 R5 2.61242 -0.01413 0.00000 -0.00684 -0.00681 2.60561 R6 2.03031 -0.00144 0.00000 -0.00198 -0.00198 2.02833 R7 2.03217 -0.00085 0.00000 -0.00132 -0.00132 2.03085 R8 2.61242 -0.01413 0.00000 -0.00667 -0.00681 2.60561 R9 2.03118 -0.00156 0.00000 0.00187 0.00187 2.03305 R10 2.61242 -0.01413 0.00000 -0.00667 -0.00681 2.60561 R11 2.03118 -0.00156 0.00000 0.00187 0.00187 2.03305 R12 2.03031 -0.00144 0.00000 -0.00197 -0.00198 2.02833 R13 2.03217 -0.00085 0.00000 -0.00131 -0.00132 2.03085 R14 2.03031 -0.00144 0.00000 -0.00197 -0.00198 2.02833 R15 2.03217 -0.00085 0.00000 -0.00131 -0.00132 2.03085 R16 4.50387 0.00736 0.00000 -0.16769 -0.16620 4.33767 A1 1.59802 0.00874 0.00000 0.06302 0.06414 1.66217 A2 1.73314 0.00125 0.00000 -0.01898 -0.01985 1.71329 A3 1.74714 -0.01204 0.00000 -0.05906 -0.05943 1.68771 A4 2.11339 -0.00124 0.00000 -0.00065 -0.00072 2.11267 A5 2.08471 -0.00041 0.00000 -0.00164 -0.00065 2.08406 A6 2.01027 0.00226 0.00000 0.00724 0.00619 2.01646 A7 1.59802 0.00874 0.00000 0.06302 0.06414 1.66217 A8 1.73314 0.00125 0.00000 -0.01898 -0.01985 1.71329 A9 1.74714 -0.01204 0.00000 -0.05906 -0.05943 1.68771 A10 2.11339 -0.00124 0.00000 -0.00065 -0.00072 2.11267 A11 2.08471 -0.00041 0.00000 -0.00164 -0.00065 2.08406 A12 2.01027 0.00226 0.00000 0.00724 0.00619 2.01646 A13 2.13828 0.00326 0.00000 -0.02424 -0.02491 2.11337 A14 2.06089 -0.00242 0.00000 0.00419 0.00313 2.06403 A15 2.06089 -0.00242 0.00000 0.00415 0.00313 2.06403 A16 2.13828 0.00326 0.00000 -0.02424 -0.02491 2.11337 A17 2.06089 -0.00242 0.00000 0.00419 0.00313 2.06403 A18 2.06089 -0.00242 0.00000 0.00415 0.00313 2.06403 A19 2.11339 -0.00124 0.00000 -0.00072 -0.00072 2.11267 A20 2.08471 -0.00041 0.00000 -0.00169 -0.00065 2.08406 A21 2.01027 0.00226 0.00000 0.00719 0.00619 2.01646 A22 2.11339 -0.00124 0.00000 -0.00072 -0.00072 2.11267 A23 2.08471 -0.00041 0.00000 -0.00169 -0.00065 2.08406 A24 2.01027 0.00226 0.00000 0.00719 0.00619 2.01646 A25 1.59802 0.00874 0.00000 0.06330 0.06414 1.66217 A26 1.73314 0.00125 0.00000 -0.01887 -0.01985 1.71329 A27 1.74714 -0.01204 0.00000 -0.05903 -0.05943 1.68771 A28 1.59802 0.00874 0.00000 0.06330 0.06414 1.66217 A29 1.73314 0.00125 0.00000 -0.01887 -0.01985 1.71329 A30 1.74714 -0.01204 0.00000 -0.05903 -0.05943 1.68771 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.12692 -0.00074 0.00000 -0.01002 -0.00999 -2.13690 D3 2.09945 -0.00011 0.00000 0.00432 0.00331 2.10276 D4 2.12692 0.00074 0.00000 0.01002 0.00999 2.13690 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.05682 0.00063 0.00000 0.01434 0.01330 -2.04352 D7 -2.09945 0.00011 0.00000 -0.00432 -0.00331 -2.10276 D8 2.05682 -0.00063 0.00000 -0.01434 -0.01330 2.04352 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.52112 0.01616 0.00000 0.11404 0.11328 -1.40784 D11 1.38650 0.00793 0.00000 0.03556 0.03548 1.42198 D12 2.98457 0.00944 0.00000 0.09731 0.09652 3.08108 D13 -0.39099 0.00121 0.00000 0.01882 0.01872 -0.37228 D14 0.26832 0.00726 0.00000 0.08220 0.08183 0.35015 D15 -3.10724 -0.00097 0.00000 0.00371 0.00403 -3.10321 D16 1.52112 -0.01616 0.00000 -0.11404 -0.11328 1.40784 D17 -1.38650 -0.00793 0.00000 -0.03556 -0.03548 -1.42198 D18 -2.98457 -0.00944 0.00000 -0.09731 -0.09652 -3.08108 D19 0.39099 -0.00121 0.00000 -0.01882 -0.01872 0.37228 D20 -0.26832 -0.00726 0.00000 -0.08220 -0.08183 -0.35015 D21 3.10724 0.00097 0.00000 -0.00371 -0.00403 3.10321 D22 2.98457 0.00944 0.00000 0.09686 0.09652 3.08108 D23 0.26832 0.00726 0.00000 0.08223 0.08183 0.35015 D24 -0.39099 0.00121 0.00000 0.01838 0.01872 -0.37228 D25 -3.10724 -0.00097 0.00000 0.00375 0.00403 -3.10321 D26 -2.98457 -0.00944 0.00000 -0.09686 -0.09652 -3.08108 D27 -0.26832 -0.00726 0.00000 -0.08223 -0.08183 -0.35015 D28 0.39099 -0.00121 0.00000 -0.01838 -0.01872 0.37228 D29 3.10724 0.00097 0.00000 -0.00375 -0.00403 3.10321 D30 -1.52112 0.01616 0.00000 0.11389 0.11328 -1.40784 D31 1.38650 0.00793 0.00000 0.03541 0.03548 1.42198 D32 1.52112 -0.01616 0.00000 -0.11389 -0.11328 1.40784 D33 -1.38650 -0.00793 0.00000 -0.03541 -0.03548 -1.42198 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.12692 -0.00074 0.00000 -0.01001 -0.00999 -2.13690 D36 2.09945 -0.00011 0.00000 0.00434 0.00331 2.10276 D37 2.12692 0.00074 0.00000 0.01001 0.00999 2.13690 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.05682 0.00063 0.00000 0.01435 0.01330 -2.04352 D40 -2.09945 0.00011 0.00000 -0.00434 -0.00331 -2.10276 D41 2.05682 -0.00063 0.00000 -0.01435 -0.01330 2.04352 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.016164 0.000450 NO RMS Force 0.006541 0.000300 NO Maximum Displacement 0.209215 0.001800 NO RMS Displacement 0.064200 0.001200 NO Predicted change in Energy=-1.508461D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049870 -0.047360 -0.371322 2 6 0 0.049870 -0.047359 1.924074 3 6 0 1.422406 -0.085960 2.049882 4 6 0 1.422406 -0.085961 -0.497131 5 6 0 2.181331 1.058320 1.924074 6 6 0 2.181331 1.058320 -0.371322 7 1 0 -0.544970 -0.927702 -0.523749 8 1 0 -0.465443 0.887348 -0.496681 9 1 0 -0.544970 -0.927702 2.076501 10 1 0 -0.465443 0.887348 2.049433 11 1 0 1.915932 -1.037350 1.956447 12 1 0 1.915932 -1.037350 -0.403695 13 1 0 3.243596 1.037588 2.076501 14 1 0 1.713990 2.017912 2.049433 15 1 0 3.243596 1.037588 -0.523749 16 1 0 1.713990 2.017912 -0.496681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.295396 0.000000 3 C 2.783447 1.378830 0.000000 4 C 1.378830 2.783447 2.547013 0.000000 5 C 3.321821 2.401177 1.378830 2.783447 0.000000 6 C 2.401177 3.321821 2.783447 1.378830 2.295396 7 H 1.073346 2.668459 3.347040 2.140048 4.167594 8 H 1.074682 2.645616 3.316065 2.123983 3.590919 9 H 2.668459 1.073346 2.140048 3.347040 3.376423 10 H 2.645616 1.074682 2.123983 3.316065 2.655251 11 H 3.143370 2.112656 1.075844 2.677452 2.112656 12 H 2.112656 3.143370 2.677452 1.075844 3.143370 13 H 4.167594 3.376423 2.140048 3.347040 1.073346 14 H 3.590919 2.655251 2.123983 3.316065 1.074682 15 H 3.376423 4.167594 3.347040 2.140048 2.668459 16 H 2.655251 3.590919 3.316065 2.123983 2.645616 6 7 8 9 10 6 C 0.000000 7 H 3.376423 0.000000 8 H 2.655251 1.816993 0.000000 9 H 4.167594 2.600250 3.149920 0.000000 10 H 3.590919 3.149920 2.546114 1.816993 0.000000 11 H 3.143370 3.495630 3.923423 2.466267 3.063340 12 H 2.112656 2.466267 3.063340 3.495630 3.923423 13 H 2.668459 4.997689 4.516725 4.267974 3.712179 14 H 2.645616 4.516725 3.537061 3.712179 2.455219 15 H 1.073346 4.267974 3.712179 4.997689 4.516725 16 H 1.074682 3.712179 2.455219 4.516725 3.537061 11 12 13 14 15 11 H 0.000000 12 H 2.360142 0.000000 13 H 2.466267 3.495630 0.000000 14 H 3.063340 3.923423 1.816993 0.000000 15 H 3.495630 2.466267 2.600250 3.149920 0.000000 16 H 3.923423 3.063340 3.149920 2.546114 1.816993 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 1.200589 1.147698 -0.200732 2 6 0 1.200589 -1.147698 -0.200732 3 6 0 0.000000 -1.273506 0.465550 4 6 0 0.000000 1.273506 0.465550 5 6 0 -1.200589 -1.147698 -0.200732 6 6 0 -1.200589 1.147698 -0.200732 7 1 0 2.133987 1.300125 0.306816 8 1 0 1.227610 1.273057 -1.267735 9 1 0 2.133987 -1.300125 0.306816 10 1 0 1.227610 -1.273057 -1.267735 11 1 0 0.000000 -1.180071 1.537328 12 1 0 0.000000 1.180071 1.537328 13 1 0 -2.133987 -1.300125 0.306816 14 1 0 -1.227610 -1.273057 -1.267735 15 1 0 -2.133987 1.300125 0.306816 16 1 0 -1.227610 1.273057 -1.267735 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4973725 3.6874138 2.3847006 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 131072 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 228.0677246873 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) (A2) (B1) (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=4687656. SCF Done: E(RHF) = -231.586936810 A.U. after 10 cycles Convg = 0.9880D-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 0.005949134 -0.005261337 0.008103756 2 6 0.005949134 -0.005261337 -0.008103756 3 6 -0.007521091 0.014498700 0.023244900 4 6 -0.007521090 0.014498700 -0.023244900 5 6 0.000874875 -0.007893571 -0.008103756 6 6 0.000874875 -0.007893570 0.008103756 7 1 0.001001347 -0.000395603 0.002225363 8 1 0.000175741 -0.000273860 0.000953933 9 1 0.001001347 -0.000395603 -0.002225363 10 1 0.000175741 -0.000273860 -0.000953933 11 1 -0.000349374 0.000673503 0.007232668 12 1 -0.000349374 0.000673502 -0.007232668 13 1 -0.000253298 -0.001046440 -0.002225363 14 1 0.000122666 -0.000301392 -0.000953933 15 1 -0.000253298 -0.001046440 0.002225363 16 1 0.000122666 -0.000301392 0.000953933 ------------------------------------------------------------------- Cartesian Forces: Max 0.023244900 RMS 0.006866997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011530439 RMS 0.004285082 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 --- 0.00626 0.01387 0.01678 0.02043 0.02456 Eigenvalues --- 0.03875 0.04445 0.04914 0.05696 0.05877 Eigenvalues --- 0.06175 0.06251 0.06978 0.07136 0.07317 Eigenvalues --- 0.07795 0.07815 0.07868 0.07897 0.08776 Eigenvalues --- 0.09101 0.09248 0.13964 0.15200 0.15222 Eigenvalues --- 0.16617 0.18115 0.33144 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36066 0.36369 0.39253 0.40341 0.41272 Eigenvalues --- 0.43534 0.519751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D42 D9 D41 D8 D39 1 0.22121 0.22121 0.21884 0.21884 0.21884 D6 D38 D5 D36 D3 1 0.21884 0.21646 0.21646 0.20849 0.20849 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8787 Tangent TS vect // Eig F Eigenval 1 R1 0.57412 0.41594 0.00000 0.04445 2 R2 -0.06577 -0.00014 -0.01982 0.01387 3 R3 -0.00417 0.00000 0.00000 0.01678 4 R4 -0.00346 0.00000 0.00000 0.02043 5 R5 -0.06577 -0.00014 -0.00714 0.02456 6 R6 -0.00417 0.00000 0.00000 0.03875 7 R7 -0.00346 0.00000 0.00000 0.00626 8 R8 0.06577 0.00014 0.00000 0.04914 9 R9 0.00000 0.00000 0.00000 0.05696 10 R10 0.06577 0.00014 0.00000 0.05877 11 R11 0.00000 0.00000 -0.00934 0.06175 12 R12 0.00417 0.00000 0.00000 0.06251 13 R13 0.00346 0.00000 0.00000 0.06978 14 R14 0.00417 0.00000 0.00390 0.07136 15 R15 0.00346 0.00000 0.00000 0.07317 16 R16 -0.57412 -0.41594 0.00000 0.07795 17 A1 -0.10832 -0.08014 0.00000 0.07815 18 A2 -0.04134 -0.11869 0.00000 0.07868 19 A3 -0.01085 0.04656 0.00011 0.07897 20 A4 0.03088 -0.02166 0.00000 0.08776 21 A5 0.01749 0.04780 0.00000 0.09101 22 A6 0.01619 0.03549 0.00115 0.09248 23 A7 -0.10832 -0.08014 0.00000 0.13964 24 A8 -0.04134 -0.11869 0.00000 0.15200 25 A9 -0.01085 0.04656 0.00000 0.15222 26 A10 0.03088 -0.02166 -0.01249 0.16617 27 A11 0.01749 0.04780 0.00000 0.18115 28 A12 0.01619 0.03549 0.01174 0.33144 29 A13 0.00000 0.00000 -0.00085 0.36028 30 A14 0.01246 -0.01341 0.00000 0.36030 31 A15 -0.01246 0.01341 0.00000 0.36030 32 A16 0.00000 0.00000 0.00000 0.36030 33 A17 0.01246 -0.01341 0.00000 0.36058 34 A18 -0.01246 0.01341 0.00000 0.36058 35 A19 -0.03088 0.02166 0.00000 0.36058 36 A20 -0.01749 -0.04780 -0.00104 0.36066 37 A21 -0.01619 -0.03549 0.00000 0.36369 38 A22 -0.03088 0.02166 0.00000 0.39253 39 A23 -0.01749 -0.04780 -0.00564 0.40341 40 A24 -0.01619 -0.03549 0.00000 0.41272 41 A25 0.10832 0.08014 0.00000 0.43534 42 A26 0.04134 0.11869 -0.02722 0.51975 43 A27 0.01085 -0.04656 0.000001000.00000 44 A28 0.10832 0.08014 0.000001000.00000 45 A29 0.04134 0.11869 0.000001000.00000 46 A30 0.01085 -0.04656 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.00118 0.06430 0.000001000.00000 49 D3 -0.00463 0.04178 0.000001000.00000 50 D4 -0.00118 -0.06430 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.00580 -0.02252 0.000001000.00000 53 D7 0.00463 -0.04178 0.000001000.00000 54 D8 0.00580 0.02252 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.06037 0.04466 0.000001000.00000 57 D11 0.05821 0.04699 0.000001000.00000 58 D12 0.17155 0.24202 0.000001000.00000 59 D13 0.16939 0.24434 0.000001000.00000 60 D14 -0.01280 0.06111 0.000001000.00000 61 D15 -0.01496 0.06344 0.000001000.00000 62 D16 -0.06037 -0.04466 0.000001000.00000 63 D17 -0.05821 -0.04699 0.000001000.00000 64 D18 -0.17155 -0.24202 0.000001000.00000 65 D19 -0.16939 -0.24434 0.000001000.00000 66 D20 0.01280 -0.06111 0.000001000.00000 67 D21 0.01496 -0.06344 0.000001000.00000 68 D22 -0.17155 -0.24202 0.000001000.00000 69 D23 0.01280 -0.06111 0.000001000.00000 70 D24 -0.16939 -0.24434 0.000001000.00000 71 D25 0.01496 -0.06344 0.000001000.00000 72 D26 0.17155 0.24202 0.000001000.00000 73 D27 -0.01280 0.06111 0.000001000.00000 74 D28 0.16939 0.24434 0.000001000.00000 75 D29 -0.01496 0.06344 0.000001000.00000 76 D30 -0.06037 -0.04466 0.000001000.00000 77 D31 -0.05821 -0.04699 0.000001000.00000 78 D32 0.06037 0.04466 0.000001000.00000 79 D33 0.05821 0.04699 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00118 -0.06430 0.000001000.00000 82 D36 0.00463 -0.04178 0.000001000.00000 83 D37 0.00118 0.06430 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.00580 0.02252 0.000001000.00000 86 D40 -0.00463 0.04178 0.000001000.00000 87 D41 -0.00580 -0.02252 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.445113186D-02 Lambda=-1.76527667D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.06227697 RMS(Int)= 0.00216333 Iteration 2 RMS(Cart)= 0.00324365 RMS(Int)= 0.00042373 Iteration 3 RMS(Cart)= 0.00001013 RMS(Int)= 0.00042368 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042368 ClnCor: largest displacement from symmetrization is 3.33D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33767 0.00396 0.00000 -0.17263 -0.17263 4.16504 R2 2.60561 -0.00587 0.00000 0.00297 0.00297 2.60858 R3 2.02833 -0.00055 0.00000 -0.00064 -0.00064 2.02769 R4 2.03085 -0.00043 0.00000 -0.00085 -0.00085 2.03001 R5 2.60561 -0.00587 0.00000 0.00297 0.00297 2.60858 R6 2.02833 -0.00055 0.00000 -0.00064 -0.00064 2.02769 R7 2.03085 -0.00043 0.00000 -0.00085 -0.00085 2.03001 R8 2.60561 -0.00587 0.00000 0.00297 0.00297 2.60858 R9 2.03305 -0.00138 0.00000 0.00212 0.00212 2.03517 R10 2.60561 -0.00587 0.00000 0.00297 0.00297 2.60858 R11 2.03305 -0.00138 0.00000 0.00212 0.00212 2.03517 R12 2.02833 -0.00055 0.00000 -0.00064 -0.00064 2.02769 R13 2.03085 -0.00043 0.00000 -0.00085 -0.00085 2.03001 R14 2.02833 -0.00055 0.00000 -0.00064 -0.00064 2.02769 R15 2.03085 -0.00043 0.00000 -0.00085 -0.00085 2.03001 R16 4.33767 0.00396 0.00000 -0.17263 -0.17263 4.16504 A1 1.66217 0.00589 0.00000 0.06343 0.06313 1.72529 A2 1.71329 0.00214 0.00000 -0.00030 -0.00051 1.71278 A3 1.68771 -0.00816 0.00000 -0.05660 -0.05651 1.63120 A4 2.11267 -0.00098 0.00000 -0.00141 -0.00203 2.11064 A5 2.08406 -0.00011 0.00000 -0.00306 -0.00202 2.08204 A6 2.01646 0.00100 0.00000 0.00059 0.00014 2.01660 A7 1.66217 0.00589 0.00000 0.06343 0.06313 1.72529 A8 1.71329 0.00214 0.00000 -0.00030 -0.00051 1.71278 A9 1.68771 -0.00816 0.00000 -0.05660 -0.05651 1.63120 A10 2.11267 -0.00098 0.00000 -0.00141 -0.00203 2.11064 A11 2.08406 -0.00011 0.00000 -0.00306 -0.00202 2.08204 A12 2.01646 0.00100 0.00000 0.00059 0.00014 2.01660 A13 2.11337 0.00451 0.00000 -0.00989 -0.01053 2.10284 A14 2.06403 -0.00290 0.00000 -0.00337 -0.00393 2.06010 A15 2.06403 -0.00290 0.00000 -0.00337 -0.00393 2.06010 A16 2.11337 0.00451 0.00000 -0.00989 -0.01053 2.10284 A17 2.06403 -0.00290 0.00000 -0.00337 -0.00393 2.06010 A18 2.06403 -0.00290 0.00000 -0.00337 -0.00393 2.06010 A19 2.11267 -0.00098 0.00000 -0.00141 -0.00203 2.11064 A20 2.08406 -0.00011 0.00000 -0.00306 -0.00202 2.08204 A21 2.01646 0.00100 0.00000 0.00059 0.00014 2.01660 A22 2.11267 -0.00098 0.00000 -0.00141 -0.00203 2.11064 A23 2.08406 -0.00011 0.00000 -0.00306 -0.00202 2.08204 A24 2.01646 0.00100 0.00000 0.00059 0.00014 2.01660 A25 1.66217 0.00589 0.00000 0.06343 0.06313 1.72529 A26 1.71329 0.00214 0.00000 -0.00030 -0.00051 1.71278 A27 1.68771 -0.00816 0.00000 -0.05660 -0.05651 1.63120 A28 1.66217 0.00589 0.00000 0.06343 0.06313 1.72529 A29 1.71329 0.00214 0.00000 -0.00030 -0.00051 1.71278 A30 1.68771 -0.00816 0.00000 -0.05660 -0.05651 1.63120 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.13690 -0.00076 0.00000 -0.01297 -0.01356 -2.15047 D3 2.10276 -0.00042 0.00000 -0.00099 -0.00202 2.10074 D4 2.13690 0.00076 0.00000 0.01297 0.01356 2.15047 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.04352 0.00033 0.00000 0.01198 0.01154 -2.03198 D7 -2.10276 0.00042 0.00000 0.00099 0.00202 -2.10074 D8 2.04352 -0.00033 0.00000 -0.01198 -0.01154 2.03198 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.40784 0.01153 0.00000 0.11288 0.11293 -1.29491 D11 1.42198 0.00633 0.00000 0.05198 0.05203 1.47402 D12 3.08108 0.00545 0.00000 0.07309 0.07309 -3.12901 D13 -0.37228 0.00025 0.00000 0.01218 0.01219 -0.36009 D14 0.35015 0.00548 0.00000 0.08380 0.08382 0.43397 D15 -3.10321 0.00028 0.00000 0.02290 0.02292 -3.08029 D16 1.40784 -0.01153 0.00000 -0.11288 -0.11293 1.29491 D17 -1.42198 -0.00633 0.00000 -0.05198 -0.05203 -1.47402 D18 -3.08108 -0.00545 0.00000 -0.07309 -0.07309 3.12901 D19 0.37228 -0.00025 0.00000 -0.01218 -0.01219 0.36009 D20 -0.35015 -0.00548 0.00000 -0.08380 -0.08382 -0.43397 D21 3.10321 -0.00028 0.00000 -0.02290 -0.02292 3.08029 D22 3.08108 0.00545 0.00000 0.07308 0.07309 -3.12901 D23 0.35015 0.00548 0.00000 0.08380 0.08382 0.43397 D24 -0.37228 0.00025 0.00000 0.01218 0.01219 -0.36009 D25 -3.10321 0.00028 0.00000 0.02290 0.02292 -3.08029 D26 -3.08108 -0.00545 0.00000 -0.07308 -0.07309 3.12901 D27 -0.35015 -0.00548 0.00000 -0.08380 -0.08382 -0.43397 D28 0.37228 -0.00025 0.00000 -0.01218 -0.01219 0.36009 D29 3.10321 -0.00028 0.00000 -0.02290 -0.02292 3.08029 D30 -1.40784 0.01153 0.00000 0.11288 0.11293 -1.29491 D31 1.42198 0.00633 0.00000 0.05198 0.05203 1.47402 D32 1.40784 -0.01153 0.00000 -0.11288 -0.11293 1.29491 D33 -1.42198 -0.00633 0.00000 -0.05198 -0.05203 -1.47402 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.13690 -0.00076 0.00000 -0.01297 -0.01356 -2.15047 D36 2.10276 -0.00042 0.00000 -0.00099 -0.00202 2.10074 D37 2.13690 0.00076 0.00000 0.01297 0.01356 2.15047 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.04352 0.00033 0.00000 0.01198 0.01154 -2.03198 D40 -2.10276 0.00042 0.00000 0.00099 0.00202 -2.10074 D41 2.04352 -0.00033 0.00000 -0.01198 -0.01154 2.03198 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.011530 0.000450 NO RMS Force 0.004285 0.000300 NO Maximum Displacement 0.229614 0.001800 NO RMS Displacement 0.062204 0.001200 NO Predicted change in Energy=-9.701326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054336 -0.051147 -0.325648 2 6 0 0.054336 -0.051147 1.878399 3 6 0 1.418041 -0.077547 2.090821 4 6 0 1.418041 -0.077547 -0.538070 5 6 0 2.181855 1.052487 1.878399 6 6 0 2.181855 1.052487 -0.325648 7 1 0 -0.544582 -0.928411 -0.477482 8 1 0 -0.469671 0.884369 -0.390501 9 1 0 -0.544582 -0.928411 2.030233 10 1 0 -0.469671 0.884369 1.943252 11 1 0 1.913919 -1.033471 2.077953 12 1 0 1.913919 -1.033471 -0.525202 13 1 0 3.243952 1.036862 2.030233 14 1 0 1.718860 2.019653 1.943252 15 1 0 3.243953 1.036862 -0.477482 16 1 0 1.718860 2.019653 -0.390501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.204046 0.000000 3 C 2.774835 1.380402 0.000000 4 C 1.380402 2.774835 2.628891 0.000000 5 C 3.256096 2.396736 1.380402 2.774835 0.000000 6 C 2.396736 3.256096 2.774835 1.380402 2.204046 7 H 1.073010 2.584273 3.342460 2.139984 4.111884 8 H 1.074234 2.509518 3.262774 2.123797 3.493817 9 H 2.584273 1.073010 2.139984 3.342460 3.373495 10 H 2.509518 1.074234 2.123797 3.262774 2.657641 11 H 3.193792 2.112542 1.076964 2.829004 2.112542 12 H 2.112542 3.193792 2.829004 1.076964 3.193792 13 H 4.111884 3.373495 2.139984 3.342460 1.073010 14 H 3.493817 2.657641 2.123797 3.262774 1.074234 15 H 3.373495 4.111884 3.342460 2.139984 2.584273 16 H 2.657641 3.493817 3.262774 2.123797 2.509518 6 7 8 9 10 6 C 0.000000 7 H 3.373495 0.000000 8 H 2.657641 1.816411 0.000000 9 H 4.111884 2.507715 3.025184 0.000000 10 H 3.493817 3.025184 2.333753 1.816411 0.000000 11 H 3.193792 3.547607 3.931015 2.461208 3.062312 12 H 2.112542 2.461208 3.062312 3.547607 3.931015 13 H 2.584273 4.950144 4.435561 4.267938 3.717771 14 H 2.509518 4.435561 3.394840 3.717771 2.465469 15 H 1.073010 4.267938 3.717771 4.950144 4.435561 16 H 1.074234 3.717771 2.465469 4.435561 3.394840 11 12 13 14 15 11 H 0.000000 12 H 2.603155 0.000000 13 H 2.461208 3.547607 0.000000 14 H 3.062312 3.931015 1.816411 0.000000 15 H 3.547607 2.461208 2.507715 3.025184 0.000000 16 H 3.931015 3.062312 3.025184 2.333753 1.816411 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 1.198368 1.102023 -0.195609 2 6 0 1.198368 -1.102023 -0.195609 3 6 0 0.000000 -1.314445 0.455776 4 6 0 0.000000 1.314445 0.455776 5 6 0 -1.198368 -1.102023 -0.195609 6 6 0 -1.198368 1.102023 -0.195609 7 1 0 2.133969 1.253857 0.307329 8 1 0 1.232734 1.166876 -1.267333 9 1 0 2.133969 -1.253857 0.307329 10 1 0 1.232734 -1.166876 -1.267333 11 1 0 0.000000 -1.301578 1.532663 12 1 0 0.000000 1.301578 1.532663 13 1 0 -2.133969 -1.253857 0.307329 14 1 0 -1.232734 -1.166876 -1.267333 15 1 0 -2.133969 1.253857 0.307329 16 1 0 -1.232734 1.166876 -1.267333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5195173 3.7882426 2.4248355 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 131072 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 229.3126048582 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) (B2) (B1) (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=4687656. SCF Done: E(RHF) = -231.596262439 A.U. after 10 cycles Convg = 0.9140D-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 0.004462354 -0.004781192 0.006398473 2 6 0.004462354 -0.004781192 -0.006398473 3 6 -0.005835567 0.011249451 0.012246821 4 6 -0.005835567 0.011249451 -0.012246821 5 6 0.001338633 -0.006401598 -0.006398473 6 6 0.001338633 -0.006401598 0.006398473 7 1 0.000654742 -0.000201542 -0.000454019 8 1 -0.000049433 -0.000354348 -0.001461567 9 1 0.000654742 -0.000201542 0.000454019 10 1 -0.000049433 -0.000354348 0.001461567 11 1 -0.000676555 0.001304221 0.005815615 12 1 -0.000676555 0.001304221 -0.005815615 13 1 -0.000212324 -0.000651325 0.000454019 14 1 0.000318150 -0.000163667 0.001461567 15 1 -0.000212324 -0.000651325 -0.000454019 16 1 0.000318150 -0.000163667 -0.001461567 ------------------------------------------------------------------- Cartesian Forces: Max 0.012246821 RMS 0.004654181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007138221 RMS 0.002768966 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 --- 0.00617 0.01574 0.01697 0.02079 0.02585 Eigenvalues --- 0.04048 0.04333 0.05148 0.05598 0.05956 Eigenvalues --- 0.06312 0.06517 0.06920 0.06937 0.06941 Eigenvalues --- 0.07962 0.08006 0.08042 0.08084 0.08705 Eigenvalues --- 0.09156 0.09577 0.14826 0.14909 0.14912 Eigenvalues --- 0.16596 0.18544 0.32984 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36066 0.36369 0.39230 0.40289 0.41278 Eigenvalues --- 0.43402 0.519131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D42 D9 D6 D39 D41 1 0.21995 0.21995 0.21739 0.21739 0.21739 D8 D5 D38 D36 D3 1 0.21739 0.21483 0.21483 0.20938 0.20938 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8266 Tangent TS vect // Eig F Eigenval 1 R1 0.57567 0.37403 0.00000 0.04333 2 R2 -0.06548 -0.00005 0.00000 0.01574 3 R3 -0.00417 0.00000 -0.01154 0.01697 4 R4 -0.00346 0.00000 0.00000 0.02079 5 R5 -0.06548 -0.00005 -0.00577 0.02585 6 R6 -0.00417 0.00000 0.00000 0.04048 7 R7 -0.00346 0.00000 0.00000 0.00617 8 R8 0.06548 0.00005 0.00000 0.05148 9 R9 0.00000 0.00000 0.00000 0.05598 10 R10 0.06548 0.00005 0.00000 0.05956 11 R11 0.00000 0.00000 0.00000 0.06312 12 R12 0.00417 0.00000 -0.00203 0.06517 13 R13 0.00346 0.00000 0.00276 0.06920 14 R14 0.00417 0.00000 0.00000 0.06937 15 R15 0.00346 0.00000 0.00000 0.06941 16 R16 -0.57567 -0.37403 0.00000 0.07962 17 A1 -0.10776 -0.07255 0.00000 0.08006 18 A2 -0.04227 -0.11936 0.00000 0.08042 19 A3 -0.01064 0.05561 0.00058 0.08084 20 A4 0.03475 -0.03897 0.00000 0.08705 21 A5 0.01651 0.05708 0.00000 0.09156 22 A6 0.01514 0.04043 0.00084 0.09577 23 A7 -0.10776 -0.07255 0.00000 0.14826 24 A8 -0.04227 -0.11936 0.00000 0.14909 25 A9 -0.01064 0.05561 0.00000 0.14912 26 A10 0.03475 -0.03897 -0.00772 0.16596 27 A11 0.01651 0.05708 0.00000 0.18544 28 A12 0.01514 0.04043 0.00825 0.32984 29 A13 0.00000 0.00000 -0.00034 0.36028 30 A14 0.01166 -0.01595 0.00000 0.36030 31 A15 -0.01166 0.01595 0.00000 0.36030 32 A16 0.00000 0.00000 0.00000 0.36030 33 A17 0.01166 -0.01595 0.00000 0.36058 34 A18 -0.01166 0.01595 0.00000 0.36058 35 A19 -0.03475 0.03897 0.00000 0.36058 36 A20 -0.01651 -0.05708 -0.00030 0.36066 37 A21 -0.01514 -0.04043 0.00000 0.36369 38 A22 -0.03475 0.03897 0.00000 0.39230 39 A23 -0.01651 -0.05708 -0.00528 0.40289 40 A24 -0.01514 -0.04043 0.00000 0.41278 41 A25 0.10776 0.07255 0.00000 0.43402 42 A26 0.04227 0.11936 -0.01843 0.51913 43 A27 0.01064 -0.05561 0.000001000.00000 44 A28 0.10776 0.07255 0.000001000.00000 45 A29 0.04227 0.11936 0.000001000.00000 46 A30 0.01064 -0.05561 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.00480 0.09403 0.000001000.00000 49 D3 -0.00276 0.05880 0.000001000.00000 50 D4 -0.00480 -0.09403 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.00756 -0.03523 0.000001000.00000 53 D7 0.00276 -0.05880 0.000001000.00000 54 D8 0.00756 0.03523 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.05928 0.03991 0.000001000.00000 57 D11 0.05685 0.04323 0.000001000.00000 58 D12 0.17060 0.24495 0.000001000.00000 59 D13 0.16817 0.24827 0.000001000.00000 60 D14 -0.01301 0.07623 0.000001000.00000 61 D15 -0.01544 0.07955 0.000001000.00000 62 D16 -0.05928 -0.03991 0.000001000.00000 63 D17 -0.05685 -0.04323 0.000001000.00000 64 D18 -0.17060 -0.24495 0.000001000.00000 65 D19 -0.16817 -0.24827 0.000001000.00000 66 D20 0.01301 -0.07623 0.000001000.00000 67 D21 0.01544 -0.07955 0.000001000.00000 68 D22 -0.17060 -0.24495 0.000001000.00000 69 D23 0.01301 -0.07623 0.000001000.00000 70 D24 -0.16817 -0.24827 0.000001000.00000 71 D25 0.01544 -0.07955 0.000001000.00000 72 D26 0.17060 0.24495 0.000001000.00000 73 D27 -0.01301 0.07623 0.000001000.00000 74 D28 0.16817 0.24827 0.000001000.00000 75 D29 -0.01544 0.07955 0.000001000.00000 76 D30 -0.05928 -0.03991 0.000001000.00000 77 D31 -0.05685 -0.04323 0.000001000.00000 78 D32 0.05928 0.03991 0.000001000.00000 79 D33 0.05685 0.04323 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.00480 -0.09403 0.000001000.00000 82 D36 0.00276 -0.05880 0.000001000.00000 83 D37 0.00480 0.09403 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.00756 0.03523 0.000001000.00000 86 D40 -0.00276 0.05880 0.000001000.00000 87 D41 -0.00756 -0.03523 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.332850497D-02 Lambda=-7.78770901D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05829606 RMS(Int)= 0.00251445 Iteration 2 RMS(Cart)= 0.00369263 RMS(Int)= 0.00061295 Iteration 3 RMS(Cart)= 0.00001120 RMS(Int)= 0.00061291 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061291 ClnCor: largest displacement from symmetrization is 8.29D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16504 0.00455 0.00000 -0.17044 -0.17044 3.99461 R2 2.60858 -0.00372 0.00000 0.00164 0.00164 2.61022 R3 2.02769 -0.00014 0.00000 -0.00001 -0.00001 2.02769 R4 2.03001 -0.00020 0.00000 -0.00056 -0.00056 2.02945 R5 2.60858 -0.00372 0.00000 0.00164 0.00164 2.61022 R6 2.02769 -0.00014 0.00000 -0.00001 -0.00001 2.02769 R7 2.03001 -0.00020 0.00000 -0.00056 -0.00056 2.02945 R8 2.60858 -0.00372 0.00000 0.00164 0.00164 2.61022 R9 2.03517 -0.00154 0.00000 0.00232 0.00232 2.03748 R10 2.60858 -0.00372 0.00000 0.00164 0.00164 2.61022 R11 2.03517 -0.00154 0.00000 0.00232 0.00232 2.03748 R12 2.02769 -0.00014 0.00000 -0.00001 -0.00001 2.02769 R13 2.03001 -0.00020 0.00000 -0.00056 -0.00056 2.02945 R14 2.02769 -0.00014 0.00000 -0.00001 -0.00001 2.02769 R15 2.03001 -0.00020 0.00000 -0.00056 -0.00056 2.02945 R16 4.16504 0.00455 0.00000 -0.17044 -0.17044 3.99461 A1 1.72529 0.00321 0.00000 0.06614 0.06523 1.79053 A2 1.71278 0.00261 0.00000 0.02239 0.02261 1.73539 A3 1.63120 -0.00389 0.00000 -0.03133 -0.03082 1.60039 A4 2.11064 -0.00103 0.00000 -0.00944 -0.01134 2.09930 A5 2.08204 -0.00019 0.00000 -0.00809 -0.00795 2.07409 A6 2.01660 0.00036 0.00000 -0.00704 -0.00728 2.00932 A7 1.72529 0.00321 0.00000 0.06614 0.06523 1.79053 A8 1.71278 0.00261 0.00000 0.02239 0.02261 1.73539 A9 1.63120 -0.00389 0.00000 -0.03133 -0.03082 1.60039 A10 2.11064 -0.00103 0.00000 -0.00944 -0.01134 2.09930 A11 2.08204 -0.00019 0.00000 -0.00809 -0.00795 2.07409 A12 2.01660 0.00036 0.00000 -0.00704 -0.00728 2.00932 A13 2.10284 0.00356 0.00000 -0.01128 -0.01199 2.09085 A14 2.06010 -0.00215 0.00000 -0.00204 -0.00226 2.05784 A15 2.06010 -0.00215 0.00000 -0.00204 -0.00226 2.05784 A16 2.10284 0.00356 0.00000 -0.01128 -0.01199 2.09085 A17 2.06010 -0.00215 0.00000 -0.00204 -0.00226 2.05784 A18 2.06010 -0.00215 0.00000 -0.00204 -0.00226 2.05784 A19 2.11064 -0.00103 0.00000 -0.00944 -0.01134 2.09930 A20 2.08204 -0.00019 0.00000 -0.00809 -0.00795 2.07409 A21 2.01660 0.00036 0.00000 -0.00704 -0.00728 2.00932 A22 2.11064 -0.00103 0.00000 -0.00944 -0.01134 2.09930 A23 2.08204 -0.00019 0.00000 -0.00809 -0.00795 2.07409 A24 2.01660 0.00036 0.00000 -0.00704 -0.00728 2.00932 A25 1.72529 0.00321 0.00000 0.06614 0.06523 1.79053 A26 1.71278 0.00261 0.00000 0.02239 0.02261 1.73539 A27 1.63120 -0.00389 0.00000 -0.03133 -0.03082 1.60039 A28 1.72529 0.00321 0.00000 0.06614 0.06523 1.79053 A29 1.71278 0.00261 0.00000 0.02239 0.02261 1.73539 A30 1.63120 -0.00389 0.00000 -0.03133 -0.03082 1.60039 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.15047 -0.00053 0.00000 -0.01441 -0.01572 -2.16619 D3 2.10074 -0.00052 0.00000 -0.00439 -0.00516 2.09557 D4 2.15047 0.00053 0.00000 0.01441 0.01572 2.16619 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.03198 0.00001 0.00000 0.01002 0.01056 -2.02142 D7 -2.10074 0.00052 0.00000 0.00439 0.00516 -2.09557 D8 2.03198 -0.00001 0.00000 -0.01002 -0.01056 2.02142 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.29491 0.00714 0.00000 0.11944 0.11959 -1.17532 D11 1.47402 0.00443 0.00000 0.07337 0.07337 1.54739 D12 -3.12901 0.00218 0.00000 0.05158 0.05208 -3.07693 D13 -0.36009 -0.00052 0.00000 0.00551 0.00586 -0.35422 D14 0.43397 0.00443 0.00000 0.11990 0.11974 0.55371 D15 -3.08029 0.00173 0.00000 0.07383 0.07352 -3.00677 D16 1.29491 -0.00714 0.00000 -0.11944 -0.11959 1.17532 D17 -1.47402 -0.00443 0.00000 -0.07337 -0.07337 -1.54739 D18 3.12901 -0.00218 0.00000 -0.05158 -0.05208 3.07693 D19 0.36009 0.00052 0.00000 -0.00551 -0.00586 0.35422 D20 -0.43397 -0.00443 0.00000 -0.11990 -0.11974 -0.55371 D21 3.08029 -0.00173 0.00000 -0.07383 -0.07352 3.00677 D22 -3.12901 0.00218 0.00000 0.05158 0.05208 -3.07693 D23 0.43397 0.00443 0.00000 0.11990 0.11974 0.55371 D24 -0.36009 -0.00052 0.00000 0.00551 0.00586 -0.35422 D25 -3.08029 0.00173 0.00000 0.07383 0.07352 -3.00677 D26 3.12901 -0.00218 0.00000 -0.05158 -0.05208 3.07693 D27 -0.43397 -0.00443 0.00000 -0.11990 -0.11974 -0.55371 D28 0.36009 0.00052 0.00000 -0.00551 -0.00586 0.35422 D29 3.08029 -0.00173 0.00000 -0.07383 -0.07352 3.00677 D30 -1.29491 0.00714 0.00000 0.11944 0.11959 -1.17532 D31 1.47402 0.00443 0.00000 0.07337 0.07337 1.54739 D32 1.29491 -0.00714 0.00000 -0.11944 -0.11959 1.17532 D33 -1.47402 -0.00443 0.00000 -0.07337 -0.07337 -1.54739 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.15047 -0.00053 0.00000 -0.01441 -0.01572 -2.16619 D36 2.10074 -0.00052 0.00000 -0.00439 -0.00516 2.09557 D37 2.15047 0.00053 0.00000 0.01441 0.01572 2.16619 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.03198 0.00001 0.00000 0.01002 0.01056 -2.02142 D40 -2.10074 0.00052 0.00000 0.00439 0.00516 -2.09557 D41 2.03198 -0.00001 0.00000 -0.01002 -0.01056 2.02142 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007138 0.000450 NO RMS Force 0.002769 0.000300 NO Maximum Displacement 0.273331 0.001800 NO RMS Displacement 0.058019 0.001200 NO Predicted change in Energy=-4.873395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060811 -0.056290 -0.280552 2 6 0 0.060811 -0.056290 1.833303 3 6 0 1.408867 -0.059860 2.134372 4 6 0 1.408867 -0.059861 -0.581620 5 6 0 2.182330 1.044232 1.833303 6 6 0 2.182330 1.044232 -0.280552 7 1 0 -0.535155 -0.931081 -0.456360 8 1 0 -0.474556 0.874148 -0.312327 9 1 0 -0.535155 -0.931081 2.009112 10 1 0 -0.474556 0.874148 1.865078 11 1 0 1.903680 -1.013731 2.222594 12 1 0 1.903680 -1.013731 -0.669842 13 1 0 3.240706 1.027618 2.009112 14 1 0 1.730029 2.017760 1.865078 15 1 0 3.240706 1.027618 -0.456360 16 1 0 1.730029 2.017760 -0.312327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.113854 0.000000 3 C 2.765705 1.381271 0.000000 4 C 1.381271 2.765705 2.715992 0.000000 5 C 3.190670 2.389978 1.381271 2.765705 0.000000 6 C 2.389978 3.190670 2.765705 1.381271 2.113854 7 H 1.073007 2.522497 3.354122 2.133995 4.065605 8 H 1.073938 2.399179 3.225831 2.119475 3.419313 9 H 2.522497 1.073007 2.133995 3.354122 3.364149 10 H 2.399179 1.073938 2.119475 3.225831 2.662515 11 H 3.252475 2.112914 1.078189 3.003053 2.112914 12 H 2.112914 3.252475 3.003053 1.078189 3.252475 13 H 4.065605 3.364149 2.133995 3.354122 1.073007 14 H 3.419313 2.662515 2.119475 3.225831 1.073938 15 H 3.364149 4.065605 3.354122 2.133995 2.522497 16 H 2.662515 3.419313 3.225831 2.119475 2.399179 6 7 8 9 10 6 C 0.000000 7 H 3.364149 0.000000 8 H 2.662515 1.811980 0.000000 9 H 4.065605 2.465472 2.941360 0.000000 10 H 3.419313 2.941360 2.177405 1.811980 0.000000 11 H 3.252475 3.623747 3.955492 2.449555 3.057435 12 H 2.112914 2.449555 3.057435 3.623747 3.955492 13 H 2.522497 4.916521 4.383583 4.253660 3.721219 14 H 2.399179 4.383583 3.302898 3.721219 2.483555 15 H 1.073007 4.253660 3.721219 4.916521 4.383583 16 H 1.073938 3.721219 2.483555 4.383583 3.302898 11 12 13 14 15 11 H 0.000000 12 H 2.892436 0.000000 13 H 2.449555 3.623747 0.000000 14 H 3.057435 3.955492 1.811980 0.000000 15 H 3.623747 2.449555 2.465472 2.941360 0.000000 16 H 3.955492 3.057435 2.941360 2.177405 1.811980 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 -1.194989 1.056927 0.187012 2 6 0 -1.194989 -1.056927 0.187012 3 6 0 0.000000 -1.357996 -0.436902 4 6 0 0.000000 1.357996 -0.436902 5 6 0 1.194989 -1.056927 0.187012 6 6 0 1.194989 1.056927 0.187012 7 1 0 -2.126830 1.232736 -0.315090 8 1 0 -1.241777 1.088702 1.259460 9 1 0 -2.126830 -1.232736 -0.315090 10 1 0 -1.241777 -1.088702 1.259460 11 1 0 0.000000 -1.446218 -1.511476 12 1 0 0.000000 1.446218 -1.511476 13 1 0 2.126830 -1.232736 -0.315090 14 1 0 1.241777 -1.088702 1.259460 15 1 0 2.126830 1.232736 -0.315090 16 1 0 1.241777 1.088702 1.259460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5674378 3.8680954 2.4533458 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 131072 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 230.5262697654 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) (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=4687656. SCF Done: E(RHF) = -231.601016184 A.U. after 12 cycles Convg = 0.2598D-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 0.000381429 -0.003919016 0.000494969 2 6 0.000381429 -0.003919016 -0.000494969 3 6 -0.002490217 0.004800488 0.002240284 4 6 -0.002490217 0.004800488 -0.002240284 5 6 0.002984122 -0.002568888 -0.000494969 6 6 0.002984122 -0.002568888 0.000494969 7 1 -0.000195708 -0.000158236 -0.001466673 8 1 -0.000295836 -0.000266708 -0.002671989 9 1 -0.000195708 -0.000158236 0.001466673 10 1 -0.000295836 -0.000266708 0.002671989 11 1 -0.001014275 0.001955258 0.003367626 12 1 -0.001014275 0.001955258 -0.003367626 13 1 0.000242072 0.000068859 0.001466673 14 1 0.000388414 0.000088242 0.002671989 15 1 0.000242072 0.000068859 -0.001466673 16 1 0.000388414 0.000088242 -0.002671989 ------------------------------------------------------------------- Cartesian Forces: Max 0.004800488 RMS 0.002051230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006447648 RMS 0.001739605 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 --- 0.00608 0.01457 0.01654 0.02109 0.02726 Eigenvalues --- 0.04172 0.04213 0.05279 0.05531 0.06213 Eigenvalues --- 0.06222 0.06409 0.06617 0.06866 0.07082 Eigenvalues --- 0.07966 0.08198 0.08250 0.08325 0.08608 Eigenvalues --- 0.09671 0.09987 0.14640 0.14671 0.15769 Eigenvalues --- 0.16666 0.19002 0.32722 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36067 0.36369 0.39262 0.40222 0.41332 Eigenvalues --- 0.43204 0.515971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D42 D9 D41 D8 D39 1 0.21884 0.21884 0.21589 0.21589 0.21589 D6 D38 D5 D36 D3 1 0.21589 0.21294 0.21294 0.21040 0.21040 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.57750 0.00000 0.00000 0.00608 2 R2 -0.06498 -0.00334 0.00000 0.01457 3 R3 -0.00417 0.00000 0.00411 0.01654 4 R4 -0.00347 0.00000 0.00000 0.02109 5 R5 -0.06498 0.00334 -0.00132 0.02726 6 R6 -0.00417 0.00000 0.00000 0.04172 7 R7 -0.00347 0.00000 0.00000 0.04213 8 R8 0.06498 -0.00334 0.00000 0.05279 9 R9 0.00000 0.00000 0.00000 0.05531 10 R10 0.06498 0.00334 0.00000 0.06213 11 R11 0.00000 0.00000 0.00121 0.06222 12 R12 0.00417 0.00000 0.00000 0.06409 13 R13 0.00347 0.00000 0.00000 0.06617 14 R14 0.00417 0.00000 0.00000 0.06866 15 R15 0.00347 0.00000 -0.00321 0.07082 16 R16 -0.57750 0.00000 0.00000 0.07966 17 A1 -0.10779 -0.01023 0.00000 0.08198 18 A2 -0.04382 -0.01075 0.00000 0.08250 19 A3 -0.01066 0.01434 -0.00225 0.08325 20 A4 0.04202 0.01218 0.00000 0.08608 21 A5 0.01895 -0.01032 0.00000 0.09671 22 A6 0.01680 0.00129 0.00203 0.09987 23 A7 -0.10779 0.01023 0.00000 0.14640 24 A8 -0.04382 0.01075 0.00000 0.14671 25 A9 -0.01066 -0.01434 0.00000 0.15769 26 A10 0.04202 -0.01218 -0.00134 0.16666 27 A11 0.01895 0.01032 0.00000 0.19002 28 A12 0.01680 -0.00129 0.00815 0.32722 29 A13 0.00000 0.00000 0.00004 0.36028 30 A14 0.01051 0.00537 0.00000 0.36030 31 A15 -0.01051 -0.00537 0.00000 0.36030 32 A16 0.00000 0.00000 0.00000 0.36030 33 A17 0.01051 -0.00537 0.00000 0.36058 34 A18 -0.01051 0.00537 0.00000 0.36058 35 A19 -0.04202 0.01218 0.00000 0.36058 36 A20 -0.01895 -0.01032 0.00078 0.36067 37 A21 -0.01680 0.00129 0.00000 0.36369 38 A22 -0.04202 -0.01218 0.00000 0.39262 39 A23 -0.01895 0.01032 -0.00938 0.40222 40 A24 -0.01680 -0.00129 0.00000 0.41332 41 A25 0.10779 -0.01023 0.00000 0.43204 42 A26 0.04382 -0.01075 -0.00837 0.51597 43 A27 0.01066 0.01434 0.000001000.00000 44 A28 0.10779 0.01023 0.000001000.00000 45 A29 0.04382 0.01075 0.000001000.00000 46 A30 0.01066 -0.01434 0.000001000.00000 47 D1 0.00000 0.20197 0.000001000.00000 48 D2 0.00916 0.20745 0.000001000.00000 49 D3 -0.00089 0.21040 0.000001000.00000 50 D4 -0.00916 0.20745 0.000001000.00000 51 D5 0.00000 0.21294 0.000001000.00000 52 D6 -0.01005 0.21589 0.000001000.00000 53 D7 0.00089 0.21040 0.000001000.00000 54 D8 0.01005 0.21589 0.000001000.00000 55 D9 0.00000 0.21884 0.000001000.00000 56 D10 0.05766 -0.09777 0.000001000.00000 57 D11 0.05518 -0.09651 0.000001000.00000 58 D12 0.16836 -0.08269 0.000001000.00000 59 D13 0.16588 -0.08142 0.000001000.00000 60 D14 -0.01294 -0.09010 0.000001000.00000 61 D15 -0.01542 -0.08884 0.000001000.00000 62 D16 -0.05766 -0.09777 0.000001000.00000 63 D17 -0.05518 -0.09651 0.000001000.00000 64 D18 -0.16836 -0.08269 0.000001000.00000 65 D19 -0.16588 -0.08142 0.000001000.00000 66 D20 0.01294 -0.09010 0.000001000.00000 67 D21 0.01542 -0.08884 0.000001000.00000 68 D22 -0.16836 -0.08269 0.000001000.00000 69 D23 0.01294 -0.09010 0.000001000.00000 70 D24 -0.16588 -0.08142 0.000001000.00000 71 D25 0.01542 -0.08884 0.000001000.00000 72 D26 0.16836 -0.08269 0.000001000.00000 73 D27 -0.01294 -0.09010 0.000001000.00000 74 D28 0.16588 -0.08142 0.000001000.00000 75 D29 -0.01542 -0.08884 0.000001000.00000 76 D30 -0.05766 -0.09777 0.000001000.00000 77 D31 -0.05518 -0.09651 0.000001000.00000 78 D32 0.05766 -0.09777 0.000001000.00000 79 D33 0.05518 -0.09651 0.000001000.00000 80 D34 0.00000 0.20197 0.000001000.00000 81 D35 -0.00916 0.20745 0.000001000.00000 82 D36 0.00089 0.21040 0.000001000.00000 83 D37 0.00916 0.20745 0.000001000.00000 84 D38 0.00000 0.21294 0.000001000.00000 85 D39 0.01005 0.21589 0.000001000.00000 86 D40 -0.00089 0.21040 0.000001000.00000 87 D41 -0.01005 0.21589 0.000001000.00000 88 D42 0.00000 0.21884 0.000001000.00000 RFO step: Lambda0=6.080368566D-03 Lambda=-1.81021717D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02102504 RMS(Int)= 0.00041162 Iteration 2 RMS(Cart)= 0.00043525 RMS(Int)= 0.00022948 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00022948 ClnCor: largest displacement from symmetrization is 3.74D-03 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99461 0.00645 0.00000 -0.03449 -0.03472 3.95989 R2 2.61022 0.00071 0.00000 0.00734 0.00756 2.61778 R3 2.02769 0.00048 0.00000 0.00178 0.00178 2.02947 R4 2.02945 0.00000 0.00000 0.00017 0.00017 2.02962 R5 2.61022 0.00071 0.00000 0.00737 0.00756 2.61778 R6 2.02769 0.00048 0.00000 0.00178 0.00178 2.02947 R7 2.02945 0.00000 0.00000 0.00017 0.00017 2.02962 R8 2.61022 0.00071 0.00000 0.00734 0.00756 2.61778 R9 2.03748 -0.00192 0.00000 -0.00026 -0.00026 2.03722 R10 2.61022 0.00071 0.00000 0.00737 0.00756 2.61778 R11 2.03748 -0.00192 0.00000 -0.00026 -0.00026 2.03722 R12 2.02769 0.00048 0.00000 0.00178 0.00178 2.02947 R13 2.02945 0.00000 0.00000 0.00017 0.00017 2.02962 R14 2.02769 0.00048 0.00000 0.00178 0.00178 2.02947 R15 2.02945 0.00000 0.00000 0.00017 0.00017 2.02962 R16 3.99461 0.00645 0.00000 -0.03449 -0.03472 3.95989 A1 1.79053 0.00005 0.00000 0.01538 0.01520 1.80572 A2 1.73539 0.00213 0.00000 0.01861 0.01909 1.75448 A3 1.60039 0.00018 0.00000 0.02063 0.02034 1.62073 A4 2.09930 -0.00050 0.00000 -0.00746 -0.00788 2.09142 A5 2.07409 -0.00040 0.00000 -0.00761 -0.00815 2.06594 A6 2.00932 -0.00020 0.00000 -0.01074 -0.01135 1.99798 A7 1.79053 0.00005 0.00000 0.01547 0.01520 1.80572 A8 1.73539 0.00213 0.00000 0.01871 0.01909 1.75448 A9 1.60039 0.00018 0.00000 0.02050 0.02034 1.62073 A10 2.09930 -0.00050 0.00000 -0.00757 -0.00788 2.09142 A11 2.07409 -0.00040 0.00000 -0.00751 -0.00815 2.06594 A12 2.00932 -0.00020 0.00000 -0.01075 -0.01135 1.99798 A13 2.09085 0.00480 0.00000 0.00875 0.00800 2.09884 A14 2.05784 -0.00236 0.00000 -0.00313 -0.00278 2.05506 A15 2.05784 -0.00236 0.00000 -0.00317 -0.00278 2.05506 A16 2.09085 0.00480 0.00000 0.00875 0.00800 2.09884 A17 2.05784 -0.00236 0.00000 -0.00317 -0.00278 2.05506 A18 2.05784 -0.00236 0.00000 -0.00313 -0.00278 2.05506 A19 2.09930 -0.00050 0.00000 -0.00746 -0.00788 2.09142 A20 2.07409 -0.00040 0.00000 -0.00761 -0.00815 2.06594 A21 2.00932 -0.00020 0.00000 -0.01074 -0.01135 1.99798 A22 2.09930 -0.00050 0.00000 -0.00757 -0.00788 2.09142 A23 2.07409 -0.00040 0.00000 -0.00751 -0.00815 2.06594 A24 2.00932 -0.00020 0.00000 -0.01075 -0.01135 1.99798 A25 1.79053 0.00005 0.00000 0.01538 0.01520 1.80572 A26 1.73539 0.00213 0.00000 0.01861 0.01909 1.75448 A27 1.60039 0.00018 0.00000 0.02063 0.02034 1.62073 A28 1.79053 0.00005 0.00000 0.01547 0.01520 1.80572 A29 1.73539 0.00213 0.00000 0.01871 0.01909 1.75448 A30 1.60039 0.00018 0.00000 0.02050 0.02034 1.62073 D1 0.00000 0.00000 0.00000 0.00093 0.00000 0.00000 D2 -2.16619 -0.00029 0.00000 -0.00346 -0.00465 -2.17084 D3 2.09557 -0.00036 0.00000 0.00131 0.00015 2.09572 D4 2.16619 0.00029 0.00000 0.00537 0.00465 2.17084 D5 0.00000 0.00000 0.00000 0.00098 0.00000 0.00000 D6 -2.02142 -0.00007 0.00000 0.00575 0.00480 -2.01662 D7 -2.09557 0.00036 0.00000 0.00063 -0.00015 -2.09572 D8 2.02142 0.00007 0.00000 -0.00376 -0.00480 2.01662 D9 0.00000 0.00000 0.00000 0.00101 0.00000 0.00000 D10 -1.17532 0.00241 0.00000 0.03403 0.03433 -1.14099 D11 1.54739 0.00201 0.00000 0.03959 0.03998 1.58737 D12 -3.07693 -0.00004 0.00000 0.00359 0.00359 -3.07334 D13 -0.35422 -0.00044 0.00000 0.00915 0.00925 -0.34498 D14 0.55371 0.00252 0.00000 0.06520 0.06479 0.61850 D15 -3.00677 0.00212 0.00000 0.07075 0.07044 -2.93633 D16 1.17532 -0.00241 0.00000 -0.03494 -0.03433 1.14099 D17 -1.54739 -0.00201 0.00000 -0.04048 -0.03998 -1.58737 D18 3.07693 0.00004 0.00000 -0.00435 -0.00359 3.07334 D19 0.35422 0.00044 0.00000 -0.00990 -0.00925 0.34498 D20 -0.55371 -0.00252 0.00000 -0.06603 -0.06479 -0.61850 D21 3.00677 -0.00212 0.00000 -0.07157 -0.07044 2.93633 D22 -3.07693 -0.00004 0.00000 0.00359 0.00359 -3.07334 D23 0.55371 0.00252 0.00000 0.06520 0.06479 0.61850 D24 -0.35422 -0.00044 0.00000 0.00915 0.00925 -0.34498 D25 -3.00677 0.00212 0.00000 0.07075 0.07044 -2.93633 D26 3.07693 0.00004 0.00000 -0.00435 -0.00359 3.07334 D27 -0.55371 -0.00252 0.00000 -0.06603 -0.06479 -0.61850 D28 0.35422 0.00044 0.00000 -0.00990 -0.00925 0.34498 D29 3.00677 -0.00212 0.00000 -0.07157 -0.07044 2.93633 D30 -1.17532 0.00241 0.00000 0.03403 0.03433 -1.14099 D31 1.54739 0.00201 0.00000 0.03959 0.03998 1.58737 D32 1.17532 -0.00241 0.00000 -0.03494 -0.03433 1.14099 D33 -1.54739 -0.00201 0.00000 -0.04048 -0.03998 -1.58737 D34 0.00000 0.00000 0.00000 0.00093 0.00000 0.00000 D35 -2.16619 -0.00029 0.00000 -0.00346 -0.00465 -2.17084 D36 2.09557 -0.00036 0.00000 0.00131 0.00015 2.09572 D37 2.16619 0.00029 0.00000 0.00537 0.00465 2.17084 D38 0.00000 0.00000 0.00000 0.00098 0.00000 0.00000 D39 -2.02142 -0.00007 0.00000 0.00575 0.00480 -2.01662 D40 -2.09557 0.00036 0.00000 0.00063 -0.00015 -2.09572 D41 2.02142 0.00007 0.00000 -0.00376 -0.00480 2.01662 D42 0.00000 0.00000 0.00000 0.00101 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006448 0.000450 NO RMS Force 0.001740 0.000300 NO Maximum Displacement 0.106161 0.001800 NO RMS Displacement 0.020831 0.001200 NO Predicted change in Energy=-9.501554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056211 -0.060951 -0.271365 2 6 0 0.056211 -0.060950 1.824117 3 6 0 1.403381 -0.049286 2.146567 4 6 0 1.403381 -0.049286 -0.593815 5 6 0 2.188790 1.045309 1.824117 6 6 0 2.188790 1.045309 -0.271365 7 1 0 -0.532461 -0.937510 -0.467520 8 1 0 -0.489380 0.862624 -0.324969 9 1 0 -0.532461 -0.937510 2.020271 10 1 0 -0.489380 0.862624 1.877721 11 1 0 1.896049 -0.999021 2.278772 12 1 0 1.896049 -0.999021 -0.726020 13 1 0 3.244410 1.021713 2.020271 14 1 0 1.747988 2.023242 1.877721 15 1 0 3.244410 1.021713 -0.467520 16 1 0 1.747988 2.023242 -0.324969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.095482 0.000000 3 C 2.767923 1.385272 0.000000 4 C 1.385272 2.767923 2.740382 0.000000 5 C 3.187906 2.402437 1.385272 2.767923 0.000000 6 C 2.402437 3.187906 2.767923 1.385272 2.095482 7 H 1.073950 2.523190 3.371925 2.133630 4.072883 8 H 1.074027 2.401922 3.243858 2.118113 3.438683 9 H 2.523190 1.073950 2.133630 3.371925 3.372722 10 H 2.401922 1.074027 2.118113 3.243858 2.684929 11 H 3.281491 2.114638 1.078053 3.065367 2.114638 12 H 2.114638 3.281491 3.065367 1.078053 3.281491 13 H 4.072883 3.372722 2.133630 3.371925 1.073950 14 H 3.438683 2.684929 2.118113 3.243858 1.074027 15 H 3.372722 4.072883 3.371925 2.133630 2.523190 16 H 2.684929 3.438683 3.243858 2.118113 2.401922 6 7 8 9 10 6 C 0.000000 7 H 3.372722 0.000000 8 H 2.684929 1.806284 0.000000 9 H 4.072883 2.487791 2.956771 0.000000 10 H 3.438683 2.956771 2.202690 1.806284 0.000000 11 H 3.281491 3.666546 3.991925 2.443003 3.052350 12 H 2.114638 2.443003 3.052350 3.666546 3.991925 13 H 2.523190 4.928733 4.412103 4.254798 3.739896 14 H 2.401922 4.412103 3.347341 3.739896 2.520486 15 H 1.073950 4.254798 3.739896 4.928733 4.412103 16 H 1.074027 3.739896 2.520486 4.412103 3.347341 11 12 13 14 15 11 H 0.000000 12 H 3.004792 0.000000 13 H 2.443003 3.666546 0.000000 14 H 3.052350 3.991925 1.806284 0.000000 15 H 3.666546 2.443003 2.487791 2.956771 0.000000 16 H 3.991925 3.052350 2.956771 2.202690 1.806284 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 -1.201218 1.047741 0.183119 2 6 0 -1.201218 -1.047741 0.183119 3 6 0 0.000000 -1.370191 -0.426864 4 6 0 0.000000 1.370191 -0.426864 5 6 0 1.201218 -1.047741 0.183119 6 6 0 1.201218 1.047741 0.183119 7 1 0 -2.127399 1.243896 -0.323912 8 1 0 -1.260243 1.101345 1.254182 9 1 0 -2.127399 -1.243896 -0.323912 10 1 0 -1.260243 -1.101345 1.254182 11 1 0 0.000000 -1.502396 -1.496779 12 1 0 0.000000 1.502396 -1.496779 13 1 0 2.127399 -1.243896 -0.323912 14 1 0 1.260243 -1.101345 1.254182 15 1 0 2.127399 1.243896 -0.323912 16 1 0 1.260243 1.101345 1.254182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5462430 3.8671858 2.4374912 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 131072 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 230.1131157298 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=4687656. SCF Done: E(RHF) = -231.602095183 A.U. after 10 cycles Convg = 0.2193D-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 0.002191484 -0.002100160 -0.003292298 2 6 0.002191484 -0.002100160 0.003292298 3 6 -0.001745816 0.003365478 0.000375196 4 6 -0.001745816 0.003365478 -0.000375196 5 6 0.000454745 -0.003001080 0.003292298 6 6 0.000454745 -0.003001080 -0.003292298 7 1 0.000310444 -0.000256650 -0.000606821 8 1 -0.000343510 0.000389315 0.000073579 9 1 0.000310444 -0.000256650 0.000606821 10 1 -0.000343510 0.000389315 -0.000073579 11 1 -0.000777938 0.001499661 0.001105490 12 1 -0.000777938 0.001499661 -0.001105491 13 1 0.000031018 -0.000401600 0.000606821 14 1 -0.000120428 0.000505036 -0.000073579 15 1 0.000031018 -0.000401600 -0.000606821 16 1 -0.000120428 0.000505036 0.000073579 ------------------------------------------------------------------- Cartesian Forces: Max 0.003365478 RMS 0.001585182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004565883 RMS 0.001126702 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 --- 0.00608 0.01423 0.01774 0.02098 0.02751 Eigenvalues --- 0.04129 0.04260 0.05370 0.05526 0.06044 Eigenvalues --- 0.06194 0.06499 0.06697 0.06926 0.07147 Eigenvalues --- 0.07932 0.08192 0.08243 0.08339 0.08602 Eigenvalues --- 0.09851 0.10133 0.14692 0.14728 0.15985 Eigenvalues --- 0.16686 0.19158 0.32358 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36066 0.36369 0.39258 0.39925 0.41393 Eigenvalues --- 0.43157 0.510951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D42 D9 D39 D6 D41 1 0.21844 0.21844 0.21534 0.21534 0.21534 D8 D38 D5 D36 D3 1 0.21534 0.21225 0.21225 0.21047 0.21047 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.57864 0.00000 0.00000 0.00608 2 R2 -0.06470 -0.00324 0.00000 0.01423 3 R3 -0.00417 0.00000 0.00130 0.01774 4 R4 -0.00347 0.00000 0.00000 0.02098 5 R5 -0.06470 0.00324 -0.00026 0.02751 6 R6 -0.00417 0.00000 0.00000 0.04129 7 R7 -0.00347 0.00000 0.00000 0.04260 8 R8 0.06470 -0.00324 0.00000 0.05370 9 R9 0.00000 0.00000 0.00000 0.05526 10 R10 0.06470 0.00324 0.00045 0.06044 11 R11 0.00000 0.00000 0.00000 0.06194 12 R12 0.00417 0.00000 0.00000 0.06499 13 R13 0.00347 0.00000 0.00000 0.06697 14 R14 0.00417 0.00000 0.00000 0.06926 15 R15 0.00347 0.00000 -0.00014 0.07147 16 R16 -0.57864 0.00000 0.00000 0.07932 17 A1 -0.10773 -0.00981 0.00000 0.08192 18 A2 -0.04526 -0.01043 0.00000 0.08243 19 A3 -0.01053 0.01408 0.00007 0.08339 20 A4 0.04591 0.01186 0.00000 0.08602 21 A5 0.02253 -0.00988 0.00000 0.09851 22 A6 0.01950 0.00133 0.00017 0.10133 23 A7 -0.10773 0.00981 0.00000 0.14692 24 A8 -0.04526 0.01043 0.00000 0.14728 25 A9 -0.01053 -0.01408 0.00000 0.15985 26 A10 0.04591 -0.01186 -0.00227 0.16686 27 A11 0.02253 0.00988 0.00000 0.19158 28 A12 0.01950 -0.00133 0.00388 0.32358 29 A13 0.00000 0.00000 0.00109 0.36029 30 A14 0.01005 0.00528 0.00000 0.36030 31 A15 -0.01005 -0.00528 0.00000 0.36030 32 A16 0.00000 0.00000 0.00000 0.36030 33 A17 0.01005 -0.00528 0.00000 0.36058 34 A18 -0.01005 0.00528 0.00000 0.36058 35 A19 -0.04591 0.01186 0.00000 0.36058 36 A20 -0.02253 -0.00988 0.00011 0.36066 37 A21 -0.01950 0.00133 0.00000 0.36369 38 A22 -0.04591 -0.01186 0.00000 0.39258 39 A23 -0.02253 0.00988 -0.00350 0.39925 40 A24 -0.01950 -0.00133 0.00000 0.41393 41 A25 0.10773 -0.00981 0.00000 0.43157 42 A26 0.04526 -0.01043 -0.00873 0.51095 43 A27 0.01053 0.01408 0.000001000.00000 44 A28 0.10773 0.00981 0.000001000.00000 45 A29 0.04526 0.01043 0.000001000.00000 46 A30 0.01053 -0.01408 0.000001000.00000 47 D1 0.00000 0.20250 0.000001000.00000 48 D2 0.01030 0.20737 0.000001000.00000 49 D3 -0.00079 0.21047 0.000001000.00000 50 D4 -0.01030 0.20737 0.000001000.00000 51 D5 0.00000 0.21225 0.000001000.00000 52 D6 -0.01109 0.21534 0.000001000.00000 53 D7 0.00079 0.21047 0.000001000.00000 54 D8 0.01109 0.21534 0.000001000.00000 55 D9 0.00000 0.21844 0.000001000.00000 56 D10 0.05625 -0.09782 0.000001000.00000 57 D11 0.05393 -0.09660 0.000001000.00000 58 D12 0.16672 -0.08353 0.000001000.00000 59 D13 0.16441 -0.08231 0.000001000.00000 60 D14 -0.01260 -0.09035 0.000001000.00000 61 D15 -0.01492 -0.08913 0.000001000.00000 62 D16 -0.05625 -0.09782 0.000001000.00000 63 D17 -0.05393 -0.09660 0.000001000.00000 64 D18 -0.16672 -0.08353 0.000001000.00000 65 D19 -0.16441 -0.08231 0.000001000.00000 66 D20 0.01260 -0.09035 0.000001000.00000 67 D21 0.01492 -0.08913 0.000001000.00000 68 D22 -0.16672 -0.08353 0.000001000.00000 69 D23 0.01260 -0.09035 0.000001000.00000 70 D24 -0.16441 -0.08231 0.000001000.00000 71 D25 0.01492 -0.08913 0.000001000.00000 72 D26 0.16672 -0.08353 0.000001000.00000 73 D27 -0.01260 -0.09035 0.000001000.00000 74 D28 0.16441 -0.08231 0.000001000.00000 75 D29 -0.01492 -0.08913 0.000001000.00000 76 D30 -0.05625 -0.09782 0.000001000.00000 77 D31 -0.05393 -0.09660 0.000001000.00000 78 D32 0.05625 -0.09782 0.000001000.00000 79 D33 0.05393 -0.09660 0.000001000.00000 80 D34 0.00000 0.20250 0.000001000.00000 81 D35 -0.01030 0.20737 0.000001000.00000 82 D36 0.00079 0.21047 0.000001000.00000 83 D37 0.01030 0.20737 0.000001000.00000 84 D38 0.00000 0.21225 0.000001000.00000 85 D39 0.01109 0.21534 0.000001000.00000 86 D40 -0.00079 0.21047 0.000001000.00000 87 D41 -0.01109 0.21534 0.000001000.00000 88 D42 0.00000 0.21844 0.000001000.00000 RFO step: Lambda0=6.078315993D-03 Lambda=-3.59711896D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01033903 RMS(Int)= 0.00007189 Iteration 2 RMS(Cart)= 0.00008240 RMS(Int)= 0.00002237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002237 ClnCor: largest displacement from symmetrization is 1.05D-03 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95989 0.00457 0.00000 -0.00051 -0.00045 3.95944 R2 2.61778 -0.00191 0.00000 -0.00181 -0.00187 2.61592 R3 2.02947 0.00015 0.00000 0.00069 0.00069 2.03016 R4 2.02962 0.00051 0.00000 0.00193 0.00193 2.03155 R5 2.61778 -0.00191 0.00000 -0.00182 -0.00187 2.61592 R6 2.02947 0.00015 0.00000 0.00069 0.00069 2.03016 R7 2.02962 0.00051 0.00000 0.00193 0.00193 2.03155 R8 2.61778 -0.00191 0.00000 -0.00181 -0.00187 2.61592 R9 2.03722 -0.00154 0.00000 -0.00171 -0.00171 2.03551 R10 2.61778 -0.00191 0.00000 -0.00182 -0.00187 2.61592 R11 2.03722 -0.00154 0.00000 -0.00171 -0.00171 2.03551 R12 2.02947 0.00015 0.00000 0.00069 0.00069 2.03016 R13 2.02962 0.00051 0.00000 0.00193 0.00193 2.03155 R14 2.02947 0.00015 0.00000 0.00069 0.00069 2.03016 R15 2.02962 0.00051 0.00000 0.00193 0.00193 2.03155 R16 3.95989 0.00457 0.00000 -0.00051 -0.00045 3.95944 A1 1.80572 0.00022 0.00000 0.00687 0.00680 1.81252 A2 1.75448 0.00121 0.00000 0.00698 0.00694 1.76141 A3 1.62073 -0.00106 0.00000 -0.00169 -0.00157 1.61916 A4 2.09142 -0.00054 0.00000 -0.00558 -0.00563 2.08579 A5 2.06594 0.00020 0.00000 0.00068 0.00068 2.06662 A6 1.99798 0.00014 0.00000 -0.00157 -0.00159 1.99639 A7 1.80572 0.00022 0.00000 0.00685 0.00680 1.81252 A8 1.75448 0.00121 0.00000 0.00695 0.00694 1.76141 A9 1.62073 -0.00106 0.00000 -0.00166 -0.00157 1.61916 A10 2.09142 -0.00054 0.00000 -0.00555 -0.00563 2.08579 A11 2.06594 0.00020 0.00000 0.00066 0.00068 2.06662 A12 1.99798 0.00014 0.00000 -0.00157 -0.00159 1.99639 A13 2.09884 0.00236 0.00000 0.00288 0.00301 2.10185 A14 2.05506 -0.00120 0.00000 -0.00092 -0.00100 2.05406 A15 2.05506 -0.00120 0.00000 -0.00091 -0.00100 2.05406 A16 2.09884 0.00236 0.00000 0.00288 0.00301 2.10185 A17 2.05506 -0.00120 0.00000 -0.00091 -0.00100 2.05406 A18 2.05506 -0.00120 0.00000 -0.00092 -0.00100 2.05406 A19 2.09142 -0.00054 0.00000 -0.00558 -0.00563 2.08579 A20 2.06594 0.00020 0.00000 0.00068 0.00068 2.06662 A21 1.99798 0.00014 0.00000 -0.00157 -0.00159 1.99639 A22 2.09142 -0.00054 0.00000 -0.00555 -0.00563 2.08579 A23 2.06594 0.00020 0.00000 0.00066 0.00068 2.06662 A24 1.99798 0.00014 0.00000 -0.00157 -0.00159 1.99639 A25 1.80572 0.00022 0.00000 0.00687 0.00680 1.81252 A26 1.75448 0.00121 0.00000 0.00698 0.00694 1.76141 A27 1.62073 -0.00106 0.00000 -0.00169 -0.00157 1.61916 A28 1.80572 0.00022 0.00000 0.00685 0.00680 1.81252 A29 1.75448 0.00121 0.00000 0.00695 0.00694 1.76141 A30 1.62073 -0.00106 0.00000 -0.00166 -0.00157 1.61916 D1 0.00000 0.00000 0.00000 -0.00026 0.00000 0.00000 D2 -2.17084 0.00001 0.00000 0.00027 0.00058 -2.17027 D3 2.09572 -0.00007 0.00000 0.00126 0.00157 2.09729 D4 2.17084 -0.00001 0.00000 -0.00081 -0.00058 2.17027 D5 0.00000 0.00000 0.00000 -0.00028 0.00000 0.00000 D6 -2.01662 -0.00008 0.00000 0.00071 0.00099 -2.01563 D7 -2.09572 0.00007 0.00000 -0.00181 -0.00157 -2.09729 D8 2.01662 0.00008 0.00000 -0.00127 -0.00099 2.01563 D9 0.00000 0.00000 0.00000 -0.00028 0.00000 0.00000 D10 -1.14099 0.00171 0.00000 0.01554 0.01550 -1.12549 D11 1.58737 0.00129 0.00000 0.01805 0.01794 1.60531 D12 -3.07334 0.00030 0.00000 0.00465 0.00476 -3.06858 D13 -0.34498 -0.00011 0.00000 0.00716 0.00721 -0.33777 D14 0.61850 0.00064 0.00000 0.01786 0.01793 0.63643 D15 -2.93633 0.00023 0.00000 0.02037 0.02038 -2.91595 D16 1.14099 -0.00171 0.00000 -0.01529 -0.01550 1.12549 D17 -1.58737 -0.00129 0.00000 -0.01780 -0.01794 -1.60531 D18 3.07334 -0.00030 0.00000 -0.00443 -0.00476 3.06858 D19 0.34498 0.00011 0.00000 -0.00695 -0.00721 0.33777 D20 -0.61850 -0.00064 0.00000 -0.01762 -0.01793 -0.63643 D21 2.93633 -0.00023 0.00000 -0.02014 -0.02038 2.91595 D22 -3.07334 0.00030 0.00000 0.00465 0.00476 -3.06858 D23 0.61850 0.00064 0.00000 0.01786 0.01793 0.63643 D24 -0.34498 -0.00011 0.00000 0.00716 0.00721 -0.33777 D25 -2.93633 0.00023 0.00000 0.02037 0.02038 -2.91595 D26 3.07334 -0.00030 0.00000 -0.00443 -0.00476 3.06858 D27 -0.61850 -0.00064 0.00000 -0.01762 -0.01793 -0.63643 D28 0.34498 0.00011 0.00000 -0.00695 -0.00721 0.33777 D29 2.93633 -0.00023 0.00000 -0.02014 -0.02038 2.91595 D30 -1.14099 0.00171 0.00000 0.01554 0.01550 -1.12549 D31 1.58737 0.00129 0.00000 0.01805 0.01794 1.60531 D32 1.14099 -0.00171 0.00000 -0.01529 -0.01550 1.12549 D33 -1.58737 -0.00129 0.00000 -0.01780 -0.01794 -1.60531 D34 0.00000 0.00000 0.00000 -0.00026 0.00000 0.00000 D35 -2.17084 0.00001 0.00000 0.00027 0.00058 -2.17027 D36 2.09572 -0.00007 0.00000 0.00126 0.00157 2.09729 D37 2.17084 -0.00001 0.00000 -0.00081 -0.00058 2.17027 D38 0.00000 0.00000 0.00000 -0.00028 0.00000 0.00000 D39 -2.01662 -0.00008 0.00000 0.00071 0.00099 -2.01563 D40 -2.09572 0.00007 0.00000 -0.00181 -0.00157 -2.09729 D41 2.01662 0.00008 0.00000 -0.00127 -0.00099 2.01563 D42 0.00000 0.00000 0.00000 -0.00028 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004566 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.053604 0.001800 NO RMS Displacement 0.010390 0.001200 NO Predicted change in Energy=-1.810618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056715 -0.062309 -0.271247 2 6 0 0.056715 -0.062309 1.823999 3 6 0 1.400626 -0.043975 2.155366 4 6 0 1.400626 -0.043975 -0.602614 5 6 0 2.189610 1.044114 1.823999 6 6 0 2.189610 1.044114 -0.271247 7 1 0 -0.526503 -0.941271 -0.474791 8 1 0 -0.495487 0.858614 -0.323220 9 1 0 -0.526503 -0.941271 2.027543 10 1 0 -0.495487 0.858614 1.875971 11 1 0 1.891676 -0.990592 2.307138 12 1 0 1.891676 -0.990592 -0.754387 13 1 0 3.244054 1.014676 2.027543 14 1 0 1.754783 2.025925 1.875971 15 1 0 3.244054 1.014676 -0.474791 16 1 0 1.754783 2.025925 -0.323220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.095246 0.000000 3 C 2.773966 1.384283 0.000000 4 C 1.384283 2.773966 2.757980 0.000000 5 C 3.188020 2.402794 1.384283 2.773966 0.000000 6 C 2.402794 3.188020 2.773966 1.384283 2.095246 7 H 1.074312 2.529259 3.381818 2.129626 4.074735 8 H 1.075048 2.400745 3.248584 2.118484 3.443066 9 H 2.529259 1.074312 2.129626 3.381818 3.370528 10 H 2.400745 1.075048 2.118484 3.248584 2.691999 11 H 3.298009 2.112396 1.077148 3.099011 2.112396 12 H 2.112396 3.298009 3.099011 1.077148 3.298009 13 H 4.074735 3.370528 2.129626 3.381818 1.074312 14 H 3.443066 2.691999 2.118484 3.248584 1.075048 15 H 3.370528 4.074735 3.381818 2.129626 2.529259 16 H 2.691999 3.443066 3.248584 2.118484 2.400745 6 7 8 9 10 6 C 0.000000 7 H 3.370528 0.000000 8 H 2.691999 1.806523 0.000000 9 H 4.074735 2.502334 2.960850 0.000000 10 H 3.443066 2.960850 2.199191 1.806523 0.000000 11 H 3.298009 3.686347 4.004609 2.434789 3.050248 12 H 2.112396 2.434789 3.050248 3.686347 4.004609 13 H 2.529259 4.929960 4.419797 4.247685 3.745863 14 H 2.400745 4.419797 3.356005 3.745863 2.535021 15 H 1.074312 4.247685 3.745863 4.929960 4.419797 16 H 1.075048 3.745863 2.535021 4.419797 3.356005 11 12 13 14 15 11 H 0.000000 12 H 3.061525 0.000000 13 H 2.434789 3.686347 0.000000 14 H 3.050248 4.004609 1.806523 0.000000 15 H 3.686347 2.434789 2.502334 2.960850 0.000000 16 H 4.004609 3.050248 2.960850 2.199191 1.806523 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 -1.201397 1.047623 0.181051 2 6 0 -1.201397 -1.047623 0.181051 3 6 0 0.000000 -1.378990 -0.421510 4 6 0 0.000000 1.378990 -0.421510 5 6 0 1.201397 -1.047623 0.181051 6 6 0 1.201397 1.047623 0.181051 7 1 0 -2.123842 1.251167 -0.330624 8 1 0 -1.267510 1.099596 1.252804 9 1 0 -2.123842 -1.251167 -0.330624 10 1 0 -1.267510 -1.099596 1.252804 11 1 0 0.000000 -1.530762 -1.487912 12 1 0 0.000000 1.530762 -1.487912 13 1 0 2.123842 -1.251167 -0.330624 14 1 0 1.267510 -1.099596 1.252804 15 1 0 2.123842 1.251167 -0.330624 16 1 0 1.267510 1.099596 1.252804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528268 3.8493570 2.4277327 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 131072 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 229.9573487222 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) (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=4687656. SCF Done: E(RHF) = -231.602352681 A.U. after 9 cycles Convg = 0.6302D-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 0.000158510 -0.001526020 -0.003843484 2 6 0.000158510 -0.001526020 0.003843484 3 6 -0.001160030 0.002236235 -0.001050062 4 6 -0.001160030 0.002236235 0.001050062 5 6 0.001156232 -0.001008459 0.003843484 6 6 0.001156232 -0.001008459 -0.003843484 7 1 0.000049509 -0.000027706 -0.000214396 8 1 0.000123655 -0.000182116 0.000534446 9 1 0.000049509 -0.000027706 0.000214396 10 1 0.000123655 -0.000182116 -0.000534446 11 1 -0.000399675 0.000770470 0.000599636 12 1 -0.000399675 0.000770470 -0.000599636 13 1 -0.000005864 -0.000056430 0.000214396 14 1 0.000077664 -0.000205973 -0.000534446 15 1 -0.000005864 -0.000056430 -0.000214396 16 1 0.000077664 -0.000205973 0.000534446 ------------------------------------------------------------------- Cartesian Forces: Max 0.003843484 RMS 0.001347544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003298222 RMS 0.000777456 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 --- 0.00605 0.01410 0.01562 0.02094 0.03593 Eigenvalues --- 0.04111 0.04259 0.05376 0.05522 0.06062 Eigenvalues --- 0.06192 0.06512 0.06733 0.06933 0.07156 Eigenvalues --- 0.07914 0.08209 0.08266 0.08452 0.08637 Eigenvalues --- 0.09915 0.10163 0.14713 0.14749 0.16075 Eigenvalues --- 0.16547 0.19228 0.31044 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36065 Eigenvalues --- 0.36071 0.36369 0.39130 0.39294 0.41426 Eigenvalues --- 0.43135 0.492971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D9 D42 D8 D41 D6 1 0.21840 0.21840 0.21525 0.21525 0.21525 D39 D5 D38 D3 D36 1 0.21525 0.21210 0.21210 0.21071 0.21071 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.57908 0.00000 0.00000 0.00605 2 R2 -0.06460 -0.00318 0.00000 0.01410 3 R3 -0.00417 0.00000 0.00167 0.01562 4 R4 -0.00347 0.00000 0.00000 0.02094 5 R5 -0.06460 0.00318 0.00051 0.03593 6 R6 -0.00417 0.00000 0.00000 0.04111 7 R7 -0.00347 0.00000 0.00000 0.04259 8 R8 0.06460 -0.00318 0.00000 0.05376 9 R9 0.00000 0.00000 0.00000 0.05522 10 R10 0.06460 0.00318 0.00008 0.06062 11 R11 0.00000 0.00000 0.00000 0.06192 12 R12 0.00417 0.00000 0.00000 0.06512 13 R13 0.00347 0.00000 0.00000 0.06733 14 R14 0.00417 0.00000 0.00000 0.06933 15 R15 0.00347 0.00000 -0.00009 0.07156 16 R16 -0.57908 0.00000 0.00000 0.07914 17 A1 -0.10791 -0.00952 0.00000 0.08209 18 A2 -0.04589 -0.01034 0.00000 0.08266 19 A3 -0.01016 0.01401 0.00032 0.08452 20 A4 0.04711 0.01159 0.00000 0.08637 21 A5 0.02314 -0.00970 0.00000 0.09915 22 A6 0.02000 0.00130 0.00022 0.10163 23 A7 -0.10791 0.00952 0.00000 0.14713 24 A8 -0.04589 0.01034 0.00000 0.14749 25 A9 -0.01016 -0.01401 0.00000 0.16075 26 A10 0.04711 -0.01159 -0.00084 0.16547 27 A11 0.02314 0.00970 0.00000 0.19228 28 A12 0.02000 -0.00130 0.00473 0.31044 29 A13 0.00000 0.00000 0.00000 0.36030 30 A14 0.00982 0.00524 0.00000 0.36030 31 A15 -0.00982 -0.00524 0.00000 0.36030 32 A16 0.00000 0.00000 0.00000 0.36058 33 A17 0.00982 -0.00524 0.00000 0.36058 34 A18 -0.00982 0.00524 0.00000 0.36058 35 A19 -0.04711 0.01159 -0.00001 0.36065 36 A20 -0.02314 -0.00970 -0.00046 0.36071 37 A21 -0.02000 0.00130 0.00000 0.36369 38 A22 -0.04711 -0.01159 -0.00344 0.39130 39 A23 -0.02314 0.00970 0.00000 0.39294 40 A24 -0.02000 -0.00130 0.00000 0.41426 41 A25 0.10791 -0.00952 0.00000 0.43135 42 A26 0.04589 -0.01034 -0.00386 0.49297 43 A27 0.01016 0.01401 0.000001000.00000 44 A28 0.10791 0.00952 0.000001000.00000 45 A29 0.04589 0.01034 0.000001000.00000 46 A30 0.01016 -0.01401 0.000001000.00000 47 D1 0.00000 0.20303 0.000001000.00000 48 D2 0.01107 0.20757 0.000001000.00000 49 D3 -0.00042 0.21071 0.000001000.00000 50 D4 -0.01107 0.20757 0.000001000.00000 51 D5 0.00000 0.21210 0.000001000.00000 52 D6 -0.01148 0.21525 0.000001000.00000 53 D7 0.00042 0.21071 0.000001000.00000 54 D8 0.01148 0.21525 0.000001000.00000 55 D9 0.00000 0.21840 0.000001000.00000 56 D10 0.05574 -0.09756 0.000001000.00000 57 D11 0.05350 -0.09636 0.000001000.00000 58 D12 0.16606 -0.08358 0.000001000.00000 59 D13 0.16382 -0.08239 0.000001000.00000 60 D14 -0.01273 -0.09001 0.000001000.00000 61 D15 -0.01497 -0.08882 0.000001000.00000 62 D16 -0.05574 -0.09756 0.000001000.00000 63 D17 -0.05350 -0.09636 0.000001000.00000 64 D18 -0.16606 -0.08358 0.000001000.00000 65 D19 -0.16382 -0.08239 0.000001000.00000 66 D20 0.01273 -0.09001 0.000001000.00000 67 D21 0.01497 -0.08882 0.000001000.00000 68 D22 -0.16606 -0.08358 0.000001000.00000 69 D23 0.01273 -0.09001 0.000001000.00000 70 D24 -0.16382 -0.08239 0.000001000.00000 71 D25 0.01497 -0.08882 0.000001000.00000 72 D26 0.16606 -0.08358 0.000001000.00000 73 D27 -0.01273 -0.09001 0.000001000.00000 74 D28 0.16382 -0.08239 0.000001000.00000 75 D29 -0.01497 -0.08882 0.000001000.00000 76 D30 -0.05574 -0.09756 0.000001000.00000 77 D31 -0.05350 -0.09636 0.000001000.00000 78 D32 0.05574 -0.09756 0.000001000.00000 79 D33 0.05350 -0.09636 0.000001000.00000 80 D34 0.00000 0.20303 0.000001000.00000 81 D35 -0.01107 0.20757 0.000001000.00000 82 D36 0.00042 0.21071 0.000001000.00000 83 D37 0.01107 0.20757 0.000001000.00000 84 D38 0.00000 0.21210 0.000001000.00000 85 D39 0.01148 0.21525 0.000001000.00000 86 D40 -0.00042 0.21071 0.000001000.00000 87 D41 -0.01148 0.21525 0.000001000.00000 88 D42 0.00000 0.21840 0.000001000.00000 RFO step: Lambda0=6.050417149D-03 Lambda=-3.21849789D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01371534 RMS(Int)= 0.00014610 Iteration 2 RMS(Cart)= 0.00013755 RMS(Int)= 0.00002890 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002890 ClnCor: largest displacement from symmetrization is 5.28D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95944 0.00330 0.00000 0.00840 0.00870 3.96814 R2 2.61592 -0.00035 0.00000 0.00111 0.00081 2.61673 R3 2.03016 0.00004 0.00000 0.00043 0.00043 2.03058 R4 2.03155 -0.00025 0.00000 -0.00076 -0.00076 2.03078 R5 2.61592 -0.00035 0.00000 0.00107 0.00081 2.61673 R6 2.03016 0.00004 0.00000 0.00043 0.00043 2.03058 R7 2.03155 -0.00025 0.00000 -0.00076 -0.00076 2.03078 R8 2.61592 -0.00035 0.00000 0.00111 0.00081 2.61673 R9 2.03551 -0.00077 0.00000 -0.00043 -0.00044 2.03508 R10 2.61592 -0.00035 0.00000 0.00107 0.00081 2.61673 R11 2.03551 -0.00077 0.00000 -0.00043 -0.00044 2.03508 R12 2.03016 0.00004 0.00000 0.00043 0.00043 2.03058 R13 2.03155 -0.00025 0.00000 -0.00076 -0.00076 2.03078 R14 2.03016 0.00004 0.00000 0.00043 0.00043 2.03058 R15 2.03155 -0.00025 0.00000 -0.00076 -0.00076 2.03078 R16 3.95944 0.00330 0.00000 0.00840 0.00870 3.96814 A1 1.81252 -0.00021 0.00000 0.00148 0.00135 1.81387 A2 1.76141 0.00074 0.00000 0.00575 0.00536 1.76677 A3 1.61916 -0.00078 0.00000 -0.00596 -0.00538 1.61378 A4 2.08579 -0.00009 0.00000 -0.00166 -0.00172 2.08406 A5 2.06662 0.00017 0.00000 0.00244 0.00250 2.06911 A6 1.99639 0.00005 0.00000 -0.00161 -0.00160 1.99478 A7 1.81252 -0.00021 0.00000 0.00136 0.00135 1.81387 A8 1.76141 0.00074 0.00000 0.00562 0.00536 1.76677 A9 1.61916 -0.00078 0.00000 -0.00578 -0.00538 1.61378 A10 2.08579 -0.00009 0.00000 -0.00151 -0.00172 2.08406 A11 2.06662 0.00017 0.00000 0.00232 0.00250 2.06911 A12 1.99639 0.00005 0.00000 -0.00159 -0.00160 1.99478 A13 2.10185 0.00245 0.00000 0.01336 0.01407 2.11593 A14 2.05406 -0.00118 0.00000 -0.00231 -0.00281 2.05125 A15 2.05406 -0.00118 0.00000 -0.00224 -0.00281 2.05125 A16 2.10185 0.00245 0.00000 0.01336 0.01407 2.11593 A17 2.05406 -0.00118 0.00000 -0.00224 -0.00281 2.05125 A18 2.05406 -0.00118 0.00000 -0.00231 -0.00281 2.05125 A19 2.08579 -0.00009 0.00000 -0.00166 -0.00172 2.08406 A20 2.06662 0.00017 0.00000 0.00244 0.00250 2.06911 A21 1.99639 0.00005 0.00000 -0.00161 -0.00160 1.99478 A22 2.08579 -0.00009 0.00000 -0.00151 -0.00172 2.08406 A23 2.06662 0.00017 0.00000 0.00232 0.00250 2.06911 A24 1.99639 0.00005 0.00000 -0.00159 -0.00160 1.99478 A25 1.81252 -0.00021 0.00000 0.00148 0.00135 1.81387 A26 1.76141 0.00074 0.00000 0.00575 0.00536 1.76677 A27 1.61916 -0.00078 0.00000 -0.00596 -0.00538 1.61378 A28 1.81252 -0.00021 0.00000 0.00136 0.00135 1.81387 A29 1.76141 0.00074 0.00000 0.00562 0.00536 1.76677 A30 1.61916 -0.00078 0.00000 -0.00578 -0.00538 1.61378 D1 0.00000 0.00000 0.00000 -0.00132 0.00000 0.00000 D2 -2.17027 -0.00013 0.00000 -0.00262 -0.00096 -2.17123 D3 2.09729 -0.00010 0.00000 -0.00043 0.00120 2.09849 D4 2.17027 0.00013 0.00000 -0.00008 0.00096 2.17123 D5 0.00000 0.00000 0.00000 -0.00138 0.00000 0.00000 D6 -2.01563 0.00003 0.00000 0.00081 0.00216 -2.01346 D7 -2.09729 0.00010 0.00000 -0.00231 -0.00120 -2.09849 D8 2.01563 -0.00003 0.00000 -0.00361 -0.00216 2.01346 D9 0.00000 0.00000 0.00000 -0.00142 0.00000 0.00000 D10 -1.12549 0.00093 0.00000 0.01095 0.01073 -1.11477 D11 1.60531 0.00087 0.00000 0.03382 0.03331 1.63862 D12 -3.06858 0.00019 0.00000 0.00354 0.00393 -3.06465 D13 -0.33777 0.00013 0.00000 0.02640 0.02652 -0.31125 D14 0.63643 -0.00007 0.00000 0.00561 0.00601 0.64244 D15 -2.91595 -0.00013 0.00000 0.02847 0.02859 -2.88736 D16 1.12549 -0.00093 0.00000 -0.00968 -0.01073 1.11477 D17 -1.60531 -0.00087 0.00000 -0.03256 -0.03331 -1.63862 D18 3.06858 -0.00019 0.00000 -0.00245 -0.00393 3.06465 D19 0.33777 -0.00013 0.00000 -0.02533 -0.02652 0.31125 D20 -0.63643 0.00007 0.00000 -0.00443 -0.00601 -0.64244 D21 2.91595 0.00013 0.00000 -0.02732 -0.02859 2.88736 D22 -3.06858 0.00019 0.00000 0.00354 0.00393 -3.06465 D23 0.63643 -0.00007 0.00000 0.00561 0.00601 0.64244 D24 -0.33777 0.00013 0.00000 0.02640 0.02652 -0.31125 D25 -2.91595 -0.00013 0.00000 0.02847 0.02859 -2.88736 D26 3.06858 -0.00019 0.00000 -0.00245 -0.00393 3.06465 D27 -0.63643 0.00007 0.00000 -0.00443 -0.00601 -0.64244 D28 0.33777 -0.00013 0.00000 -0.02533 -0.02652 0.31125 D29 2.91595 0.00013 0.00000 -0.02732 -0.02859 2.88736 D30 -1.12549 0.00093 0.00000 0.01095 0.01073 -1.11477 D31 1.60531 0.00087 0.00000 0.03382 0.03331 1.63862 D32 1.12549 -0.00093 0.00000 -0.00968 -0.01073 1.11477 D33 -1.60531 -0.00087 0.00000 -0.03256 -0.03331 -1.63862 D34 0.00000 0.00000 0.00000 -0.00132 0.00000 0.00000 D35 -2.17027 -0.00013 0.00000 -0.00262 -0.00096 -2.17123 D36 2.09729 -0.00010 0.00000 -0.00043 0.00120 2.09849 D37 2.17027 0.00013 0.00000 -0.00008 0.00096 2.17123 D38 0.00000 0.00000 0.00000 -0.00138 0.00000 0.00000 D39 -2.01563 0.00003 0.00000 0.00081 0.00216 -2.01346 D40 -2.09729 0.00010 0.00000 -0.00231 -0.00120 -2.09849 D41 2.01563 -0.00003 0.00000 -0.00361 -0.00216 2.01346 D42 0.00000 0.00000 0.00000 -0.00142 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003298 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.066257 0.001800 NO RMS Displacement 0.013949 0.001200 NO Predicted change in Energy=-1.625982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053050 -0.066505 -0.273550 2 6 0 0.053050 -0.066505 1.826301 3 6 0 1.396722 -0.036449 2.159581 4 6 0 1.396722 -0.036449 -0.606829 5 6 0 2.195151 1.044693 1.826301 6 6 0 2.195151 1.044693 -0.273550 7 1 0 -0.522845 -0.949227 -0.482788 8 1 0 -0.508189 0.848775 -0.319729 9 1 0 -0.522845 -0.949227 2.035540 10 1 0 -0.508189 0.848775 1.872480 11 1 0 1.885433 -0.978555 2.342200 12 1 0 1.885433 -0.978556 -0.789448 13 1 0 3.248450 1.007104 2.035540 14 1 0 1.770143 2.030642 1.872480 15 1 0 3.248451 1.007104 -0.482788 16 1 0 1.770143 2.030642 -0.319729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.099851 0.000000 3 C 2.779655 1.384714 0.000000 4 C 1.384714 2.779655 2.766410 0.000000 5 C 3.198864 2.413163 1.384714 2.779655 0.000000 6 C 2.413163 3.198864 2.779655 1.384714 2.099851 7 H 1.074539 2.538257 3.391167 2.129152 4.085965 8 H 1.074644 2.399619 3.249505 2.120079 3.457149 9 H 2.538257 1.074539 2.129152 3.391167 3.377425 10 H 2.399619 1.074644 2.120079 3.249505 2.710823 11 H 3.321386 2.110832 1.076918 3.134195 2.110832 12 H 2.110832 3.321386 3.134195 1.076918 3.321386 13 H 4.085965 3.377425 2.129152 3.391167 1.074539 14 H 3.457149 2.710823 2.120079 3.249505 1.074644 15 H 3.377425 4.085965 3.391167 2.129152 2.538257 16 H 2.710823 3.457149 3.249505 2.120079 2.399619 6 7 8 9 10 6 C 0.000000 7 H 3.377425 0.000000 8 H 2.710823 1.805440 0.000000 9 H 4.085965 2.518328 2.963159 0.000000 10 H 3.457149 2.963159 2.192209 1.805440 0.000000 11 H 3.321386 3.712307 4.019257 2.427901 3.047819 12 H 2.110832 2.427901 3.047819 3.712307 4.019257 13 H 2.538257 4.938813 4.436744 4.248518 3.763509 14 H 2.399619 4.436744 3.375409 3.763509 2.566633 15 H 1.074539 4.248518 3.763509 4.938813 4.436744 16 H 1.074644 3.763509 2.566633 4.436744 3.375409 11 12 13 14 15 11 H 0.000000 12 H 3.131648 0.000000 13 H 2.427901 3.712307 0.000000 14 H 3.047819 4.019257 1.805440 0.000000 15 H 3.712307 2.427901 2.518328 2.963159 0.000000 16 H 4.019257 3.047819 2.963159 2.192209 1.805440 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 -1.206582 1.049926 0.178287 2 6 0 -1.206582 -1.049926 0.178287 3 6 0 0.000000 -1.383205 -0.413759 4 6 0 0.000000 1.383205 -0.413759 5 6 0 1.206582 -1.049926 0.178287 6 6 0 1.206582 1.049926 0.178287 7 1 0 -2.124259 1.259164 -0.340097 8 1 0 -1.283317 1.096104 1.249192 9 1 0 -2.124259 -1.259164 -0.340097 10 1 0 -1.283317 -1.096104 1.249192 11 1 0 0.000000 -1.565824 -1.475080 12 1 0 0.000000 1.565824 -1.475080 13 1 0 2.124259 -1.259164 -0.340097 14 1 0 1.283317 -1.096104 1.249192 15 1 0 2.124259 1.259164 -0.340097 16 1 0 1.283317 1.096104 1.249192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5332709 3.8350419 2.4098004 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 131072 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 229.5582766556 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) (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=4687656. SCF Done: E(RHF) = -231.602521906 A.U. after 9 cycles Convg = 0.8803D-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 0.001147272 -0.000297959 -0.003491911 2 6 0.001147272 -0.000297959 0.003491911 3 6 -0.000576138 0.001110644 0.000580361 4 6 -0.000576138 0.001110644 -0.000580361 5 6 -0.000417164 -0.001109498 0.003491911 6 6 -0.000417164 -0.001109499 -0.003491911 7 1 0.000263695 0.000053313 -0.000172944 8 1 0.000164324 0.000176364 0.000795396 9 1 0.000263695 0.000053313 0.000172944 10 1 0.000164324 0.000176364 -0.000795396 11 1 -0.000147719 0.000284764 -0.000766422 12 1 -0.000147719 0.000284764 0.000766422 13 1 -0.000195453 -0.000184867 0.000172944 14 1 -0.000238817 -0.000032762 -0.000795396 15 1 -0.000195453 -0.000184867 -0.000172944 16 1 -0.000238817 -0.000032762 0.000795396 ------------------------------------------------------------------- Cartesian Forces: Max 0.003491911 RMS 0.001143380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002776429 RMS 0.000591069 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 0.01404 0.01696 0.02072 0.03576 Eigenvalues --- 0.04110 0.04208 0.05366 0.05519 0.06008 Eigenvalues --- 0.06211 0.06504 0.06745 0.06932 0.07142 Eigenvalues --- 0.07893 0.08209 0.08282 0.08365 0.08673 Eigenvalues --- 0.09936 0.10192 0.14864 0.14894 0.16082 Eigenvalues --- 0.16573 0.19314 0.29552 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36067 Eigenvalues --- 0.36071 0.36369 0.38628 0.39301 0.41480 Eigenvalues --- 0.43138 0.482651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D42 D9 D41 D8 D39 1 0.21834 0.21834 0.21515 0.21515 0.21515 D6 D38 D5 D36 D3 1 0.21515 0.21196 0.21196 0.21073 0.21073 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.57973 0.00000 0.00000 0.00605 2 R2 -0.06448 -0.00310 0.00000 0.01404 3 R3 -0.00417 0.00000 0.00053 0.01696 4 R4 -0.00347 0.00000 0.00000 0.02072 5 R5 -0.06448 0.00310 -0.00033 0.03576 6 R6 -0.00417 0.00000 0.00000 0.04110 7 R7 -0.00347 0.00000 0.00000 0.04208 8 R8 0.06448 -0.00310 0.00000 0.05366 9 R9 0.00000 0.00000 0.00000 0.05519 10 R10 0.06448 0.00310 0.00030 0.06008 11 R11 0.00000 0.00000 0.00000 0.06211 12 R12 0.00417 0.00000 0.00000 0.06504 13 R13 0.00347 0.00000 0.00000 0.06745 14 R14 0.00417 0.00000 0.00000 0.06932 15 R15 0.00347 0.00000 0.00011 0.07142 16 R16 -0.57973 0.00000 0.00000 0.07893 17 A1 -0.10802 -0.00919 0.00000 0.08209 18 A2 -0.04656 -0.01036 0.00000 0.08282 19 A3 -0.00933 0.01402 0.00052 0.08365 20 A4 0.04763 0.01147 0.00000 0.08673 21 A5 0.02295 -0.00973 0.00000 0.09936 22 A6 0.01992 0.00125 0.00065 0.10192 23 A7 -0.10802 0.00919 0.00000 0.14864 24 A8 -0.04656 0.01036 0.00000 0.14894 25 A9 -0.00933 -0.01402 0.00000 0.16082 26 A10 0.04763 -0.01147 0.00291 0.16573 27 A11 0.02295 0.00973 0.00000 0.19314 28 A12 0.01992 -0.00125 0.00151 0.29552 29 A13 0.00000 0.00000 0.00000 0.36030 30 A14 0.00970 0.00489 0.00000 0.36030 31 A15 -0.00970 -0.00489 0.00000 0.36030 32 A16 0.00000 0.00000 0.00000 0.36058 33 A17 0.00970 -0.00489 0.00000 0.36058 34 A18 -0.00970 0.00489 0.00000 0.36058 35 A19 -0.04763 0.01147 -0.00016 0.36067 36 A20 -0.02295 -0.00973 0.00022 0.36071 37 A21 -0.01992 0.00125 0.00000 0.36369 38 A22 -0.04763 -0.01147 -0.00074 0.38628 39 A23 -0.02295 0.00973 0.00000 0.39301 40 A24 -0.01992 -0.00125 0.00000 0.41480 41 A25 0.10802 -0.00919 0.00000 0.43138 42 A26 0.04656 -0.01036 -0.00426 0.48265 43 A27 0.00933 0.01402 0.000001000.00000 44 A28 0.10802 0.00919 0.000001000.00000 45 A29 0.04656 0.01036 0.000001000.00000 46 A30 0.00933 -0.01402 0.000001000.00000 47 D1 0.00000 0.20313 0.000001000.00000 48 D2 0.01183 0.20755 0.000001000.00000 49 D3 0.00016 0.21073 0.000001000.00000 50 D4 -0.01183 0.20755 0.000001000.00000 51 D5 0.00000 0.21196 0.000001000.00000 52 D6 -0.01167 0.21515 0.000001000.00000 53 D7 -0.00016 0.21073 0.000001000.00000 54 D8 0.01167 0.21515 0.000001000.00000 55 D9 0.00000 0.21834 0.000001000.00000 56 D10 0.05461 -0.09756 0.000001000.00000 57 D11 0.05254 -0.09652 0.000001000.00000 58 D12 0.16554 -0.08377 0.000001000.00000 59 D13 0.16348 -0.08273 0.000001000.00000 60 D14 -0.01324 -0.08982 0.000001000.00000 61 D15 -0.01531 -0.08877 0.000001000.00000 62 D16 -0.05461 -0.09756 0.000001000.00000 63 D17 -0.05254 -0.09652 0.000001000.00000 64 D18 -0.16554 -0.08377 0.000001000.00000 65 D19 -0.16348 -0.08273 0.000001000.00000 66 D20 0.01324 -0.08982 0.000001000.00000 67 D21 0.01531 -0.08877 0.000001000.00000 68 D22 -0.16554 -0.08377 0.000001000.00000 69 D23 0.01324 -0.08982 0.000001000.00000 70 D24 -0.16348 -0.08273 0.000001000.00000 71 D25 0.01531 -0.08877 0.000001000.00000 72 D26 0.16554 -0.08377 0.000001000.00000 73 D27 -0.01324 -0.08982 0.000001000.00000 74 D28 0.16348 -0.08273 0.000001000.00000 75 D29 -0.01531 -0.08877 0.000001000.00000 76 D30 -0.05461 -0.09756 0.000001000.00000 77 D31 -0.05254 -0.09652 0.000001000.00000 78 D32 0.05461 -0.09756 0.000001000.00000 79 D33 0.05254 -0.09652 0.000001000.00000 80 D34 0.00000 0.20313 0.000001000.00000 81 D35 -0.01183 0.20755 0.000001000.00000 82 D36 -0.00016 0.21073 0.000001000.00000 83 D37 0.01183 0.20755 0.000001000.00000 84 D38 0.00000 0.21196 0.000001000.00000 85 D39 0.01167 0.21515 0.000001000.00000 86 D40 0.00016 0.21073 0.000001000.00000 87 D41 -0.01167 0.21515 0.000001000.00000 88 D42 0.00000 0.21834 0.000001000.00000 RFO step: Lambda0=6.045334607D-03 Lambda=-1.26536005D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00526514 RMS(Int)= 0.00001028 Iteration 2 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 ClnCor: largest displacement from symmetrization is 6.43D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96814 0.00278 0.00000 0.01847 0.01883 3.98697 R2 2.61673 -0.00155 0.00000 -0.00285 -0.00320 2.61353 R3 2.03058 -0.00015 0.00000 -0.00048 -0.00048 2.03010 R4 2.03078 0.00003 0.00000 0.00007 0.00007 2.03085 R5 2.61673 -0.00155 0.00000 -0.00290 -0.00320 2.61353 R6 2.03058 -0.00015 0.00000 -0.00048 -0.00048 2.03010 R7 2.03078 0.00003 0.00000 0.00007 0.00007 2.03085 R8 2.61673 -0.00155 0.00000 -0.00285 -0.00320 2.61353 R9 2.03508 -0.00045 0.00000 0.00023 0.00023 2.03531 R10 2.61673 -0.00155 0.00000 -0.00290 -0.00320 2.61353 R11 2.03508 -0.00045 0.00000 0.00023 0.00023 2.03531 R12 2.03058 -0.00015 0.00000 -0.00048 -0.00048 2.03010 R13 2.03078 0.00003 0.00000 0.00007 0.00007 2.03085 R14 2.03058 -0.00015 0.00000 -0.00048 -0.00048 2.03010 R15 2.03078 0.00003 0.00000 0.00007 0.00007 2.03085 R16 3.96814 0.00278 0.00000 0.01847 0.01883 3.98697 A1 1.81387 0.00022 0.00000 0.00094 0.00083 1.81469 A2 1.76677 0.00023 0.00000 -0.00118 -0.00169 1.76508 A3 1.61378 -0.00070 0.00000 -0.00435 -0.00366 1.61012 A4 2.08406 -0.00018 0.00000 -0.00124 -0.00132 2.08274 A5 2.06911 0.00011 0.00000 0.00221 0.00227 2.07138 A6 1.99478 0.00020 0.00000 0.00154 0.00153 1.99631 A7 1.81387 0.00022 0.00000 0.00079 0.00083 1.81469 A8 1.76677 0.00023 0.00000 -0.00134 -0.00169 1.76508 A9 1.61378 -0.00070 0.00000 -0.00413 -0.00366 1.61012 A10 2.08406 -0.00018 0.00000 -0.00106 -0.00132 2.08274 A11 2.06911 0.00011 0.00000 0.00206 0.00227 2.07138 A12 1.99478 0.00020 0.00000 0.00156 0.00153 1.99631 A13 2.11593 -0.00004 0.00000 -0.00326 -0.00225 2.11368 A14 2.05125 -0.00004 0.00000 0.00278 0.00227 2.05352 A15 2.05125 -0.00004 0.00000 0.00286 0.00227 2.05352 A16 2.11593 -0.00004 0.00000 -0.00326 -0.00225 2.11368 A17 2.05125 -0.00004 0.00000 0.00286 0.00227 2.05352 A18 2.05125 -0.00004 0.00000 0.00278 0.00227 2.05352 A19 2.08406 -0.00018 0.00000 -0.00124 -0.00132 2.08274 A20 2.06911 0.00011 0.00000 0.00221 0.00227 2.07138 A21 1.99478 0.00020 0.00000 0.00154 0.00153 1.99631 A22 2.08406 -0.00018 0.00000 -0.00106 -0.00132 2.08274 A23 2.06911 0.00011 0.00000 0.00206 0.00227 2.07138 A24 1.99478 0.00020 0.00000 0.00156 0.00153 1.99631 A25 1.81387 0.00022 0.00000 0.00094 0.00083 1.81469 A26 1.76677 0.00023 0.00000 -0.00118 -0.00169 1.76508 A27 1.61378 -0.00070 0.00000 -0.00435 -0.00366 1.61012 A28 1.81387 0.00022 0.00000 0.00079 0.00083 1.81469 A29 1.76677 0.00023 0.00000 -0.00134 -0.00169 1.76508 A30 1.61378 -0.00070 0.00000 -0.00413 -0.00366 1.61012 D1 0.00000 0.00000 0.00000 -0.00161 0.00000 0.00000 D2 -2.17123 0.00001 0.00000 -0.00017 0.00186 -2.16937 D3 2.09849 -0.00006 0.00000 -0.00059 0.00140 2.09989 D4 2.17123 -0.00001 0.00000 -0.00312 -0.00186 2.16937 D5 0.00000 0.00000 0.00000 -0.00168 0.00000 0.00000 D6 -2.01346 -0.00007 0.00000 -0.00210 -0.00047 -2.01393 D7 -2.09849 0.00006 0.00000 -0.00275 -0.00140 -2.09989 D8 2.01346 0.00007 0.00000 -0.00131 0.00047 2.01393 D9 0.00000 0.00000 0.00000 -0.00173 0.00000 0.00000 D10 -1.11477 0.00044 0.00000 0.00072 0.00044 -1.11433 D11 1.63862 0.00013 0.00000 0.00822 0.00759 1.64621 D12 -3.06465 0.00009 0.00000 0.00214 0.00261 -3.06203 D13 -0.31125 -0.00022 0.00000 0.00964 0.00976 -0.30149 D14 0.64244 -0.00023 0.00000 -0.00312 -0.00263 0.63981 D15 -2.88736 -0.00054 0.00000 0.00438 0.00452 -2.88284 D16 1.11477 -0.00044 0.00000 0.00083 -0.00044 1.11433 D17 -1.63862 -0.00013 0.00000 -0.00669 -0.00759 -1.64621 D18 3.06465 -0.00009 0.00000 -0.00082 -0.00261 3.06203 D19 0.31125 0.00022 0.00000 -0.00833 -0.00976 0.30149 D20 -0.64244 0.00023 0.00000 0.00454 0.00263 -0.63981 D21 2.88736 0.00054 0.00000 -0.00297 -0.00452 2.88284 D22 -3.06465 0.00009 0.00000 0.00214 0.00261 -3.06203 D23 0.64244 -0.00023 0.00000 -0.00312 -0.00263 0.63981 D24 -0.31125 -0.00022 0.00000 0.00964 0.00976 -0.30149 D25 -2.88736 -0.00054 0.00000 0.00438 0.00452 -2.88284 D26 3.06465 -0.00009 0.00000 -0.00082 -0.00261 3.06203 D27 -0.64244 0.00023 0.00000 0.00454 0.00263 -0.63981 D28 0.31125 0.00022 0.00000 -0.00833 -0.00976 0.30149 D29 2.88736 0.00054 0.00000 -0.00297 -0.00452 2.88284 D30 -1.11477 0.00044 0.00000 0.00072 0.00044 -1.11433 D31 1.63862 0.00013 0.00000 0.00822 0.00759 1.64621 D32 1.11477 -0.00044 0.00000 0.00083 -0.00044 1.11433 D33 -1.63862 -0.00013 0.00000 -0.00669 -0.00759 -1.64621 D34 0.00000 0.00000 0.00000 -0.00161 0.00000 0.00000 D35 -2.17123 0.00001 0.00000 -0.00017 0.00186 -2.16937 D36 2.09849 -0.00006 0.00000 -0.00059 0.00140 2.09989 D37 2.17123 -0.00001 0.00000 -0.00312 -0.00186 2.16937 D38 0.00000 0.00000 0.00000 -0.00168 0.00000 0.00000 D39 -2.01346 -0.00007 0.00000 -0.00210 -0.00047 -2.01393 D40 -2.09849 0.00006 0.00000 -0.00275 -0.00140 -2.09989 D41 2.01346 0.00007 0.00000 -0.00131 0.00047 2.01393 D42 0.00000 0.00000 0.00000 -0.00173 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002776 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.025593 0.001800 NO RMS Displacement 0.005139 0.001200 NO Predicted change in Energy=-6.237735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055367 -0.066105 -0.278532 2 6 0 0.055367 -0.066105 1.831284 3 6 0 1.397145 -0.037265 2.165263 4 6 0 1.397145 -0.037265 -0.612512 5 6 0 2.193489 1.043030 1.831284 6 6 0 2.193489 1.043030 -0.278532 7 1 0 -0.519712 -0.949478 -0.485942 8 1 0 -0.506452 0.849050 -0.320782 9 1 0 -0.519712 -0.949478 2.038694 10 1 0 -0.506452 0.849051 1.873533 11 1 0 1.885276 -0.978254 2.355743 12 1 0 1.885276 -0.978254 -0.802992 13 1 0 3.246851 1.004398 2.038694 14 1 0 1.768917 2.029381 1.873533 15 1 0 3.246851 1.004398 -0.485942 16 1 0 1.768917 2.029381 -0.320782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109816 0.000000 3 C 2.788070 1.383019 0.000000 4 C 1.383019 2.788070 2.777775 0.000000 5 C 3.202041 2.408681 1.383019 2.788070 0.000000 6 C 2.408681 3.202041 2.788070 1.383019 2.109816 7 H 1.074283 2.545703 3.396375 2.126615 4.086696 8 H 1.074679 2.405107 3.254176 2.119987 3.458135 9 H 2.545703 1.074283 2.126615 3.396375 3.372620 10 H 2.405107 1.074679 2.119987 3.254176 2.707230 11 H 3.334665 2.110839 1.077040 3.151867 2.110839 12 H 2.110839 3.334665 3.151867 1.077040 3.334665 13 H 4.086696 3.372620 2.126615 3.396375 1.074283 14 H 3.458135 2.707230 2.119987 3.254176 1.074679 15 H 3.372620 4.086696 3.396375 2.126615 2.545703 16 H 2.707230 3.458135 3.254176 2.119987 2.405107 6 7 8 9 10 6 C 0.000000 7 H 3.372620 0.000000 8 H 2.707230 1.806144 0.000000 9 H 4.086696 2.524636 2.966818 0.000000 10 H 3.458135 2.966818 2.194316 1.806144 0.000000 11 H 3.334665 3.722898 4.027803 2.425967 3.048267 12 H 2.110839 2.425967 3.048267 3.722898 4.027803 13 H 2.545703 4.937450 4.436051 4.243186 3.760146 14 H 2.405107 4.436051 3.374241 3.760146 2.563295 15 H 1.074283 4.243186 3.760146 4.937450 4.436051 16 H 1.074679 3.760146 2.563295 4.436051 3.374241 11 12 13 14 15 11 H 0.000000 12 H 3.158735 0.000000 13 H 2.425967 3.722898 0.000000 14 H 3.048267 4.027803 1.806144 0.000000 15 H 3.722898 2.425967 2.524636 2.966818 0.000000 16 H 4.027803 3.048267 2.966818 2.194316 1.806144 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 -1.204340 1.054908 0.178365 2 6 0 -1.204340 -1.054908 0.178365 3 6 0 0.000000 -1.388887 -0.413889 4 6 0 0.000000 1.388887 -0.413889 5 6 0 1.204340 -1.054908 0.178365 6 6 0 1.204340 1.054908 0.178365 7 1 0 -2.121593 1.262318 -0.340973 8 1 0 -1.281648 1.097158 1.249427 9 1 0 -2.121593 -1.262318 -0.340973 10 1 0 -1.281648 -1.097158 1.249427 11 1 0 0.000000 -1.579367 -1.473951 12 1 0 0.000000 1.579367 -1.473951 13 1 0 2.121593 -1.262318 -0.340973 14 1 0 1.281648 -1.097158 1.249427 15 1 0 2.121593 1.262318 -0.340973 16 1 0 1.281648 1.097158 1.249427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5463315 3.8058545 2.4019388 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 131072 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 229.3962482757 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=4687656. SCF Done: E(RHF) = -231.602600613 A.U. after 9 cycles Convg = 0.2057D-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 -0.000433530 -0.000988205 -0.002727623 2 6 -0.000433530 -0.000988205 0.002727623 3 6 -0.000364344 0.000702360 -0.000088372 4 6 -0.000364344 0.000702360 0.000088372 5 6 0.001057540 -0.000214723 0.002727623 6 6 0.001057540 -0.000214723 -0.002727623 7 1 -0.000138271 0.000063058 -0.000225051 8 1 0.000274144 0.000083333 0.000879727 9 1 -0.000138271 0.000063058 0.000225051 10 1 0.000274144 0.000083333 -0.000879727 11 1 -0.000197611 0.000380942 -0.001086342 12 1 -0.000197611 0.000380942 0.001086342 13 1 0.000028084 0.000149353 0.000225051 14 1 -0.000226012 -0.000176119 -0.000879727 15 1 0.000028084 0.000149353 -0.000225051 16 1 -0.000226012 -0.000176119 0.000879727 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727623 RMS 0.000936895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001485590 RMS 0.000419463 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 --- 0.00515 0.00601 0.01403 0.02067 0.03680 Eigenvalues --- 0.04112 0.04209 0.05357 0.05514 0.06220 Eigenvalues --- 0.06407 0.06494 0.06736 0.06924 0.07176 Eigenvalues --- 0.07893 0.08060 0.08221 0.08293 0.08682 Eigenvalues --- 0.09936 0.10150 0.14894 0.14921 0.16076 Eigenvalues --- 0.16087 0.19296 0.28296 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36063 Eigenvalues --- 0.36092 0.36369 0.38333 0.39341 0.41485 Eigenvalues --- 0.43133 0.468181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D13 D24 D28 D19 R1 1 0.29286 0.29286 -0.29286 -0.29285 0.27886 R16 D11 D31 D33 D17 1 0.27886 0.22293 0.22293 -0.22293 -0.22293 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.57962 0.27886 0.00133 0.00515 2 R2 -0.06450 -0.00585 0.00000 0.00601 3 R3 -0.00417 0.00051 0.00000 0.01403 4 R4 -0.00347 -0.00603 0.00000 0.02067 5 R5 -0.06450 -0.00585 -0.00056 0.03680 6 R6 -0.00417 0.00051 0.00000 0.04112 7 R7 -0.00347 -0.00603 0.00000 0.04209 8 R8 0.06450 -0.00585 0.00000 0.05357 9 R9 0.00000 -0.01079 0.00000 0.05514 10 R10 0.06450 -0.00585 0.00000 0.06220 11 R11 0.00000 -0.01079 -0.00023 0.06407 12 R12 0.00417 0.00051 0.00000 0.06494 13 R13 0.00347 -0.00603 0.00000 0.06736 14 R14 0.00417 0.00051 0.00000 0.06924 15 R15 0.00347 -0.00603 -0.00050 0.07176 16 R16 -0.57962 0.27886 0.00000 0.07893 17 A1 -0.10813 -0.06174 0.00071 0.08060 18 A2 -0.04652 -0.03336 0.00000 0.08221 19 A3 -0.00923 -0.09156 0.00000 0.08293 20 A4 0.04739 0.03076 0.00000 0.08682 21 A5 0.02265 0.03722 0.00000 0.09936 22 A6 0.01964 0.03220 0.00004 0.10150 23 A7 -0.10813 -0.06174 0.00000 0.14894 24 A8 -0.04652 -0.03336 0.00000 0.14921 25 A9 -0.00923 -0.09156 0.00096 0.16076 26 A10 0.04739 0.03076 0.00000 0.16087 27 A11 0.02265 0.03722 0.00000 0.19296 28 A12 0.01964 0.03220 0.00278 0.28296 29 A13 0.00000 0.10778 0.00000 0.36030 30 A14 0.00979 -0.00390 0.00000 0.36030 31 A15 -0.00979 -0.00390 0.00000 0.36030 32 A16 0.00000 0.10778 0.00000 0.36058 33 A17 0.00979 -0.00390 0.00000 0.36058 34 A18 -0.00979 -0.00390 0.00000 0.36058 35 A19 -0.04739 0.03076 -0.00004 0.36063 36 A20 -0.02265 0.03722 -0.00018 0.36092 37 A21 -0.01964 0.03220 0.00000 0.36369 38 A22 -0.04739 0.03076 -0.00196 0.38333 39 A23 -0.02265 0.03722 0.00000 0.39341 40 A24 -0.01964 0.03220 0.00000 0.41485 41 A25 0.10813 -0.06174 0.00000 0.43133 42 A26 0.04652 -0.03336 -0.00031 0.46818 43 A27 0.00923 -0.09156 0.000001000.00000 44 A28 0.10813 -0.06174 0.000001000.00000 45 A29 0.04652 -0.03336 0.000001000.00000 46 A30 0.00923 -0.09156 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.01185 0.00561 0.000001000.00000 49 D3 0.00021 -0.00128 0.000001000.00000 50 D4 -0.01185 -0.00561 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.01164 -0.00690 0.000001000.00000 53 D7 -0.00021 0.00128 0.000001000.00000 54 D8 0.01164 0.00690 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.05480 -0.06756 0.000001000.00000 57 D11 0.05274 0.22293 0.000001000.00000 58 D12 0.16561 0.00236 0.000001000.00000 59 D13 0.16355 0.29286 0.000001000.00000 60 D14 -0.01335 -0.20086 0.000001000.00000 61 D15 -0.01540 0.08964 0.000001000.00000 62 D16 -0.05480 0.06756 0.000001000.00000 63 D17 -0.05274 -0.22293 0.000001000.00000 64 D18 -0.16561 -0.00236 0.000001000.00000 65 D19 -0.16355 -0.29285 0.000001000.00000 66 D20 0.01335 0.20086 0.000001000.00000 67 D21 0.01540 -0.08964 0.000001000.00000 68 D22 -0.16561 0.00236 0.000001000.00000 69 D23 0.01335 -0.20086 0.000001000.00000 70 D24 -0.16355 0.29286 0.000001000.00000 71 D25 0.01540 0.08964 0.000001000.00000 72 D26 0.16561 -0.00236 0.000001000.00000 73 D27 -0.01335 0.20086 0.000001000.00000 74 D28 0.16355 -0.29286 0.000001000.00000 75 D29 -0.01540 -0.08964 0.000001000.00000 76 D30 -0.05480 -0.06756 0.000001000.00000 77 D31 -0.05274 0.22293 0.000001000.00000 78 D32 0.05480 0.06756 0.000001000.00000 79 D33 0.05274 -0.22293 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.01185 0.00561 0.000001000.00000 82 D36 -0.00021 -0.00128 0.000001000.00000 83 D37 0.01185 -0.00561 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.01164 -0.00690 0.000001000.00000 86 D40 0.00021 0.00128 0.000001000.00000 87 D41 -0.01164 0.00690 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=5.469812622D-03 Lambda=-6.22320554D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.145 Iteration 1 RMS(Cart)= 0.04256129 RMS(Int)= 0.00281590 Iteration 2 RMS(Cart)= 0.00252046 RMS(Int)= 0.00179062 Iteration 3 RMS(Cart)= 0.00000581 RMS(Int)= 0.00179062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00179062 ClnCor: largest displacement from symmetrization is 1.03D-06 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98697 0.00149 0.00000 -0.16614 -0.16614 3.82083 R2 2.61353 0.00016 0.00000 0.00362 0.00362 2.61715 R3 2.03010 0.00007 0.00000 -0.00029 -0.00029 2.02981 R4 2.03085 -0.00011 0.00000 0.00358 0.00358 2.03443 R5 2.61353 0.00016 0.00000 0.00362 0.00362 2.61715 R6 2.03010 0.00007 0.00000 -0.00029 -0.00029 2.02981 R7 2.03085 -0.00011 0.00000 0.00358 0.00358 2.03443 R8 2.61353 0.00016 0.00000 0.00362 0.00362 2.61715 R9 2.03531 -0.00061 0.00000 0.00638 0.00638 2.04169 R10 2.61353 0.00016 0.00000 0.00362 0.00362 2.61715 R11 2.03531 -0.00061 0.00000 0.00638 0.00638 2.04169 R12 2.03010 0.00007 0.00000 -0.00029 -0.00029 2.02981 R13 2.03085 -0.00011 0.00000 0.00358 0.00358 2.03443 R14 2.03010 0.00007 0.00000 -0.00029 -0.00029 2.02981 R15 2.03085 -0.00011 0.00000 0.00358 0.00358 2.03443 R16 3.98697 0.00149 0.00000 -0.16614 -0.16614 3.82083 A1 1.81469 -0.00028 0.00000 0.03680 0.03876 1.85345 A2 1.76508 0.00028 0.00000 0.01988 0.01933 1.78442 A3 1.61012 -0.00046 0.00000 0.05442 0.05435 1.66447 A4 2.08274 0.00013 0.00000 -0.01822 -0.02027 2.06247 A5 2.07138 0.00005 0.00000 -0.02222 -0.02514 2.04624 A6 1.99631 0.00007 0.00000 -0.01920 -0.02131 1.97500 A7 1.81469 -0.00028 0.00000 0.03680 0.03876 1.85345 A8 1.76508 0.00028 0.00000 0.01988 0.01933 1.78442 A9 1.61012 -0.00046 0.00000 0.05442 0.05435 1.66447 A10 2.08274 0.00013 0.00000 -0.01822 -0.02027 2.06247 A11 2.07138 0.00005 0.00000 -0.02222 -0.02514 2.04624 A12 1.99631 0.00007 0.00000 -0.01920 -0.02131 1.97500 A13 2.11368 0.00133 0.00000 -0.06427 -0.06829 2.04538 A14 2.05352 -0.00066 0.00000 0.00216 -0.00381 2.04971 A15 2.05352 -0.00066 0.00000 0.00216 -0.00381 2.04971 A16 2.11368 0.00133 0.00000 -0.06427 -0.06829 2.04538 A17 2.05352 -0.00066 0.00000 0.00216 -0.00381 2.04971 A18 2.05352 -0.00066 0.00000 0.00216 -0.00381 2.04971 A19 2.08274 0.00013 0.00000 -0.01822 -0.02027 2.06247 A20 2.07138 0.00005 0.00000 -0.02222 -0.02514 2.04624 A21 1.99631 0.00007 0.00000 -0.01920 -0.02131 1.97500 A22 2.08274 0.00013 0.00000 -0.01822 -0.02027 2.06247 A23 2.07138 0.00005 0.00000 -0.02222 -0.02514 2.04624 A24 1.99631 0.00007 0.00000 -0.01920 -0.02131 1.97500 A25 1.81469 -0.00028 0.00000 0.03680 0.03876 1.85345 A26 1.76508 0.00028 0.00000 0.01988 0.01933 1.78442 A27 1.61012 -0.00046 0.00000 0.05442 0.05435 1.66447 A28 1.81469 -0.00028 0.00000 0.03680 0.03876 1.85345 A29 1.76508 0.00028 0.00000 0.01988 0.01933 1.78442 A30 1.61012 -0.00046 0.00000 0.05442 0.05435 1.66447 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.16937 -0.00015 0.00000 -0.00347 -0.00313 -2.17250 D3 2.09989 -0.00015 0.00000 0.00068 0.00149 2.10138 D4 2.16937 0.00015 0.00000 0.00347 0.00313 2.17250 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.01393 0.00000 0.00000 0.00415 0.00463 -2.00930 D7 -2.09989 0.00015 0.00000 -0.00068 -0.00149 -2.10138 D8 2.01393 0.00000 0.00000 -0.00415 -0.00463 2.00930 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.11433 0.00018 0.00000 0.04025 0.03932 -1.07501 D11 1.64621 0.00004 0.00000 -0.13397 -0.13350 1.51272 D12 -3.06203 -0.00004 0.00000 -0.00148 -0.00181 -3.06384 D13 -0.30149 -0.00018 0.00000 -0.17570 -0.17462 -0.47611 D14 0.63981 -0.00052 0.00000 0.11950 0.11805 0.75786 D15 -2.88284 -0.00066 0.00000 -0.05472 -0.05477 -2.93760 D16 1.11433 -0.00018 0.00000 -0.04025 -0.03932 1.07501 D17 -1.64621 -0.00004 0.00000 0.13397 0.13350 -1.51272 D18 3.06203 0.00004 0.00000 0.00148 0.00181 3.06384 D19 0.30149 0.00018 0.00000 0.17570 0.17462 0.47611 D20 -0.63981 0.00052 0.00000 -0.11950 -0.11805 -0.75786 D21 2.88284 0.00066 0.00000 0.05472 0.05477 2.93760 D22 -3.06203 -0.00004 0.00000 -0.00148 -0.00181 -3.06384 D23 0.63981 -0.00052 0.00000 0.11950 0.11805 0.75786 D24 -0.30149 -0.00018 0.00000 -0.17570 -0.17462 -0.47611 D25 -2.88284 -0.00066 0.00000 -0.05472 -0.05477 -2.93760 D26 3.06203 0.00004 0.00000 0.00148 0.00181 3.06384 D27 -0.63981 0.00052 0.00000 -0.11950 -0.11805 -0.75786 D28 0.30149 0.00018 0.00000 0.17570 0.17462 0.47611 D29 2.88284 0.00066 0.00000 0.05472 0.05477 2.93760 D30 -1.11433 0.00018 0.00000 0.04025 0.03932 -1.07501 D31 1.64621 0.00004 0.00000 -0.13397 -0.13350 1.51272 D32 1.11433 -0.00018 0.00000 -0.04025 -0.03932 1.07501 D33 -1.64621 -0.00004 0.00000 0.13397 0.13350 -1.51272 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.16937 -0.00015 0.00000 -0.00347 -0.00313 -2.17250 D36 2.09989 -0.00015 0.00000 0.00068 0.00149 2.10138 D37 2.16937 0.00015 0.00000 0.00347 0.00313 2.17250 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.01393 0.00000 0.00000 0.00415 0.00463 -2.00930 D40 -2.09989 0.00015 0.00000 -0.00068 -0.00149 -2.10138 D41 2.01393 0.00000 0.00000 -0.00415 -0.00463 2.00930 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001486 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.182825 0.001800 NO RMS Displacement 0.042401 0.001200 NO Predicted change in Energy= 1.863236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074677 -0.054950 -0.234573 2 6 0 0.074677 -0.054950 1.787324 3 6 0 1.404655 -0.051742 2.173589 4 6 0 1.404655 -0.051742 -0.620837 5 6 0 2.173249 1.033668 1.787324 6 6 0 2.173249 1.033668 -0.234573 7 1 0 -0.517422 -0.921733 -0.462289 8 1 0 -0.469947 0.868225 -0.335276 9 1 0 -0.517422 -0.921733 2.015040 10 1 0 -0.469947 0.868225 1.888028 11 1 0 1.900600 -1.007795 2.258996 12 1 0 1.900600 -1.007795 -0.706245 13 1 0 3.222851 1.018505 2.015040 14 1 0 1.732217 2.010581 1.888028 15 1 0 3.222851 1.018505 -0.462289 16 1 0 1.732217 2.010581 -0.335276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.021897 0.000000 3 C 2.751017 1.384937 0.000000 4 C 1.384937 2.751017 2.794426 0.000000 5 C 3.110813 2.364126 1.384937 2.751017 0.000000 6 C 2.364126 3.110813 2.751017 1.384937 2.021897 7 H 1.074127 2.482469 3.376257 2.115751 4.015478 8 H 1.076573 2.377878 3.264181 2.107609 3.394008 9 H 2.482469 1.074127 2.115751 3.376257 3.333940 10 H 2.377878 1.076573 2.107609 3.264181 2.650283 11 H 3.234160 2.112908 1.080414 3.074645 2.112908 12 H 2.112908 3.234160 3.074645 1.080414 3.234160 13 H 4.015478 3.333940 2.115751 3.376257 1.074127 14 H 3.394008 2.650283 2.107609 3.264181 1.076573 15 H 3.333940 4.015478 3.376257 2.115751 2.482469 16 H 2.650283 3.394008 3.264181 2.107609 2.377878 6 7 8 9 10 6 C 0.000000 7 H 3.333940 0.000000 8 H 2.650283 1.795087 0.000000 9 H 4.015478 2.477329 2.954690 0.000000 10 H 3.394008 2.954690 2.223304 1.795087 0.000000 11 H 3.234160 3.641377 3.983616 2.431821 3.045745 12 H 2.112908 2.431821 3.045745 3.641377 3.983616 13 H 2.482469 4.887875 4.379878 4.213569 3.698036 14 H 2.377878 4.379878 3.331304 3.698036 2.480827 15 H 1.074127 4.213569 3.698036 4.887875 4.379878 16 H 1.076573 3.698036 2.480827 4.379878 3.331304 11 12 13 14 15 11 H 0.000000 12 H 2.965241 0.000000 13 H 2.431821 3.641377 0.000000 14 H 3.045745 3.983616 1.795087 0.000000 15 H 3.641377 2.431821 2.477329 2.954690 0.000000 16 H 3.983616 3.045745 2.954690 2.223304 1.795087 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 -1.182063 1.010948 0.182481 2 6 0 -1.182063 -1.010948 0.182481 3 6 0 0.000000 -1.397213 -0.427091 4 6 0 0.000000 1.397213 -0.427091 5 6 0 1.182063 -1.010948 0.182481 6 6 0 1.182063 1.010948 0.182481 7 1 0 -2.106785 1.238665 -0.314293 8 1 0 -1.240414 1.111652 1.252744 9 1 0 -2.106785 -1.238665 -0.314293 10 1 0 -1.240414 -1.111652 1.252744 11 1 0 0.000000 -1.482620 -1.504124 12 1 0 0.000000 1.482620 -1.504124 13 1 0 2.106785 -1.238665 -0.314293 14 1 0 1.240414 -1.111652 1.252744 15 1 0 2.106785 1.238665 -0.314293 16 1 0 1.240414 1.111652 1.252744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6613377 3.9249136 2.4935779 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 131072 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 231.8149070651 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=4687656. SCF Done: E(RHF) = -231.597587971 A.U. after 10 cycles Convg = 0.5742D-08 -V/T = 2.0011 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 -0.009704951 -0.005334658 -0.013575218 2 6 -0.009704951 -0.005334658 0.013575218 3 6 0.000883895 -0.001703918 -0.017577161 4 6 0.000883895 -0.001703918 0.017577161 5 6 0.009950437 0.004861425 0.013575218 6 6 0.009950437 0.004861425 -0.013575218 7 1 -0.001738415 -0.001335639 0.001940069 8 1 0.000233207 0.000101157 0.002959166 9 1 -0.001738415 -0.001335639 -0.001940069 10 1 0.000233207 0.000101157 -0.002959166 11 1 -0.001500254 0.002892098 0.005075155 12 1 -0.001500254 0.002892098 -0.005075156 13 1 0.002093088 0.000651924 -0.001940069 14 1 -0.000217006 -0.000132388 -0.002959166 15 1 0.002093088 0.000651924 0.001940069 16 1 -0.000217006 -0.000132388 0.002959166 ------------------------------------------------------------------- Cartesian Forces: Max 0.017577161 RMS 0.006447409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013233437 RMS 0.003512618 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00600 0.01344 0.01604 0.02248 0.03334 Eigenvalues --- 0.03944 0.04555 0.05371 0.05504 0.06011 Eigenvalues --- 0.06159 0.06620 0.07009 0.07050 0.07194 Eigenvalues --- 0.07994 0.08036 0.08361 0.08361 0.08717 Eigenvalues --- 0.10252 0.10526 0.13746 0.13841 0.16724 Eigenvalues --- 0.16730 0.19284 0.28534 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36068 Eigenvalues --- 0.36104 0.36369 0.38430 0.39344 0.41333 Eigenvalues --- 0.42944 0.478351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D9 D42 D8 D41 D6 1 0.21796 0.21796 0.21467 0.21467 0.21467 D39 D5 D38 D3 D36 1 0.21467 0.21138 0.21138 0.21136 0.21136 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.57883 0.00000 0.00000 0.00600 2 R2 -0.06457 -0.00323 0.00000 0.01344 3 R3 -0.00417 0.00000 0.01007 0.01604 4 R4 -0.00347 0.00000 0.00000 0.02248 5 R5 -0.06457 0.00323 0.00615 0.03334 6 R6 -0.00417 0.00000 0.00000 0.03944 7 R7 -0.00347 0.00000 0.00000 0.04555 8 R8 0.06457 -0.00323 0.00000 0.05371 9 R9 0.00000 0.00000 0.00000 0.05504 10 R10 0.06457 0.00323 0.00000 0.06011 11 R11 0.00000 0.00000 -0.00032 0.06159 12 R12 0.00417 0.00000 0.00000 0.06620 13 R13 0.00347 0.00000 0.00000 0.07009 14 R14 0.00417 0.00000 0.00000 0.07050 15 R15 0.00347 0.00000 0.00107 0.07194 16 R16 -0.57883 0.00000 0.00000 0.07994 17 A1 -0.10799 -0.00951 -0.00210 0.08036 18 A2 -0.04634 -0.00949 0.00000 0.08361 19 A3 -0.01254 0.01337 0.00000 0.08361 20 A4 0.05386 0.01094 0.00000 0.08717 21 A5 0.03077 -0.00852 0.00000 0.10252 22 A6 0.02567 0.00139 -0.00252 0.10526 23 A7 -0.10799 0.00951 0.00000 0.13746 24 A8 -0.04634 0.00949 0.00000 0.13841 25 A9 -0.01254 -0.01337 0.00000 0.16724 26 A10 0.05386 -0.01094 -0.00861 0.16730 27 A11 0.03077 0.00852 0.00000 0.19284 28 A12 0.02567 -0.00139 0.01899 0.28534 29 A13 0.00000 0.00000 0.00000 0.36030 30 A14 0.00884 0.00731 0.00000 0.36030 31 A15 -0.00884 -0.00731 0.00000 0.36030 32 A16 0.00000 0.00000 0.00000 0.36058 33 A17 0.00884 -0.00731 0.00000 0.36058 34 A18 -0.00884 0.00731 0.00000 0.36058 35 A19 -0.05386 0.01094 0.00128 0.36068 36 A20 -0.03077 -0.00852 0.00233 0.36104 37 A21 -0.02567 0.00139 0.00000 0.36369 38 A22 -0.05386 -0.01094 -0.01202 0.38430 39 A23 -0.03077 0.00852 0.00000 0.39344 40 A24 -0.02567 -0.00139 0.00000 0.41333 41 A25 0.10799 -0.00951 0.00000 0.42944 42 A26 0.04634 -0.00949 0.01866 0.47835 43 A27 0.01254 0.01337 0.000001000.00000 44 A28 0.10799 0.00951 0.000001000.00000 45 A29 0.04634 0.00949 0.000001000.00000 46 A30 0.01254 -0.01337 0.000001000.00000 47 D1 0.00000 0.20475 0.000001000.00000 48 D2 0.01181 0.20806 0.000001000.00000 49 D3 -0.00191 0.21136 0.000001000.00000 50 D4 -0.01181 0.20806 0.000001000.00000 51 D5 0.00000 0.21138 0.000001000.00000 52 D6 -0.01371 0.21467 0.000001000.00000 53 D7 0.00191 0.21136 0.000001000.00000 54 D8 0.01371 0.21467 0.000001000.00000 55 D9 0.00000 0.21796 0.000001000.00000 56 D10 0.05799 -0.09715 0.000001000.00000 57 D11 0.05515 -0.09480 0.000001000.00000 58 D12 0.16381 -0.08445 0.000001000.00000 59 D13 0.16097 -0.08210 0.000001000.00000 60 D14 -0.00962 -0.09056 0.000001000.00000 61 D15 -0.01246 -0.08821 0.000001000.00000 62 D16 -0.05799 -0.09715 0.000001000.00000 63 D17 -0.05515 -0.09480 0.000001000.00000 64 D18 -0.16381 -0.08445 0.000001000.00000 65 D19 -0.16097 -0.08210 0.000001000.00000 66 D20 0.00962 -0.09056 0.000001000.00000 67 D21 0.01246 -0.08821 0.000001000.00000 68 D22 -0.16381 -0.08445 0.000001000.00000 69 D23 0.00962 -0.09056 0.000001000.00000 70 D24 -0.16097 -0.08210 0.000001000.00000 71 D25 0.01246 -0.08821 0.000001000.00000 72 D26 0.16381 -0.08445 0.000001000.00000 73 D27 -0.00962 -0.09056 0.000001000.00000 74 D28 0.16097 -0.08210 0.000001000.00000 75 D29 -0.01246 -0.08821 0.000001000.00000 76 D30 -0.05799 -0.09715 0.000001000.00000 77 D31 -0.05515 -0.09480 0.000001000.00000 78 D32 0.05799 -0.09715 0.000001000.00000 79 D33 0.05515 -0.09480 0.000001000.00000 80 D34 0.00000 0.20475 0.000001000.00000 81 D35 -0.01181 0.20806 0.000001000.00000 82 D36 0.00191 0.21136 0.000001000.00000 83 D37 0.01181 0.20806 0.000001000.00000 84 D38 0.00000 0.21138 0.000001000.00000 85 D39 0.01371 0.21467 0.000001000.00000 86 D40 -0.00191 0.21136 0.000001000.00000 87 D41 -0.01371 0.21467 0.000001000.00000 88 D42 0.00000 0.21796 0.000001000.00000 RFO step: Lambda0=6.003261391D-03 Lambda=-8.00893943D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03588800 RMS(Int)= 0.00177244 Iteration 2 RMS(Cart)= 0.00171092 RMS(Int)= 0.00111703 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00111703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111703 ClnCor: largest displacement from symmetrization is 2.73D-02 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82083 0.00242 0.00000 0.12541 0.12695 3.94778 R2 2.61715 0.00904 0.00000 0.00249 0.00094 2.61809 R3 2.02981 0.00162 0.00000 0.00130 0.00130 2.03111 R4 2.03443 -0.00031 0.00000 -0.00294 -0.00294 2.03149 R5 2.61715 0.00904 0.00000 0.00227 0.00094 2.61809 R6 2.02981 0.00162 0.00000 0.00130 0.00130 2.03111 R7 2.03443 -0.00031 0.00000 -0.00294 -0.00294 2.03149 R8 2.61715 0.00904 0.00000 0.00249 0.00094 2.61809 R9 2.04169 -0.00285 0.00000 -0.00672 -0.00672 2.03496 R10 2.61715 0.00904 0.00000 0.00227 0.00094 2.61809 R11 2.04169 -0.00285 0.00000 -0.00672 -0.00672 2.03496 R12 2.02981 0.00162 0.00000 0.00130 0.00130 2.03111 R13 2.03443 -0.00031 0.00000 -0.00294 -0.00294 2.03149 R14 2.02981 0.00162 0.00000 0.00130 0.00130 2.03111 R15 2.03443 -0.00031 0.00000 -0.00294 -0.00294 2.03149 R16 3.82083 0.00242 0.00000 0.12541 0.12695 3.94778 A1 1.85345 -0.00413 0.00000 -0.03259 -0.03164 1.82180 A2 1.78442 0.00069 0.00000 -0.01239 -0.01481 1.76961 A3 1.66447 -0.00118 0.00000 -0.04520 -0.04228 1.62219 A4 2.06247 0.00218 0.00000 0.01948 0.01785 2.08032 A5 2.04624 0.00107 0.00000 0.02190 0.02015 2.06639 A6 1.97500 -0.00025 0.00000 0.01691 0.01562 1.99062 A7 1.85345 -0.00413 0.00000 -0.03323 -0.03164 1.82180 A8 1.78442 0.00069 0.00000 -0.01303 -0.01481 1.76961 A9 1.66447 -0.00118 0.00000 -0.04430 -0.04228 1.62219 A10 2.06247 0.00218 0.00000 0.02022 0.01785 2.08032 A11 2.04624 0.00107 0.00000 0.02133 0.02015 2.06639 A12 1.97500 -0.00025 0.00000 0.01701 0.01562 1.99062 A13 2.04538 0.01323 0.00000 0.06698 0.06869 2.11407 A14 2.04971 -0.00526 0.00000 0.00113 -0.00450 2.04521 A15 2.04971 -0.00526 0.00000 0.00162 -0.00450 2.04521 A16 2.04538 0.01323 0.00000 0.06698 0.06869 2.11407 A17 2.04971 -0.00526 0.00000 0.00162 -0.00450 2.04521 A18 2.04971 -0.00526 0.00000 0.00113 -0.00450 2.04521 A19 2.06247 0.00218 0.00000 0.01948 0.01785 2.08032 A20 2.04624 0.00107 0.00000 0.02190 0.02015 2.06639 A21 1.97500 -0.00025 0.00000 0.01691 0.01562 1.99062 A22 2.06247 0.00218 0.00000 0.02022 0.01785 2.08032 A23 2.04624 0.00107 0.00000 0.02133 0.02015 2.06639 A24 1.97500 -0.00025 0.00000 0.01701 0.01562 1.99062 A25 1.85345 -0.00413 0.00000 -0.03259 -0.03164 1.82180 A26 1.78442 0.00069 0.00000 -0.01239 -0.01481 1.76961 A27 1.66447 -0.00118 0.00000 -0.04520 -0.04228 1.62219 A28 1.85345 -0.00413 0.00000 -0.03323 -0.03164 1.82180 A29 1.78442 0.00069 0.00000 -0.01303 -0.01481 1.76961 A30 1.66447 -0.00118 0.00000 -0.04430 -0.04228 1.62219 D1 0.00000 0.00000 0.00000 -0.00688 0.00000 0.00000 D2 -2.17250 -0.00091 0.00000 -0.00802 0.00089 -2.17162 D3 2.10138 -0.00046 0.00000 -0.01053 -0.00145 2.09993 D4 2.17250 0.00091 0.00000 -0.00596 -0.00089 2.17162 D5 0.00000 0.00000 0.00000 -0.00710 0.00000 0.00000 D6 -2.00930 0.00045 0.00000 -0.00961 -0.00234 -2.01164 D7 -2.10138 0.00046 0.00000 -0.00368 0.00145 -2.09993 D8 2.00930 -0.00045 0.00000 -0.00482 0.00234 2.01164 D9 0.00000 0.00000 0.00000 -0.00732 0.00000 0.00000 D10 -1.07501 -0.00030 0.00000 -0.02246 -0.02410 -1.09911 D11 1.51272 0.00298 0.00000 0.10466 0.10228 1.61499 D12 -3.06384 0.00058 0.00000 0.00567 0.00756 -3.05628 D13 -0.47611 0.00386 0.00000 0.13279 0.13393 -0.34218 D14 0.75786 -0.00378 0.00000 -0.08732 -0.08593 0.67193 D15 -2.93760 -0.00050 0.00000 0.03980 0.04045 -2.89716 D16 1.07501 0.00030 0.00000 0.02899 0.02410 1.09911 D17 -1.51272 -0.00298 0.00000 -0.09829 -0.10228 -1.61499 D18 3.06384 -0.00058 0.00000 0.00001 -0.00756 3.05628 D19 0.47611 -0.00386 0.00000 -0.12727 -0.13393 0.34218 D20 -0.75786 0.00378 0.00000 0.09341 0.08593 -0.67193 D21 2.93760 0.00050 0.00000 -0.03387 -0.04045 2.89716 D22 -3.06384 0.00058 0.00000 0.00567 0.00756 -3.05628 D23 0.75786 -0.00378 0.00000 -0.08732 -0.08593 0.67193 D24 -0.47611 0.00386 0.00000 0.13279 0.13393 -0.34218 D25 -2.93760 -0.00050 0.00000 0.03980 0.04045 -2.89716 D26 3.06384 -0.00058 0.00000 0.00001 -0.00756 3.05628 D27 -0.75786 0.00378 0.00000 0.09341 0.08593 -0.67193 D28 0.47611 -0.00386 0.00000 -0.12727 -0.13393 0.34218 D29 2.93760 0.00050 0.00000 -0.03387 -0.04045 2.89716 D30 -1.07501 -0.00030 0.00000 -0.02246 -0.02410 -1.09911 D31 1.51272 0.00298 0.00000 0.10466 0.10228 1.61499 D32 1.07501 0.00030 0.00000 0.02899 0.02410 1.09911 D33 -1.51272 -0.00298 0.00000 -0.09829 -0.10228 -1.61499 D34 0.00000 0.00000 0.00000 -0.00688 0.00000 0.00000 D35 -2.17250 -0.00091 0.00000 -0.00802 0.00089 -2.17162 D36 2.10138 -0.00046 0.00000 -0.01053 -0.00145 2.09993 D37 2.17250 0.00091 0.00000 -0.00596 -0.00089 2.17162 D38 0.00000 0.00000 0.00000 -0.00710 0.00000 0.00000 D39 -2.00930 0.00045 0.00000 -0.00961 -0.00234 -2.01164 D40 -2.10138 0.00046 0.00000 -0.00368 0.00145 -2.09993 D41 2.00930 -0.00045 0.00000 -0.00482 0.00234 2.01164 D42 0.00000 0.00000 0.00000 -0.00732 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013233 0.000450 NO RMS Force 0.003513 0.000300 NO Maximum Displacement 0.130789 0.001800 NO RMS Displacement 0.037381 0.001200 NO Predicted change in Energy=-4.843341D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055036 -0.070322 -0.268161 2 6 0 0.055036 -0.070322 1.820913 3 6 0 1.396621 -0.036253 2.165026 4 6 0 1.396621 -0.036253 -0.612275 5 6 0 2.197127 1.040872 1.820912 6 6 0 2.197127 1.040871 -0.268161 7 1 0 -0.518354 -0.954284 -0.480447 8 1 0 -0.510248 0.842401 -0.323386 9 1 0 -0.518354 -0.954284 2.033199 10 1 0 -0.510248 0.842401 1.876137 11 1 0 1.886758 -0.981111 2.328207 12 1 0 1.886758 -0.981111 -0.775455 13 1 0 3.249998 1.000520 2.033199 14 1 0 1.776539 2.028655 1.876137 15 1 0 3.249998 1.000520 -0.480447 16 1 0 1.776539 2.028655 -0.323386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.089074 0.000000 3 C 2.778743 1.385433 0.000000 4 C 1.385433 2.778743 2.777301 0.000000 5 C 3.191791 2.413152 1.385433 2.778743 0.000000 6 C 2.413152 3.191791 2.778743 1.385433 2.089074 7 H 1.074817 2.531091 3.392409 2.127742 4.080532 8 H 1.075016 2.398046 3.255822 2.119349 3.459377 9 H 2.531091 1.074817 2.127742 3.392409 3.376322 10 H 2.398046 1.075016 2.119349 3.255822 2.715202 11 H 3.305430 2.107626 1.076856 3.127207 2.107626 12 H 2.107626 3.305430 3.127207 1.076856 3.305430 13 H 4.080532 3.376322 2.127742 3.392409 1.074817 14 H 3.459377 2.715202 2.119349 3.255822 1.075016 15 H 3.376322 4.080532 3.392409 2.127742 2.531091 16 H 2.715202 3.459377 3.255822 2.119349 2.398046 6 7 8 9 10 6 C 0.000000 7 H 3.376322 0.000000 8 H 2.715202 1.803556 0.000000 9 H 4.080532 2.513646 2.963382 0.000000 10 H 3.459377 2.963382 2.199522 1.803556 0.000000 11 H 3.305430 3.697813 4.012702 2.423285 3.045522 12 H 2.107626 2.423285 3.045522 3.697813 4.012702 13 H 2.531091 4.933574 4.440489 4.245202 3.766846 14 H 2.398046 4.440489 3.387402 3.766846 2.576158 15 H 1.074817 4.245202 3.766846 4.933574 4.440489 16 H 1.075016 3.766846 2.576158 4.440489 3.387402 11 12 13 14 15 11 H 0.000000 12 H 3.103662 0.000000 13 H 2.423285 3.697813 0.000000 14 H 3.045522 4.012702 1.803556 0.000000 15 H 3.697813 2.423285 2.513646 2.963382 0.000000 16 H 4.012702 3.045522 2.963382 2.199522 1.803556 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 -1.206576 1.044537 0.177277 2 6 0 -1.206576 -1.044537 0.177277 3 6 0 0.000000 -1.388651 -0.410246 4 6 0 0.000000 1.388651 -0.410246 5 6 0 1.206576 -1.044537 0.177277 6 6 0 1.206576 1.044537 0.177277 7 1 0 -2.122601 1.256823 -0.343362 8 1 0 -1.288079 1.099761 1.247775 9 1 0 -2.122601 -1.256823 -0.343362 10 1 0 -1.288079 -1.099761 1.247775 11 1 0 0.000000 -1.551831 -1.474666 12 1 0 0.000000 1.551831 -1.474666 13 1 0 2.122601 -1.256823 -0.343362 14 1 0 1.288079 -1.099761 1.247775 15 1 0 2.122601 1.256823 -0.343362 16 1 0 1.288079 1.099761 1.247775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5362735 3.8453413 2.4125435 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 131072 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 229.6713141459 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) (A1) (A2) (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) (A2) (B2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A2) (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=4687656. SCF Done: E(RHF) = -231.602288841 A.U. after 10 cycles Convg = 0.5964D-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 -0.000004098 0.000229184 -0.005115266 2 6 -0.000004098 0.000229184 0.005115266 3 6 0.000272148 -0.000524630 -0.003910369 4 6 0.000272148 -0.000524630 0.003910369 5 6 -0.000184997 0.000135344 0.005115266 6 6 -0.000184997 0.000135343 -0.005115266 7 1 0.000273999 -0.000001689 0.000171787 8 1 0.000208328 0.000222582 0.001285507 9 1 0.000273999 -0.000001689 -0.000171787 10 1 0.000208328 0.000222582 -0.001285507 11 1 -0.000107013 0.000206294 0.000658686 12 1 -0.000107013 0.000206294 -0.000658686 13 1 -0.000156423 -0.000224967 -0.000171787 14 1 -0.000301943 -0.000042117 -0.001285507 15 1 -0.000156423 -0.000224967 0.000171787 16 1 -0.000301943 -0.000042117 0.001285507 ------------------------------------------------------------------- Cartesian Forces: Max 0.005115266 RMS 0.001735239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002032131 RMS 0.000510420 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 --- 0.00603 0.01393 0.01703 0.02104 0.03114 Eigenvalues --- 0.04086 0.04254 0.05381 0.05508 0.06078 Eigenvalues --- 0.06169 0.06522 0.06809 0.06931 0.06949 Eigenvalues --- 0.07737 0.07904 0.08236 0.08296 0.08677 Eigenvalues --- 0.10000 0.10205 0.14660 0.14703 0.16203 Eigenvalues --- 0.16222 0.19383 0.26335 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36067 Eigenvalues --- 0.36110 0.36369 0.37846 0.39310 0.41505 Eigenvalues --- 0.43110 0.478491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D9 D42 D8 D41 D6 1 0.21819 0.21819 0.21502 0.21502 0.21502 D39 D5 D38 D3 D36 1 0.21502 0.21186 0.21186 0.21084 0.21084 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.58007 0.00000 0.00000 0.00603 2 R2 -0.06437 -0.00307 0.00000 0.01393 3 R3 -0.00417 0.00000 0.00368 0.01703 4 R4 -0.00347 0.00000 0.00000 0.02104 5 R5 -0.06437 0.00307 -0.00132 0.03114 6 R6 -0.00417 0.00000 0.00000 0.04086 7 R7 -0.00347 0.00000 0.00000 0.04254 8 R8 0.06437 -0.00307 0.00000 0.05381 9 R9 0.00000 0.00000 0.00000 0.05508 10 R10 0.06437 0.00307 -0.00024 0.06078 11 R11 0.00000 0.00000 0.00000 0.06169 12 R12 0.00417 0.00000 0.00000 0.06522 13 R13 0.00347 0.00000 0.00000 0.06809 14 R14 0.00417 0.00000 -0.00081 0.06931 15 R15 0.00347 0.00000 0.00000 0.06949 16 R16 -0.58007 0.00000 0.00073 0.07737 17 A1 -0.10806 -0.00908 0.00000 0.07904 18 A2 -0.04702 -0.01024 0.00000 0.08236 19 A3 -0.00930 0.01389 0.00000 0.08296 20 A4 0.04881 0.01130 0.00000 0.08677 21 A5 0.02439 -0.00949 0.00000 0.10000 22 A6 0.02087 0.00125 -0.00057 0.10205 23 A7 -0.10806 0.00908 0.00000 0.14660 24 A8 -0.04702 0.01024 0.00000 0.14703 25 A9 -0.00930 -0.01389 0.00000 0.16203 26 A10 0.04881 -0.01130 0.00149 0.16222 27 A11 0.02439 0.00949 0.00000 0.19383 28 A12 0.02087 -0.00125 0.00078 0.26335 29 A13 0.00000 0.00000 0.00000 0.36030 30 A14 0.00916 0.00537 0.00000 0.36030 31 A15 -0.00916 -0.00537 0.00000 0.36030 32 A16 0.00000 0.00000 0.00000 0.36058 33 A17 0.00916 -0.00537 0.00000 0.36058 34 A18 -0.00916 0.00537 0.00000 0.36058 35 A19 -0.04881 0.01130 -0.00005 0.36067 36 A20 -0.02439 -0.00949 -0.00026 0.36110 37 A21 -0.02087 0.00125 0.00000 0.36369 38 A22 -0.04881 -0.01130 -0.00038 0.37846 39 A23 -0.02439 0.00949 0.00000 0.39310 40 A24 -0.02087 -0.00125 0.00000 0.41505 41 A25 0.10806 -0.00908 0.00000 0.43110 42 A26 0.04702 -0.01024 -0.00173 0.47849 43 A27 0.00930 0.01389 0.000001000.00000 44 A28 0.10806 0.00908 0.000001000.00000 45 A29 0.04702 0.01024 0.000001000.00000 46 A30 0.00930 -0.01389 0.000001000.00000 47 D1 0.00000 0.20348 0.000001000.00000 48 D2 0.01209 0.20767 0.000001000.00000 49 D3 0.00001 0.21084 0.000001000.00000 50 D4 -0.01209 0.20767 0.000001000.00000 51 D5 0.00000 0.21186 0.000001000.00000 52 D6 -0.01208 0.21502 0.000001000.00000 53 D7 -0.00001 0.21084 0.000001000.00000 54 D8 0.01208 0.21502 0.000001000.00000 55 D9 0.00000 0.21819 0.000001000.00000 56 D10 0.05432 -0.09750 0.000001000.00000 57 D11 0.05218 -0.09625 0.000001000.00000 58 D12 0.16501 -0.08396 0.000001000.00000 59 D13 0.16287 -0.08271 0.000001000.00000 60 D14 -0.01297 -0.08990 0.000001000.00000 61 D15 -0.01512 -0.08864 0.000001000.00000 62 D16 -0.05432 -0.09750 0.000001000.00000 63 D17 -0.05218 -0.09625 0.000001000.00000 64 D18 -0.16501 -0.08396 0.000001000.00000 65 D19 -0.16287 -0.08271 0.000001000.00000 66 D20 0.01297 -0.08990 0.000001000.00000 67 D21 0.01512 -0.08864 0.000001000.00000 68 D22 -0.16501 -0.08396 0.000001000.00000 69 D23 0.01297 -0.08990 0.000001000.00000 70 D24 -0.16287 -0.08271 0.000001000.00000 71 D25 0.01512 -0.08864 0.000001000.00000 72 D26 0.16501 -0.08396 0.000001000.00000 73 D27 -0.01297 -0.08990 0.000001000.00000 74 D28 0.16287 -0.08271 0.000001000.00000 75 D29 -0.01512 -0.08864 0.000001000.00000 76 D30 -0.05432 -0.09750 0.000001000.00000 77 D31 -0.05218 -0.09625 0.000001000.00000 78 D32 0.05432 -0.09750 0.000001000.00000 79 D33 0.05218 -0.09625 0.000001000.00000 80 D34 0.00000 0.20348 0.000001000.00000 81 D35 -0.01209 0.20767 0.000001000.00000 82 D36 -0.00001 0.21084 0.000001000.00000 83 D37 0.01209 0.20767 0.000001000.00000 84 D38 0.00000 0.21186 0.000001000.00000 85 D39 0.01208 0.21502 0.000001000.00000 86 D40 0.00001 0.21084 0.000001000.00000 87 D41 -0.01208 0.21502 0.000001000.00000 88 D42 0.00000 0.21819 0.000001000.00000 RFO step: Lambda0=6.033791290D-03 Lambda=-8.56035618D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01312516 RMS(Int)= 0.00025249 Iteration 2 RMS(Cart)= 0.00020094 RMS(Int)= 0.00018427 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018427 ClnCor: largest displacement from symmetrization is 9.71D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94778 0.00203 0.00000 0.07613 0.07669 4.02447 R2 2.61809 -0.00088 0.00000 -0.00862 -0.00915 2.60894 R3 2.03111 -0.00018 0.00000 -0.00190 -0.00190 2.02921 R4 2.03149 0.00001 0.00000 -0.00138 -0.00138 2.03011 R5 2.61809 -0.00088 0.00000 -0.00869 -0.00915 2.60894 R6 2.03111 -0.00018 0.00000 -0.00190 -0.00190 2.02921 R7 2.03149 0.00001 0.00000 -0.00138 -0.00138 2.03011 R8 2.61809 -0.00088 0.00000 -0.00862 -0.00915 2.60894 R9 2.03496 -0.00013 0.00000 -0.00017 -0.00017 2.03479 R10 2.61809 -0.00088 0.00000 -0.00869 -0.00915 2.60894 R11 2.03496 -0.00013 0.00000 -0.00017 -0.00017 2.03479 R12 2.03111 -0.00018 0.00000 -0.00190 -0.00190 2.02921 R13 2.03149 0.00001 0.00000 -0.00138 -0.00138 2.03011 R14 2.03111 -0.00018 0.00000 -0.00190 -0.00190 2.02921 R15 2.03149 0.00001 0.00000 -0.00138 -0.00138 2.03011 R16 3.94778 0.00203 0.00000 0.07613 0.07669 4.02447 A1 1.82180 -0.00012 0.00000 -0.01179 -0.01189 1.80992 A2 1.76961 0.00009 0.00000 -0.00965 -0.01041 1.75920 A3 1.62219 -0.00082 0.00000 -0.02147 -0.02040 1.60179 A4 2.08032 -0.00001 0.00000 0.00501 0.00463 2.08495 A5 2.06639 0.00025 0.00000 0.00860 0.00831 2.07471 A6 1.99062 0.00023 0.00000 0.01056 0.01022 2.00084 A7 1.82180 -0.00012 0.00000 -0.01200 -0.01189 1.80992 A8 1.76961 0.00009 0.00000 -0.00990 -0.01041 1.75920 A9 1.62219 -0.00082 0.00000 -0.02114 -0.02040 1.60179 A10 2.08032 -0.00001 0.00000 0.00529 0.00463 2.08495 A11 2.06639 0.00025 0.00000 0.00837 0.00831 2.07471 A12 1.99062 0.00023 0.00000 0.01059 0.01022 2.00084 A13 2.11407 0.00016 0.00000 0.00416 0.00525 2.11932 A14 2.04521 0.00005 0.00000 0.00844 0.00717 2.05238 A15 2.04521 0.00005 0.00000 0.00857 0.00717 2.05238 A16 2.11407 0.00016 0.00000 0.00416 0.00525 2.11932 A17 2.04521 0.00005 0.00000 0.00857 0.00717 2.05238 A18 2.04521 0.00005 0.00000 0.00844 0.00717 2.05238 A19 2.08032 -0.00001 0.00000 0.00501 0.00463 2.08495 A20 2.06639 0.00025 0.00000 0.00860 0.00831 2.07471 A21 1.99062 0.00023 0.00000 0.01056 0.01022 2.00084 A22 2.08032 -0.00001 0.00000 0.00529 0.00463 2.08495 A23 2.06639 0.00025 0.00000 0.00837 0.00831 2.07471 A24 1.99062 0.00023 0.00000 0.01059 0.01022 2.00084 A25 1.82180 -0.00012 0.00000 -0.01179 -0.01189 1.80992 A26 1.76961 0.00009 0.00000 -0.00965 -0.01041 1.75920 A27 1.62219 -0.00082 0.00000 -0.02147 -0.02040 1.60179 A28 1.82180 -0.00012 0.00000 -0.01200 -0.01189 1.80992 A29 1.76961 0.00009 0.00000 -0.00990 -0.01041 1.75920 A30 1.62219 -0.00082 0.00000 -0.02114 -0.02040 1.60179 D1 0.00000 0.00000 0.00000 -0.00243 0.00000 0.00000 D2 -2.17162 0.00002 0.00000 0.00116 0.00426 -2.16736 D3 2.09993 -0.00003 0.00000 -0.00304 0.00001 2.09994 D4 2.17162 -0.00002 0.00000 -0.00613 -0.00426 2.16736 D5 0.00000 0.00000 0.00000 -0.00253 0.00000 0.00000 D6 -2.01164 -0.00005 0.00000 -0.00673 -0.00424 -2.01589 D7 -2.09993 0.00003 0.00000 -0.00200 -0.00001 -2.09994 D8 2.01164 0.00005 0.00000 0.00159 0.00424 2.01589 D9 0.00000 0.00000 0.00000 -0.00261 0.00000 0.00000 D10 -1.09911 -0.00015 0.00000 -0.02157 -0.02201 -1.12112 D11 1.61499 0.00054 0.00000 0.03501 0.03411 1.64910 D12 -3.05628 -0.00018 0.00000 -0.00368 -0.00294 -3.05923 D13 -0.34218 0.00051 0.00000 0.05290 0.05318 -0.28900 D14 0.67193 -0.00111 0.00000 -0.05117 -0.05056 0.62136 D15 -2.89716 -0.00042 0.00000 0.00541 0.00556 -2.89160 D16 1.09911 0.00015 0.00000 0.02390 0.02201 1.12112 D17 -1.61499 -0.00054 0.00000 -0.03271 -0.03411 -1.64910 D18 3.05628 0.00018 0.00000 0.00569 0.00294 3.05923 D19 0.34218 -0.00051 0.00000 -0.05092 -0.05318 0.28900 D20 -0.67193 0.00111 0.00000 0.05332 0.05056 -0.62136 D21 2.89716 0.00042 0.00000 -0.00329 -0.00556 2.89160 D22 -3.05628 -0.00018 0.00000 -0.00368 -0.00294 -3.05923 D23 0.67193 -0.00111 0.00000 -0.05117 -0.05056 0.62136 D24 -0.34218 0.00051 0.00000 0.05290 0.05318 -0.28900 D25 -2.89716 -0.00042 0.00000 0.00541 0.00556 -2.89160 D26 3.05628 0.00018 0.00000 0.00569 0.00294 3.05923 D27 -0.67193 0.00111 0.00000 0.05332 0.05056 -0.62136 D28 0.34218 -0.00051 0.00000 -0.05092 -0.05318 0.28900 D29 2.89716 0.00042 0.00000 -0.00329 -0.00556 2.89160 D30 -1.09911 -0.00015 0.00000 -0.02157 -0.02201 -1.12112 D31 1.61499 0.00054 0.00000 0.03501 0.03411 1.64910 D32 1.09911 0.00015 0.00000 0.02390 0.02201 1.12112 D33 -1.61499 -0.00054 0.00000 -0.03271 -0.03411 -1.64910 D34 0.00000 0.00000 0.00000 -0.00243 0.00000 0.00000 D35 -2.17162 0.00002 0.00000 0.00116 0.00426 -2.16736 D36 2.09993 -0.00003 0.00000 -0.00304 0.00001 2.09994 D37 2.17162 -0.00002 0.00000 -0.00613 -0.00426 2.16736 D38 0.00000 0.00000 0.00000 -0.00253 0.00000 0.00000 D39 -2.01164 -0.00005 0.00000 -0.00673 -0.00424 -2.01589 D40 -2.09993 0.00003 0.00000 -0.00200 -0.00001 -2.09994 D41 2.01164 0.00005 0.00000 0.00159 0.00424 2.01589 D42 0.00000 0.00000 0.00000 -0.00261 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002032 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.057901 0.001800 NO RMS Displacement 0.012922 0.001200 NO Predicted change in Energy=-4.429220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057500 -0.069769 -0.288452 2 6 0 0.057500 -0.069769 1.841204 3 6 0 1.398473 -0.039824 2.168196 4 6 0 1.398473 -0.039824 -0.615445 5 6 0 2.195257 1.039176 1.841204 6 6 0 2.195257 1.039176 -0.288452 7 1 0 -0.515468 -0.955396 -0.489570 8 1 0 -0.505091 0.844820 -0.321747 9 1 0 -0.515468 -0.955396 2.042322 10 1 0 -0.505091 0.844820 1.874499 11 1 0 1.886460 -0.980537 2.358847 12 1 0 1.886460 -0.980537 -0.806095 13 1 0 3.249245 0.997521 2.042322 14 1 0 1.771591 2.025832 1.874499 15 1 0 3.249245 0.997521 -0.489570 16 1 0 1.771591 2.025832 -0.321747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.129656 0.000000 3 C 2.798969 1.380590 0.000000 4 C 1.380590 2.798969 2.783641 0.000000 5 C 3.214840 2.408270 1.380590 2.798969 0.000000 6 C 2.408270 3.214840 2.798969 1.380590 2.129656 7 H 1.073814 2.558346 3.400760 2.125391 4.093758 8 H 1.074286 2.414816 3.256681 2.119530 3.465257 9 H 2.558346 1.073814 2.125391 3.400760 3.371468 10 H 2.414816 1.074286 2.119530 3.256681 2.707537 11 H 3.344067 2.107736 1.076764 3.157449 2.107736 12 H 2.107736 3.344067 3.157449 1.076764 3.344067 13 H 4.093758 3.371468 2.125391 3.400760 1.073814 14 H 3.465257 2.707537 2.119530 3.256681 1.074286 15 H 3.371468 4.093758 3.400760 2.125391 2.558346 16 H 2.707537 3.465257 3.256681 2.119530 2.414816 6 7 8 9 10 6 C 0.000000 7 H 3.371468 0.000000 8 H 2.707537 1.808052 0.000000 9 H 4.093758 2.531892 2.971483 0.000000 10 H 3.465257 2.971483 2.196246 1.808052 0.000000 11 H 3.344067 3.726040 4.029520 2.422825 3.047300 12 H 2.107736 2.422825 3.047300 3.726040 4.029520 13 H 2.558346 4.939375 4.439277 4.241103 3.761186 14 H 2.414816 4.439277 3.376620 3.761186 2.564774 15 H 1.073814 4.241103 3.761186 4.939375 4.439277 16 H 1.074286 3.761186 2.564774 4.439277 3.376620 11 12 13 14 15 11 H 0.000000 12 H 3.164942 0.000000 13 H 2.422825 3.726040 0.000000 14 H 3.047300 4.029520 1.808052 0.000000 15 H 3.726040 2.422825 2.531892 2.971483 0.000000 16 H 4.029520 3.047300 2.971483 2.196246 1.808052 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 -1.204135 1.064828 0.178211 2 6 0 -1.204135 -1.064828 0.178211 3 6 0 0.000000 -1.391820 -0.412691 4 6 0 0.000000 1.391820 -0.412691 5 6 0 1.204135 -1.064828 0.178211 6 6 0 1.204135 1.064828 0.178211 7 1 0 -2.120551 1.265946 -0.344100 8 1 0 -1.282387 1.098123 1.249126 9 1 0 -2.120551 -1.265946 -0.344100 10 1 0 -1.282387 -1.098123 1.249126 11 1 0 0.000000 -1.582471 -1.472442 12 1 0 0.000000 1.582471 -1.472442 13 1 0 2.120551 -1.265946 -0.344100 14 1 0 1.282387 -1.098123 1.249126 15 1 0 2.120551 1.265946 -0.344100 16 1 0 1.282387 1.098123 1.249126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5489303 3.7706220 2.3879063 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 131072 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 229.0992612770 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) (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=4687656. SCF Done: E(RHF) = -231.602714461 A.U. after 9 cycles Convg = 0.8552D-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 -0.001491580 -0.000831641 -0.000657254 2 6 -0.001491580 -0.000831641 0.000657254 3 6 0.000306717 -0.000591270 0.000283672 4 6 0.000306717 -0.000591270 -0.000283672 5 6 0.001538909 0.000740403 0.000657254 6 6 0.001538909 0.000740403 -0.000657254 7 1 -0.000381327 0.000080486 -0.000519627 8 1 0.000071204 0.000095499 0.000583668 9 1 -0.000381327 0.000080486 0.000519627 10 1 0.000071204 0.000095499 -0.000583668 11 1 -0.000078664 0.000151643 -0.000986149 12 1 -0.000078664 0.000151643 0.000986149 13 1 0.000153820 0.000358089 0.000519627 14 1 -0.000119079 -0.000003209 -0.000583668 15 1 0.000153820 0.000358089 -0.000519627 16 1 -0.000119079 -0.000003209 0.000583668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001538909 RMS 0.000638233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001681032 RMS 0.000473826 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00599 0.01413 0.01723 0.02059 0.02404 Eigenvalues --- 0.04134 0.04174 0.05336 0.05512 0.06124 Eigenvalues --- 0.06259 0.06461 0.06681 0.06821 0.06905 Eigenvalues --- 0.07661 0.07897 0.08221 0.08296 0.08686 Eigenvalues --- 0.09878 0.10108 0.14954 0.14977 0.15433 Eigenvalues --- 0.16002 0.19277 0.24535 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36067 Eigenvalues --- 0.36109 0.36369 0.37579 0.39374 0.41508 Eigenvalues --- 0.43151 0.476051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D42 D9 D41 D8 D39 1 0.21868 0.21868 0.21556 0.21556 0.21556 D6 D38 D5 D36 D3 1 0.21556 0.21244 0.21244 0.21117 0.21117 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.57950 0.00000 0.00000 0.00599 2 R2 -0.06454 -0.00307 0.00000 0.01413 3 R3 -0.00417 0.00000 0.00024 0.01723 4 R4 -0.00347 0.00000 0.00000 0.02059 5 R5 -0.06454 0.00307 -0.00085 0.02404 6 R6 -0.00417 0.00000 0.00000 0.04134 7 R7 -0.00347 0.00000 0.00000 0.04174 8 R8 0.06454 -0.00307 0.00000 0.05336 9 R9 0.00000 0.00000 0.00000 0.05512 10 R10 0.06454 0.00307 -0.00056 0.06124 11 R11 0.00000 0.00000 0.00000 0.06259 12 R12 0.00417 0.00000 0.00000 0.06461 13 R13 0.00347 0.00000 0.00000 0.06681 14 R14 0.00417 0.00000 -0.00045 0.06821 15 R15 0.00347 0.00000 0.00000 0.06905 16 R16 -0.57950 0.00000 0.00042 0.07661 17 A1 -0.10828 -0.00918 0.00000 0.07897 18 A2 -0.04637 -0.01051 0.00000 0.08221 19 A3 -0.00887 0.01412 0.00000 0.08296 20 A4 0.04615 0.01132 0.00000 0.08686 21 A5 0.02138 -0.00968 0.00000 0.09878 22 A6 0.01866 0.00122 -0.00051 0.10108 23 A7 -0.10828 0.00918 0.00000 0.14954 24 A8 -0.04637 0.01051 0.00000 0.14977 25 A9 -0.00887 -0.01412 0.00075 0.15433 26 A10 0.04615 -0.01132 0.00000 0.16002 27 A11 0.02138 0.00968 0.00000 0.19277 28 A12 0.01866 -0.00122 0.00197 0.24535 29 A13 0.00000 0.00000 0.00000 0.36030 30 A14 0.00990 0.00465 0.00000 0.36030 31 A15 -0.00990 -0.00465 0.00000 0.36030 32 A16 0.00000 0.00000 0.00000 0.36058 33 A17 0.00990 -0.00465 0.00000 0.36058 34 A18 -0.00990 0.00465 0.00000 0.36058 35 A19 -0.04615 0.01132 0.00025 0.36067 36 A20 -0.02138 -0.00968 0.00023 0.36109 37 A21 -0.01866 0.00122 0.00000 0.36369 38 A22 -0.04615 -0.01132 -0.00097 0.37579 39 A23 -0.02138 0.00968 0.00000 0.39374 40 A24 -0.01866 -0.00122 0.00000 0.41508 41 A25 0.10828 -0.00918 0.00000 0.43151 42 A26 0.04637 -0.01051 0.00354 0.47605 43 A27 0.00887 0.01412 0.000001000.00000 44 A28 0.10828 0.00918 0.000001000.00000 45 A29 0.04637 0.01051 0.000001000.00000 46 A30 0.00887 -0.01412 0.000001000.00000 47 D1 0.00000 0.20366 0.000001000.00000 48 D2 0.01166 0.20805 0.000001000.00000 49 D3 0.00034 0.21117 0.000001000.00000 50 D4 -0.01166 0.20805 0.000001000.00000 51 D5 0.00000 0.21244 0.000001000.00000 52 D6 -0.01132 0.21556 0.000001000.00000 53 D7 -0.00034 0.21117 0.000001000.00000 54 D8 0.01132 0.21556 0.000001000.00000 55 D9 0.00000 0.21868 0.000001000.00000 56 D10 0.05469 -0.09689 0.000001000.00000 57 D11 0.05268 -0.09594 0.000001000.00000 58 D12 0.16599 -0.08281 0.000001000.00000 59 D13 0.16397 -0.08186 0.000001000.00000 60 D14 -0.01373 -0.08890 0.000001000.00000 61 D15 -0.01574 -0.08796 0.000001000.00000 62 D16 -0.05469 -0.09689 0.000001000.00000 63 D17 -0.05268 -0.09594 0.000001000.00000 64 D18 -0.16599 -0.08281 0.000001000.00000 65 D19 -0.16397 -0.08186 0.000001000.00000 66 D20 0.01373 -0.08890 0.000001000.00000 67 D21 0.01574 -0.08796 0.000001000.00000 68 D22 -0.16599 -0.08281 0.000001000.00000 69 D23 0.01373 -0.08890 0.000001000.00000 70 D24 -0.16397 -0.08186 0.000001000.00000 71 D25 0.01574 -0.08796 0.000001000.00000 72 D26 0.16599 -0.08281 0.000001000.00000 73 D27 -0.01373 -0.08890 0.000001000.00000 74 D28 0.16397 -0.08186 0.000001000.00000 75 D29 -0.01574 -0.08796 0.000001000.00000 76 D30 -0.05469 -0.09689 0.000001000.00000 77 D31 -0.05268 -0.09594 0.000001000.00000 78 D32 0.05469 -0.09689 0.000001000.00000 79 D33 0.05268 -0.09594 0.000001000.00000 80 D34 0.00000 0.20366 0.000001000.00000 81 D35 -0.01166 0.20805 0.000001000.00000 82 D36 -0.00034 0.21117 0.000001000.00000 83 D37 0.01166 0.20805 0.000001000.00000 84 D38 0.00000 0.21244 0.000001000.00000 85 D39 0.01132 0.21556 0.000001000.00000 86 D40 0.00034 0.21117 0.000001000.00000 87 D41 -0.01132 0.21556 0.000001000.00000 88 D42 0.00000 0.21868 0.000001000.00000 RFO step: Lambda0=5.986486056D-03 Lambda=-9.46049517D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00381666 RMS(Int)= 0.00001148 Iteration 2 RMS(Cart)= 0.00001602 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000484 ClnCor: largest displacement from symmetrization is 1.11D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02447 0.00024 0.00000 0.00809 0.00748 4.03195 R2 2.60894 0.00168 0.00000 0.00290 0.00350 2.61244 R3 2.02921 0.00023 0.00000 0.00033 0.00033 2.02954 R4 2.03011 0.00003 0.00000 -0.00005 -0.00005 2.03005 R5 2.60894 0.00168 0.00000 0.00298 0.00350 2.61244 R6 2.02921 0.00023 0.00000 0.00033 0.00033 2.02954 R7 2.03011 0.00003 0.00000 -0.00005 -0.00005 2.03005 R8 2.60894 0.00168 0.00000 0.00290 0.00350 2.61244 R9 2.03479 -0.00034 0.00000 -0.00035 -0.00035 2.03443 R10 2.60894 0.00168 0.00000 0.00298 0.00350 2.61244 R11 2.03479 -0.00034 0.00000 -0.00035 -0.00035 2.03443 R12 2.02921 0.00023 0.00000 0.00033 0.00033 2.02954 R13 2.03011 0.00003 0.00000 -0.00005 -0.00005 2.03005 R14 2.02921 0.00023 0.00000 0.00033 0.00033 2.02954 R15 2.03011 0.00003 0.00000 -0.00005 -0.00005 2.03005 R16 4.02447 0.00024 0.00000 0.00809 0.00748 4.03195 A1 1.80992 -0.00033 0.00000 -0.00355 -0.00336 1.80656 A2 1.75920 0.00036 0.00000 -0.00049 0.00039 1.75959 A3 1.60179 -0.00020 0.00000 -0.00351 -0.00469 1.59711 A4 2.08495 0.00014 0.00000 0.00274 0.00286 2.08781 A5 2.07471 0.00002 0.00000 0.00051 0.00039 2.07510 A6 2.00084 -0.00008 0.00000 0.00059 0.00058 2.00142 A7 1.80992 -0.00033 0.00000 -0.00330 -0.00336 1.80656 A8 1.75920 0.00036 0.00000 -0.00020 0.00039 1.75959 A9 1.60179 -0.00020 0.00000 -0.00389 -0.00469 1.59711 A10 2.08495 0.00014 0.00000 0.00243 0.00286 2.08781 A11 2.07471 0.00002 0.00000 0.00078 0.00039 2.07510 A12 2.00084 -0.00008 0.00000 0.00055 0.00058 2.00142 A13 2.11932 0.00117 0.00000 0.00231 0.00055 2.11987 A14 2.05238 -0.00056 0.00000 -0.00088 0.00000 2.05237 A15 2.05238 -0.00056 0.00000 -0.00101 0.00000 2.05237 A16 2.11932 0.00117 0.00000 0.00231 0.00055 2.11987 A17 2.05238 -0.00056 0.00000 -0.00101 0.00000 2.05237 A18 2.05238 -0.00056 0.00000 -0.00088 0.00000 2.05237 A19 2.08495 0.00014 0.00000 0.00274 0.00286 2.08781 A20 2.07471 0.00002 0.00000 0.00051 0.00039 2.07510 A21 2.00084 -0.00008 0.00000 0.00059 0.00058 2.00142 A22 2.08495 0.00014 0.00000 0.00243 0.00286 2.08781 A23 2.07471 0.00002 0.00000 0.00078 0.00039 2.07510 A24 2.00084 -0.00008 0.00000 0.00055 0.00058 2.00142 A25 1.80992 -0.00033 0.00000 -0.00355 -0.00336 1.80656 A26 1.75920 0.00036 0.00000 -0.00049 0.00039 1.75959 A27 1.60179 -0.00020 0.00000 -0.00351 -0.00469 1.59711 A28 1.80992 -0.00033 0.00000 -0.00330 -0.00336 1.80656 A29 1.75920 0.00036 0.00000 -0.00020 0.00039 1.75959 A30 1.60179 -0.00020 0.00000 -0.00389 -0.00469 1.59711 D1 0.00000 0.00000 0.00000 0.00277 0.00000 0.00000 D2 -2.16736 -0.00018 0.00000 0.00148 -0.00199 -2.16935 D3 2.09994 -0.00010 0.00000 0.00182 -0.00157 2.09837 D4 2.16736 0.00018 0.00000 0.00417 0.00199 2.16935 D5 0.00000 0.00000 0.00000 0.00289 0.00000 0.00000 D6 -2.01589 0.00008 0.00000 0.00322 0.00042 -2.01547 D7 -2.09994 0.00010 0.00000 0.00392 0.00157 -2.09837 D8 2.01589 -0.00008 0.00000 0.00263 -0.00042 2.01547 D9 0.00000 0.00000 0.00000 0.00297 0.00000 0.00000 D10 -1.12112 -0.00003 0.00000 -0.00720 -0.00673 -1.12785 D11 1.64910 -0.00002 0.00000 -0.00616 -0.00508 1.64402 D12 -3.05923 -0.00032 0.00000 -0.00542 -0.00622 -3.06544 D13 -0.28900 -0.00031 0.00000 -0.00438 -0.00458 -0.29358 D14 0.62136 -0.00046 0.00000 -0.01335 -0.01420 0.60717 D15 -2.89160 -0.00045 0.00000 -0.01231 -0.01255 -2.90415 D16 1.12112 0.00003 0.00000 0.00457 0.00673 1.12785 D17 -1.64910 0.00002 0.00000 0.00355 0.00508 -1.64402 D18 3.05923 0.00032 0.00000 0.00317 0.00622 3.06544 D19 0.28900 0.00031 0.00000 0.00216 0.00458 0.29358 D20 -0.62136 0.00046 0.00000 0.01093 0.01420 -0.60717 D21 2.89160 0.00045 0.00000 0.00992 0.01255 2.90415 D22 -3.05923 -0.00032 0.00000 -0.00542 -0.00622 -3.06544 D23 0.62136 -0.00046 0.00000 -0.01335 -0.01420 0.60717 D24 -0.28900 -0.00031 0.00000 -0.00438 -0.00458 -0.29358 D25 -2.89160 -0.00045 0.00000 -0.01231 -0.01255 -2.90415 D26 3.05923 0.00032 0.00000 0.00317 0.00622 3.06544 D27 -0.62136 0.00046 0.00000 0.01093 0.01420 -0.60717 D28 0.28900 0.00031 0.00000 0.00216 0.00458 0.29358 D29 2.89160 0.00045 0.00000 0.00992 0.01255 2.90415 D30 -1.12112 -0.00003 0.00000 -0.00720 -0.00673 -1.12785 D31 1.64910 -0.00002 0.00000 -0.00616 -0.00508 1.64402 D32 1.12112 0.00003 0.00000 0.00457 0.00673 1.12785 D33 -1.64910 0.00002 0.00000 0.00355 0.00508 -1.64402 D34 0.00000 0.00000 0.00000 0.00277 0.00000 0.00000 D35 -2.16736 -0.00018 0.00000 0.00148 -0.00199 -2.16935 D36 2.09994 -0.00010 0.00000 0.00182 -0.00157 2.09837 D37 2.16736 0.00018 0.00000 0.00417 0.00199 2.16935 D38 0.00000 0.00000 0.00000 0.00289 0.00000 0.00000 D39 -2.01589 0.00008 0.00000 0.00322 0.00042 -2.01547 D40 -2.09994 0.00010 0.00000 0.00392 0.00157 -2.09837 D41 2.01589 -0.00008 0.00000 0.00263 -0.00042 2.01547 D42 0.00000 0.00000 0.00000 0.00297 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001681 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.015877 0.001800 NO RMS Displacement 0.004089 0.001200 NO Predicted change in Energy=-4.465457D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055260 -0.069364 -0.290432 2 6 0 0.055260 -0.069364 1.843183 3 6 0 1.399164 -0.041157 2.166100 4 6 0 1.399164 -0.041157 -0.613348 5 6 0 2.196215 1.041240 1.843183 6 6 0 2.196215 1.041240 -0.290432 7 1 0 -0.520705 -0.953156 -0.491990 8 1 0 -0.504724 0.846959 -0.318691 9 1 0 -0.520705 -0.953156 2.044741 10 1 0 -0.504724 0.846959 1.871442 11 1 0 1.887578 -0.982691 2.350445 12 1 0 1.887578 -0.982691 -0.797693 13 1 0 3.250430 1.003092 2.044741 14 1 0 1.769631 2.026763 1.871442 15 1 0 3.250430 1.003092 -0.491990 16 1 0 1.769631 2.026763 -0.318691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.133615 0.000000 3 C 2.800253 1.382443 0.000000 4 C 1.382443 2.800253 2.779448 0.000000 5 C 3.220161 2.411872 1.382443 2.800253 0.000000 6 C 2.411872 3.220161 2.800253 1.382443 2.133615 7 H 1.073988 2.562393 3.403392 2.128936 4.100281 8 H 1.074257 2.413904 3.253878 2.121406 3.465042 9 H 2.562393 1.073988 2.128936 3.403392 3.376373 10 H 2.413904 1.074257 2.121406 3.253878 2.708064 11 H 3.341524 2.109234 1.076576 3.147872 2.109234 12 H 2.109234 3.341524 3.147872 1.076576 3.341524 13 H 4.100281 3.376373 2.128936 3.403392 1.073988 14 H 3.465042 2.708064 2.121406 3.253878 1.074257 15 H 3.376373 4.100281 3.403392 2.128936 2.562393 16 H 2.708064 3.465042 3.253878 2.121406 2.413904 6 7 8 9 10 6 C 0.000000 7 H 3.376373 0.000000 8 H 2.708064 1.808509 0.000000 9 H 4.100281 2.536731 2.970940 0.000000 10 H 3.465042 2.970940 2.190133 1.808509 0.000000 11 H 3.341524 3.725605 4.024303 2.427788 3.049618 12 H 2.109234 2.427788 3.049618 3.725605 4.024303 13 H 2.562393 4.948067 4.439749 4.248337 3.762392 14 H 2.413904 4.439749 3.370654 3.762392 2.562152 15 H 1.073988 4.248337 3.762392 4.948067 4.439749 16 H 1.074257 3.762392 2.562152 4.439749 3.370654 11 12 13 14 15 11 H 0.000000 12 H 3.148138 0.000000 13 H 2.427788 3.725605 0.000000 14 H 3.049618 4.024303 1.808509 0.000000 15 H 3.725605 2.427788 2.536731 2.970940 0.000000 16 H 4.024303 3.049618 2.970940 2.190133 1.808509 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 -1.205936 1.066808 0.178840 2 6 0 -1.205936 -1.066808 0.178840 3 6 0 0.000000 -1.389724 -0.414954 4 6 0 0.000000 1.389724 -0.414954 5 6 0 1.205936 -1.066808 0.178840 6 6 0 1.205936 1.066808 0.178840 7 1 0 -2.124168 1.268365 -0.340461 8 1 0 -1.281076 1.095067 1.250094 9 1 0 -2.124168 -1.268365 -0.340461 10 1 0 -1.281076 -1.095067 1.250094 11 1 0 0.000000 -1.574069 -1.475630 12 1 0 0.000000 1.574069 -1.475630 13 1 0 2.124168 -1.268365 -0.340461 14 1 0 1.281076 -1.095067 1.250094 15 1 0 2.124168 1.268365 -0.340461 16 1 0 1.281076 1.095067 1.250094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354219 3.7683442 2.3849367 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 131072 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 228.9188133986 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) 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=4687656. SCF Done: E(RHF) = -231.602773433 A.U. after 9 cycles Convg = 0.2334D-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 0.000651923 -0.000615375 -0.000326828 2 6 0.000651923 -0.000615375 0.000326828 3 6 -0.000625767 0.001206315 0.000264083 4 6 -0.000625767 0.001206315 -0.000264083 5 6 0.000127609 -0.000887359 0.000326828 6 6 0.000127609 -0.000887359 -0.000326828 7 1 -0.000021007 0.000114569 -0.000440302 8 1 0.000136859 0.000034046 0.000044234 9 1 -0.000021007 0.000114569 0.000440302 10 1 0.000136859 0.000034046 -0.000044234 11 1 -0.000081402 0.000156921 -0.000617329 12 1 -0.000081402 0.000156922 0.000617329 13 1 -0.000081562 0.000083157 0.000440302 14 1 -0.000106654 -0.000092275 -0.000044234 15 1 -0.000081562 0.000083157 -0.000440302 16 1 -0.000106654 -0.000092275 0.000044234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206315 RMS 0.000438199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000778104 RMS 0.000258394 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00600 0.01285 0.01420 0.01914 0.02059 Eigenvalues --- 0.04136 0.04152 0.05316 0.05521 0.05782 Eigenvalues --- 0.06278 0.06455 0.06655 0.06892 0.06896 Eigenvalues --- 0.07665 0.07889 0.08209 0.08293 0.08694 Eigenvalues --- 0.09852 0.09981 0.14250 0.14963 0.14985 Eigenvalues --- 0.15953 0.19256 0.23802 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36073 Eigenvalues --- 0.36109 0.36369 0.37377 0.39370 0.41501 Eigenvalues --- 0.43164 0.482011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D9 D42 D8 D41 D6 1 0.21875 0.21875 0.21558 0.21558 0.21558 D39 D5 D38 D7 D40 1 0.21558 0.21241 0.21241 0.21110 0.21110 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.57945 0.00000 0.00000 0.00600 2 R2 -0.06457 -0.00309 0.00057 0.01285 3 R3 -0.00417 0.00000 0.00000 0.01420 4 R4 -0.00347 0.00000 -0.00022 0.01914 5 R5 -0.06457 0.00309 0.00000 0.02059 6 R6 -0.00417 0.00000 0.00000 0.04136 7 R7 -0.00347 0.00000 0.00000 0.04152 8 R8 0.06457 -0.00309 0.00000 0.05316 9 R9 0.00000 0.00000 0.00000 0.05521 10 R10 0.06457 0.00309 -0.00015 0.05782 11 R11 0.00000 0.00000 0.00000 0.06278 12 R12 0.00417 0.00000 0.00000 0.06455 13 R13 0.00347 0.00000 0.00000 0.06655 14 R14 0.00417 0.00000 0.00000 0.06892 15 R15 0.00347 0.00000 0.00006 0.06896 16 R16 -0.57945 0.00000 0.00006 0.07665 17 A1 -0.10812 -0.00922 0.00000 0.07889 18 A2 -0.04611 -0.01055 0.00000 0.08209 19 A3 -0.00896 0.01418 0.00000 0.08293 20 A4 0.04580 0.01141 0.00000 0.08694 21 A5 0.02068 -0.00982 0.00000 0.09852 22 A6 0.01827 0.00123 -0.00005 0.09981 23 A7 -0.10812 0.00922 0.00093 0.14250 24 A8 -0.04611 0.01055 0.00000 0.14963 25 A9 -0.00896 -0.01418 0.00000 0.14985 26 A10 0.04580 -0.01141 0.00000 0.15953 27 A11 0.02068 0.00982 0.00000 0.19256 28 A12 0.01827 -0.00123 0.00144 0.23802 29 A13 0.00000 0.00000 0.00000 0.36030 30 A14 0.00996 0.00463 0.00000 0.36030 31 A15 -0.00996 -0.00463 0.00000 0.36030 32 A16 0.00000 0.00000 0.00000 0.36058 33 A17 0.00996 -0.00463 0.00000 0.36058 34 A18 -0.00996 0.00463 0.00000 0.36058 35 A19 -0.04580 0.01141 -0.00008 0.36073 36 A20 -0.02068 -0.00982 0.00009 0.36109 37 A21 -0.01827 0.00123 0.00000 0.36369 38 A22 -0.04580 -0.01141 -0.00064 0.37377 39 A23 -0.02068 0.00982 0.00000 0.39370 40 A24 -0.01827 -0.00123 0.00000 0.41501 41 A25 0.10812 -0.00922 0.00000 0.43164 42 A26 0.04611 -0.01055 -0.00145 0.48201 43 A27 0.00896 0.01418 0.000001000.00000 44 A28 0.10812 0.00922 0.000001000.00000 45 A29 0.04611 0.01055 0.000001000.00000 46 A30 0.00896 -0.01418 0.000001000.00000 47 D1 0.00000 0.20345 0.000001000.00000 48 D2 0.01168 0.20793 0.000001000.00000 49 D3 0.00050 0.21110 0.000001000.00000 50 D4 -0.01168 0.20793 0.000001000.00000 51 D5 0.00000 0.21241 0.000001000.00000 52 D6 -0.01118 0.21558 0.000001000.00000 53 D7 -0.00050 0.21110 0.000001000.00000 54 D8 0.01118 0.21558 0.000001000.00000 55 D9 0.00000 0.21875 0.000001000.00000 56 D10 0.05475 -0.09703 0.000001000.00000 57 D11 0.05274 -0.09609 0.000001000.00000 58 D12 0.16620 -0.08286 0.000001000.00000 59 D13 0.16419 -0.08192 0.000001000.00000 60 D14 -0.01378 -0.08897 0.000001000.00000 61 D15 -0.01580 -0.08803 0.000001000.00000 62 D16 -0.05475 -0.09703 0.000001000.00000 63 D17 -0.05274 -0.09609 0.000001000.00000 64 D18 -0.16620 -0.08286 0.000001000.00000 65 D19 -0.16419 -0.08192 0.000001000.00000 66 D20 0.01378 -0.08897 0.000001000.00000 67 D21 0.01580 -0.08803 0.000001000.00000 68 D22 -0.16620 -0.08286 0.000001000.00000 69 D23 0.01378 -0.08897 0.000001000.00000 70 D24 -0.16419 -0.08192 0.000001000.00000 71 D25 0.01580 -0.08803 0.000001000.00000 72 D26 0.16620 -0.08286 0.000001000.00000 73 D27 -0.01378 -0.08897 0.000001000.00000 74 D28 0.16419 -0.08192 0.000001000.00000 75 D29 -0.01580 -0.08803 0.000001000.00000 76 D30 -0.05475 -0.09703 0.000001000.00000 77 D31 -0.05274 -0.09609 0.000001000.00000 78 D32 0.05475 -0.09703 0.000001000.00000 79 D33 0.05274 -0.09609 0.000001000.00000 80 D34 0.00000 0.20345 0.000001000.00000 81 D35 -0.01168 0.20793 0.000001000.00000 82 D36 -0.00050 0.21110 0.000001000.00000 83 D37 0.01168 0.20793 0.000001000.00000 84 D38 0.00000 0.21241 0.000001000.00000 85 D39 0.01118 0.21558 0.000001000.00000 86 D40 0.00050 0.21110 0.000001000.00000 87 D41 -0.01118 0.21558 0.000001000.00000 88 D42 0.00000 0.21875 0.000001000.00000 RFO step: Lambda0=5.998397732D-03 Lambda=-4.88586004D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00447869 RMS(Int)= 0.00001314 Iteration 2 RMS(Cart)= 0.00001900 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 ClnCor: largest displacement from symmetrization is 1.05D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03195 0.00055 0.00000 0.01393 0.01451 4.04646 R2 2.61244 -0.00078 0.00000 -0.00309 -0.00366 2.60878 R3 2.02954 0.00000 0.00000 -0.00024 -0.00024 2.02930 R4 2.03005 -0.00004 0.00000 -0.00036 -0.00036 2.02969 R5 2.61244 -0.00078 0.00000 -0.00317 -0.00366 2.60878 R6 2.02954 0.00000 0.00000 -0.00024 -0.00024 2.02930 R7 2.03005 -0.00004 0.00000 -0.00036 -0.00036 2.02969 R8 2.61244 -0.00078 0.00000 -0.00309 -0.00366 2.60878 R9 2.03443 -0.00028 0.00000 -0.00048 -0.00048 2.03396 R10 2.61244 -0.00078 0.00000 -0.00317 -0.00366 2.60878 R11 2.03443 -0.00028 0.00000 -0.00048 -0.00048 2.03396 R12 2.02954 0.00000 0.00000 -0.00024 -0.00024 2.02930 R13 2.03005 -0.00004 0.00000 -0.00036 -0.00036 2.02969 R14 2.02954 0.00000 0.00000 -0.00024 -0.00024 2.02930 R15 2.03005 -0.00004 0.00000 -0.00036 -0.00036 2.02969 R16 4.03195 0.00055 0.00000 0.01393 0.01451 4.04646 A1 1.80656 -0.00012 0.00000 -0.00375 -0.00393 1.80263 A2 1.75959 0.00034 0.00000 0.00229 0.00147 1.76106 A3 1.59711 0.00000 0.00000 -0.00236 -0.00124 1.59586 A4 2.08781 -0.00005 0.00000 0.00113 0.00101 2.08882 A5 2.07510 -0.00008 0.00000 -0.00055 -0.00046 2.07464 A6 2.00142 0.00002 0.00000 0.00139 0.00140 2.00281 A7 1.80656 -0.00012 0.00000 -0.00398 -0.00393 1.80263 A8 1.75959 0.00034 0.00000 0.00202 0.00147 1.76106 A9 1.59711 0.00000 0.00000 -0.00199 -0.00124 1.59586 A10 2.08781 -0.00005 0.00000 0.00142 0.00101 2.08882 A11 2.07510 -0.00008 0.00000 -0.00080 -0.00046 2.07464 A12 2.00142 0.00002 0.00000 0.00143 0.00140 2.00281 A13 2.11987 0.00067 0.00000 0.00211 0.00379 2.12365 A14 2.05237 -0.00035 0.00000 -0.00078 -0.00162 2.05075 A15 2.05237 -0.00035 0.00000 -0.00066 -0.00162 2.05075 A16 2.11987 0.00067 0.00000 0.00211 0.00379 2.12365 A17 2.05237 -0.00035 0.00000 -0.00066 -0.00162 2.05075 A18 2.05237 -0.00035 0.00000 -0.00078 -0.00162 2.05075 A19 2.08781 -0.00005 0.00000 0.00113 0.00101 2.08882 A20 2.07510 -0.00008 0.00000 -0.00055 -0.00046 2.07464 A21 2.00142 0.00002 0.00000 0.00139 0.00140 2.00281 A22 2.08781 -0.00005 0.00000 0.00142 0.00101 2.08882 A23 2.07510 -0.00008 0.00000 -0.00080 -0.00046 2.07464 A24 2.00142 0.00002 0.00000 0.00143 0.00140 2.00281 A25 1.80656 -0.00012 0.00000 -0.00375 -0.00393 1.80263 A26 1.75959 0.00034 0.00000 0.00229 0.00147 1.76106 A27 1.59711 0.00000 0.00000 -0.00236 -0.00124 1.59586 A28 1.80656 -0.00012 0.00000 -0.00398 -0.00393 1.80263 A29 1.75959 0.00034 0.00000 0.00202 0.00147 1.76106 A30 1.59711 0.00000 0.00000 -0.00199 -0.00124 1.59586 D1 0.00000 0.00000 0.00000 -0.00261 0.00000 0.00000 D2 -2.16935 -0.00004 0.00000 -0.00345 -0.00017 -2.16952 D3 2.09837 -0.00010 0.00000 -0.00471 -0.00150 2.09687 D4 2.16935 0.00004 0.00000 -0.00189 0.00017 2.16952 D5 0.00000 0.00000 0.00000 -0.00272 0.00000 0.00000 D6 -2.01547 -0.00006 0.00000 -0.00398 -0.00133 -2.01680 D7 -2.09837 0.00010 0.00000 -0.00071 0.00150 -2.09687 D8 2.01547 0.00006 0.00000 -0.00155 0.00133 2.01680 D9 0.00000 0.00000 0.00000 -0.00281 0.00000 0.00000 D10 -1.12785 0.00013 0.00000 -0.00565 -0.00612 -1.13397 D11 1.64402 -0.00002 0.00000 -0.00382 -0.00484 1.63917 D12 -3.06544 -0.00019 0.00000 -0.00641 -0.00566 -3.07111 D13 -0.29358 -0.00033 0.00000 -0.00458 -0.00439 -0.29797 D14 0.60717 0.00003 0.00000 -0.01088 -0.01010 0.59707 D15 -2.90415 -0.00012 0.00000 -0.00906 -0.00883 -2.91298 D16 1.12785 -0.00013 0.00000 0.00814 0.00612 1.13397 D17 -1.64402 0.00002 0.00000 0.00629 0.00484 -1.63917 D18 3.06544 0.00019 0.00000 0.00853 0.00566 3.07111 D19 0.29358 0.00033 0.00000 0.00668 0.00439 0.29797 D20 -0.60717 -0.00003 0.00000 0.01316 0.01010 -0.59707 D21 2.90415 0.00012 0.00000 0.01131 0.00883 2.91298 D22 -3.06544 -0.00019 0.00000 -0.00641 -0.00566 -3.07111 D23 0.60717 0.00003 0.00000 -0.01088 -0.01010 0.59707 D24 -0.29358 -0.00033 0.00000 -0.00458 -0.00439 -0.29797 D25 -2.90415 -0.00012 0.00000 -0.00906 -0.00883 -2.91298 D26 3.06544 0.00019 0.00000 0.00853 0.00566 3.07111 D27 -0.60717 -0.00003 0.00000 0.01316 0.01010 -0.59707 D28 0.29358 0.00033 0.00000 0.00668 0.00439 0.29797 D29 2.90415 0.00012 0.00000 0.01131 0.00883 2.91298 D30 -1.12785 0.00013 0.00000 -0.00565 -0.00612 -1.13397 D31 1.64402 -0.00002 0.00000 -0.00382 -0.00484 1.63917 D32 1.12785 -0.00013 0.00000 0.00814 0.00612 1.13397 D33 -1.64402 0.00002 0.00000 0.00629 0.00484 -1.63917 D34 0.00000 0.00000 0.00000 -0.00261 0.00000 0.00000 D35 -2.16935 -0.00004 0.00000 -0.00345 -0.00017 -2.16952 D36 2.09837 -0.00010 0.00000 -0.00471 -0.00150 2.09687 D37 2.16935 0.00004 0.00000 -0.00189 0.00017 2.16952 D38 0.00000 0.00000 0.00000 -0.00272 0.00000 0.00000 D39 -2.01547 -0.00006 0.00000 -0.00398 -0.00133 -2.01680 D40 -2.09837 0.00010 0.00000 -0.00071 0.00150 -2.09687 D41 2.01547 0.00006 0.00000 -0.00155 0.00133 2.01680 D42 0.00000 0.00000 0.00000 -0.00281 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000778 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.016188 0.001800 NO RMS Displacement 0.004015 0.001200 NO Predicted change in Energy=-2.228253D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056256 -0.070385 -0.294271 2 6 0 0.056256 -0.070385 1.847022 3 6 0 1.399527 -0.041856 2.164207 4 6 0 1.399527 -0.041856 -0.611456 5 6 0 2.196477 1.039838 1.847022 6 6 0 2.196477 1.039838 -0.294271 7 1 0 -0.519410 -0.953869 -0.497354 8 1 0 -0.502502 0.846502 -0.321190 9 1 0 -0.519410 -0.953869 2.050105 10 1 0 -0.502502 0.846502 1.873941 11 1 0 1.888347 -0.984173 2.341878 12 1 0 1.888347 -0.984173 -0.789127 13 1 0 3.250267 1.001622 2.050105 14 1 0 1.768725 2.024683 1.873941 15 1 0 3.250267 1.001622 -0.497354 16 1 0 1.768725 2.024683 -0.321190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.141293 0.000000 3 C 2.801661 1.380506 0.000000 4 C 1.380506 2.801661 2.775663 0.000000 5 C 3.224636 2.411046 1.380506 2.801661 0.000000 6 C 2.411046 3.224636 2.801661 1.380506 2.141293 7 H 1.073860 2.570609 3.405582 2.127699 4.104510 8 H 1.074066 2.419511 3.253320 2.119233 3.467421 9 H 2.570609 1.073860 2.127699 3.405582 3.375226 10 H 2.419511 1.074066 2.119233 3.253320 2.706028 11 H 3.337791 2.106288 1.076324 3.138326 2.106288 12 H 2.106288 3.337791 3.138326 1.076324 3.337791 13 H 4.104510 3.375226 2.127699 3.405582 1.073860 14 H 3.467421 2.706028 2.119233 3.253320 1.074066 15 H 3.375226 4.104510 3.405582 2.127699 2.570609 16 H 2.706028 3.467421 3.253320 2.119233 2.419511 6 7 8 9 10 6 C 0.000000 7 H 3.375226 0.000000 8 H 2.706028 1.809048 0.000000 9 H 4.104510 2.547458 2.977358 0.000000 10 H 3.467421 2.977358 2.195131 1.809048 0.000000 11 H 3.337791 3.722828 4.019883 2.425560 3.047375 12 H 2.106288 2.425560 3.047375 3.722828 4.019883 13 H 2.570609 4.952166 4.441888 4.246693 3.760102 14 H 2.419511 4.441888 3.371228 3.760102 2.558628 15 H 1.073860 4.246693 3.760102 4.952166 4.441888 16 H 1.074066 3.760102 2.558628 4.441888 3.371228 11 12 13 14 15 11 H 0.000000 12 H 3.131005 0.000000 13 H 2.425560 3.722828 0.000000 14 H 3.047375 4.019883 1.809048 0.000000 15 H 3.722828 2.425560 2.547458 2.977358 0.000000 16 H 4.019883 3.047375 2.977358 2.195131 1.809048 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 -1.205523 1.070646 0.178697 2 6 0 -1.205523 -1.070646 0.178697 3 6 0 0.000000 -1.387831 -0.414520 4 6 0 0.000000 1.387831 -0.414520 5 6 0 1.205523 -1.070646 0.178697 6 6 0 1.205523 1.070646 0.178697 7 1 0 -2.123347 1.273729 -0.340469 8 1 0 -1.279314 1.097565 1.249887 9 1 0 -2.123347 -1.273729 -0.340469 10 1 0 -1.279314 -1.097565 1.249887 11 1 0 0.000000 -1.565503 -1.476078 12 1 0 0.000000 1.565503 -1.476078 13 1 0 2.123347 -1.273729 -0.340469 14 1 0 1.279314 -1.097565 1.249887 15 1 0 2.123347 1.273729 -0.340469 16 1 0 1.279314 1.097565 1.249887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5391103 3.7604909 2.3825701 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 131072 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 228.9184633719 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=4687656. SCF Done: E(RHF) = -231.602794264 A.U. after 9 cycles Convg = 0.2440D-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 -0.000544688 -0.000295875 0.000375812 2 6 -0.000544688 -0.000295875 -0.000375812 3 6 0.000149262 -0.000287738 0.001005544 4 6 0.000149262 -0.000287738 -0.001005544 5 6 0.000555579 0.000274880 -0.000375812 6 6 0.000555579 0.000274880 0.000375812 7 1 -0.000058978 0.000055363 -0.000189136 8 1 -0.000129980 0.000070810 0.000035538 9 1 -0.000058978 0.000055363 0.000189136 10 1 -0.000129980 0.000070810 -0.000035538 11 1 0.000023125 -0.000044579 -0.000193022 12 1 0.000023125 -0.000044579 0.000193022 13 1 -0.000011292 0.000080099 0.000189136 14 1 0.000016972 0.000147040 -0.000035538 15 1 -0.000011292 0.000080099 -0.000189136 16 1 0.000016972 0.000147040 0.000035538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005544 RMS 0.000312108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000810707 RMS 0.000193628 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00599 0.01427 0.01520 0.01984 0.02057 Eigenvalues --- 0.04130 0.04145 0.05315 0.05412 0.05534 Eigenvalues --- 0.06293 0.06458 0.06639 0.06863 0.06896 Eigenvalues --- 0.07588 0.07882 0.08188 0.08279 0.08692 Eigenvalues --- 0.09823 0.09961 0.12549 0.14977 0.14998 Eigenvalues --- 0.15888 0.19244 0.22940 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36079 Eigenvalues --- 0.36115 0.36369 0.37229 0.39370 0.41505 Eigenvalues --- 0.43178 0.485881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D42 D9 D39 D6 D41 1 0.21887 0.21887 0.21568 0.21568 0.21568 D8 D38 D5 D40 D7 1 0.21568 0.21248 0.21248 0.21114 0.21114 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.57935 0.00000 0.00000 0.00599 2 R2 -0.06462 -0.00309 0.00000 0.01427 3 R3 -0.00417 0.00000 -0.00011 0.01520 4 R4 -0.00347 0.00000 -0.00015 0.01984 5 R5 -0.06462 0.00309 0.00000 0.02057 6 R6 -0.00417 0.00000 0.00000 0.04130 7 R7 -0.00347 0.00000 0.00000 0.04145 8 R8 0.06462 -0.00309 0.00000 0.05315 9 R9 0.00000 0.00000 -0.00002 0.05412 10 R10 0.06462 0.00309 0.00000 0.05534 11 R11 0.00000 0.00000 0.00000 0.06293 12 R12 0.00417 0.00000 0.00000 0.06458 13 R13 0.00347 0.00000 0.00000 0.06639 14 R14 0.00417 0.00000 -0.00024 0.06863 15 R15 0.00347 0.00000 0.00000 0.06896 16 R16 -0.57935 0.00000 0.00036 0.07588 17 A1 -0.10824 -0.00924 0.00000 0.07882 18 A2 -0.04601 -0.01058 0.00000 0.08188 19 A3 -0.00896 0.01421 0.00000 0.08279 20 A4 0.04563 0.01145 0.00000 0.08692 21 A5 0.02032 -0.00989 0.00000 0.09823 22 A6 0.01813 0.00123 -0.00011 0.09961 23 A7 -0.10824 0.00924 0.00072 0.12549 24 A8 -0.04601 0.01058 0.00000 0.14977 25 A9 -0.00896 -0.01421 0.00000 0.14998 26 A10 0.04563 -0.01145 0.00000 0.15888 27 A11 0.02032 0.00989 0.00000 0.19244 28 A12 0.01813 -0.00123 -0.00003 0.22940 29 A13 0.00000 0.00000 0.00000 0.36030 30 A14 0.00999 0.00459 0.00000 0.36030 31 A15 -0.00999 -0.00459 0.00000 0.36030 32 A16 0.00000 0.00000 0.00000 0.36058 33 A17 0.00999 -0.00459 0.00000 0.36058 34 A18 -0.00999 0.00459 0.00000 0.36058 35 A19 -0.04563 0.01145 0.00019 0.36079 36 A20 -0.02032 -0.00989 -0.00019 0.36115 37 A21 -0.01813 0.00123 0.00000 0.36369 38 A22 -0.04563 -0.01145 0.00000 0.37229 39 A23 -0.02032 0.00989 0.00000 0.39370 40 A24 -0.01813 -0.00123 0.00000 0.41505 41 A25 0.10824 -0.00924 0.00000 0.43178 42 A26 0.04601 -0.01058 0.00157 0.48588 43 A27 0.00896 0.01421 0.000001000.00000 44 A28 0.10824 0.00924 0.000001000.00000 45 A29 0.04601 0.01058 0.000001000.00000 46 A30 0.00896 -0.01421 0.000001000.00000 47 D1 0.00000 0.20340 0.000001000.00000 48 D2 0.01165 0.20794 0.000001000.00000 49 D3 0.00059 0.21114 0.000001000.00000 50 D4 -0.01165 0.20794 0.000001000.00000 51 D5 0.00000 0.21248 0.000001000.00000 52 D6 -0.01106 0.21568 0.000001000.00000 53 D7 -0.00059 0.21114 0.000001000.00000 54 D8 0.01106 0.21568 0.000001000.00000 55 D9 0.00000 0.21887 0.000001000.00000 56 D10 0.05473 -0.09698 0.000001000.00000 57 D11 0.05272 -0.09605 0.000001000.00000 58 D12 0.16632 -0.08273 0.000001000.00000 59 D13 0.16431 -0.08181 0.000001000.00000 60 D14 -0.01383 -0.08885 0.000001000.00000 61 D15 -0.01584 -0.08793 0.000001000.00000 62 D16 -0.05473 -0.09698 0.000001000.00000 63 D17 -0.05272 -0.09605 0.000001000.00000 64 D18 -0.16632 -0.08273 0.000001000.00000 65 D19 -0.16431 -0.08181 0.000001000.00000 66 D20 0.01383 -0.08885 0.000001000.00000 67 D21 0.01584 -0.08793 0.000001000.00000 68 D22 -0.16632 -0.08273 0.000001000.00000 69 D23 0.01383 -0.08885 0.000001000.00000 70 D24 -0.16431 -0.08181 0.000001000.00000 71 D25 0.01584 -0.08793 0.000001000.00000 72 D26 0.16632 -0.08273 0.000001000.00000 73 D27 -0.01383 -0.08885 0.000001000.00000 74 D28 0.16431 -0.08181 0.000001000.00000 75 D29 -0.01584 -0.08793 0.000001000.00000 76 D30 -0.05473 -0.09698 0.000001000.00000 77 D31 -0.05272 -0.09605 0.000001000.00000 78 D32 0.05473 -0.09698 0.000001000.00000 79 D33 0.05272 -0.09605 0.000001000.00000 80 D34 0.00000 0.20340 0.000001000.00000 81 D35 -0.01165 0.20794 0.000001000.00000 82 D36 -0.00059 0.21114 0.000001000.00000 83 D37 0.01165 0.20794 0.000001000.00000 84 D38 0.00000 0.21248 0.000001000.00000 85 D39 0.01106 0.21568 0.000001000.00000 86 D40 0.00059 0.21114 0.000001000.00000 87 D41 -0.01106 0.21568 0.000001000.00000 88 D42 0.00000 0.21887 0.000001000.00000 RFO step: Lambda0=5.994726390D-03 Lambda=-1.40132404D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127371 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 ClnCor: largest displacement from symmetrization is 1.20D-03 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04646 0.00018 0.00000 0.00113 0.00120 4.04765 R2 2.60878 0.00081 0.00000 0.00201 0.00194 2.61072 R3 2.02930 0.00002 0.00000 0.00005 0.00005 2.02935 R4 2.02969 0.00013 0.00000 0.00040 0.00040 2.03009 R5 2.60878 0.00081 0.00000 0.00200 0.00194 2.61072 R6 2.02930 0.00002 0.00000 0.00005 0.00005 2.02935 R7 2.02969 0.00013 0.00000 0.00040 0.00040 2.03009 R8 2.60878 0.00081 0.00000 0.00201 0.00194 2.61072 R9 2.03396 0.00002 0.00000 0.00030 0.00030 2.03425 R10 2.60878 0.00081 0.00000 0.00200 0.00194 2.61072 R11 2.03396 0.00002 0.00000 0.00030 0.00030 2.03425 R12 2.02930 0.00002 0.00000 0.00005 0.00005 2.02935 R13 2.02969 0.00013 0.00000 0.00040 0.00040 2.03009 R14 2.02930 0.00002 0.00000 0.00005 0.00005 2.02935 R15 2.02969 0.00013 0.00000 0.00040 0.00040 2.03009 R16 4.04646 0.00018 0.00000 0.00113 0.00120 4.04765 A1 1.80263 0.00005 0.00000 0.00087 0.00085 1.80348 A2 1.76106 0.00015 0.00000 0.00123 0.00114 1.76220 A3 1.59586 -0.00011 0.00000 -0.00123 -0.00110 1.59476 A4 2.08882 -0.00005 0.00000 -0.00023 -0.00024 2.08858 A5 2.07464 0.00004 0.00000 0.00043 0.00044 2.07508 A6 2.00281 -0.00004 0.00000 -0.00070 -0.00070 2.00211 A7 1.80263 0.00005 0.00000 0.00085 0.00085 1.80348 A8 1.76106 0.00015 0.00000 0.00120 0.00114 1.76220 A9 1.59586 -0.00011 0.00000 -0.00119 -0.00110 1.59476 A10 2.08882 -0.00005 0.00000 -0.00019 -0.00024 2.08858 A11 2.07464 0.00004 0.00000 0.00040 0.00044 2.07508 A12 2.00281 -0.00004 0.00000 -0.00070 -0.00070 2.00211 A13 2.12365 0.00013 0.00000 0.00011 0.00030 2.12395 A14 2.05075 -0.00008 0.00000 -0.00070 -0.00080 2.04995 A15 2.05075 -0.00008 0.00000 -0.00069 -0.00080 2.04995 A16 2.12365 0.00013 0.00000 0.00011 0.00030 2.12395 A17 2.05075 -0.00008 0.00000 -0.00069 -0.00080 2.04995 A18 2.05075 -0.00008 0.00000 -0.00070 -0.00080 2.04995 A19 2.08882 -0.00005 0.00000 -0.00023 -0.00024 2.08858 A20 2.07464 0.00004 0.00000 0.00043 0.00044 2.07508 A21 2.00281 -0.00004 0.00000 -0.00070 -0.00070 2.00211 A22 2.08882 -0.00005 0.00000 -0.00019 -0.00024 2.08858 A23 2.07464 0.00004 0.00000 0.00040 0.00044 2.07508 A24 2.00281 -0.00004 0.00000 -0.00070 -0.00070 2.00211 A25 1.80263 0.00005 0.00000 0.00087 0.00085 1.80348 A26 1.76106 0.00015 0.00000 0.00123 0.00114 1.76220 A27 1.59586 -0.00011 0.00000 -0.00123 -0.00110 1.59476 A28 1.80263 0.00005 0.00000 0.00085 0.00085 1.80348 A29 1.76106 0.00015 0.00000 0.00120 0.00114 1.76220 A30 1.59586 -0.00011 0.00000 -0.00119 -0.00110 1.59476 D1 0.00000 0.00000 0.00000 -0.00030 0.00000 0.00000 D2 -2.16952 -0.00003 0.00000 -0.00092 -0.00054 -2.17007 D3 2.09687 0.00002 0.00000 -0.00008 0.00029 2.09716 D4 2.16952 0.00003 0.00000 0.00031 0.00054 2.17007 D5 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 D6 -2.01680 0.00005 0.00000 0.00053 0.00083 -2.01596 D7 -2.09687 -0.00002 0.00000 -0.00054 -0.00029 -2.09716 D8 2.01680 -0.00005 0.00000 -0.00116 -0.00083 2.01596 D9 0.00000 0.00000 0.00000 -0.00032 0.00000 0.00000 D10 -1.13397 0.00018 0.00000 0.00200 0.00194 -1.13202 D11 1.63917 0.00004 0.00000 -0.00208 -0.00220 1.63697 D12 -3.07111 -0.00003 0.00000 -0.00004 0.00004 -3.07106 D13 -0.29797 -0.00016 0.00000 -0.00412 -0.00410 -0.30207 D14 0.59707 0.00008 0.00000 0.00120 0.00129 0.59836 D15 -2.91298 -0.00005 0.00000 -0.00288 -0.00285 -2.91583 D16 1.13397 -0.00018 0.00000 -0.00171 -0.00194 1.13202 D17 -1.63917 -0.00004 0.00000 0.00237 0.00220 -1.63697 D18 3.07111 0.00003 0.00000 0.00029 -0.00004 3.07106 D19 0.29797 0.00016 0.00000 0.00436 0.00410 0.30207 D20 -0.59707 -0.00008 0.00000 -0.00094 -0.00129 -0.59836 D21 2.91298 0.00005 0.00000 0.00314 0.00285 2.91583 D22 -3.07111 -0.00003 0.00000 -0.00004 0.00004 -3.07106 D23 0.59707 0.00008 0.00000 0.00120 0.00129 0.59836 D24 -0.29797 -0.00016 0.00000 -0.00412 -0.00410 -0.30207 D25 -2.91298 -0.00005 0.00000 -0.00288 -0.00285 -2.91583 D26 3.07111 0.00003 0.00000 0.00029 -0.00004 3.07106 D27 -0.59707 -0.00008 0.00000 -0.00094 -0.00129 -0.59836 D28 0.29797 0.00016 0.00000 0.00436 0.00410 0.30207 D29 2.91298 0.00005 0.00000 0.00314 0.00285 2.91583 D30 -1.13397 0.00018 0.00000 0.00200 0.00194 -1.13202 D31 1.63917 0.00004 0.00000 -0.00208 -0.00220 1.63697 D32 1.13397 -0.00018 0.00000 -0.00171 -0.00194 1.13202 D33 -1.63917 -0.00004 0.00000 0.00237 0.00220 -1.63697 D34 0.00000 0.00000 0.00000 -0.00030 0.00000 0.00000 D35 -2.16952 -0.00003 0.00000 -0.00092 -0.00054 -2.17007 D36 2.09687 0.00002 0.00000 -0.00008 0.00029 2.09716 D37 2.16952 0.00003 0.00000 0.00031 0.00054 2.17007 D38 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 D39 -2.01680 0.00005 0.00000 0.00053 0.00083 -2.01596 D40 -2.09687 -0.00002 0.00000 -0.00054 -0.00029 -2.09716 D41 2.01680 -0.00005 0.00000 -0.00116 -0.00083 2.01596 D42 0.00000 0.00000 0.00000 -0.00032 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.003324 0.001800 NO RMS Displacement 0.001285 0.001200 NO Predicted change in Energy=-6.975189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055485 -0.071066 -0.294587 2 6 0 0.055485 -0.071066 1.847339 3 6 0 1.399468 -0.041743 2.165903 4 6 0 1.399468 -0.041743 -0.613152 5 6 0 2.197477 1.040076 1.847338 6 6 0 2.197477 1.040076 -0.294587 7 1 0 -0.520038 -0.954398 -0.498876 8 1 0 -0.504191 0.845541 -0.320331 9 1 0 -0.520038 -0.954398 2.051627 10 1 0 -0.504191 0.845541 1.873082 11 1 0 1.888497 -0.984463 2.341807 12 1 0 1.888497 -0.984463 -0.789056 13 1 0 3.251061 1.001831 2.051627 14 1 0 1.770484 2.025511 1.873082 15 1 0 3.251061 1.001831 -0.498876 16 1 0 1.770484 2.025511 -0.320331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.141926 0.000000 3 C 2.803777 1.381534 0.000000 4 C 1.381534 2.803777 2.779055 0.000000 5 C 3.226549 2.413042 1.381534 2.803777 0.000000 6 C 2.413042 3.226549 2.803777 1.381534 2.141926 7 H 1.073888 2.572202 3.408590 2.128497 4.107011 8 H 1.074276 2.419131 3.254620 2.120598 3.469243 9 H 2.572202 1.073888 2.128497 3.408590 3.377062 10 H 2.419131 1.074276 2.120598 3.254620 2.708786 11 H 3.338383 2.106828 1.076481 3.140008 2.106828 12 H 2.106828 3.338383 3.140008 1.076481 3.338383 13 H 4.107011 3.377062 2.128497 3.408590 1.073888 14 H 3.469243 2.708786 2.120598 3.254620 1.074276 15 H 3.377062 4.107011 3.408590 2.128497 2.572202 16 H 2.708786 3.469243 3.254620 2.120598 2.419131 6 7 8 9 10 6 C 0.000000 7 H 3.377062 0.000000 8 H 2.708786 1.808842 0.000000 9 H 4.107011 2.550503 2.977619 0.000000 10 H 3.469243 2.977619 2.193413 1.808842 0.000000 11 H 3.338383 3.724435 4.020055 2.426138 3.048536 12 H 2.106828 2.426138 3.048536 3.724435 4.020055 13 H 2.572202 4.955106 4.444382 4.248296 3.762742 14 H 2.419131 4.444382 3.373061 3.762742 2.562514 15 H 1.073888 4.248296 3.762742 4.955106 4.444382 16 H 1.074276 3.762742 2.562514 4.444382 3.373061 11 12 13 14 15 11 H 0.000000 12 H 3.130863 0.000000 13 H 2.426138 3.724435 0.000000 14 H 3.048536 4.020055 1.808842 0.000000 15 H 3.724435 2.426138 2.550503 2.977619 0.000000 16 H 4.020055 3.048536 2.977619 2.193413 1.808842 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 -1.206521 1.070963 0.178581 2 6 0 -1.206521 -1.070963 0.178581 3 6 0 0.000000 -1.389528 -0.414259 4 6 0 0.000000 1.389528 -0.414259 5 6 0 1.206521 -1.070963 0.178581 6 6 0 1.206521 1.070963 0.178581 7 1 0 -2.124148 1.275251 -0.340516 8 1 0 -1.281257 1.096707 1.249944 9 1 0 -2.124148 -1.275251 -0.340516 10 1 0 -1.281257 -1.096707 1.249944 11 1 0 0.000000 -1.565431 -1.476271 12 1 0 0.000000 1.565431 -1.476271 13 1 0 2.124148 -1.275251 -0.340516 14 1 0 1.281257 -1.096707 1.249944 15 1 0 2.124148 1.275251 -0.340516 16 1 0 1.281257 1.096707 1.249944 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5332476 3.7563576 2.3791772 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 131072 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 228.7901341069 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=4687656. SCF Done: E(RHF) = -231.602800797 A.U. after 8 cycles Convg = 0.3311D-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 0.000203044 -0.000028918 0.000226362 2 6 0.000203044 -0.000028918 -0.000226362 3 6 -0.000097255 0.000187481 0.000062056 4 6 -0.000097255 0.000187481 -0.000062056 5 6 -0.000093298 -0.000182643 -0.000226362 6 6 -0.000093298 -0.000182643 0.000226362 7 1 0.000002339 0.000011105 -0.000106097 8 1 0.000044258 -0.000026350 -0.000051503 9 1 0.000002339 0.000011105 0.000106097 10 1 0.000044258 -0.000026350 0.000051503 11 1 -0.000044714 0.000086197 -0.000003119 12 1 -0.000044714 0.000086197 0.000003119 13 1 -0.000010426 0.000004484 0.000106097 14 1 -0.000003948 -0.000051357 0.000051503 15 1 -0.000010426 0.000004484 -0.000106097 16 1 -0.000003948 -0.000051357 -0.000051503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226362 RMS 0.000107604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000235123 RMS 0.000063277 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 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 0.01289 0.01426 0.01994 0.02060 Eigenvalues --- 0.04128 0.04141 0.05182 0.05311 0.05533 Eigenvalues --- 0.06295 0.06458 0.06640 0.06883 0.06894 Eigenvalues --- 0.07731 0.07877 0.08190 0.08285 0.08699 Eigenvalues --- 0.09831 0.09895 0.10932 0.14958 0.14980 Eigenvalues --- 0.15901 0.19256 0.22681 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36091 Eigenvalues --- 0.36188 0.36369 0.37218 0.39377 0.41511 Eigenvalues --- 0.43176 0.513051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D9 D42 D8 D41 D6 1 0.21887 0.21887 0.21565 0.21565 0.21565 D39 D5 D38 D3 D36 1 0.21565 0.21244 0.21244 0.21116 0.21116 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.57946 0.00000 0.00000 0.00599 2 R2 -0.06460 -0.00308 -0.00011 0.01289 3 R3 -0.00417 0.00000 0.00000 0.01426 4 R4 -0.00347 0.00000 -0.00010 0.01994 5 R5 -0.06460 0.00308 0.00000 0.02060 6 R6 -0.00417 0.00000 0.00000 0.04128 7 R7 -0.00347 0.00000 0.00000 0.04141 8 R8 0.06460 -0.00308 -0.00019 0.05182 9 R9 0.00000 0.00000 0.00000 0.05311 10 R10 0.06460 0.00308 0.00000 0.05533 11 R11 0.00000 0.00000 0.00000 0.06295 12 R12 0.00417 0.00000 0.00000 0.06458 13 R13 0.00347 0.00000 0.00000 0.06640 14 R14 0.00417 0.00000 0.00002 0.06883 15 R15 0.00347 0.00000 0.00000 0.06894 16 R16 -0.57946 0.00000 -0.00004 0.07731 17 A1 -0.10819 -0.00920 0.00000 0.07877 18 A2 -0.04609 -0.01057 0.00000 0.08190 19 A3 -0.00889 0.01421 0.00000 0.08285 20 A4 0.04578 0.01142 0.00000 0.08699 21 A5 0.02031 -0.00988 0.00000 0.09831 22 A6 0.01814 0.00123 -0.00011 0.09895 23 A7 -0.10819 0.00920 0.00014 0.10932 24 A8 -0.04609 0.01057 0.00000 0.14958 25 A9 -0.00889 -0.01421 0.00000 0.14980 26 A10 0.04578 -0.01142 0.00000 0.15901 27 A11 0.02031 0.00988 0.00000 0.19256 28 A12 0.01814 -0.00123 0.00006 0.22681 29 A13 0.00000 0.00000 0.00000 0.36030 30 A14 0.00992 0.00464 0.00000 0.36030 31 A15 -0.00992 -0.00464 0.00000 0.36030 32 A16 0.00000 0.00000 0.00000 0.36058 33 A17 0.00992 -0.00464 0.00000 0.36058 34 A18 -0.00992 0.00464 0.00000 0.36058 35 A19 -0.04578 0.01142 0.00000 0.36091 36 A20 -0.02031 -0.00988 -0.00006 0.36188 37 A21 -0.01814 0.00123 0.00000 0.36369 38 A22 -0.04578 -0.01142 -0.00015 0.37218 39 A23 -0.02031 0.00988 0.00000 0.39377 40 A24 -0.01814 -0.00123 0.00000 0.41511 41 A25 0.10819 -0.00920 0.00000 0.43176 42 A26 0.04609 -0.01057 -0.00048 0.51305 43 A27 0.00889 0.01421 0.000001000.00000 44 A28 0.10819 0.00920 0.000001000.00000 45 A29 0.04609 0.01057 0.000001000.00000 46 A30 0.00889 -0.01421 0.000001000.00000 47 D1 0.00000 0.20345 0.000001000.00000 48 D2 0.01180 0.20794 0.000001000.00000 49 D3 0.00069 0.21116 0.000001000.00000 50 D4 -0.01180 0.20794 0.000001000.00000 51 D5 0.00000 0.21244 0.000001000.00000 52 D6 -0.01111 0.21565 0.000001000.00000 53 D7 -0.00069 0.21116 0.000001000.00000 54 D8 0.01111 0.21565 0.000001000.00000 55 D9 0.00000 0.21887 0.000001000.00000 56 D10 0.05463 -0.09698 0.000001000.00000 57 D11 0.05262 -0.09604 0.000001000.00000 58 D12 0.16625 -0.08278 0.000001000.00000 59 D13 0.16423 -0.08184 0.000001000.00000 60 D14 -0.01386 -0.08883 0.000001000.00000 61 D15 -0.01587 -0.08789 0.000001000.00000 62 D16 -0.05463 -0.09698 0.000001000.00000 63 D17 -0.05262 -0.09604 0.000001000.00000 64 D18 -0.16625 -0.08278 0.000001000.00000 65 D19 -0.16423 -0.08184 0.000001000.00000 66 D20 0.01386 -0.08883 0.000001000.00000 67 D21 0.01587 -0.08789 0.000001000.00000 68 D22 -0.16625 -0.08278 0.000001000.00000 69 D23 0.01386 -0.08883 0.000001000.00000 70 D24 -0.16423 -0.08184 0.000001000.00000 71 D25 0.01587 -0.08789 0.000001000.00000 72 D26 0.16625 -0.08278 0.000001000.00000 73 D27 -0.01386 -0.08883 0.000001000.00000 74 D28 0.16423 -0.08184 0.000001000.00000 75 D29 -0.01587 -0.08789 0.000001000.00000 76 D30 -0.05463 -0.09698 0.000001000.00000 77 D31 -0.05262 -0.09604 0.000001000.00000 78 D32 0.05463 -0.09698 0.000001000.00000 79 D33 0.05262 -0.09604 0.000001000.00000 80 D34 0.00000 0.20345 0.000001000.00000 81 D35 -0.01180 0.20794 0.000001000.00000 82 D36 -0.00069 0.21116 0.000001000.00000 83 D37 0.01180 0.20794 0.000001000.00000 84 D38 0.00000 0.21244 0.000001000.00000 85 D39 0.01111 0.21565 0.000001000.00000 86 D40 0.00069 0.21116 0.000001000.00000 87 D41 -0.01111 0.21565 0.000001000.00000 88 D42 0.00000 0.21887 0.000001000.00000 RFO step: Lambda0=5.993337664D-03 Lambda=-3.07361097D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089401 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000065 ClnCor: largest displacement from symmetrization is 4.04D-03 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04765 -0.00004 0.00000 -0.00352 -0.00375 4.04391 R2 2.61072 -0.00024 0.00000 -0.00041 -0.00019 2.61053 R3 2.02935 0.00001 0.00000 0.00008 0.00008 2.02944 R4 2.03009 -0.00004 0.00000 -0.00008 -0.00008 2.03001 R5 2.61072 -0.00024 0.00000 -0.00038 -0.00019 2.61053 R6 2.02935 0.00001 0.00000 0.00008 0.00008 2.02944 R7 2.03009 -0.00004 0.00000 -0.00008 -0.00008 2.03001 R8 2.61072 -0.00024 0.00000 -0.00041 -0.00019 2.61053 R9 2.03425 -0.00010 0.00000 -0.00020 -0.00020 2.03406 R10 2.61072 -0.00024 0.00000 -0.00038 -0.00019 2.61053 R11 2.03425 -0.00010 0.00000 -0.00020 -0.00020 2.03406 R12 2.02935 0.00001 0.00000 0.00008 0.00008 2.02944 R13 2.03009 -0.00004 0.00000 -0.00008 -0.00008 2.03001 R14 2.02935 0.00001 0.00000 0.00008 0.00008 2.02944 R15 2.03009 -0.00004 0.00000 -0.00008 -0.00008 2.03001 R16 4.04765 -0.00004 0.00000 -0.00352 -0.00375 4.04391 A1 1.80348 0.00002 0.00000 0.00075 0.00082 1.80430 A2 1.76220 0.00008 0.00000 0.00150 0.00181 1.76401 A3 1.59476 0.00000 0.00000 0.00047 0.00004 1.59480 A4 2.08858 -0.00003 0.00000 -0.00020 -0.00016 2.08842 A5 2.07508 -0.00003 0.00000 -0.00072 -0.00076 2.07433 A6 2.00211 0.00001 0.00000 -0.00049 -0.00049 2.00162 A7 1.80348 0.00002 0.00000 0.00084 0.00082 1.80430 A8 1.76220 0.00008 0.00000 0.00160 0.00181 1.76401 A9 1.59476 0.00000 0.00000 0.00033 0.00004 1.59480 A10 2.08858 -0.00003 0.00000 -0.00031 -0.00016 2.08842 A11 2.07508 -0.00003 0.00000 -0.00062 -0.00076 2.07433 A12 2.00211 0.00001 0.00000 -0.00050 -0.00049 2.00162 A13 2.12395 0.00001 0.00000 -0.00027 -0.00092 2.12304 A14 2.04995 -0.00001 0.00000 -0.00022 0.00011 2.05006 A15 2.04995 -0.00001 0.00000 -0.00026 0.00011 2.05006 A16 2.12395 0.00001 0.00000 -0.00027 -0.00092 2.12304 A17 2.04995 -0.00001 0.00000 -0.00026 0.00011 2.05006 A18 2.04995 -0.00001 0.00000 -0.00022 0.00011 2.05006 A19 2.08858 -0.00003 0.00000 -0.00020 -0.00016 2.08842 A20 2.07508 -0.00003 0.00000 -0.00072 -0.00076 2.07433 A21 2.00211 0.00001 0.00000 -0.00049 -0.00049 2.00162 A22 2.08858 -0.00003 0.00000 -0.00031 -0.00016 2.08842 A23 2.07508 -0.00003 0.00000 -0.00062 -0.00076 2.07433 A24 2.00211 0.00001 0.00000 -0.00050 -0.00049 2.00162 A25 1.80348 0.00002 0.00000 0.00075 0.00082 1.80430 A26 1.76220 0.00008 0.00000 0.00150 0.00181 1.76401 A27 1.59476 0.00000 0.00000 0.00047 0.00004 1.59480 A28 1.80348 0.00002 0.00000 0.00084 0.00082 1.80430 A29 1.76220 0.00008 0.00000 0.00160 0.00181 1.76401 A30 1.59476 0.00000 0.00000 0.00033 0.00004 1.59480 D1 0.00000 0.00000 0.00000 0.00101 0.00000 0.00000 D2 -2.17007 -0.00001 0.00000 0.00035 -0.00092 -2.17098 D3 2.09716 -0.00003 0.00000 0.00059 -0.00064 2.09651 D4 2.17007 0.00001 0.00000 0.00171 0.00092 2.17098 D5 0.00000 0.00000 0.00000 0.00105 0.00000 0.00000 D6 -2.01596 -0.00002 0.00000 0.00130 0.00027 -2.01569 D7 -2.09716 0.00003 0.00000 0.00150 0.00064 -2.09651 D8 2.01596 0.00002 0.00000 0.00084 -0.00027 2.01569 D9 0.00000 0.00000 0.00000 0.00108 0.00000 0.00000 D10 -1.13202 0.00005 0.00000 0.00103 0.00121 -1.13081 D11 1.63697 0.00004 0.00000 -0.00127 -0.00088 1.63609 D12 -3.07106 -0.00005 0.00000 -0.00126 -0.00155 -3.07261 D13 -0.30207 -0.00006 0.00000 -0.00357 -0.00364 -0.30571 D14 0.59836 0.00005 0.00000 0.00180 0.00150 0.59986 D15 -2.91583 0.00004 0.00000 -0.00050 -0.00059 -2.91642 D16 1.13202 -0.00005 0.00000 -0.00199 -0.00121 1.13081 D17 -1.63697 -0.00004 0.00000 0.00032 0.00088 -1.63609 D18 3.07106 0.00005 0.00000 0.00044 0.00155 3.07261 D19 0.30207 0.00006 0.00000 0.00276 0.00364 0.30571 D20 -0.59836 -0.00005 0.00000 -0.00268 -0.00150 -0.59986 D21 2.91583 -0.00004 0.00000 -0.00037 0.00059 2.91642 D22 -3.07106 -0.00005 0.00000 -0.00126 -0.00155 -3.07261 D23 0.59836 0.00005 0.00000 0.00180 0.00150 0.59986 D24 -0.30207 -0.00006 0.00000 -0.00357 -0.00364 -0.30571 D25 -2.91583 0.00004 0.00000 -0.00050 -0.00059 -2.91642 D26 3.07106 0.00005 0.00000 0.00044 0.00155 3.07261 D27 -0.59836 -0.00005 0.00000 -0.00268 -0.00150 -0.59986 D28 0.30207 0.00006 0.00000 0.00276 0.00364 0.30571 D29 2.91583 -0.00004 0.00000 -0.00037 0.00059 2.91642 D30 -1.13202 0.00005 0.00000 0.00103 0.00121 -1.13081 D31 1.63697 0.00004 0.00000 -0.00127 -0.00088 1.63609 D32 1.13202 -0.00005 0.00000 -0.00199 -0.00121 1.13081 D33 -1.63697 -0.00004 0.00000 0.00032 0.00088 -1.63609 D34 0.00000 0.00000 0.00000 0.00101 0.00000 0.00000 D35 -2.17007 -0.00001 0.00000 0.00035 -0.00092 -2.17098 D36 2.09716 -0.00003 0.00000 0.00059 -0.00064 2.09651 D37 2.17007 0.00001 0.00000 0.00171 0.00092 2.17098 D38 0.00000 0.00000 0.00000 0.00105 0.00000 0.00000 D39 -2.01596 -0.00002 0.00000 0.00130 0.00027 -2.01569 D40 -2.09716 0.00003 0.00000 0.00150 0.00064 -2.09651 D41 2.01596 0.00002 0.00000 0.00084 -0.00027 2.01569 D42 0.00000 0.00000 0.00000 0.00108 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.002362 0.001800 NO RMS Displacement 0.001020 0.001200 YES Predicted change in Energy=-1.169800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055735 -0.070691 -0.293596 2 6 0 0.055735 -0.070691 1.846347 3 6 0 1.399364 -0.041542 2.165993 4 6 0 1.399364 -0.041542 -0.613242 5 6 0 2.197027 1.040088 1.846347 6 6 0 2.197027 1.040087 -0.293596 7 1 0 -0.520526 -0.953148 -0.499802 8 1 0 -0.503216 0.846307 -0.319380 9 1 0 -0.520526 -0.953148 2.052553 10 1 0 -0.503216 0.846307 1.872132 11 1 0 1.888377 -0.984231 2.341468 12 1 0 1.888377 -0.984231 -0.788717 13 1 0 3.250321 1.002950 2.052553 14 1 0 1.769295 2.025156 1.872132 15 1 0 3.250321 1.002950 -0.499802 16 1 0 1.769295 2.025155 -0.319380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.139943 0.000000 3 C 2.802814 1.381435 0.000000 4 C 1.381435 2.802814 2.779235 0.000000 5 C 3.224641 2.412252 1.381435 2.802814 0.000000 6 C 2.412252 3.224641 2.802814 1.381435 2.139943 7 H 1.073931 2.572007 3.409321 2.128350 4.106397 8 H 1.074234 2.417372 3.253486 2.120010 3.466877 9 H 2.572007 1.073931 2.128350 3.409321 3.376478 10 H 2.417372 1.074234 2.120010 3.253486 2.707310 11 H 3.337168 2.106722 1.076377 3.139762 2.106722 12 H 2.106722 3.337168 3.139762 1.076377 3.337168 13 H 4.106397 3.376478 2.128350 3.409321 1.073931 14 H 3.466877 2.707310 2.120010 3.253486 1.074234 15 H 3.376478 4.106397 3.409321 2.128350 2.572007 16 H 2.707310 3.466877 3.253486 2.120010 2.417372 6 7 8 9 10 6 C 0.000000 7 H 3.376478 0.000000 8 H 2.707310 1.808561 0.000000 9 H 4.106397 2.552355 2.977315 0.000000 10 H 3.466877 2.977315 2.191512 1.808561 0.000000 11 H 3.337168 3.725130 4.018794 2.426366 3.048092 12 H 2.106722 2.426366 3.048092 3.725130 4.018794 13 H 2.572007 4.955817 4.442932 4.248012 3.761134 14 H 2.417372 4.442932 3.369973 3.761134 2.560076 15 H 1.073931 4.248012 3.761134 4.955817 4.442932 16 H 1.074234 3.761134 2.560076 4.442932 3.369973 11 12 13 14 15 11 H 0.000000 12 H 3.130185 0.000000 13 H 2.426366 3.725130 0.000000 14 H 3.048092 4.018794 1.808561 0.000000 15 H 3.725130 2.426366 2.552355 2.977315 0.000000 16 H 4.018794 3.048092 2.977315 2.191512 1.808561 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 -1.206126 1.069971 0.178478 2 6 0 -1.206126 -1.069971 0.178478 3 6 0 0.000000 -1.389617 -0.414353 4 6 0 0.000000 1.389617 -0.414353 5 6 0 1.206126 -1.069971 0.178478 6 6 0 1.206126 1.069971 0.178478 7 1 0 -2.124006 1.276177 -0.339502 8 1 0 -1.280038 1.095756 1.249856 9 1 0 -2.124006 -1.276177 -0.339502 10 1 0 -1.280038 -1.095756 1.249856 11 1 0 0.000000 -1.565093 -1.476330 12 1 0 0.000000 1.565093 -1.476330 13 1 0 2.124006 -1.276177 -0.339502 14 1 0 1.280038 -1.095756 1.249856 15 1 0 2.124006 1.276177 -0.339502 16 1 0 1.280038 1.095756 1.249856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358520 3.7591566 2.3809444 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 131072 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 228.8485539573 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=4687656. SCF Done: E(RHF) = -231.602801764 A.U. after 8 cycles Convg = 0.2902D-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 -0.000035740 -0.000069889 0.000011026 2 6 -0.000035740 -0.000069889 -0.000011026 3 6 -0.000040708 0.000078475 -0.000109449 4 6 -0.000040708 0.000078475 0.000109449 5 6 0.000077718 -0.000011033 -0.000011026 6 6 0.000077718 -0.000011033 0.000011026 7 1 0.000015435 -0.000014150 0.000014580 8 1 -0.000002740 0.000003191 -0.000065115 9 1 0.000015435 -0.000014150 -0.000014580 10 1 -0.000002740 0.000003191 0.000065115 11 1 -0.000015612 0.000030096 0.000106436 12 1 -0.000015612 0.000030096 -0.000106436 13 1 0.000002679 -0.000020767 -0.000014580 14 1 -0.000001030 0.000004078 0.000065115 15 1 0.000002679 -0.000020767 0.000014580 16 1 -0.000001030 0.000004078 -0.000065115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109449 RMS 0.000047722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125375 RMS 0.000030944 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 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 0.01424 0.01676 0.01846 0.02062 Eigenvalues --- 0.04130 0.04135 0.04484 0.05310 0.05537 Eigenvalues --- 0.06294 0.06465 0.06646 0.06895 0.06949 Eigenvalues --- 0.07787 0.07872 0.08189 0.08286 0.08703 Eigenvalues --- 0.09551 0.09842 0.10319 0.14946 0.14969 Eigenvalues --- 0.15914 0.19258 0.22437 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36092 Eigenvalues --- 0.36201 0.36369 0.37101 0.39376 0.41508 Eigenvalues --- 0.43173 0.514561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D42 D9 D41 D8 D39 1 0.21886 0.21886 0.21562 0.21562 0.21562 D6 D38 D5 D36 D3 1 0.21562 0.21238 0.21238 0.21117 0.21117 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.57945 0.00000 0.00000 0.00599 2 R2 -0.06460 -0.00308 0.00000 0.01424 3 R3 -0.00417 0.00000 -0.00009 0.01676 4 R4 -0.00347 0.00000 0.00010 0.01846 5 R5 -0.06460 0.00308 0.00000 0.02062 6 R6 -0.00417 0.00000 0.00000 0.04130 7 R7 -0.00347 0.00000 0.00000 0.04135 8 R8 0.06460 -0.00308 0.00002 0.04484 9 R9 0.00000 0.00000 0.00000 0.05310 10 R10 0.06460 0.00308 0.00000 0.05537 11 R11 0.00000 0.00000 0.00000 0.06294 12 R12 0.00417 0.00000 0.00000 0.06465 13 R13 0.00347 0.00000 0.00000 0.06646 14 R14 0.00417 0.00000 0.00000 0.06895 15 R15 0.00347 0.00000 0.00006 0.06949 16 R16 -0.57945 0.00000 -0.00001 0.07787 17 A1 -0.10819 -0.00919 0.00000 0.07872 18 A2 -0.04606 -0.01054 0.00000 0.08189 19 A3 -0.00898 0.01420 0.00000 0.08286 20 A4 0.04605 0.01140 0.00000 0.08703 21 A5 0.02042 -0.00986 -0.00005 0.09551 22 A6 0.01827 0.00123 0.00000 0.09842 23 A7 -0.10819 0.00919 0.00011 0.10319 24 A8 -0.04606 0.01054 0.00000 0.14946 25 A9 -0.00898 -0.01420 0.00000 0.14969 26 A10 0.04605 -0.01140 0.00000 0.15914 27 A11 0.02042 0.00986 0.00000 0.19258 28 A12 0.01827 -0.00123 0.00020 0.22437 29 A13 0.00000 0.00000 0.00000 0.36030 30 A14 0.00990 0.00467 0.00000 0.36030 31 A15 -0.00990 -0.00467 0.00000 0.36030 32 A16 0.00000 0.00000 0.00000 0.36058 33 A17 0.00990 -0.00467 0.00000 0.36058 34 A18 -0.00990 0.00467 0.00000 0.36058 35 A19 -0.04605 0.01140 0.00000 0.36092 36 A20 -0.02042 -0.00986 0.00001 0.36201 37 A21 -0.01827 0.00123 0.00000 0.36369 38 A22 -0.04605 -0.01140 -0.00004 0.37101 39 A23 -0.02042 0.00986 0.00000 0.39376 40 A24 -0.01827 -0.00123 0.00000 0.41508 41 A25 0.10819 -0.00919 0.00000 0.43173 42 A26 0.04606 -0.01054 0.00008 0.51456 43 A27 0.00898 0.01420 0.000001000.00000 44 A28 0.10819 0.00919 0.000001000.00000 45 A29 0.04606 0.01054 0.000001000.00000 46 A30 0.00898 -0.01420 0.000001000.00000 47 D1 0.00000 0.20349 0.000001000.00000 48 D2 0.01191 0.20793 0.000001000.00000 49 D3 0.00074 0.21117 0.000001000.00000 50 D4 -0.01191 0.20793 0.000001000.00000 51 D5 0.00000 0.21238 0.000001000.00000 52 D6 -0.01117 0.21562 0.000001000.00000 53 D7 -0.00074 0.21117 0.000001000.00000 54 D8 0.01117 0.21562 0.000001000.00000 55 D9 0.00000 0.21886 0.000001000.00000 56 D10 0.05466 -0.09699 0.000001000.00000 57 D11 0.05264 -0.09604 0.000001000.00000 58 D12 0.16619 -0.08283 0.000001000.00000 59 D13 0.16417 -0.08187 0.000001000.00000 60 D14 -0.01380 -0.08885 0.000001000.00000 61 D15 -0.01582 -0.08789 0.000001000.00000 62 D16 -0.05466 -0.09699 0.000001000.00000 63 D17 -0.05264 -0.09604 0.000001000.00000 64 D18 -0.16619 -0.08283 0.000001000.00000 65 D19 -0.16417 -0.08187 0.000001000.00000 66 D20 0.01380 -0.08885 0.000001000.00000 67 D21 0.01582 -0.08789 0.000001000.00000 68 D22 -0.16619 -0.08283 0.000001000.00000 69 D23 0.01380 -0.08885 0.000001000.00000 70 D24 -0.16417 -0.08187 0.000001000.00000 71 D25 0.01582 -0.08789 0.000001000.00000 72 D26 0.16619 -0.08283 0.000001000.00000 73 D27 -0.01380 -0.08885 0.000001000.00000 74 D28 0.16417 -0.08187 0.000001000.00000 75 D29 -0.01582 -0.08789 0.000001000.00000 76 D30 -0.05466 -0.09699 0.000001000.00000 77 D31 -0.05264 -0.09604 0.000001000.00000 78 D32 0.05466 -0.09699 0.000001000.00000 79 D33 0.05264 -0.09604 0.000001000.00000 80 D34 0.00000 0.20349 0.000001000.00000 81 D35 -0.01191 0.20793 0.000001000.00000 82 D36 -0.00074 0.21117 0.000001000.00000 83 D37 0.01191 0.20793 0.000001000.00000 84 D38 0.00000 0.21238 0.000001000.00000 85 D39 0.01117 0.21562 0.000001000.00000 86 D40 0.00074 0.21117 0.000001000.00000 87 D41 -0.01117 0.21562 0.000001000.00000 88 D42 0.00000 0.21886 0.000001000.00000 RFO step: Lambda0=5.993709036D-03 Lambda=-1.41031179D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083441 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.38D-03 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04391 0.00004 0.00000 0.00010 0.00002 4.04392 R2 2.61053 0.00002 0.00000 -0.00007 0.00001 2.61054 R3 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R4 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R5 2.61053 0.00002 0.00000 -0.00006 0.00001 2.61054 R6 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R7 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R8 2.61053 0.00002 0.00000 -0.00007 0.00001 2.61054 R9 2.03406 -0.00002 0.00000 -0.00001 -0.00001 2.03404 R10 2.61053 0.00002 0.00000 -0.00006 0.00001 2.61054 R11 2.03406 -0.00002 0.00000 -0.00001 -0.00001 2.03404 R12 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R14 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R15 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R16 4.04391 0.00004 0.00000 0.00010 0.00002 4.04392 A1 1.80430 -0.00003 0.00000 0.00010 0.00012 1.80442 A2 1.76401 0.00002 0.00000 -0.00009 0.00002 1.76403 A3 1.59480 0.00004 0.00000 0.00034 0.00020 1.59500 A4 2.08842 0.00000 0.00000 -0.00023 -0.00021 2.08821 A5 2.07433 -0.00001 0.00000 0.00008 0.00007 2.07439 A6 2.00162 0.00000 0.00000 -0.00002 -0.00002 2.00160 A7 1.80430 -0.00003 0.00000 0.00013 0.00012 1.80442 A8 1.76401 0.00002 0.00000 -0.00005 0.00002 1.76403 A9 1.59480 0.00004 0.00000 0.00030 0.00020 1.59500 A10 2.08842 0.00000 0.00000 -0.00027 -0.00021 2.08821 A11 2.07433 -0.00001 0.00000 0.00012 0.00007 2.07439 A12 2.00162 0.00000 0.00000 -0.00003 -0.00002 2.00160 A13 2.12304 0.00013 0.00000 0.00076 0.00054 2.12357 A14 2.05006 -0.00006 0.00000 -0.00017 -0.00006 2.04999 A15 2.05006 -0.00006 0.00000 -0.00019 -0.00006 2.04999 A16 2.12304 0.00013 0.00000 0.00076 0.00054 2.12357 A17 2.05006 -0.00006 0.00000 -0.00019 -0.00006 2.04999 A18 2.05006 -0.00006 0.00000 -0.00017 -0.00006 2.04999 A19 2.08842 0.00000 0.00000 -0.00023 -0.00021 2.08821 A20 2.07433 -0.00001 0.00000 0.00008 0.00007 2.07439 A21 2.00162 0.00000 0.00000 -0.00002 -0.00002 2.00160 A22 2.08842 0.00000 0.00000 -0.00027 -0.00021 2.08821 A23 2.07433 -0.00001 0.00000 0.00012 0.00007 2.07439 A24 2.00162 0.00000 0.00000 -0.00003 -0.00002 2.00160 A25 1.80430 -0.00003 0.00000 0.00010 0.00012 1.80442 A26 1.76401 0.00002 0.00000 -0.00009 0.00002 1.76403 A27 1.59480 0.00004 0.00000 0.00034 0.00020 1.59500 A28 1.80430 -0.00003 0.00000 0.00013 0.00012 1.80442 A29 1.76401 0.00002 0.00000 -0.00005 0.00002 1.76403 A30 1.59480 0.00004 0.00000 0.00030 0.00020 1.59500 D1 0.00000 0.00000 0.00000 0.00034 0.00000 0.00000 D2 -2.17098 0.00001 0.00000 0.00061 0.00017 -2.17081 D3 2.09651 0.00000 0.00000 0.00057 0.00015 2.09666 D4 2.17098 -0.00001 0.00000 0.00010 -0.00017 2.17081 D5 0.00000 0.00000 0.00000 0.00036 0.00000 0.00000 D6 -2.01569 -0.00001 0.00000 0.00033 -0.00002 -2.01571 D7 -2.09651 0.00000 0.00000 0.00014 -0.00015 -2.09666 D8 2.01569 0.00001 0.00000 0.00041 0.00002 2.01571 D9 0.00000 0.00000 0.00000 0.00037 0.00000 0.00000 D10 -1.13081 0.00001 0.00000 0.00050 0.00056 -1.13026 D11 1.63609 0.00003 0.00000 0.00164 0.00177 1.63786 D12 -3.07261 0.00001 0.00000 0.00064 0.00054 -3.07207 D13 -0.30571 0.00003 0.00000 0.00179 0.00176 -0.30395 D14 0.59986 0.00003 0.00000 0.00099 0.00089 0.60075 D15 -2.91642 0.00005 0.00000 0.00213 0.00210 -2.91432 D16 1.13081 -0.00001 0.00000 -0.00083 -0.00056 1.13026 D17 -1.63609 -0.00003 0.00000 -0.00196 -0.00177 -1.63786 D18 3.07261 -0.00001 0.00000 -0.00092 -0.00054 3.07207 D19 0.30571 -0.00003 0.00000 -0.00206 -0.00176 0.30395 D20 -0.59986 -0.00003 0.00000 -0.00129 -0.00089 -0.60075 D21 2.91642 -0.00005 0.00000 -0.00243 -0.00210 2.91432 D22 -3.07261 0.00001 0.00000 0.00064 0.00054 -3.07207 D23 0.59986 0.00003 0.00000 0.00099 0.00089 0.60075 D24 -0.30571 0.00003 0.00000 0.00179 0.00176 -0.30395 D25 -2.91642 0.00005 0.00000 0.00213 0.00210 -2.91432 D26 3.07261 -0.00001 0.00000 -0.00092 -0.00054 3.07207 D27 -0.59986 -0.00003 0.00000 -0.00129 -0.00089 -0.60075 D28 0.30571 -0.00003 0.00000 -0.00206 -0.00176 0.30395 D29 2.91642 -0.00005 0.00000 -0.00243 -0.00210 2.91432 D30 -1.13081 0.00001 0.00000 0.00050 0.00056 -1.13026 D31 1.63609 0.00003 0.00000 0.00164 0.00177 1.63786 D32 1.13081 -0.00001 0.00000 -0.00083 -0.00056 1.13026 D33 -1.63609 -0.00003 0.00000 -0.00196 -0.00177 -1.63786 D34 0.00000 0.00000 0.00000 0.00034 0.00000 0.00000 D35 -2.17098 0.00001 0.00000 0.00061 0.00017 -2.17081 D36 2.09651 0.00000 0.00000 0.00057 0.00015 2.09666 D37 2.17098 -0.00001 0.00000 0.00010 -0.00017 2.17081 D38 0.00000 0.00000 0.00000 0.00036 0.00000 0.00000 D39 -2.01569 -0.00001 0.00000 0.00033 -0.00002 -2.01571 D40 -2.09651 0.00000 0.00000 0.00014 -0.00015 -2.09666 D41 2.01569 0.00001 0.00000 0.00041 0.00002 2.01571 D42 0.00000 0.00000 0.00000 0.00037 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003516 0.001800 NO RMS Displacement 0.000712 0.001200 YES Predicted change in Energy=-6.691248D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055500 -0.070637 -0.293601 2 6 0 0.055500 -0.070637 1.846352 3 6 0 1.399082 -0.040998 2.166165 4 6 0 1.399082 -0.040998 -0.613414 5 6 0 2.197118 1.040311 1.846352 6 6 0 2.197118 1.040311 -0.293601 7 1 0 -0.520284 -0.953405 -0.499829 8 1 0 -0.503925 0.846075 -0.319597 9 1 0 -0.520284 -0.953405 2.052580 10 1 0 -0.503925 0.846075 1.872349 11 1 0 1.887962 -0.983431 2.343329 12 1 0 1.887962 -0.983431 -0.790577 13 1 0 3.250391 1.002605 2.052580 14 1 0 1.769893 2.025601 1.872349 15 1 0 3.250391 1.002605 -0.499829 16 1 0 1.769893 2.025601 -0.319597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.139953 0.000000 3 C 2.802951 1.381438 0.000000 4 C 1.381438 2.802951 2.779578 0.000000 5 C 3.224923 2.412619 1.381438 2.802951 0.000000 6 C 2.412619 3.224923 2.802951 1.381438 2.139953 7 H 1.073935 2.572036 3.409395 2.128228 4.106548 8 H 1.074241 2.417572 3.253820 2.120061 3.467664 9 H 2.572036 1.073935 2.128228 3.409395 3.376641 10 H 2.417572 1.074241 2.120061 3.253820 2.708142 11 H 3.338339 2.106678 1.076369 3.141578 2.106678 12 H 2.106678 3.338339 3.141578 1.076369 3.338339 13 H 4.106548 3.376641 2.128228 3.409395 1.073935 14 H 3.467664 2.708142 2.120061 3.253820 1.074241 15 H 3.376641 4.106548 3.409395 2.128228 2.572036 16 H 2.708142 3.467664 3.253820 2.120061 2.417572 6 7 8 9 10 6 C 0.000000 7 H 3.376641 0.000000 8 H 2.708142 1.808557 0.000000 9 H 4.106548 2.552409 2.977519 0.000000 10 H 3.467664 2.977519 2.191946 1.808557 0.000000 11 H 3.338339 3.726137 4.019874 2.425920 3.047956 12 H 2.106678 2.425920 3.047956 3.726137 4.019874 13 H 2.572036 4.955679 4.443716 4.247819 3.761897 14 H 2.417572 4.443716 3.371373 3.761897 2.561548 15 H 1.073935 4.247819 3.761897 4.955679 4.443716 16 H 1.074241 3.761897 2.561548 4.443716 3.371373 11 12 13 14 15 11 H 0.000000 12 H 3.133906 0.000000 13 H 2.425920 3.726137 0.000000 14 H 3.047956 4.019874 1.808557 0.000000 15 H 3.726137 2.425920 2.552409 2.977519 0.000000 16 H 4.019874 3.047956 2.977519 2.191946 1.808557 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 -1.206310 1.069976 0.178373 2 6 0 -1.206310 -1.069976 0.178373 3 6 0 0.000000 -1.389789 -0.414001 4 6 0 0.000000 1.389789 -0.414001 5 6 0 1.206310 -1.069976 0.178373 6 6 0 1.206310 1.069976 0.178373 7 1 0 -2.123910 1.276204 -0.340103 8 1 0 -1.280774 1.095973 1.249714 9 1 0 -2.123910 -1.276204 -0.340103 10 1 0 -1.280774 -1.095973 1.249714 11 1 0 0.000000 -1.566953 -1.475690 12 1 0 0.000000 1.566953 -1.475690 13 1 0 2.123910 -1.276204 -0.340103 14 1 0 1.280774 -1.095973 1.249714 15 1 0 2.123910 1.276204 -0.340103 16 1 0 1.280774 1.095973 1.249714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352474 3.7587778 2.3803485 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 131072 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 228.8359367247 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=4687656. SCF Done: E(RHF) = -231.602802460 A.U. after 7 cycles Convg = 0.6672D-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 -0.000018517 -0.000024534 0.000005487 2 6 -0.000018517 -0.000024534 -0.000005487 3 6 -0.000013586 0.000026190 -0.000005906 4 6 -0.000013586 0.000026190 0.000005906 5 6 0.000030721 0.000001008 -0.000005487 6 6 0.000030721 0.000001008 0.000005487 7 1 0.000007344 -0.000004405 -0.000001684 8 1 0.000002551 0.000004572 -0.000014979 9 1 0.000007344 -0.000004405 0.000001684 10 1 0.000002551 0.000004572 0.000014979 11 1 -0.000002678 0.000005163 0.000008215 12 1 -0.000002678 0.000005163 -0.000008215 13 1 -0.000000629 -0.000008541 0.000001684 14 1 -0.000005206 0.000000548 0.000014979 15 1 -0.000000629 -0.000008541 -0.000001684 16 1 -0.000005206 0.000000548 -0.000014979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030721 RMS 0.000012268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039812 RMS 0.000009164 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 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 0.01680 0.01813 0.02061 Eigenvalues --- 0.04117 0.04130 0.04135 0.05311 0.05536 Eigenvalues --- 0.06294 0.06465 0.06647 0.06896 0.06968 Eigenvalues --- 0.07872 0.07946 0.08189 0.08286 0.08703 Eigenvalues --- 0.09358 0.09843 0.10332 0.14953 0.14976 Eigenvalues --- 0.15916 0.19262 0.22398 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36093 Eigenvalues --- 0.36217 0.36369 0.37117 0.39376 0.41511 Eigenvalues --- 0.43173 0.522321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D42 D9 D39 D6 D41 1 0.21886 0.21886 0.21562 0.21562 0.21562 D8 D38 D5 D36 D3 1 0.21562 0.21238 0.21238 0.21117 0.21117 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.57948 0.00000 0.00000 0.00599 2 R2 -0.06459 -0.00308 0.00000 0.01424 3 R3 -0.00417 0.00000 0.00001 0.01680 4 R4 -0.00347 0.00000 0.00001 0.01813 5 R5 -0.06459 0.00308 0.00000 0.02061 6 R6 -0.00417 0.00000 -0.00001 0.04117 7 R7 -0.00347 0.00000 0.00000 0.04130 8 R8 0.06459 -0.00308 0.00000 0.04135 9 R9 0.00000 0.00000 0.00000 0.05311 10 R10 0.06459 0.00308 0.00000 0.05536 11 R11 0.00000 0.00000 0.00000 0.06294 12 R12 0.00417 0.00000 0.00000 0.06465 13 R13 0.00347 0.00000 0.00000 0.06647 14 R14 0.00417 0.00000 0.00000 0.06896 15 R15 0.00347 0.00000 0.00002 0.06968 16 R16 -0.57948 0.00000 0.00000 0.07872 17 A1 -0.10820 -0.00918 -0.00001 0.07946 18 A2 -0.04610 -0.01054 0.00000 0.08189 19 A3 -0.00895 0.01420 0.00000 0.08286 20 A4 0.04607 0.01139 0.00000 0.08703 21 A5 0.02045 -0.00986 -0.00003 0.09358 22 A6 0.01829 0.00123 0.00000 0.09843 23 A7 -0.10820 0.00918 0.00003 0.10332 24 A8 -0.04610 0.01054 0.00000 0.14953 25 A9 -0.00895 -0.01420 0.00000 0.14976 26 A10 0.04607 -0.01139 0.00000 0.15916 27 A11 0.02045 0.00986 0.00000 0.19262 28 A12 0.01829 -0.00123 0.00006 0.22398 29 A13 0.00000 0.00000 0.00000 0.36030 30 A14 0.00989 0.00465 0.00000 0.36030 31 A15 -0.00989 -0.00465 0.00000 0.36030 32 A16 0.00000 0.00000 0.00000 0.36058 33 A17 0.00989 -0.00465 0.00000 0.36058 34 A18 -0.00989 0.00465 0.00000 0.36058 35 A19 -0.04607 0.01139 0.00000 0.36093 36 A20 -0.02045 -0.00986 0.00000 0.36217 37 A21 -0.01829 0.00123 0.00000 0.36369 38 A22 -0.04607 -0.01139 -0.00001 0.37117 39 A23 -0.02045 0.00986 0.00000 0.39376 40 A24 -0.01829 -0.00123 0.00000 0.41511 41 A25 0.10820 -0.00918 0.00000 0.43173 42 A26 0.04610 -0.01054 0.00003 0.52232 43 A27 0.00895 0.01420 0.000001000.00000 44 A28 0.10820 0.00918 0.000001000.00000 45 A29 0.04610 0.01054 0.000001000.00000 46 A30 0.00895 -0.01420 0.000001000.00000 47 D1 0.00000 0.20349 0.000001000.00000 48 D2 0.01192 0.20793 0.000001000.00000 49 D3 0.00074 0.21117 0.000001000.00000 50 D4 -0.01192 0.20793 0.000001000.00000 51 D5 0.00000 0.21238 0.000001000.00000 52 D6 -0.01118 0.21562 0.000001000.00000 53 D7 -0.00074 0.21117 0.000001000.00000 54 D8 0.01118 0.21562 0.000001000.00000 55 D9 0.00000 0.21886 0.000001000.00000 56 D10 0.05462 -0.09699 0.000001000.00000 57 D11 0.05260 -0.09604 0.000001000.00000 58 D12 0.16617 -0.08283 0.000001000.00000 59 D13 0.16415 -0.08189 0.000001000.00000 60 D14 -0.01382 -0.08885 0.000001000.00000 61 D15 -0.01583 -0.08790 0.000001000.00000 62 D16 -0.05462 -0.09699 0.000001000.00000 63 D17 -0.05260 -0.09604 0.000001000.00000 64 D18 -0.16617 -0.08283 0.000001000.00000 65 D19 -0.16415 -0.08189 0.000001000.00000 66 D20 0.01382 -0.08885 0.000001000.00000 67 D21 0.01583 -0.08790 0.000001000.00000 68 D22 -0.16617 -0.08283 0.000001000.00000 69 D23 0.01382 -0.08885 0.000001000.00000 70 D24 -0.16415 -0.08189 0.000001000.00000 71 D25 0.01583 -0.08790 0.000001000.00000 72 D26 0.16617 -0.08283 0.000001000.00000 73 D27 -0.01382 -0.08885 0.000001000.00000 74 D28 0.16415 -0.08189 0.000001000.00000 75 D29 -0.01583 -0.08790 0.000001000.00000 76 D30 -0.05462 -0.09699 0.000001000.00000 77 D31 -0.05260 -0.09604 0.000001000.00000 78 D32 0.05462 -0.09699 0.000001000.00000 79 D33 0.05260 -0.09604 0.000001000.00000 80 D34 0.00000 0.20349 0.000001000.00000 81 D35 -0.01192 0.20793 0.000001000.00000 82 D36 -0.00074 0.21117 0.000001000.00000 83 D37 0.01192 0.20793 0.000001000.00000 84 D38 0.00000 0.21238 0.000001000.00000 85 D39 0.01118 0.21562 0.000001000.00000 86 D40 0.00074 0.21117 0.000001000.00000 87 D41 -0.01118 0.21562 0.000001000.00000 88 D42 0.00000 0.21886 0.000001000.00000 RFO step: Lambda0=5.993502256D-03 Lambda=-5.88552546D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015262 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.05D-05 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04392 0.00001 0.00000 0.00006 0.00006 4.04399 R2 2.61054 0.00001 0.00000 0.00002 0.00002 2.61056 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R5 2.61054 0.00001 0.00000 0.00002 0.00002 2.61056 R6 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R7 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R8 2.61054 0.00001 0.00000 0.00002 0.00002 2.61056 R9 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R10 2.61054 0.00001 0.00000 0.00002 0.00002 2.61056 R11 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R14 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R15 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R16 4.04392 0.00001 0.00000 0.00006 0.00006 4.04399 A1 1.80442 -0.00001 0.00000 -0.00001 -0.00001 1.80441 A2 1.76403 0.00001 0.00000 0.00004 0.00004 1.76407 A3 1.59500 0.00001 0.00000 0.00012 0.00012 1.59512 A4 2.08821 0.00000 0.00000 -0.00010 -0.00010 2.08811 A5 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07438 A6 2.00160 0.00000 0.00000 0.00004 0.00004 2.00164 A7 1.80442 -0.00001 0.00000 -0.00001 -0.00001 1.80441 A8 1.76403 0.00001 0.00000 0.00004 0.00004 1.76407 A9 1.59500 0.00001 0.00000 0.00012 0.00012 1.59512 A10 2.08821 0.00000 0.00000 -0.00010 -0.00010 2.08811 A11 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07438 A12 2.00160 0.00000 0.00000 0.00004 0.00004 2.00164 A13 2.12357 0.00004 0.00000 0.00020 0.00020 2.12378 A14 2.04999 -0.00002 0.00000 -0.00009 -0.00008 2.04991 A15 2.04999 -0.00002 0.00000 -0.00009 -0.00008 2.04991 A16 2.12357 0.00004 0.00000 0.00020 0.00020 2.12378 A17 2.04999 -0.00002 0.00000 -0.00009 -0.00008 2.04991 A18 2.04999 -0.00002 0.00000 -0.00009 -0.00008 2.04991 A19 2.08821 0.00000 0.00000 -0.00010 -0.00010 2.08811 A20 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07438 A21 2.00160 0.00000 0.00000 0.00004 0.00004 2.00164 A22 2.08821 0.00000 0.00000 -0.00010 -0.00010 2.08811 A23 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07438 A24 2.00160 0.00000 0.00000 0.00004 0.00004 2.00164 A25 1.80442 -0.00001 0.00000 -0.00001 -0.00001 1.80441 A26 1.76403 0.00001 0.00000 0.00004 0.00004 1.76407 A27 1.59500 0.00001 0.00000 0.00012 0.00012 1.59512 A28 1.80442 -0.00001 0.00000 -0.00001 -0.00001 1.80441 A29 1.76403 0.00001 0.00000 0.00004 0.00004 1.76407 A30 1.59500 0.00001 0.00000 0.00012 0.00012 1.59512 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.17081 0.00000 0.00000 0.00010 0.00009 -2.17072 D3 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 D4 2.17081 0.00000 0.00000 -0.00009 -0.00009 2.17072 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.01571 -0.00001 0.00000 -0.00007 -0.00007 -2.01578 D7 -2.09666 0.00000 0.00000 -0.00002 -0.00002 -2.09668 D8 2.01571 0.00001 0.00000 0.00007 0.00007 2.01578 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.13026 0.00000 0.00000 0.00009 0.00009 -1.13017 D11 1.63786 0.00000 0.00000 0.00016 0.00017 1.63803 D12 -3.07207 0.00000 0.00000 0.00009 0.00009 -3.07198 D13 -0.30395 0.00000 0.00000 0.00017 0.00017 -0.30378 D14 0.60075 0.00001 0.00000 0.00023 0.00023 0.60097 D15 -2.91432 0.00001 0.00000 0.00030 0.00030 -2.91402 D16 1.13026 0.00000 0.00000 -0.00009 -0.00009 1.13017 D17 -1.63786 0.00000 0.00000 -0.00017 -0.00017 -1.63803 D18 3.07207 0.00000 0.00000 -0.00009 -0.00009 3.07198 D19 0.30395 0.00000 0.00000 -0.00017 -0.00017 0.30378 D20 -0.60075 -0.00001 0.00000 -0.00023 -0.00023 -0.60097 D21 2.91432 -0.00001 0.00000 -0.00031 -0.00030 2.91402 D22 -3.07207 0.00000 0.00000 0.00009 0.00009 -3.07198 D23 0.60075 0.00001 0.00000 0.00023 0.00023 0.60097 D24 -0.30395 0.00000 0.00000 0.00017 0.00017 -0.30378 D25 -2.91432 0.00001 0.00000 0.00030 0.00030 -2.91402 D26 3.07207 0.00000 0.00000 -0.00009 -0.00009 3.07198 D27 -0.60075 -0.00001 0.00000 -0.00023 -0.00023 -0.60097 D28 0.30395 0.00000 0.00000 -0.00017 -0.00017 0.30378 D29 2.91432 -0.00001 0.00000 -0.00031 -0.00030 2.91402 D30 -1.13026 0.00000 0.00000 0.00009 0.00009 -1.13017 D31 1.63786 0.00000 0.00000 0.00016 0.00017 1.63803 D32 1.13026 0.00000 0.00000 -0.00009 -0.00009 1.13017 D33 -1.63786 0.00000 0.00000 -0.00017 -0.00017 -1.63803 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.17081 0.00000 0.00000 0.00010 0.00009 -2.17072 D36 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 D37 2.17081 0.00000 0.00000 -0.00009 -0.00009 2.17072 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.01571 -0.00001 0.00000 -0.00007 -0.00007 -2.01578 D40 -2.09666 0.00000 0.00000 -0.00002 -0.00002 -2.09668 D41 2.01571 0.00001 0.00000 0.00007 0.00007 2.01578 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000371 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-2.942581D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.14 1.5528 3.2261 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3814 1.5089 1.3161 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3814 1.3161 1.5089 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3814 1.3161 1.5089 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(5,6) 2.14 3.2261 1.5528 -DE/DX = 0.0 ! ! A1 A(2,1,4) 103.3858 100.0 64.1121 -DE/DX = 0.0 ! ! A2 A(2,1,7) 101.0713 111.1992 98.0785 -DE/DX = 0.0 ! ! A3 A(2,1,8) 91.3867 112.3225 108.8385 -DE/DX = 0.0 ! ! A4 A(4,1,7) 119.6455 112.7375 121.8675 -DE/DX = 0.0 ! ! A5 A(4,1,8) 118.8541 112.8417 121.8227 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.6834 107.715 116.3095 -DE/DX = 0.0 ! ! A7 A(1,2,3) 103.3858 100.0 64.1121 -DE/DX = 0.0 ! ! A8 A(1,2,9) 101.0713 111.1992 98.0785 -DE/DX = 0.0 ! ! A9 A(1,2,10) 91.3867 112.3225 108.8385 -DE/DX = 0.0 ! ! A10 A(3,2,9) 119.6455 112.7375 121.8675 -DE/DX = 0.0 ! ! A11 A(3,2,10) 118.8541 112.8417 121.8227 -DE/DX = 0.0 ! ! A12 A(9,2,10) 114.6834 107.715 116.3095 -DE/DX = 0.0 ! ! A13 A(2,3,5) 121.6718 124.8058 124.8058 -DE/DX = 0.0 ! ! A14 A(2,3,11) 117.4559 115.5065 119.6797 -DE/DX = 0.0 ! ! A15 A(5,3,11) 117.4559 119.6797 115.5065 -DE/DX = 0.0 ! ! A16 A(1,4,6) 121.6718 124.8058 124.8058 -DE/DX = 0.0 ! ! A17 A(1,4,12) 117.4559 115.5065 119.6797 -DE/DX = 0.0 ! ! A18 A(6,4,12) 117.4559 119.6797 115.5065 -DE/DX = 0.0 ! ! A19 A(3,5,13) 119.6455 121.8675 112.7375 -DE/DX = 0.0 ! ! A20 A(3,5,14) 118.8541 121.8227 112.8417 -DE/DX = 0.0 ! ! A21 A(13,5,14) 114.6834 116.3095 107.715 -DE/DX = 0.0 ! ! A22 A(4,6,15) 119.6455 121.8675 112.7375 -DE/DX = 0.0 ! ! A23 A(4,6,16) 118.8541 121.8227 112.8417 -DE/DX = 0.0 ! ! A24 A(15,6,16) 114.6834 116.3095 107.715 -DE/DX = 0.0 ! ! A25 A(3,5,6) 103.3858 64.1121 100.0 -DE/DX = 0.0 ! ! A26 A(6,5,13) 101.0713 98.0785 111.1992 -DE/DX = 0.0 ! ! A27 A(6,5,14) 91.3867 108.8385 112.3225 -DE/DX = 0.0 ! ! A28 A(4,6,5) 103.3858 64.1121 100.0 -DE/DX = 0.0 ! ! A29 A(5,6,15) 101.0713 98.0785 111.1992 -DE/DX = 0.0 ! ! A30 A(5,6,16) 91.3867 108.8385 112.3225 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -124.3781 -119.2978 -121.5904 -DE/DX = 0.0 ! ! D3 D(4,1,2,10) 120.1299 119.9012 116.9816 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 124.3781 119.2978 121.5904 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -115.4919 -120.801 -121.4279 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -120.1299 -119.9012 -116.9816 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 115.4919 120.801 121.4279 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) -64.7589 -114.6688 -95.8716 -DE/DX = 0.0 ! ! D11 D(2,1,4,12) 93.8427 64.2899 83.0466 -DE/DX = 0.0 ! ! D12 D(7,1,4,6) -176.0164 127.1653 -179.1081 -DE/DX = 0.0 ! ! D13 D(7,1,4,12) -17.4148 -53.876 -0.1899 -DE/DX = 0.0 ! ! D14 D(8,1,4,6) 34.4202 4.854 1.0921 -DE/DX = 0.0 ! ! D15 D(8,1,4,12) -166.9782 -176.1874 -179.9897 -DE/DX = 0.0 ! ! D16 D(1,2,3,5) 64.7589 114.6688 95.8716 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -93.8427 -64.2899 -83.0466 -DE/DX = 0.0 ! ! D18 D(9,2,3,5) 176.0164 -127.1653 179.1081 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 17.4148 53.876 0.1899 -DE/DX = 0.0 ! ! D20 D(10,2,3,5) -34.4202 -4.854 -1.0921 -DE/DX = 0.0 ! ! D21 D(10,2,3,11) 166.9782 176.1874 179.9897 -DE/DX = 0.0 ! ! D22 D(2,3,5,13) -176.0164 -179.1081 127.1653 -DE/DX = 0.0 ! ! D23 D(2,3,5,14) 34.4202 1.0921 4.854 -DE/DX = 0.0 ! ! D24 D(11,3,5,13) -17.4148 -0.1899 -53.876 -DE/DX = 0.0 ! ! D25 D(11,3,5,14) -166.9782 -179.9897 -176.1874 -DE/DX = 0.0 ! ! D26 D(1,4,6,15) 176.0164 179.1081 -127.1653 -DE/DX = 0.0 ! ! D27 D(1,4,6,16) -34.4202 -1.0921 -4.854 -DE/DX = 0.0 ! ! D28 D(12,4,6,15) 17.4148 0.1899 53.876 -DE/DX = 0.0 ! ! D29 D(12,4,6,16) 166.9782 179.9897 176.1874 -DE/DX = 0.0 ! ! D30 D(2,3,5,6) -64.7589 -95.8716 -114.6688 -DE/DX = 0.0 ! ! D31 D(11,3,5,6) 93.8427 83.0466 64.2899 -DE/DX = 0.0 ! ! D32 D(1,4,6,5) 64.7589 95.8716 114.6688 -DE/DX = 0.0 ! ! D33 D(12,4,6,5) -93.8427 -83.0466 -64.2899 -DE/DX = 0.0 ! ! D34 D(3,5,6,4) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D35 D(3,5,6,15) -124.3781 -121.5904 -119.2978 -DE/DX = 0.0 ! ! D36 D(3,5,6,16) 120.1299 116.9816 119.9012 -DE/DX = 0.0 ! ! D37 D(13,5,6,4) 124.3781 121.5904 119.2978 -DE/DX = 0.0 ! ! D38 D(13,5,6,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D39 D(13,5,6,16) -115.4919 -121.4279 -120.801 -DE/DX = 0.0 ! ! D40 D(14,5,6,4) -120.1299 -116.9816 -119.9012 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) 115.4919 121.4279 120.801 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055500 -0.070637 -0.293601 2 6 0 0.055500 -0.070637 1.846352 3 6 0 1.399082 -0.040998 2.166165 4 6 0 1.399082 -0.040998 -0.613414 5 6 0 2.197118 1.040311 1.846352 6 6 0 2.197118 1.040311 -0.293601 7 1 0 -0.520284 -0.953405 -0.499829 8 1 0 -0.503925 0.846075 -0.319597 9 1 0 -0.520284 -0.953405 2.052580 10 1 0 -0.503925 0.846075 1.872349 11 1 0 1.887962 -0.983431 2.343329 12 1 0 1.887962 -0.983431 -0.790577 13 1 0 3.250391 1.002605 2.052580 14 1 0 1.769893 2.025601 1.872349 15 1 0 3.250391 1.002605 -0.499829 16 1 0 1.769893 2.025601 -0.319597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.139953 0.000000 3 C 2.802951 1.381438 0.000000 4 C 1.381438 2.802951 2.779578 0.000000 5 C 3.224923 2.412619 1.381438 2.802951 0.000000 6 C 2.412619 3.224923 2.802951 1.381438 2.139953 7 H 1.073935 2.572036 3.409395 2.128228 4.106548 8 H 1.074241 2.417572 3.253820 2.120061 3.467664 9 H 2.572036 1.073935 2.128228 3.409395 3.376641 10 H 2.417572 1.074241 2.120061 3.253820 2.708142 11 H 3.338339 2.106678 1.076369 3.141578 2.106678 12 H 2.106678 3.338339 3.141578 1.076369 3.338339 13 H 4.106548 3.376641 2.128228 3.409395 1.073935 14 H 3.467664 2.708142 2.120061 3.253820 1.074241 15 H 3.376641 4.106548 3.409395 2.128228 2.572036 16 H 2.708142 3.467664 3.253820 2.120061 2.417572 6 7 8 9 10 6 C 0.000000 7 H 3.376641 0.000000 8 H 2.708142 1.808557 0.000000 9 H 4.106548 2.552409 2.977519 0.000000 10 H 3.467664 2.977519 2.191946 1.808557 0.000000 11 H 3.338339 3.726137 4.019874 2.425920 3.047956 12 H 2.106678 2.425920 3.047956 3.726137 4.019874 13 H 2.572036 4.955679 4.443716 4.247819 3.761897 14 H 2.417572 4.443716 3.371373 3.761897 2.561548 15 H 1.073935 4.247819 3.761897 4.955679 4.443716 16 H 1.074241 3.761897 2.561548 4.443716 3.371373 11 12 13 14 15 11 H 0.000000 12 H 3.133906 0.000000 13 H 2.425920 3.726137 0.000000 14 H 3.047956 4.019874 1.808557 0.000000 15 H 3.726137 2.425920 2.552409 2.977519 0.000000 16 H 4.019874 3.047956 2.977519 2.191946 1.808557 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 -1.206310 1.069976 0.178373 2 6 0 -1.206310 -1.069976 0.178373 3 6 0 0.000000 -1.389789 -0.414001 4 6 0 0.000000 1.389789 -0.414001 5 6 0 1.206310 -1.069976 0.178373 6 6 0 1.206310 1.069976 0.178373 7 1 0 -2.123910 1.276204 -0.340103 8 1 0 -1.280774 1.095973 1.249714 9 1 0 -2.123910 -1.276204 -0.340103 10 1 0 -1.280774 -1.095973 1.249714 11 1 0 0.000000 -1.566953 -1.475690 12 1 0 0.000000 1.566953 -1.475690 13 1 0 2.123910 -1.276204 -0.340103 14 1 0 1.280774 -1.095973 1.249714 15 1 0 2.123910 1.276204 -0.340103 16 1 0 1.280774 1.095973 1.249714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352474 3.7587778 2.3803485 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09240 -1.03910 -0.94467 -0.87852 Alpha occ. eigenvalues -- -0.77586 -0.72507 -0.66474 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54064 -0.52288 -0.50442 -0.48524 Alpha occ. eigenvalues -- -0.47663 -0.31347 -0.29215 Alpha virt. eigenvalues -- 0.14563 0.17068 0.26439 0.28738 0.30577 Alpha virt. eigenvalues -- 0.31837 0.34070 0.35700 0.37636 0.38687 Alpha virt. eigenvalues -- 0.38926 0.42537 0.43027 0.48104 0.53553 Alpha virt. eigenvalues -- 0.59316 0.63304 0.84107 0.87174 0.96816 Alpha virt. eigenvalues -- 0.96899 0.98631 1.00488 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08306 1.09472 1.12985 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25690 1.25785 1.31745 1.32588 1.32652 Alpha virt. eigenvalues -- 1.36834 1.37296 1.37365 1.40835 1.41341 Alpha virt. eigenvalues -- 1.43863 1.46681 1.47398 1.61231 1.78591 Alpha virt. eigenvalues -- 1.84843 1.86661 1.97388 2.11069 2.63461 Alpha virt. eigenvalues -- 2.69592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342173 0.081157 -0.032994 0.439237 -0.020016 -0.105855 2 C 0.081157 5.342173 0.439237 -0.032994 -0.105855 -0.020016 3 C -0.032994 0.439237 5.281964 -0.086029 0.439237 -0.032994 4 C 0.439237 -0.032994 -0.086029 5.281964 -0.032994 0.439237 5 C -0.020016 -0.105855 0.439237 -0.032994 5.342173 0.081157 6 C -0.105855 -0.020016 -0.032994 0.439237 0.081157 5.342173 7 H 0.392458 -0.009493 0.000417 -0.044217 0.000120 0.003247 8 H 0.395195 -0.016290 -0.000075 -0.054305 0.000333 0.000909 9 H -0.009493 0.392458 -0.044217 0.000417 0.003247 0.000120 10 H -0.016290 0.395195 -0.054305 -0.000075 0.000909 0.000333 11 H 0.000474 -0.043457 0.407753 -0.000293 -0.043457 0.000474 12 H -0.043457 0.000474 -0.000293 0.407753 0.000474 -0.043457 13 H 0.000120 0.003247 -0.044217 0.000417 0.392458 -0.009493 14 H 0.000333 0.000909 -0.054305 -0.000075 0.395195 -0.016290 15 H 0.003247 0.000120 0.000417 -0.044217 -0.009493 0.392458 16 H 0.000909 0.000333 -0.000075 -0.054305 -0.016290 0.395195 7 8 9 10 11 12 1 C 0.392458 0.395195 -0.009493 -0.016290 0.000474 -0.043457 2 C -0.009493 -0.016290 0.392458 0.395195 -0.043457 0.000474 3 C 0.000417 -0.000075 -0.044217 -0.054305 0.407753 -0.000293 4 C -0.044217 -0.054305 0.000417 -0.000075 -0.000293 0.407753 5 C 0.000120 0.000333 0.003247 0.000909 -0.043457 0.000474 6 C 0.003247 0.000909 0.000120 0.000333 0.000474 -0.043457 7 H 0.468330 -0.023487 -0.000081 0.000226 -0.000007 -0.002368 8 H -0.023487 0.477433 0.000226 -0.001576 -0.000006 0.002373 9 H -0.000081 0.000226 0.468330 -0.023487 -0.002368 -0.000007 10 H 0.000226 -0.001576 -0.023487 0.477433 0.002373 -0.000006 11 H -0.000007 -0.000006 -0.002368 0.002373 0.469714 0.000041 12 H -0.002368 0.002373 -0.000007 -0.000006 0.000041 0.469714 13 H -0.000001 -0.000004 -0.000059 -0.000029 -0.002368 -0.000007 14 H -0.000004 -0.000069 -0.000029 0.001745 0.002373 -0.000006 15 H -0.000059 -0.000029 -0.000001 -0.000004 -0.000007 -0.002368 16 H -0.000029 0.001745 -0.000004 -0.000069 -0.000006 0.002373 13 14 15 16 1 C 0.000120 0.000333 0.003247 0.000909 2 C 0.003247 0.000909 0.000120 0.000333 3 C -0.044217 -0.054305 0.000417 -0.000075 4 C 0.000417 -0.000075 -0.044217 -0.054305 5 C 0.392458 0.395195 -0.009493 -0.016290 6 C -0.009493 -0.016290 0.392458 0.395195 7 H -0.000001 -0.000004 -0.000059 -0.000029 8 H -0.000004 -0.000069 -0.000029 0.001745 9 H -0.000059 -0.000029 -0.000001 -0.000004 10 H -0.000029 0.001745 -0.000004 -0.000069 11 H -0.002368 0.002373 -0.000007 -0.000006 12 H -0.000007 -0.000006 -0.002368 0.002373 13 H 0.468330 -0.023487 -0.000081 0.000226 14 H -0.023487 0.477433 0.000226 -0.001576 15 H -0.000081 0.000226 0.468330 -0.023487 16 H 0.000226 -0.001576 -0.023487 0.477433 Mulliken atomic charges: 1 1 C -0.427198 2 C -0.427198 3 C -0.219520 4 C -0.219520 5 C -0.427198 6 C -0.427198 7 H 0.214948 8 H 0.217628 9 H 0.214948 10 H 0.217628 11 H 0.208765 12 H 0.208765 13 H 0.214948 14 H 0.217628 15 H 0.214948 16 H 0.217628 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005378 2 C 0.005378 3 C -0.010755 4 C -0.010755 5 C 0.005378 6 C 0.005378 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7150 YY= -44.8246 ZZ= -36.1428 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1791 YY= -5.9304 ZZ= 2.7513 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4118 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4196 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2488 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7358 YYYY= -435.1696 ZZZZ= -89.1443 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4668 XXZZ= -68.2315 YYZZ= -75.9995 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288359367247D+02 E-N=-9.960175586526D+02 KE= 2.312137906873D+02 Symmetry A1 KE= 7.439055555606D+01 Symmetry A2 KE= 3.974695107802D+01 Symmetry B1 KE= 4.104613629593D+01 Symmetry B2 KE= 7.603014775725D+01 B after Tr= 2.003210 0.801125 3.048193 Rot= 0.684180 0.684180 0.178601 -0.178601 Ang= 93.66 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,1,B3,3,A2,2,D1,0 C,3,B4,2,A3,1,D2,0 C,4,B5,1,A4,5,D3,0 H,1,B6,4,A5,6,D4,0 H,1,B7,4,A6,6,D5,0 H,2,B8,3,A7,5,D6,0 H,2,B9,3,A8,5,D7,0 H,3,B10,5,A9,6,D8,0 H,4,B11,6,A10,5,D9,0 H,5,B12,3,A11,2,D10,0 H,5,B13,3,A12,2,D11,0 H,6,B14,5,A13,3,D12,0 H,6,B15,5,A14,3,D13,0 Variables: B1=2.13995274 B2=1.38143753 B3=1.38143753 B4=1.38143753 B5=1.38143753 B6=1.07393491 B7=1.07424105 B8=1.07393491 B9=1.07424105 B10=1.07636947 B11=1.07636947 B12=1.07393491 B13=1.07424105 B14=1.07393491 B15=1.07424105 A1=103.3858276 A2=74.73556647 A3=121.67184274 A4=121.67184274 A5=119.64553099 A6=118.85406466 A7=119.64553099 A8=118.85406466 A9=117.45591033 A10=117.45591033 A11=119.64553099 A12=118.85406466 A13=101.07129572 A14=91.38669656 D1=180. D2=64.75886968 D3=-42.38277669 D4=-176.01637001 D5=34.4202139 D6=176.01637001 D7=-34.4202139 D8=93.84272667 D9=-93.84272667 D10=-176.01637001 D11=34.4202139 D12=-124.37813956 D13=120.12992852 1\1\GINC-CX1-7-36-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\19-Mar-2011\0\\# o pt=qst2 freq hf/3-21g geom=connectivity\\Boat TS QST2\\0,1\C,0.0555002 667,-0.0706373859,-0.293600686\C,0.0555002597,-0.0706373623,1.84635205 82\C,1.3990816242,-0.0409976724,2.166164901\C,1.3990816333,-0.04099770 31,-0.6134135206\C,2.1971179367,1.0403105328,1.8463520529\C,2.19711794 37,1.0403105092,-0.2936006912\H,-0.520284436,-0.9534047073,-0.49982875 28\H,-0.5039246448,0.8460750911,-0.3195973936\H,-0.5202844444,-0.95340 46791,2.0525801408\H,-0.5039246519,0.8460751153,1.8723487419\H,1.88796 17128,-0.9834309255,2.3433288393\H,1.8879617231,-0.9834309602,-0.79057 74349\H,3.2503911336,1.0026046223,2.0525801315\H,1.7698933218,2.025600 9097,1.8723487363\H,3.2503911419,1.0026045941,-0.4998287621\H,1.769893 3289,2.0256008854,-0.3195973992\\Version=EM64L-G09RevB.01\State=1-A1\H F=-231.6028025\RMSD=6.672e-09\RMSF=1.227e-05\Dipole=-0.0287058,0.05533 74,0.\Quadrupole=2.2961649,2.1129631,-4.4091281,0.1300229,0.,0.\PG=C02 V [SGV(C2H2),X(C4H8)]\\@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 1 minutes 30.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 19 12:09:23 2011. 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; ------------ Boat TS QST2 ------------ Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.0555002667,-0.0706373859,-0.293600686 C,0,0.0555002597,-0.0706373623,1.8463520582 C,0,1.3990816242,-0.0409976724,2.166164901 C,0,1.3990816333,-0.0409977031,-0.6134135206 C,0,2.1971179367,1.0403105328,1.8463520529 C,0,2.1971179437,1.0403105092,-0.2936006912 H,0,-0.520284436,-0.9534047073,-0.4998287528 H,0,-0.5039246448,0.8460750911,-0.3195973936 H,0,-0.5202844444,-0.9534046791,2.0525801408 H,0,-0.5039246519,0.8460751153,1.8723487419 H,0,1.8879617128,-0.9834309255,2.3433288393 H,0,1.8879617231,-0.9834309602,-0.7905774349 H,0,3.2503911336,1.0026046223,2.0525801315 H,0,1.7698933218,2.0256009097,1.8723487363 H,0,3.2503911419,1.0026045941,-0.4998287621 H,0,1.7698933289,2.0256008854,-0.3195973992 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.14 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3814 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0739 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.3814 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0764 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0764 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.0739 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(5,6) 2.14 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 103.3858 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 101.0713 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 91.3867 calculate D2E/DX2 analytically ! ! A4 A(4,1,7) 119.6455 calculate D2E/DX2 analytically ! ! A5 A(4,1,8) 118.8541 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.6834 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 103.3858 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 101.0713 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 91.3867 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 119.6455 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 118.8541 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 114.6834 calculate D2E/DX2 analytically ! ! A13 A(2,3,5) 121.6718 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 117.4559 calculate D2E/DX2 analytically ! ! A15 A(5,3,11) 117.4559 calculate D2E/DX2 analytically ! ! A16 A(1,4,6) 121.6718 calculate D2E/DX2 analytically ! ! A17 A(1,4,12) 117.4559 calculate D2E/DX2 analytically ! ! A18 A(6,4,12) 117.4559 calculate D2E/DX2 analytically ! ! A19 A(3,5,13) 119.6455 calculate D2E/DX2 analytically ! ! A20 A(3,5,14) 118.8541 calculate D2E/DX2 analytically ! ! A21 A(13,5,14) 114.6834 calculate D2E/DX2 analytically ! ! A22 A(4,6,15) 119.6455 calculate D2E/DX2 analytically ! ! A23 A(4,6,16) 118.8541 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 114.6834 calculate D2E/DX2 analytically ! ! A25 A(3,5,6) 103.3858 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 101.0713 calculate D2E/DX2 analytically ! ! A27 A(6,5,14) 91.3867 calculate D2E/DX2 analytically ! ! A28 A(4,6,5) 103.3858 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 101.0713 calculate D2E/DX2 analytically ! ! A30 A(5,6,16) 91.3867 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -124.3781 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,10) 120.1299 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 124.3781 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,10) -115.4919 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) -120.1299 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,9) 115.4919 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,10) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) -64.7589 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,12) 93.8427 calculate D2E/DX2 analytically ! ! D12 D(7,1,4,6) -176.0164 calculate D2E/DX2 analytically ! ! D13 D(7,1,4,12) -17.4148 calculate D2E/DX2 analytically ! ! D14 D(8,1,4,6) 34.4202 calculate D2E/DX2 analytically ! ! D15 D(8,1,4,12) -166.9782 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,5) 64.7589 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) -93.8427 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,5) 176.0164 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,11) 17.4148 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,5) -34.4202 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,11) 166.9782 calculate D2E/DX2 analytically ! ! D22 D(2,3,5,13) -176.0164 calculate D2E/DX2 analytically ! ! D23 D(2,3,5,14) 34.4202 calculate D2E/DX2 analytically ! ! D24 D(11,3,5,13) -17.4148 calculate D2E/DX2 analytically ! ! D25 D(11,3,5,14) -166.9782 calculate D2E/DX2 analytically ! ! D26 D(1,4,6,15) 176.0164 calculate D2E/DX2 analytically ! ! D27 D(1,4,6,16) -34.4202 calculate D2E/DX2 analytically ! ! D28 D(12,4,6,15) 17.4148 calculate D2E/DX2 analytically ! ! D29 D(12,4,6,16) 166.9782 calculate D2E/DX2 analytically ! ! D30 D(2,3,5,6) -64.7589 calculate D2E/DX2 analytically ! ! D31 D(11,3,5,6) 93.8427 calculate D2E/DX2 analytically ! ! D32 D(1,4,6,5) 64.7589 calculate D2E/DX2 analytically ! ! D33 D(12,4,6,5) -93.8427 calculate D2E/DX2 analytically ! ! D34 D(3,5,6,4) 0.0 calculate D2E/DX2 analytically ! ! D35 D(3,5,6,15) -124.3781 calculate D2E/DX2 analytically ! ! D36 D(3,5,6,16) 120.1299 calculate D2E/DX2 analytically ! ! D37 D(13,5,6,4) 124.3781 calculate D2E/DX2 analytically ! ! D38 D(13,5,6,15) 0.0 calculate D2E/DX2 analytically ! ! D39 D(13,5,6,16) -115.4919 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,4) -120.1299 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) 115.4919 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055500 -0.070637 -0.293601 2 6 0 0.055500 -0.070637 1.846352 3 6 0 1.399082 -0.040998 2.166165 4 6 0 1.399082 -0.040998 -0.613414 5 6 0 2.197118 1.040311 1.846352 6 6 0 2.197118 1.040311 -0.293601 7 1 0 -0.520284 -0.953405 -0.499829 8 1 0 -0.503925 0.846075 -0.319597 9 1 0 -0.520284 -0.953405 2.052580 10 1 0 -0.503925 0.846075 1.872349 11 1 0 1.887962 -0.983431 2.343329 12 1 0 1.887962 -0.983431 -0.790577 13 1 0 3.250391 1.002605 2.052580 14 1 0 1.769893 2.025601 1.872349 15 1 0 3.250391 1.002605 -0.499829 16 1 0 1.769893 2.025601 -0.319597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.139953 0.000000 3 C 2.802951 1.381438 0.000000 4 C 1.381438 2.802951 2.779578 0.000000 5 C 3.224923 2.412619 1.381438 2.802951 0.000000 6 C 2.412619 3.224923 2.802951 1.381438 2.139953 7 H 1.073935 2.572036 3.409395 2.128228 4.106548 8 H 1.074241 2.417572 3.253820 2.120061 3.467664 9 H 2.572036 1.073935 2.128228 3.409395 3.376641 10 H 2.417572 1.074241 2.120061 3.253820 2.708142 11 H 3.338339 2.106678 1.076369 3.141578 2.106678 12 H 2.106678 3.338339 3.141578 1.076369 3.338339 13 H 4.106548 3.376641 2.128228 3.409395 1.073935 14 H 3.467664 2.708142 2.120061 3.253820 1.074241 15 H 3.376641 4.106548 3.409395 2.128228 2.572036 16 H 2.708142 3.467664 3.253820 2.120061 2.417572 6 7 8 9 10 6 C 0.000000 7 H 3.376641 0.000000 8 H 2.708142 1.808557 0.000000 9 H 4.106548 2.552409 2.977519 0.000000 10 H 3.467664 2.977519 2.191946 1.808557 0.000000 11 H 3.338339 3.726137 4.019874 2.425920 3.047956 12 H 2.106678 2.425920 3.047956 3.726137 4.019874 13 H 2.572036 4.955679 4.443716 4.247819 3.761897 14 H 2.417572 4.443716 3.371373 3.761897 2.561548 15 H 1.073935 4.247819 3.761897 4.955679 4.443716 16 H 1.074241 3.761897 2.561548 4.443716 3.371373 11 12 13 14 15 11 H 0.000000 12 H 3.133906 0.000000 13 H 2.425920 3.726137 0.000000 14 H 3.047956 4.019874 1.808557 0.000000 15 H 3.726137 2.425920 2.552409 2.977519 0.000000 16 H 4.019874 3.047956 2.977519 2.191946 1.808557 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 -1.206310 1.069976 0.178373 2 6 0 -1.206310 -1.069976 0.178373 3 6 0 0.000000 -1.389789 -0.414001 4 6 0 0.000000 1.389789 -0.414001 5 6 0 1.206310 -1.069976 0.178373 6 6 0 1.206310 1.069976 0.178373 7 1 0 -2.123910 1.276204 -0.340103 8 1 0 -1.280774 1.095973 1.249714 9 1 0 -2.123910 -1.276204 -0.340103 10 1 0 -1.280774 -1.095973 1.249714 11 1 0 0.000000 -1.566953 -1.475690 12 1 0 0.000000 1.566953 -1.475690 13 1 0 2.123910 -1.276204 -0.340103 14 1 0 1.280774 -1.095973 1.249714 15 1 0 2.123910 1.276204 -0.340103 16 1 0 1.280774 1.095973 1.249714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352474 3.7587778 2.3803485 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 131072 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 228.8359367247 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: chk.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=4687656. SCF Done: E(RHF) = -231.602802460 A.U. after 1 cycles Convg = 0.1228D-08 -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=4652847. 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= 8.23D-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= 5.64D-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= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.06D-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=4653183. 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= 9.74D-03 5.13D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 3.20D-04 4.48D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 4.52D-06 6.37D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 6.84D-08 5.94D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 7.81D-10 4.72D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 6.60D-12 5.20D-07. 7 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 5.21D-14 4.05D-08. Inverted reduced A of dimension 112 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09240 -1.03910 -0.94467 -0.87852 Alpha occ. eigenvalues -- -0.77586 -0.72507 -0.66474 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54064 -0.52288 -0.50442 -0.48524 Alpha occ. eigenvalues -- -0.47663 -0.31347 -0.29215 Alpha virt. eigenvalues -- 0.14563 0.17068 0.26439 0.28738 0.30577 Alpha virt. eigenvalues -- 0.31837 0.34070 0.35700 0.37636 0.38687 Alpha virt. eigenvalues -- 0.38926 0.42537 0.43027 0.48104 0.53553 Alpha virt. eigenvalues -- 0.59316 0.63304 0.84107 0.87174 0.96816 Alpha virt. eigenvalues -- 0.96899 0.98631 1.00488 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08306 1.09472 1.12985 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25690 1.25785 1.31745 1.32588 1.32652 Alpha virt. eigenvalues -- 1.36834 1.37296 1.37365 1.40835 1.41341 Alpha virt. eigenvalues -- 1.43863 1.46681 1.47398 1.61231 1.78591 Alpha virt. eigenvalues -- 1.84843 1.86661 1.97388 2.11069 2.63461 Alpha virt. eigenvalues -- 2.69592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342173 0.081157 -0.032994 0.439237 -0.020016 -0.105855 2 C 0.081157 5.342173 0.439237 -0.032994 -0.105855 -0.020016 3 C -0.032994 0.439237 5.281964 -0.086029 0.439237 -0.032994 4 C 0.439237 -0.032994 -0.086029 5.281964 -0.032994 0.439237 5 C -0.020016 -0.105855 0.439237 -0.032994 5.342173 0.081157 6 C -0.105855 -0.020016 -0.032994 0.439237 0.081157 5.342173 7 H 0.392458 -0.009493 0.000417 -0.044217 0.000120 0.003247 8 H 0.395195 -0.016290 -0.000075 -0.054305 0.000333 0.000909 9 H -0.009493 0.392458 -0.044217 0.000417 0.003247 0.000120 10 H -0.016290 0.395195 -0.054305 -0.000075 0.000909 0.000333 11 H 0.000474 -0.043457 0.407753 -0.000293 -0.043457 0.000474 12 H -0.043457 0.000474 -0.000293 0.407753 0.000474 -0.043457 13 H 0.000120 0.003247 -0.044217 0.000417 0.392458 -0.009493 14 H 0.000333 0.000909 -0.054305 -0.000075 0.395195 -0.016290 15 H 0.003247 0.000120 0.000417 -0.044217 -0.009493 0.392458 16 H 0.000909 0.000333 -0.000075 -0.054305 -0.016290 0.395195 7 8 9 10 11 12 1 C 0.392458 0.395195 -0.009493 -0.016290 0.000474 -0.043457 2 C -0.009493 -0.016290 0.392458 0.395195 -0.043457 0.000474 3 C 0.000417 -0.000075 -0.044217 -0.054305 0.407753 -0.000293 4 C -0.044217 -0.054305 0.000417 -0.000075 -0.000293 0.407753 5 C 0.000120 0.000333 0.003247 0.000909 -0.043457 0.000474 6 C 0.003247 0.000909 0.000120 0.000333 0.000474 -0.043457 7 H 0.468330 -0.023487 -0.000081 0.000226 -0.000007 -0.002368 8 H -0.023487 0.477433 0.000226 -0.001576 -0.000006 0.002373 9 H -0.000081 0.000226 0.468330 -0.023487 -0.002368 -0.000007 10 H 0.000226 -0.001576 -0.023487 0.477433 0.002373 -0.000006 11 H -0.000007 -0.000006 -0.002368 0.002373 0.469714 0.000041 12 H -0.002368 0.002373 -0.000007 -0.000006 0.000041 0.469714 13 H -0.000001 -0.000004 -0.000059 -0.000029 -0.002368 -0.000007 14 H -0.000004 -0.000069 -0.000029 0.001745 0.002373 -0.000006 15 H -0.000059 -0.000029 -0.000001 -0.000004 -0.000007 -0.002368 16 H -0.000029 0.001745 -0.000004 -0.000069 -0.000006 0.002373 13 14 15 16 1 C 0.000120 0.000333 0.003247 0.000909 2 C 0.003247 0.000909 0.000120 0.000333 3 C -0.044217 -0.054305 0.000417 -0.000075 4 C 0.000417 -0.000075 -0.044217 -0.054305 5 C 0.392458 0.395195 -0.009493 -0.016290 6 C -0.009493 -0.016290 0.392458 0.395195 7 H -0.000001 -0.000004 -0.000059 -0.000029 8 H -0.000004 -0.000069 -0.000029 0.001745 9 H -0.000059 -0.000029 -0.000001 -0.000004 10 H -0.000029 0.001745 -0.000004 -0.000069 11 H -0.002368 0.002373 -0.000007 -0.000006 12 H -0.000007 -0.000006 -0.002368 0.002373 13 H 0.468330 -0.023487 -0.000081 0.000226 14 H -0.023487 0.477433 0.000226 -0.001576 15 H -0.000081 0.000226 0.468330 -0.023487 16 H 0.000226 -0.001576 -0.023487 0.477433 Mulliken atomic charges: 1 1 C -0.427198 2 C -0.427198 3 C -0.219520 4 C -0.219520 5 C -0.427198 6 C -0.427198 7 H 0.214948 8 H 0.217628 9 H 0.214948 10 H 0.217628 11 H 0.208765 12 H 0.208765 13 H 0.214948 14 H 0.217628 15 H 0.214948 16 H 0.217628 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005378 2 C 0.005378 3 C -0.010755 4 C -0.010755 5 C 0.005378 6 C 0.005378 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064341 2 C 0.064341 3 C -0.168855 4 C -0.168855 5 C 0.064341 6 C 0.064341 7 H 0.004933 8 H 0.003692 9 H 0.004933 10 H 0.003692 11 H 0.022923 12 H 0.022923 13 H 0.004933 14 H 0.003692 15 H 0.004933 16 H 0.003692 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072966 2 C 0.072966 3 C -0.145932 4 C -0.145932 5 C 0.072966 6 C 0.072966 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): = 587.7711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7150 YY= -44.8246 ZZ= -36.1428 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1791 YY= -5.9304 ZZ= 2.7513 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4118 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4196 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2488 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7358 YYYY= -435.1696 ZZZZ= -89.1443 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4668 XXZZ= -68.2315 YYZZ= -75.9995 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288359367247D+02 E-N=-9.960175582425D+02 KE= 2.312137905499D+02 Symmetry A1 KE= 7.439055551343D+01 Symmetry A2 KE= 3.974695105080D+01 Symmetry B1 KE= 4.104613627109D+01 Symmetry B2 KE= 7.603014771461D+01 Exact polarizability: 74.234 0.000 63.746 0.000 0.000 50.334 Approx polarizability: 74.154 0.000 59.557 0.000 0.000 47.596 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 --- -839.9646 -2.9605 -2.4300 -1.8748 -0.0006 0.0007 Low frequencies --- 0.0086 155.2234 382.0233 ****** 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 -- -839.9646 155.2234 382.0233 Red. masses -- 8.4544 2.2249 5.3888 Frc consts -- 3.5144 0.0316 0.4634 IR Inten -- 1.6216 0.0000 0.0610 Raman Activ -- 27.0155 0.1941 42.0880 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3150 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 0.06 -0.40 -0.03 -0.04 -0.01 -0.16 0.01 0.29 0.00 3 6 -0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 0.00 4 6 -0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 0.00 5 6 0.06 0.40 0.03 -0.04 0.01 0.16 -0.01 0.29 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 0.06 -0.27 -0.03 0.22 -0.12 0.17 0.00 -0.08 0.00 9 1 -0.01 -0.02 -0.03 0.04 0.05 -0.33 0.02 0.28 -0.01 10 1 0.06 0.27 -0.03 -0.22 -0.12 -0.17 0.00 0.08 0.00 11 1 -0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.36 -0.03 12 1 -0.05 0.00 0.00 -0.19 0.00 0.00 0.00 -0.36 -0.03 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 -0.01 -0.02 0.03 -0.04 -0.05 -0.33 -0.02 -0.28 -0.01 16 1 0.06 0.27 0.03 0.22 0.12 -0.17 0.00 -0.08 0.00 4 5 6 A2 B2 A1 Frequencies -- 395.2283 441.9049 459.3461 Red. masses -- 4.5462 2.1413 2.1549 Frc consts -- 0.4184 0.2464 0.2679 IR Inten -- 0.0000 12.2157 0.0034 Raman Activ -- 21.0824 18.1797 1.7906 Depolar (P) -- 0.7500 0.7500 0.1165 Depolar (U) -- 0.8571 0.8571 0.2086 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 0.16 0.21 -0.04 0.00 -0.08 0.09 0.05 -0.07 0.05 3 6 0.14 0.00 0.00 0.00 0.15 -0.01 0.00 0.14 -0.12 4 6 -0.14 0.00 0.00 0.00 0.15 0.01 0.00 -0.14 -0.12 5 6 0.16 -0.21 0.04 0.00 -0.08 0.09 -0.05 -0.07 0.05 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 0.22 0.04 -0.06 -0.24 -0.09 0.20 0.18 0.06 9 1 0.16 0.23 -0.04 0.00 -0.04 0.09 -0.02 0.03 0.14 10 1 0.17 0.22 -0.04 0.06 -0.24 0.09 0.20 -0.18 0.06 11 1 0.17 0.00 0.00 0.00 0.54 -0.07 0.00 0.47 -0.17 12 1 -0.17 0.00 0.00 0.00 0.54 0.07 0.00 -0.47 -0.17 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 -0.16 -0.23 -0.04 0.00 -0.04 -0.09 0.02 -0.03 0.14 16 1 -0.17 -0.22 -0.04 0.06 -0.24 -0.09 -0.20 0.18 0.06 7 8 9 B2 A1 A1 Frequencies -- 459.8305 494.2810 858.5135 Red. masses -- 1.7178 1.8145 1.4368 Frc consts -- 0.2140 0.2612 0.6239 IR Inten -- 2.7677 0.0411 0.1258 Raman Activ -- 0.6442 8.2047 5.1420 Depolar (P) -- 0.7500 0.1987 0.7300 Depolar (U) -- 0.8571 0.3315 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 -0.09 -0.01 -0.03 0.09 0.05 0.02 -0.03 0.00 -0.01 3 6 0.00 0.03 0.12 0.00 -0.10 -0.08 0.00 0.13 0.00 4 6 0.00 0.03 -0.12 0.00 0.10 -0.08 0.00 -0.13 0.00 5 6 0.09 -0.01 -0.03 -0.09 0.05 0.02 0.03 0.00 -0.01 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 0.36 -0.09 0.05 0.32 -0.12 0.04 0.08 -0.21 0.00 9 1 0.04 0.03 -0.28 -0.03 -0.01 0.25 -0.03 -0.38 0.13 10 1 -0.36 -0.09 -0.05 0.32 0.12 0.04 0.08 0.21 0.00 11 1 0.00 0.13 0.10 0.00 -0.31 -0.04 0.00 -0.23 0.07 12 1 0.00 0.13 -0.10 0.00 0.31 -0.04 0.00 0.23 0.07 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 0.04 0.03 0.28 0.03 0.01 0.25 0.03 0.38 0.13 16 1 -0.36 -0.09 0.05 -0.32 -0.12 0.04 -0.08 -0.21 0.00 10 11 12 B1 B2 B1 Frequencies -- 865.5280 872.0874 886.0571 Red. masses -- 1.2601 1.4577 1.0882 Frc consts -- 0.5562 0.6532 0.5034 IR Inten -- 15.9397 71.8243 7.3544 Raman Activ -- 1.1385 6.2429 0.6212 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 -0.03 2 6 -0.03 -0.04 0.03 -0.03 -0.03 -0.02 -0.02 0.01 -0.03 3 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 4 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 5 6 -0.03 0.04 -0.03 0.03 -0.03 -0.02 -0.02 -0.01 0.03 6 6 -0.03 -0.04 -0.03 -0.03 -0.03 0.02 -0.02 0.01 0.03 7 1 0.06 0.29 -0.04 -0.01 -0.38 -0.04 -0.07 0.37 0.20 8 1 -0.12 0.37 0.03 -0.02 0.12 0.02 0.18 -0.18 -0.02 9 1 0.06 -0.29 -0.04 0.01 -0.38 0.04 -0.07 -0.37 0.20 10 1 -0.12 -0.37 0.03 0.02 0.12 -0.02 0.18 0.18 -0.02 11 1 0.06 0.00 0.00 0.00 -0.39 0.09 0.09 0.00 0.00 12 1 0.06 0.00 0.00 0.00 -0.39 -0.09 0.09 0.00 0.00 13 1 0.06 0.29 0.04 -0.01 -0.38 0.04 -0.07 0.37 -0.20 14 1 -0.12 0.37 -0.03 -0.02 0.12 -0.02 0.18 -0.18 0.02 15 1 0.06 -0.29 0.04 0.01 -0.38 -0.04 -0.07 -0.37 -0.20 16 1 -0.12 -0.37 -0.03 0.02 0.12 0.02 0.18 0.18 0.02 13 14 15 A2 A2 A1 Frequencies -- 981.2413 1085.2208 1105.8422 Red. masses -- 1.2295 1.0423 1.8275 Frc consts -- 0.6975 0.7232 1.3167 IR Inten -- 0.0000 0.0000 2.6552 Raman Activ -- 0.7815 3.8326 7.1376 Depolar (P) -- 0.7500 0.7500 0.0479 Depolar (U) -- 0.8571 0.8571 0.0914 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 -0.03 0.00 -0.07 -0.01 -0.01 -0.02 -0.11 0.04 -0.01 3 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 -0.02 4 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.11 -0.02 5 6 -0.03 0.00 0.07 -0.01 0.01 0.02 0.11 0.04 -0.01 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 -0.20 0.27 0.04 -0.26 -0.24 0.01 0.07 0.09 0.01 9 1 -0.11 -0.27 0.19 -0.15 0.25 0.14 -0.20 -0.18 0.23 10 1 0.20 0.27 -0.04 0.26 -0.24 -0.01 0.07 -0.09 0.01 11 1 0.14 0.00 0.00 0.19 0.00 0.00 0.00 0.41 -0.11 12 1 -0.14 0.00 0.00 -0.19 0.00 0.00 0.00 -0.41 -0.11 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 0.11 0.27 0.19 0.15 -0.25 0.14 0.20 0.18 0.23 16 1 -0.20 -0.27 -0.04 -0.26 0.24 -0.01 -0.07 0.09 0.01 16 17 18 B1 B2 A1 Frequencies -- 1119.3104 1131.1664 1160.7299 Red. masses -- 1.0766 1.9129 1.2597 Frc consts -- 0.7947 1.4421 1.0000 IR Inten -- 0.2045 26.5040 0.1534 Raman Activ -- 0.0001 0.1137 19.3102 Depolar (P) -- 0.7500 0.7500 0.3198 Depolar (U) -- 0.8571 0.8571 0.4847 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 -0.02 -0.01 -0.03 -0.14 -0.01 -0.01 -0.06 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 0.03 -0.02 4 6 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 -0.03 -0.02 5 6 -0.02 0.01 0.03 0.14 -0.01 -0.01 0.06 -0.03 0.00 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 0.25 0.25 -0.01 -0.08 0.17 -0.01 0.03 -0.24 0.01 9 1 -0.17 0.19 0.15 -0.32 0.05 0.27 -0.20 0.36 0.10 10 1 0.25 -0.25 -0.01 0.08 0.17 0.01 0.03 0.24 0.01 11 1 0.26 0.00 0.00 0.00 0.18 -0.07 0.00 -0.13 0.00 12 1 0.26 0.00 0.00 0.00 0.18 0.07 0.00 0.13 0.00 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 -0.17 0.19 -0.15 -0.32 0.05 -0.27 0.20 -0.36 0.10 16 1 0.25 -0.25 0.01 0.08 0.17 -0.01 -0.03 -0.24 0.01 19 20 21 B2 A1 A2 Frequencies -- 1162.5722 1188.2808 1198.1912 Red. masses -- 1.2211 1.2187 1.2364 Frc consts -- 0.9724 1.0139 1.0458 IR Inten -- 31.4760 0.0000 0.0000 Raman Activ -- 2.9763 5.4134 6.9370 Depolar (P) -- 0.7500 0.1500 0.7500 Depolar (U) -- 0.8571 0.2609 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 -0.02 -0.03 0.03 0.04 -0.02 -0.02 0.01 -0.07 0.00 3 6 0.00 0.06 -0.04 0.00 -0.03 0.05 0.01 0.00 0.00 4 6 0.00 0.06 0.04 0.00 0.03 0.05 -0.01 0.00 0.00 5 6 0.02 -0.03 0.03 -0.04 -0.02 -0.02 0.01 0.07 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 0.02 -0.09 -0.03 0.02 -0.38 -0.03 0.02 0.36 0.00 9 1 -0.07 0.35 -0.02 0.05 -0.03 -0.02 -0.05 0.33 -0.04 10 1 -0.02 -0.09 0.03 0.02 0.38 -0.03 -0.02 0.36 0.00 11 1 0.00 -0.46 0.05 0.00 0.44 -0.03 0.02 0.00 0.00 12 1 0.00 -0.46 -0.05 0.00 -0.44 -0.03 -0.02 0.00 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 -0.07 0.35 0.02 -0.05 0.03 -0.02 0.05 -0.33 -0.04 16 1 -0.02 -0.09 -0.03 -0.02 -0.38 -0.03 0.02 -0.36 0.00 22 23 24 B2 B1 B2 Frequencies -- 1218.5153 1396.5115 1403.1397 Red. masses -- 1.2706 1.4486 2.0931 Frc consts -- 1.1115 1.6645 2.4280 IR Inten -- 20.3917 3.5299 2.1063 Raman Activ -- 3.2420 7.0448 2.6125 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 -0.03 0.07 0.00 -0.05 -0.02 0.05 0.02 -0.03 -0.09 3 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 0.17 4 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 -0.17 5 6 0.03 0.07 0.00 -0.05 0.02 -0.05 -0.02 -0.03 -0.09 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 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 9 1 -0.05 -0.13 0.09 -0.08 0.11 0.06 -0.07 0.15 0.04 10 1 0.06 -0.45 0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 11 1 0.00 -0.15 0.02 0.50 0.00 0.00 0.00 0.04 0.18 12 1 0.00 -0.15 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 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 -0.05 -0.13 -0.09 -0.08 0.11 -0.06 -0.07 0.15 -0.04 16 1 0.06 -0.45 -0.01 -0.20 0.23 -0.05 0.41 -0.06 0.07 25 26 27 A1 A2 B1 Frequencies -- 1417.6986 1423.5232 1582.9948 Red. masses -- 1.8759 1.3468 1.3354 Frc consts -- 2.2214 1.6080 1.9716 IR Inten -- 0.1056 0.0000 10.4132 Raman Activ -- 9.9432 8.8627 0.0175 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0952 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 -0.01 0.01 0.08 -0.04 0.02 0.06 -0.01 -0.02 -0.03 3 6 0.00 -0.03 -0.15 0.07 0.00 0.00 0.11 0.00 0.00 4 6 0.00 0.03 -0.15 -0.07 0.00 0.00 0.11 0.00 0.00 5 6 0.01 0.01 0.08 -0.04 -0.02 -0.06 -0.01 0.02 0.03 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 -0.39 -0.20 0.06 0.19 0.02 -0.05 -0.15 0.01 -0.03 9 1 0.08 -0.10 -0.06 -0.05 -0.01 0.06 -0.19 0.08 0.24 10 1 -0.39 0.20 0.06 -0.19 0.02 0.05 -0.15 -0.01 -0.03 11 1 0.00 -0.02 -0.17 0.62 0.00 0.00 -0.49 0.00 0.00 12 1 0.00 0.02 -0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 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 -0.08 0.10 -0.06 0.05 0.01 0.06 -0.19 0.08 -0.24 16 1 0.39 -0.20 0.06 0.19 -0.02 0.05 -0.15 -0.01 0.03 28 29 30 A2 B2 B1 Frequencies -- 1599.7549 1671.4826 1687.1072 Red. masses -- 1.1984 1.2691 1.5067 Frc consts -- 1.8069 2.0891 2.5267 IR Inten -- 0.0000 0.5767 0.0554 Raman Activ -- 9.3355 3.5414 23.4395 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.06 -0.01 0.04 0.07 -0.02 -0.02 2 6 0.01 0.00 -0.03 0.06 -0.01 -0.04 0.07 0.02 -0.02 3 6 0.08 0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 4 6 -0.08 0.00 0.00 0.00 0.02 -0.03 -0.10 0.00 0.00 5 6 0.01 0.00 0.03 -0.06 -0.01 -0.04 0.07 -0.02 0.02 6 6 -0.01 0.00 -0.03 0.06 -0.01 0.04 0.07 0.02 0.02 7 1 0.19 0.03 -0.30 0.16 0.03 -0.33 -0.08 0.06 0.27 8 1 0.26 -0.05 0.04 0.32 -0.04 0.06 -0.34 0.09 -0.05 9 1 -0.19 0.03 0.30 -0.16 0.03 0.33 -0.08 -0.06 0.27 10 1 -0.26 -0.05 -0.04 -0.32 -0.04 -0.06 -0.34 -0.09 -0.05 11 1 -0.29 0.00 0.00 0.00 0.00 0.04 0.24 0.00 0.00 12 1 0.29 0.00 0.00 0.00 0.00 -0.04 0.24 0.00 0.00 13 1 -0.19 -0.03 -0.30 0.16 0.03 0.33 -0.08 0.06 -0.27 14 1 -0.26 0.05 0.04 0.32 -0.04 -0.06 -0.34 0.09 0.05 15 1 0.19 -0.03 0.30 -0.16 0.03 -0.33 -0.08 -0.06 -0.27 16 1 0.26 0.05 -0.04 -0.32 -0.04 0.06 -0.34 -0.09 0.05 31 32 33 A1 A2 B2 Frequencies -- 1687.2036 1747.5874 3302.0426 Red. masses -- 1.2401 2.8544 1.0709 Frc consts -- 2.0799 5.1362 6.8797 IR Inten -- 8.4795 0.0000 0.3824 Raman Activ -- 10.5222 22.2304 20.5900 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.04 0.12 0.02 -0.03 -0.02 0.00 0.01 2 6 -0.06 0.01 0.04 -0.12 0.02 0.03 0.02 0.00 -0.01 3 6 0.00 -0.02 -0.03 0.22 0.00 0.00 0.00 -0.01 -0.04 4 6 0.00 0.02 -0.03 -0.22 0.00 0.00 0.00 -0.01 0.04 5 6 0.06 0.01 0.04 -0.12 -0.02 -0.03 -0.02 0.00 -0.01 6 6 0.06 -0.01 0.04 0.12 -0.02 0.03 0.02 0.00 0.01 7 1 0.16 0.01 -0.33 0.00 0.01 0.20 0.22 -0.05 0.13 8 1 0.32 -0.07 0.06 -0.30 0.01 -0.08 0.01 0.00 -0.19 9 1 0.16 -0.01 -0.33 0.00 0.01 -0.20 -0.22 -0.05 -0.13 10 1 0.32 0.07 0.06 0.30 0.01 0.08 -0.01 0.00 0.19 11 1 0.00 0.00 -0.04 -0.38 0.00 0.00 0.00 0.09 0.53 12 1 0.00 0.00 -0.04 0.38 0.00 0.00 0.00 0.09 -0.53 13 1 -0.16 -0.01 -0.33 0.00 -0.01 0.20 0.22 -0.05 -0.13 14 1 -0.32 0.07 0.06 0.30 -0.01 -0.08 0.01 0.00 0.19 15 1 -0.16 0.01 -0.33 0.00 -0.01 -0.20 -0.22 -0.05 0.13 16 1 -0.32 -0.07 0.06 -0.30 -0.01 0.08 -0.01 0.00 -0.19 34 35 36 A2 A1 B2 Frequencies -- 3302.8824 3307.3413 3308.9990 Red. masses -- 1.0590 1.0816 1.0754 Frc consts -- 6.8064 6.9704 6.9378 IR Inten -- 0.0000 27.4277 31.1040 Raman Activ -- 26.9801 77.6264 2.1882 Depolar (P) -- 0.7500 0.7015 0.7500 Depolar (U) -- 0.8571 0.8246 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.01 0.00 0.00 0.02 0.00 -0.02 2 6 0.03 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.02 3 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 -0.01 -0.04 4 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 -0.01 0.04 5 6 0.03 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.02 6 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 0.26 -0.05 0.16 -0.15 0.03 -0.09 -0.17 0.03 -0.10 8 1 0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 0.35 9 1 -0.26 -0.05 -0.16 -0.15 -0.03 -0.09 0.17 0.03 0.10 10 1 -0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 -0.35 11 1 0.00 0.00 0.00 0.00 0.11 0.64 0.00 0.07 0.41 12 1 0.00 0.00 0.00 0.00 -0.11 0.64 0.00 0.07 -0.41 13 1 -0.26 0.05 0.16 0.15 -0.03 -0.09 -0.17 0.03 0.10 14 1 -0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 -0.35 15 1 0.26 0.05 -0.16 0.15 0.03 -0.09 0.17 0.03 -0.10 16 1 0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 0.35 37 38 39 B1 A1 A2 Frequencies -- 3317.5193 3324.6582 3379.7805 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8457 6.9320 7.5045 IR Inten -- 30.9418 1.1052 0.0000 Raman Activ -- 0.2742 361.8977 23.5062 Depolar (P) -- 0.7500 0.0785 0.7500 Depolar (U) -- 0.8571 0.1456 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 -0.03 -0.01 0.02 0.03 0.00 -0.02 0.03 0.01 0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 5 6 -0.03 0.01 -0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 6 6 -0.03 -0.01 -0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 7 1 0.29 -0.06 0.17 -0.26 0.05 -0.15 0.34 -0.07 0.19 8 1 0.02 0.00 -0.36 -0.02 0.00 0.36 -0.03 0.00 0.30 9 1 0.29 0.06 0.17 -0.26 -0.05 -0.15 -0.34 -0.07 -0.19 10 1 0.02 0.00 -0.36 -0.02 0.00 0.36 0.03 0.00 -0.30 11 1 0.00 0.00 0.00 0.00 -0.04 -0.22 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.04 -0.22 0.00 0.00 0.00 13 1 0.29 -0.06 -0.17 0.26 -0.05 -0.15 -0.34 0.07 0.19 14 1 0.02 0.00 0.36 0.02 0.00 0.36 0.03 0.00 0.30 15 1 0.29 0.06 -0.17 0.26 0.05 -0.15 0.34 0.07 -0.19 16 1 0.02 0.00 0.36 0.02 0.00 0.36 -0.03 0.00 -0.30 40 41 42 B2 B1 A1 Frequencies -- 3383.8836 3396.8313 3403.6607 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5731 7.6029 IR Inten -- 1.5770 12.5527 40.1095 Raman Activ -- 36.0420 91.9909 97.7768 Depolar (P) -- 0.7500 0.7500 0.6038 Depolar (U) -- 0.8571 0.8571 0.7530 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 0.03 0.01 0.04 -0.02 -0.01 -0.04 0.02 0.00 0.04 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 6 -0.03 0.01 0.04 -0.02 0.01 0.04 -0.02 0.00 0.04 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 0.31 -0.07 0.17 -0.30 0.06 -0.17 8 1 -0.03 0.00 0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 9 1 -0.33 -0.07 -0.18 0.31 0.07 0.17 -0.30 -0.06 -0.17 10 1 0.03 0.00 -0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 11 1 0.00 -0.03 -0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 12 1 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 0.02 -0.13 13 1 0.33 -0.07 -0.18 0.31 -0.07 -0.17 0.30 -0.06 -0.17 14 1 -0.03 0.00 -0.30 -0.03 0.00 -0.34 -0.03 0.00 -0.34 15 1 -0.33 -0.07 0.18 0.31 0.07 -0.17 0.30 0.06 -0.17 16 1 0.03 0.00 0.30 -0.03 0.00 -0.34 -0.03 0.00 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.93666 480.14044 758.18359 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) 0.21766 0.18039 0.11424 Rotational constants (GHZ): 4.53525 3.75878 2.38035 1 imaginary frequencies ignored. Zero-point vibrational energy 398749.4 (Joules/Mol) 95.30340 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.33 549.65 568.64 635.80 660.90 (Kelvin) 661.59 711.16 1235.21 1245.30 1254.74 1274.84 1411.79 1561.39 1591.06 1610.44 1627.49 1670.03 1672.68 1709.67 1723.93 1753.17 2009.27 2018.80 2039.75 2048.13 2277.57 2301.69 2404.89 2427.37 2427.51 2514.39 4750.90 4752.11 4758.52 4760.91 4773.16 4783.44 4862.74 4868.65 4887.28 4897.10 Zero-point correction= 0.151876 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158449 Thermal correction to Gibbs Free Energy= 0.123685 Sum of electronic and zero-point Energies= -231.450927 Sum of electronic and thermal Energies= -231.445298 Sum of electronic and thermal Enthalpies= -231.444354 Sum of electronic and thermal Free Energies= -231.479118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.836 21.560 73.167 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.058 15.598 8.941 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.128556D-56 -56.890908 -130.996156 Total V=0 0.926583D+13 12.966884 29.857355 Vib (Bot) 0.645655D-69 -69.190000 -159.315862 Vib (Bot) 1 0.130430D+01 0.115379 0.265669 Vib (Bot) 2 0.472614D+00 -0.325494 -0.749477 Vib (Bot) 3 0.452540D+00 -0.344343 -0.792879 Vib (Bot) 4 0.390602D+00 -0.408266 -0.940067 Vib (Bot) 5 0.370483D+00 -0.431232 -0.992947 Vib (Bot) 6 0.369945D+00 -0.431863 -0.994401 Vib (Bot) 7 0.334193D+00 -0.476002 -1.096035 Vib (V=0) 0.465363D+01 0.667792 1.537648 Vib (V=0) 1 0.189686D+01 0.278034 0.640198 Vib (V=0) 2 0.118801D+01 0.074822 0.172283 Vib (V=0) 3 0.117438D+01 0.069810 0.160743 Vib (V=0) 4 0.113448D+01 0.054798 0.126178 Vib (V=0) 5 0.112230D+01 0.050109 0.115381 Vib (V=0) 6 0.112198D+01 0.049985 0.115095 Vib (V=0) 7 0.110140D+01 0.041946 0.096585 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681232D+05 4.833295 11.129072 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018514 -0.000024538 0.000005483 2 6 -0.000018514 -0.000024538 -0.000005483 3 6 -0.000013586 0.000026191 -0.000005900 4 6 -0.000013586 0.000026191 0.000005900 5 6 0.000030723 0.000001003 -0.000005483 6 6 0.000030723 0.000001003 0.000005483 7 1 0.000007344 -0.000004404 -0.000001682 8 1 0.000002549 0.000004573 -0.000014979 9 1 0.000007344 -0.000004404 0.000001682 10 1 0.000002549 0.000004573 0.000014979 11 1 -0.000002680 0.000005165 0.000008213 12 1 -0.000002680 0.000005165 -0.000008213 13 1 -0.000000630 -0.000008540 0.000001682 14 1 -0.000005206 0.000000550 0.000014979 15 1 -0.000000630 -0.000008540 -0.000001682 16 1 -0.000005206 0.000000550 -0.000014979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030723 RMS 0.000012269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039814 RMS 0.000009164 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 --- 0.01701 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05486 0.05885 0.06444 Eigenvalues --- 0.06457 0.06621 0.06645 0.06915 0.07537 Eigenvalues --- 0.08521 0.08741 0.10157 0.13076 0.13194 Eigenvalues --- 0.14243 0.16301 0.22106 0.38563 0.38612 Eigenvalues --- 0.38964 0.39089 0.39275 0.39610 0.39768 Eigenvalues --- 0.39803 0.39882 0.40185 0.40265 0.48022 Eigenvalues --- 0.48504 0.57783 Eigenvectors required to have negative eigenvalues: R16 R1 R5 R10 R8 1 -0.55518 0.55518 -0.14997 0.14997 0.14997 R2 D25 D15 D21 D29 1 -0.14997 0.11744 -0.11744 0.11744 -0.11744 Angle between quadratic step and forces= 49.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016130 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.13D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04392 0.00001 0.00000 0.00006 0.00006 4.04398 R2 2.61054 0.00001 0.00000 0.00001 0.00001 2.61055 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R5 2.61054 0.00001 0.00000 0.00001 0.00001 2.61055 R6 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R7 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R8 2.61054 0.00001 0.00000 0.00001 0.00001 2.61055 R9 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R10 2.61054 0.00001 0.00000 0.00001 0.00001 2.61055 R11 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R14 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R15 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R16 4.04392 0.00001 0.00000 0.00006 0.00006 4.04398 A1 1.80442 -0.00001 0.00000 -0.00001 -0.00001 1.80442 A2 1.76403 0.00001 0.00000 0.00003 0.00003 1.76406 A3 1.59500 0.00001 0.00000 0.00013 0.00013 1.59512 A4 2.08821 0.00000 0.00000 -0.00011 -0.00011 2.08810 A5 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07439 A6 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 A7 1.80442 -0.00001 0.00000 -0.00001 -0.00001 1.80442 A8 1.76403 0.00001 0.00000 0.00003 0.00003 1.76406 A9 1.59500 0.00001 0.00000 0.00013 0.00013 1.59512 A10 2.08821 0.00000 0.00000 -0.00011 -0.00011 2.08810 A11 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07439 A12 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 A13 2.12357 0.00004 0.00000 0.00022 0.00022 2.12379 A14 2.04999 -0.00002 0.00000 -0.00010 -0.00010 2.04989 A15 2.04999 -0.00002 0.00000 -0.00010 -0.00010 2.04989 A16 2.12357 0.00004 0.00000 0.00022 0.00022 2.12379 A17 2.04999 -0.00002 0.00000 -0.00010 -0.00010 2.04989 A18 2.04999 -0.00002 0.00000 -0.00010 -0.00010 2.04989 A19 2.08821 0.00000 0.00000 -0.00011 -0.00011 2.08810 A20 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07439 A21 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 A22 2.08821 0.00000 0.00000 -0.00011 -0.00011 2.08810 A23 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07439 A24 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 A25 1.80442 -0.00001 0.00000 -0.00001 -0.00001 1.80442 A26 1.76403 0.00001 0.00000 0.00003 0.00003 1.76406 A27 1.59500 0.00001 0.00000 0.00013 0.00013 1.59512 A28 1.80442 -0.00001 0.00000 -0.00001 -0.00001 1.80442 A29 1.76403 0.00001 0.00000 0.00003 0.00003 1.76406 A30 1.59500 0.00001 0.00000 0.00013 0.00013 1.59512 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.17081 0.00000 0.00000 0.00011 0.00011 -2.17070 D3 2.09666 0.00000 0.00000 0.00003 0.00003 2.09669 D4 2.17081 0.00000 0.00000 -0.00011 -0.00011 2.17070 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.01571 -0.00001 0.00000 -0.00008 -0.00008 -2.01580 D7 -2.09666 0.00000 0.00000 -0.00003 -0.00003 -2.09669 D8 2.01571 0.00001 0.00000 0.00008 0.00008 2.01580 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.13026 0.00000 0.00000 0.00011 0.00011 -1.13015 D11 1.63786 0.00000 0.00000 0.00014 0.00014 1.63801 D12 -3.07207 0.00000 0.00000 0.00012 0.00012 -3.07194 D13 -0.30395 0.00000 0.00000 0.00016 0.00016 -0.30379 D14 0.60075 0.00001 0.00000 0.00025 0.00025 0.60100 D15 -2.91432 0.00001 0.00000 0.00028 0.00028 -2.91404 D16 1.13026 0.00000 0.00000 -0.00011 -0.00011 1.13015 D17 -1.63786 0.00000 0.00000 -0.00014 -0.00014 -1.63801 D18 3.07207 0.00000 0.00000 -0.00012 -0.00012 3.07194 D19 0.30395 0.00000 0.00000 -0.00016 -0.00016 0.30379 D20 -0.60075 -0.00001 0.00000 -0.00025 -0.00025 -0.60100 D21 2.91432 -0.00001 0.00000 -0.00028 -0.00028 2.91404 D22 -3.07207 0.00000 0.00000 0.00012 0.00012 -3.07194 D23 0.60075 0.00001 0.00000 0.00025 0.00025 0.60100 D24 -0.30395 0.00000 0.00000 0.00016 0.00016 -0.30379 D25 -2.91432 0.00001 0.00000 0.00028 0.00028 -2.91404 D26 3.07207 0.00000 0.00000 -0.00012 -0.00012 3.07194 D27 -0.60075 -0.00001 0.00000 -0.00025 -0.00025 -0.60100 D28 0.30395 0.00000 0.00000 -0.00016 -0.00016 0.30379 D29 2.91432 -0.00001 0.00000 -0.00028 -0.00028 2.91404 D30 -1.13026 0.00000 0.00000 0.00011 0.00011 -1.13015 D31 1.63786 0.00000 0.00000 0.00014 0.00014 1.63801 D32 1.13026 0.00000 0.00000 -0.00011 -0.00011 1.13015 D33 -1.63786 0.00000 0.00000 -0.00014 -0.00014 -1.63801 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.17081 0.00000 0.00000 0.00011 0.00011 -2.17070 D36 2.09666 0.00000 0.00000 0.00003 0.00003 2.09669 D37 2.17081 0.00000 0.00000 -0.00011 -0.00011 2.17070 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.01571 -0.00001 0.00000 -0.00008 -0.00008 -2.01580 D40 -2.09666 0.00000 0.00000 -0.00003 -0.00003 -2.09669 D41 2.01571 0.00001 0.00000 0.00008 0.00008 2.01580 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000402 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-3.062415D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.14 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3814 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0739 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0742 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3814 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0764 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3814 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0764 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0742 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0739 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0742 -DE/DX = 0.0 ! ! R16 R(5,6) 2.14 -DE/DX = 0.0 ! ! A1 A(2,1,4) 103.3858 -DE/DX = 0.0 ! ! A2 A(2,1,7) 101.0713 -DE/DX = 0.0 ! ! A3 A(2,1,8) 91.3867 -DE/DX = 0.0 ! ! A4 A(4,1,7) 119.6455 -DE/DX = 0.0 ! ! A5 A(4,1,8) 118.8541 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.6834 -DE/DX = 0.0 ! ! A7 A(1,2,3) 103.3858 -DE/DX = 0.0 ! ! A8 A(1,2,9) 101.0713 -DE/DX = 0.0 ! ! A9 A(1,2,10) 91.3867 -DE/DX = 0.0 ! ! A10 A(3,2,9) 119.6455 -DE/DX = 0.0 ! ! A11 A(3,2,10) 118.8541 -DE/DX = 0.0 ! ! A12 A(9,2,10) 114.6834 -DE/DX = 0.0 ! ! A13 A(2,3,5) 121.6718 -DE/DX = 0.0 ! ! A14 A(2,3,11) 117.4559 -DE/DX = 0.0 ! ! A15 A(5,3,11) 117.4559 -DE/DX = 0.0 ! ! A16 A(1,4,6) 121.6718 -DE/DX = 0.0 ! ! A17 A(1,4,12) 117.4559 -DE/DX = 0.0 ! ! A18 A(6,4,12) 117.4559 -DE/DX = 0.0 ! ! A19 A(3,5,13) 119.6455 -DE/DX = 0.0 ! ! A20 A(3,5,14) 118.8541 -DE/DX = 0.0 ! ! A21 A(13,5,14) 114.6834 -DE/DX = 0.0 ! ! A22 A(4,6,15) 119.6455 -DE/DX = 0.0 ! ! A23 A(4,6,16) 118.8541 -DE/DX = 0.0 ! ! A24 A(15,6,16) 114.6834 -DE/DX = 0.0 ! ! A25 A(3,5,6) 103.3858 -DE/DX = 0.0 ! ! A26 A(6,5,13) 101.0713 -DE/DX = 0.0 ! ! A27 A(6,5,14) 91.3867 -DE/DX = 0.0 ! ! A28 A(4,6,5) 103.3858 -DE/DX = 0.0 ! ! A29 A(5,6,15) 101.0713 -DE/DX = 0.0 ! ! A30 A(5,6,16) 91.3867 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -124.3781 -DE/DX = 0.0 ! ! D3 D(4,1,2,10) 120.1299 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 124.3781 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -115.4919 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -120.1299 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 115.4919 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) -64.7589 -DE/DX = 0.0 ! ! D11 D(2,1,4,12) 93.8427 -DE/DX = 0.0 ! ! D12 D(7,1,4,6) -176.0164 -DE/DX = 0.0 ! ! D13 D(7,1,4,12) -17.4148 -DE/DX = 0.0 ! ! D14 D(8,1,4,6) 34.4202 -DE/DX = 0.0 ! ! D15 D(8,1,4,12) -166.9782 -DE/DX = 0.0 ! ! D16 D(1,2,3,5) 64.7589 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -93.8427 -DE/DX = 0.0 ! ! D18 D(9,2,3,5) 176.0164 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 17.4148 -DE/DX = 0.0 ! ! D20 D(10,2,3,5) -34.4202 -DE/DX = 0.0 ! ! D21 D(10,2,3,11) 166.9782 -DE/DX = 0.0 ! ! D22 D(2,3,5,13) -176.0164 -DE/DX = 0.0 ! ! D23 D(2,3,5,14) 34.4202 -DE/DX = 0.0 ! ! D24 D(11,3,5,13) -17.4148 -DE/DX = 0.0 ! ! D25 D(11,3,5,14) -166.9782 -DE/DX = 0.0 ! ! D26 D(1,4,6,15) 176.0164 -DE/DX = 0.0 ! ! D27 D(1,4,6,16) -34.4202 -DE/DX = 0.0 ! ! D28 D(12,4,6,15) 17.4148 -DE/DX = 0.0 ! ! D29 D(12,4,6,16) 166.9782 -DE/DX = 0.0 ! ! D30 D(2,3,5,6) -64.7589 -DE/DX = 0.0 ! ! D31 D(11,3,5,6) 93.8427 -DE/DX = 0.0 ! ! D32 D(1,4,6,5) 64.7589 -DE/DX = 0.0 ! ! D33 D(12,4,6,5) -93.8427 -DE/DX = 0.0 ! ! D34 D(3,5,6,4) 0.0 -DE/DX = 0.0 ! ! D35 D(3,5,6,15) -124.3781 -DE/DX = 0.0 ! ! D36 D(3,5,6,16) 120.1299 -DE/DX = 0.0 ! ! D37 D(13,5,6,4) 124.3781 -DE/DX = 0.0 ! ! D38 D(13,5,6,15) 0.0 -DE/DX = 0.0 ! ! D39 D(13,5,6,16) -115.4919 -DE/DX = 0.0 ! ! D40 D(14,5,6,4) -120.1299 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) 115.4919 -DE/DX = 0.0 ! ! 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