Entering Link 1 = C:\G03W\l1.exe PID= 944. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 23-Feb-2009 ****************************************** %chk=G:/Modelling/Physical/Transition States/QST2/danielgodfrey_qst2_amend.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 4 B6 1 A5 2 D4 0 H 7 B7 4 A6 1 D5 0 C 1 B8 4 A7 7 D6 0 H 9 B9 1 A8 4 D7 0 C 7 B10 4 A9 1 D8 0 H 11 B11 7 A10 4 D9 0 H 11 B12 7 A11 4 D10 0 C 9 B13 1 A12 4 D11 0 H 14 B14 9 A13 1 D12 0 H 14 B15 9 A14 1 D13 0 Variables: B1 1.09799 B2 1.09974 B3 1.54809 B4 1.09974 B5 1.09799 B6 1.50413 B7 1.09187 B8 1.50413 B9 1.09187 B10 1.33349 B11 1.08849 B12 1.08683 B13 1.33349 B14 1.08849 B15 1.08683 A1 106.64161 A2 112.9192 A3 111.41867 A4 112.9192 A5 100. A6 115.72976 A7 100. A8 115.72976 A9 125.29267 A10 121.64796 A11 121.8687 A12 125.29267 A13 121.64796 A14 121.8687 D1 -122.69678 D2 119.99039 D3 0. D4 -120.41825 D5 -60.62241 D6 0. D7 60.62241 D8 118.59903 D9 0.70309 D10 -179.58401 D11 -118.59903 D12 -0.70309 D13 179.58401 ------------ QST2 Amended ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 H 4 B5 5 A4 1 D3 0 C 4 B6 1 A5 2 D4 0 H 7 B7 4 A6 1 D5 0 C 1 B8 4 A7 7 D6 0 H 9 B9 1 A8 4 D7 0 C 7 B10 4 A9 9 D8 0 H 11 B11 7 A10 4 D9 0 H 11 B12 7 A11 12 D10 0 C 9 1.50413 11 40.69228 7 -180. 0 H 9 B13 11 58.68959 7 152.10913 0 H 14 B14 9 A12 11 118.49613 0 Variables: B1 1.08849 B2 1.08683 B3 3.36419 B4 1.08683 B5 1.08849 B6 1.33349 B7 1.09187 B8 1.33349 B9 1.09187 B10 1.50413 B11 1.09799 B12 1.09974 B13 2.1821 B14 1.09974 A1 116.48276 A2 98.03949 A3 98.03949 A4 116.48276 A5 60.98151 A6 118.97313 A7 60.98151 A8 118.97313 A9 125.29267 A10 113.05589 A11 112.91156 A12 112.91156 D1 119.55144 D2 0. D3 119.55144 D4 -115.02174 D5 -80.60766 D6 0. D7 80.60766 D8 98.59065 D9 1.72025 D10 121.18458 Iteration 1 RMS(Cart)= 0.09357085 RMS(Int)= 0.24286920 Iteration 2 RMS(Cart)= 0.05382829 RMS(Int)= 0.18004185 Iteration 3 RMS(Cart)= 0.05563330 RMS(Int)= 0.12693741 Iteration 4 RMS(Cart)= 0.06148337 RMS(Int)= 0.08229554 Iteration 5 RMS(Cart)= 0.05329958 RMS(Int)= 0.04487725 Iteration 6 RMS(Cart)= 0.04585120 RMS(Int)= 0.01936543 Iteration 7 RMS(Cart)= 0.00999486 RMS(Int)= 0.01788360 Iteration 8 RMS(Cart)= 0.00007457 RMS(Int)= 0.01788350 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.01788350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R2 R(1,3) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R3 R(1,4) 2.4561 1.5481 3.3642 estimate D2E/DX2 ! ! R4 R(1,9) 1.4188 1.5041 1.3335 estimate D2E/DX2 ! ! R5 R(4,5) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R6 R(4,6) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R7 R(4,7) 1.4188 1.5041 1.3335 estimate D2E/DX2 ! ! R8 R(7,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R9 R(7,11) 1.4188 1.3335 1.5041 estimate D2E/DX2 ! ! R10 R(9,10) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R11 R(9,14) 1.4188 1.3335 1.5041 estimate D2E/DX2 ! ! R12 R(11,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R13 R(11,13) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R14 R(14,15) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(14,16) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(11,14) 2.4561 3.3642 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.0666 106.6416 116.4828 estimate D2E/DX2 ! ! A2 A(2,1,4) 112.072 112.9192 112.0087 estimate D2E/DX2 ! ! A3 A(2,1,9) 119.3408 113.0559 121.648 estimate D2E/DX2 ! ! A4 A(3,1,4) 103.7845 111.4187 98.0395 estimate D2E/DX2 ! ! A5 A(3,1,9) 120.8726 112.9116 121.8687 estimate D2E/DX2 ! ! A6 A(4,1,9) 80.6834 100.0 60.9815 estimate D2E/DX2 ! ! A7 A(1,4,5) 103.7845 111.4187 98.0395 estimate D2E/DX2 ! ! A8 A(1,4,6) 112.072 112.9192 112.0087 estimate D2E/DX2 ! ! A9 A(1,4,7) 80.6834 100.0 60.9815 estimate D2E/DX2 ! ! A10 A(5,4,6) 113.0666 106.6416 116.4828 estimate D2E/DX2 ! ! A11 A(5,4,7) 120.8726 112.9116 121.8687 estimate D2E/DX2 ! ! A12 A(6,4,7) 119.3408 113.0559 121.648 estimate D2E/DX2 ! ! A13 A(4,7,8) 117.375 115.7298 118.9731 estimate D2E/DX2 ! ! A14 A(4,7,11) 125.2458 125.2927 125.2927 estimate D2E/DX2 ! ! A15 A(8,7,11) 117.375 118.9731 115.7298 estimate D2E/DX2 ! ! A16 A(1,9,10) 117.375 115.7298 118.9731 estimate D2E/DX2 ! ! A17 A(1,9,14) 125.2458 125.2927 125.2927 estimate D2E/DX2 ! ! A18 A(10,9,14) 117.375 118.9731 115.7298 estimate D2E/DX2 ! ! A19 A(7,11,12) 119.3408 121.648 113.0559 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.8726 121.8687 112.9116 estimate D2E/DX2 ! ! A21 A(12,11,13) 113.0666 116.4828 106.6416 estimate D2E/DX2 ! ! A22 A(9,14,15) 119.3408 121.648 113.0559 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.8726 121.8687 112.9116 estimate D2E/DX2 ! ! A24 A(15,14,16) 113.0666 116.4828 106.6416 estimate D2E/DX2 ! ! A25 A(7,11,14) 80.6834 60.9815 100.0 estimate D2E/DX2 ! ! A26 A(12,11,14) 112.072 112.0087 112.9192 estimate D2E/DX2 ! ! A27 A(13,11,14) 103.7845 98.0395 111.4187 estimate D2E/DX2 ! ! A28 A(9,14,11) 80.6834 60.9815 100.0 estimate D2E/DX2 ! ! A29 A(11,14,15) 112.072 112.0087 112.9192 estimate D2E/DX2 ! ! A30 A(11,14,16) 103.7845 98.0395 111.4187 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 122.3306 119.9904 122.8775 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -117.989 -120.4182 -115.0217 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -122.3306 -119.9904 -122.8775 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 119.6804 119.5914 122.1008 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -119.6804 -119.5914 -122.1008 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 117.989 120.4182 115.0217 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -179.0728 -179.0583 179.9014 estimate D2E/DX2 ! ! D11 D(2,1,9,14) 1.6887 1.7203 0.7031 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -29.7894 -57.8737 -0.3857 estimate D2E/DX2 ! ! D13 D(3,1,9,14) 150.9721 122.9048 -179.584 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 70.769 60.6224 80.6077 estimate D2E/DX2 ! ! D15 D(4,1,9,14) -108.4695 -118.599 -98.5906 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -70.769 -60.6224 -80.6077 estimate D2E/DX2 ! ! D17 D(1,4,7,11) 108.4695 118.599 98.5906 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 29.7894 57.8737 0.3857 estimate D2E/DX2 ! ! D19 D(5,4,7,11) -150.9721 -122.9048 179.584 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 179.0728 179.0583 -179.9014 estimate D2E/DX2 ! ! D21 D(6,4,7,11) -1.6887 -1.7203 -0.7031 estimate D2E/DX2 ! ! D22 D(4,7,11,12) 1.6887 0.7031 1.7203 estimate D2E/DX2 ! ! D23 D(4,7,11,13) 150.9721 -179.584 122.9048 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -179.0728 179.9014 -179.0583 estimate D2E/DX2 ! ! D25 D(8,7,11,13) -29.7894 -0.3857 -57.8737 estimate D2E/DX2 ! ! D26 D(1,9,14,15) -1.6887 -0.7031 -1.7203 estimate D2E/DX2 ! ! D27 D(1,9,14,16) -150.9721 179.584 -122.9048 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 179.0728 -179.9014 179.0583 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 29.7894 0.3857 57.8737 estimate D2E/DX2 ! ! D30 D(4,7,11,14) -108.4695 -98.5906 -118.599 estimate D2E/DX2 ! ! D31 D(8,7,11,14) 70.769 80.6077 60.6224 estimate D2E/DX2 ! ! D32 D(1,9,14,11) 108.4695 98.5906 118.599 estimate D2E/DX2 ! ! D33 D(10,9,14,11) -70.769 -80.6077 -60.6224 estimate D2E/DX2 ! ! D34 D(7,11,14,9) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D35 D(7,11,14,15) 117.989 115.0217 120.4182 estimate D2E/DX2 ! ! D36 D(7,11,14,16) -119.6804 -122.1008 -119.5914 estimate D2E/DX2 ! ! D37 D(12,11,14,9) -117.989 -115.0217 -120.4182 estimate D2E/DX2 ! ! D38 D(12,11,14,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D39 D(12,11,14,16) 122.3306 122.8775 119.9904 estimate D2E/DX2 ! ! D40 D(13,11,14,9) 119.6804 122.1008 119.5914 estimate D2E/DX2 ! ! D41 D(13,11,14,15) -122.3306 -122.8775 -119.9904 estimate D2E/DX2 ! ! D42 D(13,11,14,16) 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 0.273496 -0.344430 0.130909 2 1 0 0.247358 -0.342097 1.223832 3 1 0 1.283325 -0.235550 -0.273645 4 6 0 -0.948550 1.559337 -0.825592 5 1 0 -0.197940 2.072044 -1.433039 6 1 0 -1.383480 2.198507 -0.052632 7 6 0 -1.719640 0.497264 -1.364518 8 1 0 -1.259409 -0.111208 -2.145624 9 6 0 -0.726157 -1.050436 -0.586915 10 1 0 -0.660410 -1.044360 -1.676786 11 6 0 -3.035008 0.152842 -0.959300 12 1 0 -3.532292 0.749979 -0.190336 13 1 0 -3.734219 -0.311785 -1.659657 14 6 0 -1.812963 -1.750925 -0.002799 15 1 0 -1.901455 -1.790626 1.086128 16 1 0 -2.252954 -2.619378 -0.500263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093238 0.000000 3 H 1.093286 1.824012 0.000000 4 C 2.456139 3.040688 2.916767 0.000000 5 H 2.916767 3.617365 2.977135 1.093286 0.000000 6 H 3.040688 3.277753 3.617365 1.093238 1.824012 7 C 2.630084 3.357553 3.277929 1.418810 2.190935 8 H 2.754414 3.698228 3.159947 2.151707 2.530036 9 C 1.418810 2.174460 2.190935 2.630084 3.277929 10 H 2.151707 3.119422 2.530036 2.754414 3.159947 11 C 3.518812 3.973028 4.389644 2.519805 3.457849 12 H 3.973028 4.180700 4.916135 2.781068 3.796060 13 H 4.389644 4.916135 5.206015 3.457849 4.270745 14 C 2.519805 2.781068 3.457849 3.518812 4.389644 15 H 2.781068 2.595109 3.796060 3.973028 4.916135 16 H 3.457849 3.796060 4.270745 4.389644 5.206015 6 7 8 9 10 6 H 0.000000 7 C 2.174460 0.000000 8 H 3.119422 1.091869 0.000000 9 C 3.357553 1.996760 1.896334 0.000000 10 H 3.698228 1.896334 1.203902 1.091869 0.000000 11 C 2.781068 1.418810 2.151707 2.630084 2.754414 12 H 2.595109 2.174460 3.119422 3.357553 3.698228 13 H 3.796060 2.190935 2.530036 3.277929 3.159947 14 C 3.973028 2.630084 2.754414 1.418810 2.151707 15 H 4.180700 3.357553 3.698228 2.174460 3.119422 16 H 4.916135 3.277929 3.159947 2.190935 2.530036 11 12 13 14 15 11 C 0.000000 12 H 1.093238 0.000000 13 H 1.093286 1.824012 0.000000 14 C 2.456139 3.040688 2.916767 0.000000 15 H 3.040688 3.277753 3.617365 1.093238 0.000000 16 H 2.916767 3.617365 2.977135 1.093286 1.824012 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.259902 1.228069 0.194295 2 1 0 -1.297555 1.638876 1.206712 3 1 0 -2.135373 1.488567 -0.406510 4 6 0 -1.259902 -1.228069 0.194295 5 1 0 -2.135373 -1.488567 -0.406510 6 1 0 -1.297555 -1.638876 1.206712 7 6 0 0.000000 -0.998380 -0.416369 8 1 0 0.000000 -0.601951 -1.433730 9 6 0 0.000000 0.998380 -0.416369 10 1 0 0.000000 0.601951 -1.433730 11 6 0 1.259902 -1.228069 0.194295 12 1 0 1.297555 -1.638876 1.206712 13 1 0 2.135373 -1.488567 -0.406510 14 6 0 1.259902 1.228069 0.194295 15 1 0 1.297555 1.638876 1.206712 16 1 0 2.135373 1.488567 -0.406510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2823871 3.7868698 2.3164803 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4699428118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.414778908 A.U. after 11 cycles Convg = 0.4795D-08 -V/T = 2.0026 S**2 = 0.0000 ********************************************************************** 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) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17903 -11.17801 -11.17689 -11.17651 -11.17600 Alpha occ. eigenvalues -- -11.17573 -1.10854 -1.01522 -0.92282 -0.87827 Alpha occ. eigenvalues -- -0.82531 -0.70972 -0.66420 -0.60744 -0.60207 Alpha occ. eigenvalues -- -0.56710 -0.53997 -0.53475 -0.51166 -0.48761 Alpha occ. eigenvalues -- -0.44059 -0.26326 -0.25380 Alpha virt. eigenvalues -- 0.09386 0.11095 0.23668 0.29295 0.30369 Alpha virt. eigenvalues -- 0.31649 0.34691 0.34782 0.35827 0.35950 Alpha virt. eigenvalues -- 0.36746 0.39197 0.49043 0.50457 0.54147 Alpha virt. eigenvalues -- 0.58125 0.62197 0.83045 0.86461 0.94829 Alpha virt. eigenvalues -- 0.97387 0.97810 1.02933 1.04011 1.04058 Alpha virt. eigenvalues -- 1.04532 1.04761 1.10761 1.14801 1.21612 Alpha virt. eigenvalues -- 1.24731 1.24815 1.25177 1.30223 1.30917 Alpha virt. eigenvalues -- 1.34837 1.34969 1.35671 1.35680 1.36932 Alpha virt. eigenvalues -- 1.43302 1.45594 1.59664 1.61475 1.76033 Alpha virt. eigenvalues -- 1.76561 1.76804 2.05920 2.11116 2.31736 Alpha virt. eigenvalues -- 2.94983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257719 0.392775 0.389076 0.034727 -0.001277 -0.000569 2 H 0.392775 0.474443 -0.026055 -0.000569 0.000008 -0.000151 3 H 0.389076 -0.026055 0.470743 -0.001277 -0.000104 0.000008 4 C 0.034727 -0.000569 -0.001277 5.257719 0.389076 0.392775 5 H -0.001277 0.000008 -0.000104 0.389076 0.470743 -0.026055 6 H -0.000569 -0.000151 0.000008 0.392775 -0.026055 0.474443 7 C -0.054590 0.001055 0.000636 0.466056 -0.047374 -0.052111 8 H 0.002275 -0.000107 0.000146 -0.045241 -0.001334 0.002070 9 C 0.466056 -0.052111 -0.047374 -0.054590 0.000636 0.001055 10 H -0.045241 0.002070 -0.001334 0.002275 0.000146 -0.000107 11 C -0.003838 0.000114 -0.000017 -0.071094 0.001846 0.000241 12 H 0.000114 -0.000015 0.000001 0.000241 0.000009 0.001593 13 H -0.000017 0.000001 0.000000 0.001846 -0.000048 0.000009 14 C -0.071094 0.000241 0.001846 -0.003838 -0.000017 0.000114 15 H 0.000241 0.001593 0.000009 0.000114 0.000001 -0.000015 16 H 0.001846 0.000009 -0.000048 -0.000017 0.000000 0.000001 7 8 9 10 11 12 1 C -0.054590 0.002275 0.466056 -0.045241 -0.003838 0.000114 2 H 0.001055 -0.000107 -0.052111 0.002070 0.000114 -0.000015 3 H 0.000636 0.000146 -0.047374 -0.001334 -0.000017 0.000001 4 C 0.466056 -0.045241 -0.054590 0.002275 -0.071094 0.000241 5 H -0.047374 -0.001334 0.000636 0.000146 0.001846 0.000009 6 H -0.052111 0.002070 0.001055 -0.000107 0.000241 0.001593 7 C 5.855324 0.424445 -0.509260 -0.053873 0.466056 -0.052111 8 H 0.424445 0.505233 -0.053873 -0.030931 -0.045241 0.002070 9 C -0.509260 -0.053873 5.855324 0.424445 -0.054590 0.001055 10 H -0.053873 -0.030931 0.424445 0.505233 0.002275 -0.000107 11 C 0.466056 -0.045241 -0.054590 0.002275 5.257719 0.392775 12 H -0.052111 0.002070 0.001055 -0.000107 0.392775 0.474443 13 H -0.047374 -0.001334 0.000636 0.000146 0.389076 -0.026055 14 C -0.054590 0.002275 0.466056 -0.045241 0.034727 -0.000569 15 H 0.001055 -0.000107 -0.052111 0.002070 -0.000569 -0.000151 16 H 0.000636 0.000146 -0.047374 -0.001334 -0.001277 0.000008 13 14 15 16 1 C -0.000017 -0.071094 0.000241 0.001846 2 H 0.000001 0.000241 0.001593 0.000009 3 H 0.000000 0.001846 0.000009 -0.000048 4 C 0.001846 -0.003838 0.000114 -0.000017 5 H -0.000048 -0.000017 0.000001 0.000000 6 H 0.000009 0.000114 -0.000015 0.000001 7 C -0.047374 -0.054590 0.001055 0.000636 8 H -0.001334 0.002275 -0.000107 0.000146 9 C 0.000636 0.466056 -0.052111 -0.047374 10 H 0.000146 -0.045241 0.002070 -0.001334 11 C 0.389076 0.034727 -0.000569 -0.001277 12 H -0.026055 -0.000569 -0.000151 0.000008 13 H 0.470743 -0.001277 0.000008 -0.000104 14 C -0.001277 5.257719 0.392775 0.389076 15 H 0.000008 0.392775 0.474443 -0.026055 16 H -0.000104 0.389076 -0.026055 0.470743 Mulliken atomic charges: 1 1 C -0.368205 2 H 0.206698 3 H 0.213744 4 C -0.368205 5 H 0.213744 6 H 0.206698 7 C -0.343978 8 H 0.239506 9 C -0.343978 10 H 0.239506 11 C -0.368205 12 H 0.206698 13 H 0.213744 14 C -0.368205 15 H 0.206698 16 H 0.213744 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052236 2 H 0.000000 3 H 0.000000 4 C 0.052236 5 H 0.000000 6 H 0.000000 7 C -0.104473 8 H 0.000000 9 C -0.104473 10 H 0.000000 11 C 0.052236 12 H 0.000000 13 H 0.000000 14 C 0.052236 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 605.1561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3799 Tot= 0.3799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0303 YY= -42.7949 ZZ= -36.9835 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9059 YY= -3.8586 ZZ= 1.9527 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2377 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4578 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.7441 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.5559 YYYY= -427.7561 ZZZZ= -91.5175 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.0239 XXZZ= -72.5061 YYZZ= -77.0155 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.264699428118D+02 E-N=-9.905997986454D+02 KE= 2.308193841439D+02 Symmetry A1 KE= 7.409964437499D+01 Symmetry A2 KE= 3.948607318348D+01 Symmetry B1 KE= 4.080030752908D+01 Symmetry B2 KE= 7.643335905635D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023694117 -0.033533097 -0.009319783 2 1 -0.006071713 0.003739585 -0.013439154 3 1 -0.018684312 0.009948251 -0.004765365 4 6 -0.034215571 -0.017142221 -0.017554973 5 1 0.000086229 -0.019293487 0.009926422 6 1 0.005026764 -0.013550206 -0.004752326 7 6 -0.087342220 0.133861250 -0.045167760 8 1 -0.042562632 0.064531194 -0.014641237 9 6 0.076652712 -0.121618699 0.083191814 10 1 0.033957376 -0.054675709 0.045251320 11 6 0.030090766 0.026207100 -0.013433981 12 1 0.011076796 -0.009471841 -0.004364617 13 1 0.016929962 -0.007939017 0.011005832 14 6 0.040612220 0.009816224 -0.005198791 15 1 -0.000021681 0.007817951 -0.013051445 16 1 -0.001840579 0.021302721 -0.003685955 ------------------------------------------------------------------- Cartesian Forces: Max 0.133861250 RMS 0.040170367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101407320 RMS 0.036798081 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.05061 0.01779 0.01840 0.01840 0.03199 Eigenvalues --- 0.03253 0.03710 0.03855 0.04984 0.04984 Eigenvalues --- 0.05024 0.00732 0.05111 0.06021 0.07401 Eigenvalues --- 0.07568 0.07667 0.08141 0.08359 0.08823 Eigenvalues --- 0.08823 0.10055 0.10185 0.12551 0.15994 Eigenvalues --- 0.15999 0.17460 0.21946 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38209 0.40621 Eigenvalues --- 0.41941 0.426401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 -0.00301 -0.00410 0.57851 -0.05450 -0.00410 R6 R7 R8 R9 R10 1 -0.00301 -0.05450 0.00000 0.05450 0.00000 R11 R12 R13 R14 R15 1 0.05450 0.00301 0.00410 0.00301 0.00410 R16 A1 A2 A3 A4 1 -0.57851 0.02793 0.00015 0.02431 -0.03997 A5 A6 A7 A8 A9 1 0.02570 -0.11266 -0.03997 0.00015 -0.11266 A10 A11 A12 A13 A14 1 0.02793 0.02570 0.02431 0.00947 0.00000 A15 A16 A17 A18 A19 1 -0.00947 0.00947 0.00000 -0.00947 -0.02431 A20 A21 A22 A23 A24 1 -0.02570 -0.02793 -0.02431 -0.02570 -0.02793 A25 A26 A27 A28 A29 1 0.11266 -0.00015 0.03997 0.11266 -0.00015 A30 D1 D2 D3 D4 1 0.03997 0.00849 0.00000 0.01566 0.00000 D5 D6 D7 D8 D9 1 -0.00849 0.00717 -0.00717 -0.01566 0.00000 D10 D11 D12 D13 D14 1 -0.00447 -0.00440 0.16839 0.16845 0.05527 D15 D16 D17 D18 D19 1 0.05534 -0.05527 -0.05534 -0.16839 -0.16845 D20 D21 D22 D23 D24 1 0.00447 0.00440 0.00440 -0.16845 0.00447 D25 D26 D27 D28 D29 1 -0.16839 -0.00440 0.16845 -0.00447 0.16839 D30 D31 D32 D33 D34 1 -0.05534 -0.05527 0.05534 0.05527 0.00000 D35 D36 D37 D38 D39 1 0.01566 0.00717 -0.01566 0.00000 -0.00849 D40 D41 D42 1 -0.00717 0.00849 0.00000 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 -0.00301 0.00000 0.05061 2 R2 -0.00410 -0.00410 0.00000 0.01779 3 R3 0.57851 0.57851 0.03469 0.01840 4 R4 -0.05450 -0.05450 0.00000 0.01840 5 R5 -0.00410 -0.00410 0.07033 0.03199 6 R6 -0.00301 -0.00301 0.00000 0.03253 7 R7 -0.05450 -0.05450 0.00000 0.03710 8 R8 0.00000 0.00000 0.07171 0.03855 9 R9 0.05450 0.05450 0.00000 0.04984 10 R10 0.00000 0.00000 -0.00831 0.04984 11 R11 0.05450 0.05450 0.00000 0.05024 12 R12 0.00301 0.00301 0.00000 0.00732 13 R13 0.00410 0.00410 0.00000 0.05111 14 R14 0.00301 0.00301 0.00000 0.06021 15 R15 0.00410 0.00410 0.00000 0.07401 16 R16 -0.57851 -0.57851 -0.00409 0.07568 17 A1 0.02793 0.02793 0.00000 0.07667 18 A2 0.00015 0.00015 0.00000 0.08141 19 A3 0.02431 0.02431 -0.00664 0.08359 20 A4 -0.03997 -0.03997 0.00000 0.08823 21 A5 0.02570 0.02570 0.00000 0.08823 22 A6 -0.11266 -0.11266 0.00000 0.10055 23 A7 -0.03997 -0.03997 -0.08488 0.10185 24 A8 0.00015 0.00015 0.00000 0.12551 25 A9 -0.11266 -0.11266 0.00000 0.15994 26 A10 0.02793 0.02793 0.00000 0.15999 27 A11 0.02570 0.02570 0.00000 0.17460 28 A12 0.02431 0.02431 0.06561 0.21946 29 A13 0.00947 0.00947 0.00000 0.34433 30 A14 0.00000 0.00000 -0.00995 0.34436 31 A15 -0.00947 -0.00947 -0.00236 0.34436 32 A16 0.00947 0.00947 -0.01028 0.34436 33 A17 0.00000 0.00000 0.00000 0.34440 34 A18 -0.00947 -0.00947 -0.00643 0.34441 35 A19 -0.02431 -0.02431 -0.00175 0.34441 36 A20 -0.02570 -0.02570 -0.01149 0.34441 37 A21 -0.02793 -0.02793 -0.02185 0.34598 38 A22 -0.02431 -0.02431 -0.02158 0.34598 39 A23 -0.02570 -0.02570 0.00000 0.38209 40 A24 -0.02793 -0.02793 0.00000 0.40621 41 A25 0.11266 0.11266 0.00000 0.41941 42 A26 -0.00015 -0.00015 -0.07435 0.42640 43 A27 0.03997 0.03997 0.000001000.00000 44 A28 0.11266 0.11266 0.000001000.00000 45 A29 -0.00015 -0.00015 0.000001000.00000 46 A30 0.03997 0.03997 0.000001000.00000 47 D1 0.00849 0.00849 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.01566 0.01566 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.00849 -0.00849 0.000001000.00000 52 D6 0.00717 0.00717 0.000001000.00000 53 D7 -0.00717 -0.00717 0.000001000.00000 54 D8 -0.01566 -0.01566 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00447 -0.00447 0.000001000.00000 57 D11 -0.00440 -0.00440 0.000001000.00000 58 D12 0.16839 0.16839 0.000001000.00000 59 D13 0.16845 0.16845 0.000001000.00000 60 D14 0.05527 0.05527 0.000001000.00000 61 D15 0.05534 0.05534 0.000001000.00000 62 D16 -0.05527 -0.05527 0.000001000.00000 63 D17 -0.05534 -0.05534 0.000001000.00000 64 D18 -0.16839 -0.16839 0.000001000.00000 65 D19 -0.16845 -0.16845 0.000001000.00000 66 D20 0.00447 0.00447 0.000001000.00000 67 D21 0.00440 0.00440 0.000001000.00000 68 D22 0.00440 0.00440 0.000001000.00000 69 D23 -0.16845 -0.16845 0.000001000.00000 70 D24 0.00447 0.00447 0.000001000.00000 71 D25 -0.16839 -0.16839 0.000001000.00000 72 D26 -0.00440 -0.00440 0.000001000.00000 73 D27 0.16845 0.16845 0.000001000.00000 74 D28 -0.00447 -0.00447 0.000001000.00000 75 D29 0.16839 0.16839 0.000001000.00000 76 D30 -0.05534 -0.05534 0.000001000.00000 77 D31 -0.05527 -0.05527 0.000001000.00000 78 D32 0.05534 0.05534 0.000001000.00000 79 D33 0.05527 0.05527 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01566 0.01566 0.000001000.00000 82 D36 0.00717 0.00717 0.000001000.00000 83 D37 -0.01566 -0.01566 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00849 -0.00849 0.000001000.00000 86 D40 -0.00717 -0.00717 0.000001000.00000 87 D41 0.00849 0.00849 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=5.060865098D-02 Lambda=-1.27515553D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.05348133 RMS(Int)= 0.00130689 Iteration 2 RMS(Cart)= 0.00168404 RMS(Int)= 0.00026996 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00026995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06592 -0.01328 0.00000 -0.00523 -0.00523 2.06069 R2 2.06601 -0.01450 0.00000 -0.00570 -0.00570 2.06031 R3 4.64143 0.10141 0.00000 0.10554 0.10553 4.74696 R4 2.68116 -0.07435 0.00000 -0.02433 -0.02516 2.65601 R5 2.06601 -0.01450 0.00000 -0.00570 -0.00570 2.06031 R6 2.06592 -0.01328 0.00000 -0.00523 -0.00523 2.06069 R7 2.68116 -0.07435 0.00000 -0.02433 -0.02516 2.65601 R8 2.06333 -0.04343 0.00000 -0.01721 -0.01721 2.04613 R9 2.68116 -0.07435 0.00000 -0.02603 -0.02516 2.65601 R10 2.06333 -0.04343 0.00000 -0.01721 -0.01721 2.04613 R11 2.68116 -0.07435 0.00000 -0.02603 -0.02516 2.65601 R12 2.06592 -0.01328 0.00000 -0.00533 -0.00523 2.06069 R13 2.06601 -0.01450 0.00000 -0.00583 -0.00570 2.06031 R14 2.06592 -0.01328 0.00000 -0.00533 -0.00523 2.06069 R15 2.06601 -0.01450 0.00000 -0.00583 -0.00570 2.06031 R16 4.64143 0.10141 0.00000 0.12356 0.10553 4.74696 A1 1.97338 0.01241 0.00000 0.00628 0.00612 1.97951 A2 1.95602 -0.05525 0.00000 -0.04227 -0.04223 1.91379 A3 2.08289 -0.00969 0.00000 -0.00696 -0.00616 2.07673 A4 1.81138 0.01334 0.00000 0.01097 0.01131 1.82269 A5 2.10962 -0.00613 0.00000 -0.00495 -0.00556 2.10406 A6 1.40819 0.04602 0.00000 0.04096 0.04041 1.44860 A7 1.81138 0.01334 0.00000 0.01097 0.01131 1.82269 A8 1.95602 -0.05525 0.00000 -0.04227 -0.04223 1.91379 A9 1.40819 0.04602 0.00000 0.04096 0.04041 1.44860 A10 1.97338 0.01241 0.00000 0.00628 0.00612 1.97951 A11 2.10962 -0.00613 0.00000 -0.00495 -0.00556 2.10406 A12 2.08289 -0.00969 0.00000 -0.00696 -0.00616 2.07673 A13 2.04858 -0.03034 0.00000 -0.01408 -0.01447 2.03411 A14 2.18595 0.06041 0.00000 0.02762 0.02833 2.21428 A15 2.04858 -0.03034 0.00000 -0.01379 -0.01447 2.03411 A16 2.04858 -0.03034 0.00000 -0.01408 -0.01447 2.03411 A17 2.18595 0.06041 0.00000 0.02762 0.02833 2.21428 A18 2.04858 -0.03034 0.00000 -0.01379 -0.01447 2.03411 A19 2.08289 -0.00969 0.00000 -0.00621 -0.00616 2.07673 A20 2.10962 -0.00613 0.00000 -0.00415 -0.00556 2.10406 A21 1.97338 0.01241 0.00000 0.00715 0.00612 1.97951 A22 2.08289 -0.00969 0.00000 -0.00621 -0.00616 2.07673 A23 2.10962 -0.00613 0.00000 -0.00415 -0.00556 2.10406 A24 1.97338 0.01241 0.00000 0.00715 0.00612 1.97951 A25 1.40819 0.04602 0.00000 0.03745 0.04041 1.44860 A26 1.95602 -0.05525 0.00000 -0.04227 -0.04223 1.91379 A27 1.81138 0.01334 0.00000 0.00973 0.01131 1.82269 A28 1.40819 0.04602 0.00000 0.03745 0.04041 1.44860 A29 1.95602 -0.05525 0.00000 -0.04227 -0.04223 1.91379 A30 1.81138 0.01334 0.00000 0.00973 0.01131 1.82269 D1 2.13507 -0.00673 0.00000 -0.00856 -0.00842 2.12665 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.05930 -0.00501 0.00000 -0.00647 -0.00602 -2.06531 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.13507 0.00673 0.00000 0.00856 0.00842 -2.12665 D6 2.08882 0.00172 0.00000 0.00209 0.00241 2.09122 D7 -2.08882 -0.00172 0.00000 -0.00209 -0.00241 -2.09122 D8 2.05930 0.00501 0.00000 0.00647 0.00602 2.06531 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.12541 0.00829 0.00000 0.01913 0.01904 -3.10637 D11 0.02947 0.03257 0.00000 0.04315 0.04741 0.07688 D12 -0.51992 0.00475 0.00000 0.00907 0.00923 -0.51069 D13 2.63496 0.02903 0.00000 0.03309 0.03759 2.67255 D14 1.23515 0.04723 0.00000 0.04581 0.04585 1.28100 D15 -1.89315 0.07150 0.00000 0.06982 0.07421 -1.81894 D16 -1.23515 -0.04723 0.00000 -0.04581 -0.04585 -1.28100 D17 1.89315 -0.07150 0.00000 -0.06982 -0.07421 1.81894 D18 0.51992 -0.00475 0.00000 -0.00907 -0.00923 0.51069 D19 -2.63496 -0.02903 0.00000 -0.03309 -0.03759 -2.67255 D20 3.12541 -0.00829 0.00000 -0.01913 -0.01904 3.10637 D21 -0.02947 -0.03257 0.00000 -0.04315 -0.04741 -0.07688 D22 0.02947 0.03257 0.00000 0.04301 0.04741 0.07688 D23 2.63496 0.02903 0.00000 0.03833 0.03759 2.67255 D24 -3.12541 0.00829 0.00000 0.01899 0.01904 -3.10637 D25 -0.51992 0.00475 0.00000 0.01432 0.00923 -0.51069 D26 -0.02947 -0.03257 0.00000 -0.04301 -0.04741 -0.07688 D27 -2.63496 -0.02903 0.00000 -0.03833 -0.03759 -2.67255 D28 3.12541 -0.00829 0.00000 -0.01899 -0.01904 3.10637 D29 0.51992 -0.00475 0.00000 -0.01432 -0.00923 0.51069 D30 -1.89315 0.07150 0.00000 0.07154 0.07421 -1.81894 D31 1.23515 0.04723 0.00000 0.04753 0.04585 1.28100 D32 1.89315 -0.07150 0.00000 -0.07154 -0.07421 1.81894 D33 -1.23515 -0.04723 0.00000 -0.04753 -0.04585 -1.28100 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.05930 0.00501 0.00000 0.00598 0.00602 2.06531 D36 -2.08882 -0.00172 0.00000 -0.00232 -0.00241 -2.09122 D37 -2.05930 -0.00501 0.00000 -0.00598 -0.00602 -2.06531 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.13507 -0.00673 0.00000 -0.00829 -0.00842 2.12665 D40 2.08882 0.00172 0.00000 0.00232 0.00241 2.09122 D41 -2.13507 0.00673 0.00000 0.00829 0.00842 -2.12665 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.101407 0.000450 NO RMS Force 0.036798 0.000300 NO Maximum Displacement 0.224189 0.001800 NO RMS Displacement 0.053583 0.001200 NO Predicted change in Energy=-9.254832D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286048 -0.368743 0.138180 2 1 0 0.242533 -0.322861 1.226814 3 1 0 1.296408 -0.270622 -0.259602 4 6 0 -0.963783 1.578309 -0.840068 5 1 0 -0.223829 2.097682 -1.449498 6 1 0 -1.372234 2.192709 -0.037072 7 6 0 -1.763129 0.564787 -1.396164 8 1 0 -1.330824 0.001173 -2.213372 9 6 0 -0.683771 -1.116695 -0.551345 10 1 0 -0.583533 -1.162996 -1.628465 11 6 0 -3.045617 0.174931 -0.973480 12 1 0 -3.532475 0.736477 -0.175509 13 1 0 -3.746861 -0.277217 -1.675267 14 6 0 -1.795787 -1.772121 0.004768 15 1 0 -1.917707 -1.779094 1.088377 16 1 0 -2.226625 -2.645521 -0.485371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090469 0.000000 3 H 1.090269 1.822858 0.000000 4 C 2.511983 3.056411 2.977238 0.000000 5 H 2.977238 3.638567 3.055459 1.090269 0.000000 6 H 3.056411 3.245455 3.638567 1.090469 1.822858 7 C 2.724851 3.419154 3.369042 1.405498 2.173030 8 H 2.877657 3.796753 3.285337 2.123215 2.490842 9 C 1.405498 2.156400 2.173030 2.724851 3.369042 10 H 2.123215 3.088823 2.490842 2.877657 3.285337 11 C 3.554063 3.987609 4.422818 2.514220 3.447616 12 H 3.987609 4.164060 4.933500 2.783612 3.797771 13 H 4.422818 4.933500 5.238197 3.447616 4.254747 14 C 2.514220 2.783612 3.447616 3.554063 4.422818 15 H 2.783612 2.608911 3.797771 3.987609 4.933500 16 H 3.447616 3.797771 4.254747 4.422818 5.238197 6 7 8 9 10 6 H 0.000000 7 C 2.156400 0.000000 8 H 3.088823 1.082764 0.000000 9 C 3.419154 2.169358 2.104909 0.000000 10 H 3.796753 2.104909 1.501948 1.082764 0.000000 11 C 2.783612 1.405498 2.123215 2.724851 2.877657 12 H 2.608911 2.156400 3.088823 3.419154 3.796753 13 H 3.797771 2.173030 2.490842 3.369042 3.285337 14 C 3.987609 2.724851 2.877657 1.405498 2.123215 15 H 4.164060 3.419154 3.796753 2.156400 3.088823 16 H 4.933500 3.369042 3.285337 2.173030 2.490842 11 12 13 14 15 11 C 0.000000 12 H 1.090469 0.000000 13 H 1.090269 1.822858 0.000000 14 C 2.511983 3.056411 2.977238 0.000000 15 H 3.056411 3.245455 3.638567 1.090469 0.000000 16 H 2.977238 3.638567 3.055459 1.090269 1.822858 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.257110 1.255992 0.191633 2 1 0 -1.304455 1.622727 1.217491 3 1 0 -2.127374 1.527730 -0.406268 4 6 0 -1.257110 -1.255992 0.191633 5 1 0 -2.127374 -1.527730 -0.406268 6 1 0 -1.304455 -1.622727 1.217491 7 6 0 0.000000 -1.084679 -0.413140 8 1 0 0.000000 -0.750974 -1.443199 9 6 0 0.000000 1.084679 -0.413140 10 1 0 0.000000 0.750974 -1.443199 11 6 0 1.257110 -1.255992 0.191633 12 1 0 1.304455 -1.622727 1.217491 13 1 0 2.127374 -1.527730 -0.406268 14 6 0 1.257110 1.255992 0.191633 15 1 0 1.304455 1.622727 1.217491 16 1 0 2.127374 1.527730 -0.406268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2953733 3.5636453 2.2354163 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1213205380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: 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) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.485986718 A.U. after 11 cycles Convg = 0.2983D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021940056 -0.023982559 -0.004592797 2 1 -0.004260422 0.003859981 -0.011306964 3 1 -0.016575917 0.010193838 -0.004933834 4 6 -0.027795406 -0.014860786 -0.009175806 5 1 0.001405450 -0.017818484 0.009140264 6 1 0.005207862 -0.010890212 -0.003896095 7 6 -0.054666187 0.083670141 -0.027095776 8 1 -0.019944650 0.030208015 -0.006534720 9 6 0.047434728 -0.075388048 0.052819073 10 1 0.015761988 -0.025417668 0.021413027 11 6 0.024862099 0.020635981 -0.005801315 12 1 0.008475512 -0.008687468 -0.003686692 13 1 0.015145844 -0.008555995 0.010020800 14 6 0.030717450 0.011514208 -0.001218306 15 1 -0.000992773 0.006062726 -0.011097561 16 1 -0.002835523 0.019456327 -0.004053298 ------------------------------------------------------------------- Cartesian Forces: Max 0.083670141 RMS 0.025297694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050815802 RMS 0.020301867 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- 0.05077 0.01804 0.01845 0.02028 0.03184 Eigenvalues --- 0.03218 0.04019 0.00688 0.05199 0.05254 Eigenvalues --- 0.05260 0.05361 0.06033 0.07102 0.07334 Eigenvalues --- 0.07735 0.07786 0.07982 0.08387 0.08484 Eigenvalues --- 0.08590 0.10178 0.12270 0.15983 0.15987 Eigenvalues --- 0.16642 0.17652 0.32953 0.34423 0.34433 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34441 Eigenvalues --- 0.34441 0.34598 0.38416 0.40677 0.40719 Eigenvalues --- 0.42041 0.637541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 -0.00302 -0.00410 0.57948 -0.05453 -0.00410 R6 R7 R8 R9 R10 1 -0.00302 -0.05453 0.00000 0.05453 0.00000 R11 R12 R13 R14 R15 1 0.05453 0.00302 0.00410 0.00302 0.00410 R16 A1 A2 A3 A4 1 -0.57948 0.02796 0.00061 0.02303 -0.04179 A5 A6 A7 A8 A9 1 0.02920 -0.11243 -0.04179 0.00061 -0.11243 A10 A11 A12 A13 A14 1 0.02796 0.02920 0.02303 0.00936 0.00000 A15 A16 A17 A18 A19 1 -0.00936 0.00936 0.00000 -0.00936 -0.02303 A20 A21 A22 A23 A24 1 -0.02920 -0.02796 -0.02303 -0.02920 -0.02796 A25 A26 A27 A28 A29 1 0.11243 -0.00061 0.04179 0.11243 -0.00061 A30 D1 D2 D3 D4 1 0.04179 0.00918 0.00000 0.01365 0.00000 D5 D6 D7 D8 D9 1 -0.00918 0.00446 -0.00446 -0.01365 0.00000 D10 D11 D12 D13 D14 1 -0.00477 -0.00457 0.16755 0.16774 0.05430 D15 D16 D17 D18 D19 1 0.05449 -0.05430 -0.05449 -0.16755 -0.16774 D20 D21 D22 D23 D24 1 0.00477 0.00457 0.00457 -0.16774 0.00477 D25 D26 D27 D28 D29 1 -0.16755 -0.00457 0.16774 -0.00477 0.16755 D30 D31 D32 D33 D34 1 -0.05449 -0.05430 0.05449 0.05430 0.00000 D35 D36 D37 D38 D39 1 0.01365 0.00446 -0.01365 0.00000 -0.00918 D40 D41 D42 1 -0.00446 0.00918 0.00000 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00302 -0.00302 0.00000 0.05077 2 R2 -0.00410 -0.00410 0.00000 0.01804 3 R3 0.57948 0.57948 0.00000 0.01845 4 R4 -0.05453 -0.05453 -0.00302 0.02028 5 R5 -0.00410 -0.00410 0.00000 0.03184 6 R6 -0.00302 -0.00302 -0.01509 0.03218 7 R7 -0.05453 -0.05453 0.00000 0.04019 8 R8 0.00000 0.00000 0.00000 0.00688 9 R9 0.05453 0.05453 -0.01380 0.05199 10 R10 0.00000 0.00000 0.00000 0.05254 11 R11 0.05453 0.05453 0.00000 0.05260 12 R12 0.00302 0.00302 0.00000 0.05361 13 R13 0.00410 0.00410 0.00000 0.06033 14 R14 0.00302 0.00302 0.00537 0.07102 15 R15 0.00410 0.00410 0.00000 0.07334 16 R16 -0.57948 -0.57948 0.00385 0.07735 17 A1 0.02796 0.02796 0.00000 0.07786 18 A2 0.00061 0.00061 0.00000 0.07982 19 A3 0.02303 0.02303 0.01101 0.08387 20 A4 -0.04179 -0.04179 0.00000 0.08484 21 A5 0.02920 0.02920 0.00000 0.08590 22 A6 -0.11243 -0.11243 0.00000 0.10178 23 A7 -0.04179 -0.04179 0.00000 0.12270 24 A8 0.00061 0.00061 0.00000 0.15983 25 A9 -0.11243 -0.11243 0.00000 0.15987 26 A10 0.02796 0.02796 -0.02452 0.16642 27 A11 0.02920 0.02920 0.00000 0.17652 28 A12 0.02303 0.02303 0.00461 0.32953 29 A13 0.00936 0.00936 -0.01598 0.34423 30 A14 0.00000 0.00000 0.00000 0.34433 31 A15 -0.00936 -0.00936 0.00000 0.34436 32 A16 0.00936 0.00936 0.00000 0.34436 33 A17 0.00000 0.00000 -0.00273 0.34440 34 A18 -0.00936 -0.00936 0.00000 0.34440 35 A19 -0.02303 -0.02303 0.00000 0.34441 36 A20 -0.02920 -0.02920 0.00000 0.34441 37 A21 -0.02796 -0.02796 0.00000 0.34598 38 A22 -0.02303 -0.02303 0.00000 0.38416 39 A23 -0.02920 -0.02920 -0.01993 0.40677 40 A24 -0.02796 -0.02796 0.00000 0.40719 41 A25 0.11243 0.11243 0.00000 0.42041 42 A26 -0.00061 -0.00061 0.08481 0.63754 43 A27 0.04179 0.04179 0.000001000.00000 44 A28 0.11243 0.11243 0.000001000.00000 45 A29 -0.00061 -0.00061 0.000001000.00000 46 A30 0.04179 0.04179 0.000001000.00000 47 D1 0.00918 0.00918 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.01365 0.01365 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.00918 -0.00918 0.000001000.00000 52 D6 0.00446 0.00446 0.000001000.00000 53 D7 -0.00446 -0.00446 0.000001000.00000 54 D8 -0.01365 -0.01365 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00477 -0.00477 0.000001000.00000 57 D11 -0.00457 -0.00457 0.000001000.00000 58 D12 0.16755 0.16755 0.000001000.00000 59 D13 0.16774 0.16774 0.000001000.00000 60 D14 0.05430 0.05430 0.000001000.00000 61 D15 0.05449 0.05449 0.000001000.00000 62 D16 -0.05430 -0.05430 0.000001000.00000 63 D17 -0.05449 -0.05449 0.000001000.00000 64 D18 -0.16755 -0.16755 0.000001000.00000 65 D19 -0.16774 -0.16774 0.000001000.00000 66 D20 0.00477 0.00477 0.000001000.00000 67 D21 0.00457 0.00457 0.000001000.00000 68 D22 0.00457 0.00457 0.000001000.00000 69 D23 -0.16774 -0.16774 0.000001000.00000 70 D24 0.00477 0.00477 0.000001000.00000 71 D25 -0.16755 -0.16755 0.000001000.00000 72 D26 -0.00457 -0.00457 0.000001000.00000 73 D27 0.16774 0.16774 0.000001000.00000 74 D28 -0.00477 -0.00477 0.000001000.00000 75 D29 0.16755 0.16755 0.000001000.00000 76 D30 -0.05449 -0.05449 0.000001000.00000 77 D31 -0.05430 -0.05430 0.000001000.00000 78 D32 0.05449 0.05449 0.000001000.00000 79 D33 0.05430 0.05430 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01365 0.01365 0.000001000.00000 82 D36 0.00446 0.00446 0.000001000.00000 83 D37 -0.01365 -0.01365 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00918 -0.00918 0.000001000.00000 86 D40 -0.00446 -0.00446 0.000001000.00000 87 D41 0.00918 0.00918 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=5.077472109D-02 Lambda=-2.40555169D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03811669 RMS(Int)= 0.00119029 Iteration 2 RMS(Cart)= 0.00125588 RMS(Int)= 0.00048836 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00048836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06069 -0.01096 0.00000 -0.01065 -0.01065 2.05003 R2 2.06031 -0.01264 0.00000 -0.01304 -0.01304 2.04727 R3 4.74696 0.04754 0.00000 -0.01918 -0.01916 4.72780 R4 2.65601 -0.05082 0.00000 -0.03065 -0.03134 2.62466 R5 2.06031 -0.01264 0.00000 -0.01304 -0.01304 2.04727 R6 2.06069 -0.01096 0.00000 -0.01065 -0.01065 2.05003 R7 2.65601 -0.05082 0.00000 -0.03065 -0.03134 2.62466 R8 2.04613 -0.01876 0.00000 0.00060 0.00060 2.04673 R9 2.65601 -0.05082 0.00000 -0.03227 -0.03134 2.62466 R10 2.04613 -0.01876 0.00000 0.00060 0.00060 2.04673 R11 2.65601 -0.05082 0.00000 -0.03227 -0.03134 2.62466 R12 2.06069 -0.01096 0.00000 -0.01074 -0.01065 2.05003 R13 2.06031 -0.01264 0.00000 -0.01316 -0.01304 2.04727 R14 2.06069 -0.01096 0.00000 -0.01074 -0.01065 2.05003 R15 2.06031 -0.01264 0.00000 -0.01316 -0.01304 2.04727 R16 4.74696 0.04754 0.00000 -0.00197 -0.01916 4.72780 A1 1.97951 0.00804 0.00000 0.01323 0.01242 1.99193 A2 1.91379 -0.03035 0.00000 -0.03503 -0.03551 1.87828 A3 2.07673 -0.00354 0.00000 0.00275 0.00297 2.07970 A4 1.82269 0.00446 0.00000 -0.02963 -0.03053 1.79216 A5 2.10406 -0.00338 0.00000 0.00116 0.00110 2.10516 A6 1.44860 0.02238 0.00000 0.03152 0.03288 1.48149 A7 1.82269 0.00446 0.00000 -0.02963 -0.03053 1.79216 A8 1.91379 -0.03035 0.00000 -0.03503 -0.03551 1.87828 A9 1.44860 0.02238 0.00000 0.03152 0.03288 1.48149 A10 1.97951 0.00804 0.00000 0.01323 0.01242 1.99193 A11 2.10406 -0.00338 0.00000 0.00116 0.00110 2.10516 A12 2.07673 -0.00354 0.00000 0.00275 0.00297 2.07970 A13 2.03411 -0.01016 0.00000 0.01419 0.01341 2.04751 A14 2.21428 0.01975 0.00000 -0.03101 -0.03159 2.18269 A15 2.03411 -0.01016 0.00000 0.01447 0.01341 2.04751 A16 2.03411 -0.01016 0.00000 0.01419 0.01341 2.04751 A17 2.21428 0.01975 0.00000 -0.03101 -0.03159 2.18269 A18 2.03411 -0.01016 0.00000 0.01447 0.01341 2.04751 A19 2.07673 -0.00354 0.00000 0.00343 0.00297 2.07970 A20 2.10406 -0.00338 0.00000 0.00203 0.00110 2.10516 A21 1.97951 0.00804 0.00000 0.01406 0.01242 1.99193 A22 2.07673 -0.00354 0.00000 0.00343 0.00297 2.07970 A23 2.10406 -0.00338 0.00000 0.00203 0.00110 2.10516 A24 1.97951 0.00804 0.00000 0.01406 0.01242 1.99193 A25 1.44860 0.02238 0.00000 0.02818 0.03288 1.48149 A26 1.91379 -0.03035 0.00000 -0.03501 -0.03551 1.87828 A27 1.82269 0.00446 0.00000 -0.03087 -0.03053 1.79216 A28 1.44860 0.02238 0.00000 0.02818 0.03288 1.48149 A29 1.91379 -0.03035 0.00000 -0.03501 -0.03551 1.87828 A30 1.82269 0.00446 0.00000 -0.03087 -0.03053 1.79216 D1 2.12665 -0.00382 0.00000 -0.01991 -0.01938 2.10726 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.06531 -0.00222 0.00000 -0.01176 -0.01162 -2.07694 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.12665 0.00382 0.00000 0.01991 0.01938 -2.10726 D6 2.09122 0.00160 0.00000 0.00815 0.00776 2.09898 D7 -2.09122 -0.00160 0.00000 -0.00815 -0.00776 -2.09898 D8 2.06531 0.00222 0.00000 0.01176 0.01162 2.07694 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.10637 0.00055 0.00000 -0.02149 -0.02124 -3.12761 D11 0.07688 0.01783 0.00000 0.04870 0.05263 0.12951 D12 -0.51069 0.00525 0.00000 0.01753 0.01749 -0.49320 D13 2.67255 0.02254 0.00000 0.08772 0.09136 2.76392 D14 1.28100 0.02333 0.00000 0.00133 0.00118 1.28218 D15 -1.81894 0.04062 0.00000 0.07152 0.07505 -1.74389 D16 -1.28100 -0.02333 0.00000 -0.00133 -0.00118 -1.28218 D17 1.81894 -0.04062 0.00000 -0.07152 -0.07505 1.74389 D18 0.51069 -0.00525 0.00000 -0.01753 -0.01749 0.49320 D19 -2.67255 -0.02254 0.00000 -0.08772 -0.09136 -2.76392 D20 3.10637 -0.00055 0.00000 0.02149 0.02124 3.12761 D21 -0.07688 -0.01783 0.00000 -0.04870 -0.05263 -0.12951 D22 0.07688 0.01783 0.00000 0.04856 0.05263 0.12951 D23 2.67255 0.02254 0.00000 0.09270 0.09136 2.76392 D24 -3.10637 0.00055 0.00000 -0.02163 -0.02124 -3.12761 D25 -0.51069 0.00525 0.00000 0.02251 0.01749 -0.49320 D26 -0.07688 -0.01783 0.00000 -0.04856 -0.05263 -0.12951 D27 -2.67255 -0.02254 0.00000 -0.09270 -0.09136 -2.76392 D28 3.10637 -0.00055 0.00000 0.02163 0.02124 3.12761 D29 0.51069 -0.00525 0.00000 -0.02251 -0.01749 0.49320 D30 -1.81894 0.04062 0.00000 0.07314 0.07505 -1.74389 D31 1.28100 0.02333 0.00000 0.00294 0.00118 1.28218 D32 1.81894 -0.04062 0.00000 -0.07314 -0.07505 1.74389 D33 -1.28100 -0.02333 0.00000 -0.00294 -0.00118 -1.28218 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.06531 0.00222 0.00000 0.01136 0.01162 2.07694 D36 -2.09122 -0.00160 0.00000 -0.00828 -0.00776 -2.09898 D37 -2.06531 -0.00222 0.00000 -0.01136 -0.01162 -2.07694 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.12665 -0.00382 0.00000 -0.01964 -0.01938 2.10726 D40 2.09122 0.00160 0.00000 0.00828 0.00776 2.09898 D41 -2.12665 0.00382 0.00000 0.01964 0.01938 -2.10726 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.050816 0.000450 NO RMS Force 0.020302 0.000300 NO Maximum Displacement 0.105435 0.001800 NO RMS Displacement 0.039312 0.001200 NO Predicted change in Energy=-3.031684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263433 -0.379164 0.133317 2 1 0 0.189162 -0.307855 1.213251 3 1 0 1.265801 -0.236243 -0.252064 4 6 0 -0.981354 1.560031 -0.840984 5 1 0 -0.215687 2.071696 -1.411631 6 1 0 -1.382351 2.140330 -0.016780 7 6 0 -1.777608 0.590066 -1.436150 8 1 0 -1.352109 0.037648 -2.264917 9 6 0 -0.656087 -1.157098 -0.558331 10 1 0 -0.546172 -1.217883 -1.634107 11 6 0 -3.022118 0.184339 -0.971763 12 1 0 -3.482085 0.724886 -0.151338 13 1 0 -3.729191 -0.296780 -1.636790 14 6 0 -1.777331 -1.754856 0.002537 15 1 0 -1.910572 -1.723300 1.078692 16 1 0 -2.247703 -2.604719 -0.477223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084831 0.000000 3 H 1.083368 1.819733 0.000000 4 C 2.501846 3.013136 2.936518 0.000000 5 H 2.936518 3.565974 2.977581 1.083368 0.000000 6 H 3.013136 3.158519 3.565974 1.084831 1.819733 7 C 2.751087 3.419616 3.368558 1.388911 2.153004 8 H 2.921513 3.820019 3.313616 2.117238 2.481311 9 C 1.388911 2.138729 2.153004 2.751087 3.368558 10 H 2.117238 3.078362 2.481311 2.921513 3.313616 11 C 3.511920 3.915209 4.368193 2.464620 3.410522 12 H 3.915209 4.050520 4.845239 2.725203 3.751212 13 H 4.368193 4.845239 5.183731 3.410522 4.243240 14 C 2.464620 2.725203 3.410522 3.511920 4.368193 15 H 2.725203 2.535838 3.751212 3.915209 4.845239 16 H 3.410522 3.751212 4.243240 4.368193 5.183731 6 7 8 9 10 6 H 0.000000 7 C 2.138729 0.000000 8 H 3.078362 1.083084 0.000000 9 C 3.419616 2.254098 2.196430 0.000000 10 H 3.820019 2.196430 1.619820 1.083084 0.000000 11 C 2.725203 1.388911 2.117238 2.751087 2.921513 12 H 2.535838 2.138729 3.078362 3.419616 3.820019 13 H 3.751212 2.153004 2.481311 3.368558 3.313616 14 C 3.915209 2.751087 2.921513 1.388911 2.117238 15 H 4.050520 3.419616 3.820019 2.138729 3.078362 16 H 4.845239 3.368558 3.313616 2.153004 2.481311 11 12 13 14 15 11 C 0.000000 12 H 1.084831 0.000000 13 H 1.083368 1.819733 0.000000 14 C 2.501846 3.013136 2.936518 0.000000 15 H 3.013136 3.158519 3.565974 1.084831 0.000000 16 H 2.936518 3.565974 2.977581 1.083368 1.819733 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.232310 1.250923 0.196152 2 1 0 -1.267919 1.579259 1.229489 3 1 0 -2.121620 1.488790 -0.375016 4 6 0 -1.232310 -1.250923 0.196152 5 1 0 -2.121620 -1.488790 -0.375016 6 1 0 -1.267919 -1.579259 1.229489 7 6 0 0.000000 -1.127049 -0.432452 8 1 0 0.000000 -0.809910 -1.468064 9 6 0 0.000000 1.127049 -0.432452 10 1 0 0.000000 0.809910 -1.468064 11 6 0 1.232310 -1.250923 0.196152 12 1 0 1.267919 -1.579259 1.229489 13 1 0 2.121620 -1.488790 -0.375016 14 6 0 1.232310 1.250923 0.196152 15 1 0 1.267919 1.579259 1.229489 16 1 0 2.121620 1.488790 -0.375016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4000965 3.5280546 2.2619386 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1187816695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: 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) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.518041016 A.U. after 10 cycles Convg = 0.6356D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012692109 -0.012529743 -0.004970680 2 1 -0.003149532 0.003268497 -0.007742913 3 1 -0.011499151 0.008925835 -0.004638003 4 6 -0.014146144 -0.010264569 -0.006108760 5 1 0.002876018 -0.013468560 0.006613507 6 1 0.003931379 -0.007762519 -0.002200652 7 6 -0.040229406 0.061513432 -0.019305964 8 1 -0.015820819 0.023887678 -0.004400803 9 6 0.034615482 -0.055083880 0.039275468 10 1 0.012142241 -0.019674652 0.017486011 11 6 0.015276746 0.009569592 -0.004223230 12 1 0.005909282 -0.006429202 -0.002073900 13 1 0.010801014 -0.008126269 0.007121370 14 6 0.016730781 0.007304419 -0.003085150 15 1 -0.001171629 0.004601814 -0.007616161 16 1 -0.003574154 0.014268127 -0.004130139 ------------------------------------------------------------------- Cartesian Forces: Max 0.061513432 RMS 0.018176029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032359985 RMS 0.014579522 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- 0.05041 0.00923 0.01812 0.01885 0.02277 Eigenvalues --- 0.03267 0.04131 0.00661 0.05117 0.05454 Eigenvalues --- 0.05473 0.05595 0.06039 0.07349 0.07451 Eigenvalues --- 0.07765 0.07895 0.07914 0.08137 0.08317 Eigenvalues --- 0.08436 0.10198 0.12228 0.15515 0.15889 Eigenvalues --- 0.15894 0.17508 0.32876 0.34433 0.34434 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34480 0.34598 0.38488 0.40369 0.40615 Eigenvalues --- 0.42104 0.613311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 -0.00301 -0.00410 0.57791 -0.05429 -0.00410 R6 R7 R8 R9 R10 1 -0.00301 -0.05429 0.00000 0.05429 0.00000 R11 R12 R13 R14 R15 1 0.05429 0.00301 0.00410 0.00301 0.00410 R16 A1 A2 A3 A4 1 -0.57791 0.02601 -0.00077 0.02092 -0.04000 A5 A6 A7 A8 A9 1 0.02787 -0.11239 -0.04000 -0.00077 -0.11239 A10 A11 A12 A13 A14 1 0.02601 0.02787 0.02092 0.00931 0.00000 A15 A16 A17 A18 A19 1 -0.00931 0.00931 0.00000 -0.00931 -0.02092 A20 A21 A22 A23 A24 1 -0.02787 -0.02601 -0.02092 -0.02787 -0.02601 A25 A26 A27 A28 A29 1 0.11239 0.00077 0.04000 0.11239 0.00077 A30 D1 D2 D3 D4 1 0.04000 0.00922 0.00000 0.01328 0.00000 D5 D6 D7 D8 D9 1 -0.00922 0.00406 -0.00406 -0.01328 0.00000 D10 D11 D12 D13 D14 1 -0.00475 -0.00419 0.16846 0.16902 0.05700 D15 D16 D17 D18 D19 1 0.05756 -0.05700 -0.05756 -0.16846 -0.16902 D20 D21 D22 D23 D24 1 0.00475 0.00419 0.00419 -0.16902 0.00475 D25 D26 D27 D28 D29 1 -0.16846 -0.00419 0.16902 -0.00475 0.16846 D30 D31 D32 D33 D34 1 -0.05756 -0.05700 0.05756 0.05700 0.00000 D35 D36 D37 D38 D39 1 0.01328 0.00406 -0.01328 0.00000 -0.00922 D40 D41 D42 1 -0.00406 0.00922 0.00000 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 -0.00301 0.00000 0.05041 2 R2 -0.00410 -0.00410 -0.02209 0.00923 3 R3 0.57791 0.57791 0.00000 0.01812 4 R4 -0.05429 -0.05429 0.00000 0.01885 5 R5 -0.00410 -0.00410 -0.00706 0.02277 6 R6 -0.00301 -0.00301 0.00000 0.03267 7 R7 -0.05429 -0.05429 0.00000 0.04131 8 R8 0.00000 0.00000 0.00000 0.00661 9 R9 0.05429 0.05429 -0.01046 0.05117 10 R10 0.00000 0.00000 0.00000 0.05454 11 R11 0.05429 0.05429 0.00000 0.05473 12 R12 0.00301 0.00301 0.00000 0.05595 13 R13 0.00410 0.00410 0.00000 0.06039 14 R14 0.00301 0.00301 0.00000 0.07349 15 R15 0.00410 0.00410 0.00275 0.07451 16 R16 -0.57791 -0.57791 0.00675 0.07765 17 A1 0.02601 0.02601 0.00000 0.07895 18 A2 -0.00077 -0.00077 0.00000 0.07914 19 A3 0.02092 0.02092 -0.00554 0.08137 20 A4 -0.04000 -0.04000 0.00000 0.08317 21 A5 0.02787 0.02787 0.00000 0.08436 22 A6 -0.11239 -0.11239 0.00000 0.10198 23 A7 -0.04000 -0.04000 0.00000 0.12228 24 A8 -0.00077 -0.00077 -0.01871 0.15515 25 A9 -0.11239 -0.11239 0.00000 0.15889 26 A10 0.02601 0.02601 0.00000 0.15894 27 A11 0.02787 0.02787 0.00000 0.17508 28 A12 0.02092 0.02092 0.00369 0.32876 29 A13 0.00931 0.00931 0.00000 0.34433 30 A14 0.00000 0.00000 -0.00307 0.34434 31 A15 -0.00931 -0.00931 0.00000 0.34436 32 A16 0.00931 0.00931 0.00000 0.34436 33 A17 0.00000 0.00000 0.00000 0.34440 34 A18 -0.00931 -0.00931 0.00000 0.34441 35 A19 -0.02092 -0.02092 0.00000 0.34441 36 A20 -0.02787 -0.02787 -0.00955 0.34480 37 A21 -0.02601 -0.02601 0.00000 0.34598 38 A22 -0.02092 -0.02092 0.00000 0.38488 39 A23 -0.02787 -0.02787 -0.00581 0.40369 40 A24 -0.02601 -0.02601 0.00000 0.40615 41 A25 0.11239 0.11239 0.00000 0.42104 42 A26 0.00077 0.00077 0.05871 0.61331 43 A27 0.04000 0.04000 0.000001000.00000 44 A28 0.11239 0.11239 0.000001000.00000 45 A29 0.00077 0.00077 0.000001000.00000 46 A30 0.04000 0.04000 0.000001000.00000 47 D1 0.00922 0.00922 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.01328 0.01328 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.00922 -0.00922 0.000001000.00000 52 D6 0.00406 0.00406 0.000001000.00000 53 D7 -0.00406 -0.00406 0.000001000.00000 54 D8 -0.01328 -0.01328 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00475 -0.00475 0.000001000.00000 57 D11 -0.00419 -0.00419 0.000001000.00000 58 D12 0.16846 0.16846 0.000001000.00000 59 D13 0.16902 0.16902 0.000001000.00000 60 D14 0.05700 0.05700 0.000001000.00000 61 D15 0.05756 0.05756 0.000001000.00000 62 D16 -0.05700 -0.05700 0.000001000.00000 63 D17 -0.05756 -0.05756 0.000001000.00000 64 D18 -0.16846 -0.16846 0.000001000.00000 65 D19 -0.16902 -0.16902 0.000001000.00000 66 D20 0.00475 0.00475 0.000001000.00000 67 D21 0.00419 0.00419 0.000001000.00000 68 D22 0.00419 0.00419 0.000001000.00000 69 D23 -0.16902 -0.16902 0.000001000.00000 70 D24 0.00475 0.00475 0.000001000.00000 71 D25 -0.16846 -0.16846 0.000001000.00000 72 D26 -0.00419 -0.00419 0.000001000.00000 73 D27 0.16902 0.16902 0.000001000.00000 74 D28 -0.00475 -0.00475 0.000001000.00000 75 D29 0.16846 0.16846 0.000001000.00000 76 D30 -0.05756 -0.05756 0.000001000.00000 77 D31 -0.05700 -0.05700 0.000001000.00000 78 D32 0.05756 0.05756 0.000001000.00000 79 D33 0.05700 0.05700 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01328 0.01328 0.000001000.00000 82 D36 0.00406 0.00406 0.000001000.00000 83 D37 -0.01328 -0.01328 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00922 -0.00922 0.000001000.00000 86 D40 -0.00406 -0.00406 0.000001000.00000 87 D41 0.00922 0.00922 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=5.041257551D-02 Lambda=-2.51855826D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.04236190 RMS(Int)= 0.00138111 Iteration 2 RMS(Cart)= 0.00151514 RMS(Int)= 0.00046477 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00046477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05003 -0.00728 0.00000 -0.00458 -0.00458 2.04546 R2 2.04727 -0.00781 0.00000 -0.00392 -0.00392 2.04334 R3 4.72780 0.03156 0.00000 -0.07402 -0.07401 4.65379 R4 2.62466 -0.02974 0.00000 -0.00082 -0.00108 2.62359 R5 2.04727 -0.00781 0.00000 -0.00392 -0.00392 2.04334 R6 2.05003 -0.00728 0.00000 -0.00458 -0.00458 2.04546 R7 2.62466 -0.02974 0.00000 -0.00082 -0.00108 2.62359 R8 2.04673 -0.01503 0.00000 -0.00329 -0.00329 2.04345 R9 2.62466 -0.02974 0.00000 -0.00152 -0.00108 2.62359 R10 2.04673 -0.01503 0.00000 -0.00329 -0.00329 2.04345 R11 2.62466 -0.02974 0.00000 -0.00152 -0.00108 2.62359 R12 2.05003 -0.00728 0.00000 -0.00462 -0.00458 2.04546 R13 2.04727 -0.00781 0.00000 -0.00398 -0.00392 2.04334 R14 2.05003 -0.00728 0.00000 -0.00462 -0.00458 2.04546 R15 2.04727 -0.00781 0.00000 -0.00398 -0.00392 2.04334 R16 4.72780 0.03156 0.00000 -0.06652 -0.07401 4.65379 A1 1.99193 0.00576 0.00000 0.00779 0.00706 1.99898 A2 1.87828 -0.02446 0.00000 -0.03911 -0.03955 1.83873 A3 2.07970 -0.00241 0.00000 -0.00052 -0.00027 2.07943 A4 1.79216 0.00283 0.00000 -0.02279 -0.02375 1.76842 A5 2.10516 -0.00198 0.00000 0.00573 0.00572 2.11088 A6 1.48149 0.01785 0.00000 0.03523 0.03658 1.51806 A7 1.79216 0.00283 0.00000 -0.02279 -0.02375 1.76842 A8 1.87828 -0.02446 0.00000 -0.03911 -0.03955 1.83873 A9 1.48149 0.01785 0.00000 0.03523 0.03658 1.51806 A10 1.99193 0.00576 0.00000 0.00779 0.00706 1.99898 A11 2.10516 -0.00198 0.00000 0.00573 0.00572 2.11088 A12 2.07970 -0.00241 0.00000 -0.00052 -0.00027 2.07943 A13 2.04751 -0.00715 0.00000 0.01178 0.01134 2.05885 A14 2.18269 0.01302 0.00000 -0.02887 -0.02939 2.15330 A15 2.04751 -0.00715 0.00000 0.01190 0.01134 2.05885 A16 2.04751 -0.00715 0.00000 0.01178 0.01134 2.05885 A17 2.18269 0.01302 0.00000 -0.02887 -0.02939 2.15330 A18 2.04751 -0.00715 0.00000 0.01190 0.01134 2.05885 A19 2.07970 -0.00241 0.00000 -0.00025 -0.00027 2.07943 A20 2.10516 -0.00198 0.00000 0.00609 0.00572 2.11088 A21 1.99193 0.00576 0.00000 0.00813 0.00706 1.99898 A22 2.07970 -0.00241 0.00000 -0.00025 -0.00027 2.07943 A23 2.10516 -0.00198 0.00000 0.00609 0.00572 2.11088 A24 1.99193 0.00576 0.00000 0.00813 0.00706 1.99898 A25 1.48149 0.01785 0.00000 0.03377 0.03658 1.51806 A26 1.87828 -0.02446 0.00000 -0.03912 -0.03955 1.83873 A27 1.79216 0.00283 0.00000 -0.02331 -0.02375 1.76842 A28 1.48149 0.01785 0.00000 0.03377 0.03658 1.51806 A29 1.87828 -0.02446 0.00000 -0.03912 -0.03955 1.83873 A30 1.79216 0.00283 0.00000 -0.02331 -0.02375 1.76842 D1 2.10726 -0.00303 0.00000 -0.02020 -0.01966 2.08760 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.07694 -0.00126 0.00000 -0.00762 -0.00734 -2.08428 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.10726 0.00303 0.00000 0.02020 0.01966 -2.08760 D6 2.09898 0.00176 0.00000 0.01258 0.01233 2.11131 D7 -2.09898 -0.00176 0.00000 -0.01258 -0.01233 -2.11131 D8 2.07694 0.00126 0.00000 0.00762 0.00734 2.08428 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.12761 -0.00002 0.00000 -0.00542 -0.00515 -3.13276 D11 0.12951 0.01403 0.00000 0.04836 0.05001 0.17952 D12 -0.49320 0.00462 0.00000 0.02558 0.02547 -0.46773 D13 2.76392 0.01867 0.00000 0.07937 0.08064 2.84456 D14 1.28218 0.01831 0.00000 0.01991 0.01980 1.30197 D15 -1.74389 0.03236 0.00000 0.07369 0.07496 -1.66893 D16 -1.28218 -0.01831 0.00000 -0.01991 -0.01980 -1.30197 D17 1.74389 -0.03236 0.00000 -0.07369 -0.07496 1.66893 D18 0.49320 -0.00462 0.00000 -0.02558 -0.02547 0.46773 D19 -2.76392 -0.01867 0.00000 -0.07937 -0.08064 -2.84456 D20 3.12761 0.00002 0.00000 0.00542 0.00515 3.13276 D21 -0.12951 -0.01403 0.00000 -0.04836 -0.05001 -0.17952 D22 0.12951 0.01403 0.00000 0.04831 0.05001 0.17952 D23 2.76392 0.01867 0.00000 0.08156 0.08064 2.84456 D24 -3.12761 -0.00002 0.00000 -0.00548 -0.00515 -3.13276 D25 -0.49320 0.00462 0.00000 0.02777 0.02547 -0.46773 D26 -0.12951 -0.01403 0.00000 -0.04831 -0.05001 -0.17952 D27 -2.76392 -0.01867 0.00000 -0.08156 -0.08064 -2.84456 D28 3.12761 0.00002 0.00000 0.00548 0.00515 3.13276 D29 0.49320 -0.00462 0.00000 -0.02777 -0.02547 0.46773 D30 -1.74389 0.03236 0.00000 0.07444 0.07496 -1.66893 D31 1.28218 0.01831 0.00000 0.02065 0.01980 1.30197 D32 1.74389 -0.03236 0.00000 -0.07444 -0.07496 1.66893 D33 -1.28218 -0.01831 0.00000 -0.02065 -0.01980 -1.30197 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.07694 0.00126 0.00000 0.00744 0.00734 2.08428 D36 -2.09898 -0.00176 0.00000 -0.01264 -0.01233 -2.11131 D37 -2.07694 -0.00126 0.00000 -0.00744 -0.00734 -2.08428 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.10726 -0.00303 0.00000 -0.02008 -0.01966 2.08760 D40 2.09898 0.00176 0.00000 0.01264 0.01233 2.11131 D41 -2.10726 0.00303 0.00000 0.02008 0.01966 -2.08760 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.032360 0.000450 NO RMS Force 0.014580 0.000300 NO Maximum Displacement 0.120248 0.001800 NO RMS Displacement 0.043198 0.001200 NO Predicted change in Energy=-2.066210D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245815 -0.370106 0.123568 2 1 0 0.137583 -0.270494 1.195935 3 1 0 1.245619 -0.187719 -0.245646 4 6 0 -0.979485 1.538731 -0.835480 5 1 0 -0.190937 2.050223 -1.370045 6 1 0 -1.372866 2.082563 0.013700 7 6 0 -1.785979 0.606040 -1.473561 8 1 0 -1.376652 0.079759 -2.324904 9 6 0 -0.633495 -1.189359 -0.571507 10 1 0 -0.502837 -1.281516 -1.640966 11 6 0 -3.003607 0.174257 -0.965193 12 1 0 -3.434887 0.692541 -0.118442 13 1 0 -3.722184 -0.330214 -1.596340 14 6 0 -1.778307 -1.734580 -0.006146 15 1 0 -1.924438 -1.660515 1.063793 16 1 0 -2.285628 -2.568156 -0.471942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082409 0.000000 3 H 1.081291 1.820097 0.000000 4 C 2.462679 2.940711 2.877433 0.000000 5 H 2.877433 3.475328 2.887274 1.081291 0.000000 6 H 2.940711 3.035788 3.475328 1.082409 1.820097 7 C 2.762583 3.405086 3.365771 1.388342 2.154191 8 H 2.971497 3.848622 3.357255 2.122434 2.490061 9 C 1.388342 2.136054 2.154191 2.762583 3.365771 10 H 2.122434 3.079011 2.490061 2.971497 3.357255 11 C 3.469939 3.838666 4.324892 2.444522 3.405035 12 H 3.838666 3.926520 4.764260 2.694287 3.732696 13 H 4.324892 4.764260 5.150121 3.405035 4.264668 14 C 2.444522 2.694287 3.405035 3.469939 4.324892 15 H 2.694287 2.490292 3.732696 3.838666 4.764260 16 H 3.405035 3.732696 4.264668 4.324892 5.150121 6 7 8 9 10 6 H 0.000000 7 C 2.136054 0.000000 8 H 3.079011 1.081345 0.000000 9 C 3.405086 2.316328 2.288524 0.000000 10 H 3.848622 2.288524 1.756244 1.081345 0.000000 11 C 2.694287 1.388342 2.122434 2.762583 2.971497 12 H 2.490292 2.136054 3.079011 3.405086 3.848622 13 H 3.732696 2.154191 2.490061 3.365771 3.357255 14 C 3.838666 2.762583 2.971497 1.388342 2.122434 15 H 3.926520 3.405086 3.848622 2.136054 3.079011 16 H 4.764260 3.365771 3.357255 2.154191 2.490061 11 12 13 14 15 11 C 0.000000 12 H 1.082409 0.000000 13 H 1.081291 1.820097 0.000000 14 C 2.462679 2.940711 2.877433 0.000000 15 H 2.940711 3.035788 3.475328 1.082409 0.000000 16 H 2.877433 3.475328 2.887274 1.081291 1.820097 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.222261 1.231340 -0.201129 2 1 0 1.245146 1.517894 -1.244667 3 1 0 2.132334 1.443637 0.342826 4 6 0 1.222261 -1.231340 -0.201129 5 1 0 2.132334 -1.443637 0.342826 6 1 0 1.245146 -1.517894 -1.244667 7 6 0 0.000000 -1.158164 0.453254 8 1 0 0.000000 -0.878122 1.497707 9 6 0 0.000000 1.158164 0.453254 10 1 0 0.000000 0.878122 1.497707 11 6 0 -1.222261 -1.231340 -0.201129 12 1 0 -1.245146 -1.517894 -1.244667 13 1 0 -2.132334 -1.443637 0.342826 14 6 0 -1.222261 1.231340 -0.201129 15 1 0 -1.245146 1.517894 -1.244667 16 1 0 -2.132334 1.443637 0.342826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4177945 3.5509570 2.2919502 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5477286985 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: 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) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.538394295 A.U. after 12 cycles Convg = 0.2615D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010884406 -0.009228040 -0.008776977 2 1 -0.002452751 0.002558027 -0.006363302 3 1 -0.009692117 0.006705856 -0.004176085 4 6 -0.009211807 -0.011833703 -0.007467826 5 1 0.001897095 -0.011348430 0.004894844 6 1 0.003200561 -0.006249000 -0.001938429 7 6 -0.035227496 0.052977589 -0.007568863 8 1 -0.011892179 0.017911401 -0.002840235 9 6 0.026008794 -0.042419532 0.040361058 10 1 0.008911506 -0.014497675 0.013442903 11 6 0.015014769 0.004497590 -0.005915295 12 1 0.004758507 -0.005198779 -0.001838590 13 1 0.009355685 -0.006320545 0.005372818 14 6 0.013342170 0.007103253 -0.007224446 15 1 -0.000894805 0.003608249 -0.006263463 16 1 -0.002233526 0.011733740 -0.003698110 ------------------------------------------------------------------- Cartesian Forces: Max 0.052977589 RMS 0.015214187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026880629 RMS 0.011896951 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 LST/QST climbing along tangent vector Eigenvalues --- 0.04996 0.01248 0.01803 0.01920 0.02253 Eigenvalues --- 0.03382 0.04245 0.00648 0.05544 0.05613 Eigenvalues --- 0.05690 0.05729 0.06131 0.07386 0.07512 Eigenvalues --- 0.07793 0.07853 0.08051 0.08122 0.08258 Eigenvalues --- 0.08276 0.10076 0.12405 0.15659 0.15745 Eigenvalues --- 0.15763 0.17478 0.32863 0.34433 0.34435 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34476 0.34598 0.38486 0.40509 0.40607 Eigenvalues --- 0.42156 0.612871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 -0.00302 -0.00410 0.57724 -0.05421 -0.00410 R6 R7 R8 R9 R10 1 -0.00302 -0.05421 0.00000 0.05421 0.00000 R11 R12 R13 R14 R15 1 0.05421 0.00302 0.00410 0.00302 0.00410 R16 A1 A2 A3 A4 1 -0.57724 0.02427 -0.00219 0.01864 -0.03876 A5 A6 A7 A8 A9 1 0.02733 -0.11125 -0.03876 -0.00219 -0.11125 A10 A11 A12 A13 A14 1 0.02427 0.02733 0.01864 0.00943 0.00000 A15 A16 A17 A18 A19 1 -0.00943 0.00943 0.00000 -0.00943 -0.01864 A20 A21 A22 A23 A24 1 -0.02733 -0.02427 -0.01864 -0.02733 -0.02427 A25 A26 A27 A28 A29 1 0.11125 0.00219 0.03876 0.11125 0.00219 A30 D1 D2 D3 D4 1 0.03876 0.00936 0.00000 0.01255 0.00000 D5 D6 D7 D8 D9 1 -0.00936 0.00319 -0.00319 -0.01255 0.00000 D10 D11 D12 D13 D14 1 -0.00462 -0.00376 0.16908 0.16994 0.05878 D15 D16 D17 D18 D19 1 0.05965 -0.05878 -0.05965 -0.16908 -0.16994 D20 D21 D22 D23 D24 1 0.00462 0.00376 0.00376 -0.16994 0.00462 D25 D26 D27 D28 D29 1 -0.16908 -0.00376 0.16994 -0.00462 0.16908 D30 D31 D32 D33 D34 1 -0.05965 -0.05878 0.05965 0.05878 0.00000 D35 D36 D37 D38 D39 1 0.01255 0.00319 -0.01255 0.00000 -0.00936 D40 D41 D42 1 -0.00319 0.00936 0.00000 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00302 -0.00302 0.00000 0.04996 2 R2 -0.00410 -0.00410 -0.01944 0.01248 3 R3 0.57724 0.57724 0.00000 0.01803 4 R4 -0.05421 -0.05421 0.00000 0.01920 5 R5 -0.00410 -0.00410 -0.00071 0.02253 6 R6 -0.00302 -0.00302 0.00000 0.03382 7 R7 -0.05421 -0.05421 0.00000 0.04245 8 R8 0.00000 0.00000 0.00000 0.00648 9 R9 0.05421 0.05421 -0.01043 0.05544 10 R10 0.00000 0.00000 0.00000 0.05613 11 R11 0.05421 0.05421 0.00000 0.05690 12 R12 0.00302 0.00302 0.00000 0.05729 13 R13 0.00410 0.00410 0.00000 0.06131 14 R14 0.00302 0.00302 0.00000 0.07386 15 R15 0.00410 0.00410 0.00283 0.07512 16 R16 -0.57724 -0.57724 0.00000 0.07793 17 A1 0.02427 0.02427 0.00712 0.07853 18 A2 -0.00219 -0.00219 0.00000 0.08051 19 A3 0.01864 0.01864 0.00000 0.08122 20 A4 -0.03876 -0.03876 0.00000 0.08258 21 A5 0.02733 0.02733 0.00159 0.08276 22 A6 -0.11125 -0.11125 0.00000 0.10076 23 A7 -0.03876 -0.03876 0.00000 0.12405 24 A8 -0.00219 -0.00219 -0.01580 0.15659 25 A9 -0.11125 -0.11125 0.00000 0.15745 26 A10 0.02427 0.02427 0.00000 0.15763 27 A11 0.02733 0.02733 0.00000 0.17478 28 A12 0.01864 0.01864 0.00303 0.32863 29 A13 0.00943 0.00943 0.00000 0.34433 30 A14 0.00000 0.00000 -0.00232 0.34435 31 A15 -0.00943 -0.00943 0.00000 0.34436 32 A16 0.00943 0.00943 0.00000 0.34436 33 A17 0.00000 0.00000 0.00000 0.34440 34 A18 -0.00943 -0.00943 0.00000 0.34441 35 A19 -0.01864 -0.01864 0.00000 0.34441 36 A20 -0.02733 -0.02733 -0.00775 0.34476 37 A21 -0.02427 -0.02427 0.00000 0.34598 38 A22 -0.01864 -0.01864 0.00000 0.38486 39 A23 -0.02733 -0.02733 0.00000 0.40509 40 A24 -0.02427 -0.02427 -0.00584 0.40607 41 A25 0.11125 0.11125 0.00000 0.42156 42 A26 0.00219 0.00219 0.04698 0.61287 43 A27 0.03876 0.03876 0.000001000.00000 44 A28 0.11125 0.11125 0.000001000.00000 45 A29 0.00219 0.00219 0.000001000.00000 46 A30 0.03876 0.03876 0.000001000.00000 47 D1 0.00936 0.00936 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.01255 0.01255 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.00936 -0.00936 0.000001000.00000 52 D6 0.00319 0.00319 0.000001000.00000 53 D7 -0.00319 -0.00319 0.000001000.00000 54 D8 -0.01255 -0.01255 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00462 -0.00462 0.000001000.00000 57 D11 -0.00376 -0.00376 0.000001000.00000 58 D12 0.16908 0.16908 0.000001000.00000 59 D13 0.16994 0.16994 0.000001000.00000 60 D14 0.05878 0.05878 0.000001000.00000 61 D15 0.05965 0.05965 0.000001000.00000 62 D16 -0.05878 -0.05878 0.000001000.00000 63 D17 -0.05965 -0.05965 0.000001000.00000 64 D18 -0.16908 -0.16908 0.000001000.00000 65 D19 -0.16994 -0.16994 0.000001000.00000 66 D20 0.00462 0.00462 0.000001000.00000 67 D21 0.00376 0.00376 0.000001000.00000 68 D22 0.00376 0.00376 0.000001000.00000 69 D23 -0.16994 -0.16994 0.000001000.00000 70 D24 0.00462 0.00462 0.000001000.00000 71 D25 -0.16908 -0.16908 0.000001000.00000 72 D26 -0.00376 -0.00376 0.000001000.00000 73 D27 0.16994 0.16994 0.000001000.00000 74 D28 -0.00462 -0.00462 0.000001000.00000 75 D29 0.16908 0.16908 0.000001000.00000 76 D30 -0.05965 -0.05965 0.000001000.00000 77 D31 -0.05878 -0.05878 0.000001000.00000 78 D32 0.05965 0.05965 0.000001000.00000 79 D33 0.05878 0.05878 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01255 0.01255 0.000001000.00000 82 D36 0.00319 0.00319 0.000001000.00000 83 D37 -0.01255 -0.01255 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00936 -0.00936 0.000001000.00000 86 D40 -0.00319 -0.00319 0.000001000.00000 87 D41 0.00936 0.00936 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.996422022D-02 Lambda=-1.92138528D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.04219889 RMS(Int)= 0.00125973 Iteration 2 RMS(Cart)= 0.00145562 RMS(Int)= 0.00041562 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00041561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04546 -0.00582 0.00000 -0.00409 -0.00409 2.04137 R2 2.04334 -0.00640 0.00000 -0.00393 -0.00393 2.03941 R3 4.65379 0.02221 0.00000 -0.09409 -0.09409 4.55970 R4 2.62359 -0.02541 0.00000 -0.00541 -0.00556 2.61803 R5 2.04334 -0.00640 0.00000 -0.00393 -0.00393 2.03941 R6 2.04546 -0.00582 0.00000 -0.00409 -0.00409 2.04137 R7 2.62359 -0.02541 0.00000 -0.00541 -0.00556 2.61803 R8 2.04345 -0.01098 0.00000 -0.00083 -0.00083 2.04261 R9 2.62359 -0.02541 0.00000 -0.00590 -0.00556 2.61803 R10 2.04345 -0.01098 0.00000 -0.00083 -0.00083 2.04261 R11 2.62359 -0.02541 0.00000 -0.00590 -0.00556 2.61803 R12 2.04546 -0.00582 0.00000 -0.00412 -0.00409 2.04137 R13 2.04334 -0.00640 0.00000 -0.00397 -0.00393 2.03941 R14 2.04546 -0.00582 0.00000 -0.00412 -0.00409 2.04137 R15 2.04334 -0.00640 0.00000 -0.00397 -0.00393 2.03941 R16 4.65379 0.02221 0.00000 -0.08880 -0.09409 4.55970 A1 1.99898 0.00444 0.00000 0.00766 0.00713 2.00611 A2 1.83873 -0.02031 0.00000 -0.04012 -0.04047 1.79826 A3 2.07943 -0.00161 0.00000 -0.00213 -0.00177 2.07765 A4 1.76842 0.00201 0.00000 -0.01673 -0.01752 1.75090 A5 2.11088 -0.00173 0.00000 0.00182 0.00178 2.11265 A6 1.51806 0.01500 0.00000 0.03966 0.04081 1.55888 A7 1.76842 0.00201 0.00000 -0.01673 -0.01752 1.75090 A8 1.83873 -0.02031 0.00000 -0.04012 -0.04047 1.79826 A9 1.51806 0.01500 0.00000 0.03966 0.04081 1.55888 A10 1.99898 0.00444 0.00000 0.00766 0.00713 2.00611 A11 2.11088 -0.00173 0.00000 0.00182 0.00178 2.11265 A12 2.07943 -0.00161 0.00000 -0.00213 -0.00177 2.07765 A13 2.05885 -0.00581 0.00000 0.00767 0.00701 2.06587 A14 2.15330 0.00995 0.00000 -0.02475 -0.02542 2.12788 A15 2.05885 -0.00581 0.00000 0.00776 0.00701 2.06587 A16 2.05885 -0.00581 0.00000 0.00767 0.00701 2.06587 A17 2.15330 0.00995 0.00000 -0.02475 -0.02542 2.12788 A18 2.05885 -0.00581 0.00000 0.00776 0.00701 2.06587 A19 2.07943 -0.00161 0.00000 -0.00196 -0.00177 2.07765 A20 2.11088 -0.00173 0.00000 0.00207 0.00178 2.11265 A21 1.99898 0.00444 0.00000 0.00789 0.00713 2.00611 A22 2.07943 -0.00161 0.00000 -0.00196 -0.00177 2.07765 A23 2.11088 -0.00173 0.00000 0.00207 0.00178 2.11265 A24 1.99898 0.00444 0.00000 0.00789 0.00713 2.00611 A25 1.51806 0.01500 0.00000 0.03864 0.04081 1.55888 A26 1.83873 -0.02031 0.00000 -0.04014 -0.04047 1.79826 A27 1.76842 0.00201 0.00000 -0.01709 -0.01752 1.75090 A28 1.51806 0.01500 0.00000 0.03864 0.04081 1.55888 A29 1.83873 -0.02031 0.00000 -0.04014 -0.04047 1.79826 A30 1.76842 0.00201 0.00000 -0.01709 -0.01752 1.75090 D1 2.08760 -0.00207 0.00000 -0.01421 -0.01375 2.07385 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.08428 -0.00069 0.00000 -0.00532 -0.00498 -2.08926 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.08760 0.00207 0.00000 0.01421 0.01375 -2.07385 D6 2.11131 0.00137 0.00000 0.00888 0.00877 2.12008 D7 -2.11131 -0.00137 0.00000 -0.00888 -0.00877 -2.12008 D8 2.08428 0.00069 0.00000 0.00532 0.00498 2.08926 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.13276 -0.00050 0.00000 -0.01195 -0.01169 3.13874 D11 0.17952 0.01184 0.00000 0.05193 0.05306 0.23259 D12 -0.46773 0.00330 0.00000 0.00759 0.00750 -0.46023 D13 2.84456 0.01563 0.00000 0.07146 0.07225 2.91680 D14 1.30197 0.01455 0.00000 0.01200 0.01191 1.31388 D15 -1.66893 0.02688 0.00000 0.07588 0.07666 -1.59227 D16 -1.30197 -0.01455 0.00000 -0.01200 -0.01191 -1.31388 D17 1.66893 -0.02688 0.00000 -0.07588 -0.07666 1.59227 D18 0.46773 -0.00330 0.00000 -0.00759 -0.00750 0.46023 D19 -2.84456 -0.01563 0.00000 -0.07146 -0.07225 -2.91680 D20 3.13276 0.00050 0.00000 0.01195 0.01169 -3.13874 D21 -0.17952 -0.01184 0.00000 -0.05193 -0.05306 -0.23259 D22 0.17952 0.01184 0.00000 0.05190 0.05306 0.23259 D23 2.84456 0.01563 0.00000 0.07302 0.07225 2.91680 D24 -3.13276 -0.00050 0.00000 -0.01199 -0.01169 3.13874 D25 -0.46773 0.00330 0.00000 0.00914 0.00750 -0.46023 D26 -0.17952 -0.01184 0.00000 -0.05190 -0.05306 -0.23259 D27 -2.84456 -0.01563 0.00000 -0.07302 -0.07225 -2.91680 D28 3.13276 0.00050 0.00000 0.01199 0.01169 -3.13874 D29 0.46773 -0.00330 0.00000 -0.00914 -0.00750 0.46023 D30 -1.66893 0.02688 0.00000 0.07643 0.07666 -1.59227 D31 1.30197 0.01455 0.00000 0.01254 0.01191 1.31388 D32 1.66893 -0.02688 0.00000 -0.07643 -0.07666 1.59227 D33 -1.30197 -0.01455 0.00000 -0.01254 -0.01191 -1.31388 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.08428 0.00069 0.00000 0.00521 0.00498 2.08926 D36 -2.11131 -0.00137 0.00000 -0.00891 -0.00877 -2.12008 D37 -2.08428 -0.00069 0.00000 -0.00521 -0.00498 -2.08926 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.08760 -0.00207 0.00000 -0.01412 -0.01375 2.07385 D40 2.11131 0.00137 0.00000 0.00891 0.00877 2.12008 D41 -2.08760 0.00207 0.00000 0.01412 0.01375 -2.07385 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.026881 0.000450 NO RMS Force 0.011897 0.000300 NO Maximum Displacement 0.125937 0.001800 NO RMS Displacement 0.042822 0.001200 NO Predicted change in Energy=-1.671356D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224809 -0.357567 0.111435 2 1 0 0.084205 -0.227936 1.174616 3 1 0 1.221344 -0.146337 -0.244929 4 6 0 -0.975717 1.512677 -0.828223 5 1 0 -0.171552 2.023591 -1.335156 6 1 0 -1.358730 2.019943 0.045225 7 6 0 -1.796628 0.624757 -1.504271 8 1 0 -1.401370 0.121211 -2.375228 9 6 0 -0.612535 -1.219886 -0.577475 10 1 0 -0.463843 -1.339318 -1.641422 11 6 0 -2.981560 0.160526 -0.956765 12 1 0 -3.385021 0.654007 -0.084627 13 1 0 -3.707828 -0.360236 -1.561774 14 6 0 -1.781033 -1.709718 -0.017107 15 1 0 -1.942087 -1.593872 1.044764 16 1 0 -2.314932 -2.530164 -0.471547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080244 0.000000 3 H 1.079210 1.820674 0.000000 4 C 2.412889 2.857365 2.814185 0.000000 5 H 2.814185 3.381381 2.799525 1.079210 0.000000 6 H 2.857365 2.900094 3.381381 1.080244 1.820674 7 C 2.767973 3.382463 3.359864 1.385401 2.150861 8 H 3.009515 3.863966 3.389452 2.123813 2.492639 9 C 1.385401 2.130548 2.150861 2.767973 3.359864 10 H 2.123813 3.076621 2.492639 3.009515 3.389452 11 C 3.419104 3.754011 4.273789 2.422445 3.392688 12 H 3.754011 3.794607 4.678124 2.663643 3.710251 13 H 4.273789 4.678124 5.106523 3.392688 4.270741 14 C 2.422445 2.663643 3.392688 3.419104 4.273789 15 H 2.663643 2.447141 3.710251 3.754011 4.678124 16 H 3.392688 3.710251 4.270741 4.273789 5.106523 6 7 8 9 10 6 H 0.000000 7 C 2.130548 0.000000 8 H 3.076621 1.080905 0.000000 9 C 3.382463 2.379860 2.377545 0.000000 10 H 3.863966 2.377545 1.884297 1.080905 0.000000 11 C 2.663643 1.385401 2.123813 2.767973 3.009515 12 H 2.447141 2.130548 3.076621 3.382463 3.863966 13 H 3.710251 2.150861 2.492639 3.359864 3.389452 14 C 3.754011 2.767973 3.009515 1.385401 2.123813 15 H 3.794607 3.382463 3.863966 2.130548 3.076621 16 H 4.678124 3.359864 3.389452 2.150861 2.492639 11 12 13 14 15 11 C 0.000000 12 H 1.080244 0.000000 13 H 1.079210 1.820674 0.000000 14 C 2.412889 2.857365 2.814185 0.000000 15 H 2.857365 2.900094 3.381381 1.080244 0.000000 16 H 2.814185 3.381381 2.799525 1.079210 1.820674 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.211222 1.206445 -0.204310 2 1 0 1.223571 1.450047 -1.256656 3 1 0 2.135371 1.399763 0.318446 4 6 0 1.211222 -1.206445 -0.204310 5 1 0 2.135371 -1.399763 0.318446 6 1 0 1.223571 -1.450047 -1.256656 7 6 0 0.000000 -1.189930 0.468003 8 1 0 0.000000 -0.942148 1.520124 9 6 0 0.000000 1.189930 0.468003 10 1 0 0.000000 0.942148 1.520124 11 6 0 -1.211222 -1.206445 -0.204310 12 1 0 -1.223571 -1.450047 -1.256656 13 1 0 -2.135371 -1.399763 0.318446 14 6 0 -1.211222 1.206445 -0.204310 15 1 0 -1.223571 1.450047 -1.256656 16 1 0 -2.135371 1.399763 0.318446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4517739 3.5919443 2.3305764 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4062832988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: 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) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.554985080 A.U. after 10 cycles Convg = 0.7672D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007465855 -0.005402120 -0.010489977 2 1 -0.001548847 0.002039143 -0.004931617 3 1 -0.007613996 0.005119063 -0.003489511 4 6 -0.003871032 -0.011002324 -0.007676293 5 1 0.001456362 -0.009011219 0.003609900 6 1 0.002701908 -0.004582908 -0.001604532 7 6 -0.028761041 0.042656032 0.000098810 8 1 -0.009712637 0.014598970 -0.002007112 9 6 0.018341212 -0.030722341 0.036965957 10 1 0.007134197 -0.011645916 0.011178981 11 6 0.012281843 -0.000113567 -0.006641155 12 1 0.003374209 -0.004129706 -0.001561448 13 1 0.007471781 -0.004956186 0.003995390 14 6 0.008687020 0.005486638 -0.009454840 15 1 -0.000876546 0.002492345 -0.004888534 16 1 -0.001598577 0.009174096 -0.003104020 ------------------------------------------------------------------- Cartesian Forces: Max 0.042656032 RMS 0.012251914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022176144 RMS 0.009457549 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Eigenvalues --- 0.04324 0.01073 0.01775 0.01951 0.02366 Eigenvalues --- 0.03532 0.00636 0.04402 0.05730 0.05744 Eigenvalues --- 0.05781 0.05905 0.06418 0.07445 0.07486 Eigenvalues --- 0.07712 0.07830 0.07892 0.08046 0.08290 Eigenvalues --- 0.08575 0.09832 0.12775 0.15511 0.15549 Eigenvalues --- 0.15812 0.17545 0.32854 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34483 0.34598 0.38473 0.40416 0.40781 Eigenvalues --- 0.42639 0.612291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.48283 0.00007 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00007 0.00000 -0.00007 0.00000 R11 R12 R13 R14 R15 1 -0.00007 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.48283 0.02964 0.03342 0.03379 -0.10088 A5 A6 A7 A8 A9 1 0.00732 -0.09222 -0.10088 0.03342 -0.09222 A10 A11 A12 A13 A14 1 0.02964 0.00732 0.03379 -0.00885 0.00000 A15 A16 A17 A18 A19 1 0.00885 -0.00885 0.00000 0.00885 -0.03379 A20 A21 A22 A23 A24 1 -0.00732 -0.02964 -0.03379 -0.00732 -0.02964 A25 A26 A27 A28 A29 1 0.09222 -0.03342 0.10088 0.09222 -0.03342 A30 D1 D2 D3 D4 1 0.10088 0.00645 0.00000 -0.01492 0.00000 D5 D6 D7 D8 D9 1 -0.00645 -0.02137 0.02137 0.01492 0.00000 D10 D11 D12 D13 D14 1 0.04266 0.04151 0.22625 0.22511 0.05234 D15 D16 D17 D18 D19 1 0.05119 -0.05234 -0.05119 -0.22625 -0.22511 D20 D21 D22 D23 D24 1 -0.04266 -0.04151 -0.04151 -0.22511 -0.04266 D25 D26 D27 D28 D29 1 -0.22625 0.04151 0.22511 0.04266 0.22625 D30 D31 D32 D33 D34 1 -0.05119 -0.05234 0.05119 0.05234 0.00000 D35 D36 D37 D38 D39 1 -0.01492 -0.02137 0.01492 0.00000 -0.00645 D40 D41 D42 1 0.02137 0.00645 0.00000 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9480 Tangent TS vect // Eig F Eigenval 1 R1 -0.00302 0.00000 0.00000 0.04324 2 R2 -0.00410 0.00000 -0.03216 0.01073 3 R3 0.57683 0.48283 0.00000 0.01775 4 R4 -0.05418 0.00007 0.00000 0.01951 5 R5 -0.00410 0.00000 -0.00699 0.02366 6 R6 -0.00302 0.00000 0.00000 0.03532 7 R7 -0.05418 0.00007 0.00000 0.00636 8 R8 0.00000 0.00000 0.00000 0.04402 9 R9 0.05418 -0.00007 -0.01731 0.05730 10 R10 0.00000 0.00000 0.00000 0.05744 11 R11 0.05418 -0.00007 0.00000 0.05781 12 R12 0.00302 0.00000 0.00000 0.05905 13 R13 0.00410 0.00000 0.00000 0.06418 14 R14 0.00302 0.00000 0.00000 0.07445 15 R15 0.00410 0.00000 -0.00676 0.07486 16 R16 -0.57683 -0.48283 0.00000 0.07712 17 A1 0.02294 0.02964 0.00905 0.07830 18 A2 -0.00334 0.03342 0.00000 0.07892 19 A3 0.01683 0.03379 0.00000 0.08046 20 A4 -0.03813 -0.10088 0.00000 0.08290 21 A5 0.02782 0.00732 0.00685 0.08575 22 A6 -0.11042 -0.09222 0.00000 0.09832 23 A7 -0.03813 -0.10088 0.00000 0.12775 24 A8 -0.00334 0.03342 0.00000 0.15511 25 A9 -0.11042 -0.09222 0.00000 0.15549 26 A10 0.02294 0.02964 -0.02535 0.15812 27 A11 0.02782 0.00732 0.00000 0.17545 28 A12 0.01683 0.03379 0.00571 0.32854 29 A13 0.00959 -0.00885 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00959 0.00885 0.00000 0.34436 32 A16 0.00959 -0.00885 -0.00268 0.34437 33 A17 0.00000 0.00000 0.00000 0.34441 34 A18 -0.00959 0.00885 0.00000 0.34441 35 A19 -0.01683 -0.03379 0.00000 0.34441 36 A20 -0.02782 -0.00732 -0.01207 0.34483 37 A21 -0.02294 -0.02964 0.00000 0.34598 38 A22 -0.01683 -0.03379 0.00000 0.38473 39 A23 -0.02782 -0.00732 0.00000 0.40416 40 A24 -0.02294 -0.02964 -0.00699 0.40781 41 A25 0.11042 0.09222 0.00000 0.42639 42 A26 0.00334 -0.03342 0.07374 0.61229 43 A27 0.03813 0.10088 0.000001000.00000 44 A28 0.11042 0.09222 0.000001000.00000 45 A29 0.00334 -0.03342 0.000001000.00000 46 A30 0.03813 0.10088 0.000001000.00000 47 D1 0.00976 0.00645 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.01168 -0.01492 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.00976 -0.00645 0.000001000.00000 52 D6 0.00192 -0.02137 0.000001000.00000 53 D7 -0.00192 0.02137 0.000001000.00000 54 D8 -0.01168 0.01492 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00457 0.04266 0.000001000.00000 57 D11 -0.00333 0.04151 0.000001000.00000 58 D12 0.16925 0.22625 0.000001000.00000 59 D13 0.17049 0.22511 0.000001000.00000 60 D14 0.06005 0.05234 0.000001000.00000 61 D15 0.06129 0.05119 0.000001000.00000 62 D16 -0.06005 -0.05234 0.000001000.00000 63 D17 -0.06129 -0.05119 0.000001000.00000 64 D18 -0.16925 -0.22625 0.000001000.00000 65 D19 -0.17049 -0.22511 0.000001000.00000 66 D20 0.00457 -0.04266 0.000001000.00000 67 D21 0.00333 -0.04151 0.000001000.00000 68 D22 0.00333 -0.04151 0.000001000.00000 69 D23 -0.17049 -0.22511 0.000001000.00000 70 D24 0.00457 -0.04266 0.000001000.00000 71 D25 -0.16925 -0.22625 0.000001000.00000 72 D26 -0.00333 0.04151 0.000001000.00000 73 D27 0.17049 0.22511 0.000001000.00000 74 D28 -0.00457 0.04266 0.000001000.00000 75 D29 0.16925 0.22625 0.000001000.00000 76 D30 -0.06129 -0.05119 0.000001000.00000 77 D31 -0.06005 -0.05234 0.000001000.00000 78 D32 0.06129 0.05119 0.000001000.00000 79 D33 0.06005 0.05234 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01168 -0.01492 0.000001000.00000 82 D36 0.00192 -0.02137 0.000001000.00000 83 D37 -0.01168 0.01492 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00976 -0.00645 0.000001000.00000 86 D40 -0.00192 0.02137 0.000001000.00000 87 D41 0.00976 0.00645 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.324131899D-02 Lambda=-3.85799753D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.04488557 RMS(Int)= 0.00123098 Iteration 2 RMS(Cart)= 0.00157783 RMS(Int)= 0.00035934 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00035934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04137 -0.00441 0.00000 -0.00481 -0.00481 2.03655 R2 2.03941 -0.00488 0.00000 -0.00498 -0.00498 2.03444 R3 4.55970 0.01513 0.00000 -0.09359 -0.09359 4.46611 R4 2.61803 -0.01854 0.00000 -0.00568 -0.00568 2.61235 R5 2.03941 -0.00488 0.00000 -0.00498 -0.00498 2.03444 R6 2.04137 -0.00441 0.00000 -0.00481 -0.00481 2.03655 R7 2.61803 -0.01854 0.00000 -0.00568 -0.00568 2.61235 R8 2.04261 -0.00874 0.00000 -0.00184 -0.00184 2.04077 R9 2.61803 -0.01854 0.00000 -0.00568 -0.00568 2.61235 R10 2.04261 -0.00874 0.00000 -0.00184 -0.00184 2.04077 R11 2.61803 -0.01854 0.00000 -0.00568 -0.00568 2.61235 R12 2.04137 -0.00441 0.00000 -0.00481 -0.00481 2.03655 R13 2.03941 -0.00488 0.00000 -0.00498 -0.00498 2.03444 R14 2.04137 -0.00441 0.00000 -0.00481 -0.00481 2.03655 R15 2.03941 -0.00488 0.00000 -0.00498 -0.00498 2.03444 R16 4.55970 0.01513 0.00000 -0.09360 -0.09359 4.46611 A1 2.00611 0.00317 0.00000 0.00744 0.00680 2.01291 A2 1.79826 -0.01680 0.00000 -0.04758 -0.04785 1.75041 A3 2.07765 -0.00092 0.00000 -0.00150 -0.00099 2.07666 A4 1.75090 0.00170 0.00000 -0.01351 -0.01412 1.73678 A5 2.11265 -0.00140 0.00000 0.00150 0.00144 2.11410 A6 1.55888 0.01243 0.00000 0.04251 0.04329 1.60216 A7 1.75090 0.00170 0.00000 -0.01351 -0.01412 1.73678 A8 1.79826 -0.01680 0.00000 -0.04758 -0.04785 1.75041 A9 1.55888 0.01243 0.00000 0.04251 0.04329 1.60216 A10 2.00611 0.00317 0.00000 0.00744 0.00680 2.01291 A11 2.11265 -0.00140 0.00000 0.00150 0.00144 2.11410 A12 2.07765 -0.00092 0.00000 -0.00150 -0.00099 2.07666 A13 2.06587 -0.00539 0.00000 0.00363 0.00315 2.06902 A14 2.12788 0.00888 0.00000 -0.01838 -0.01878 2.10910 A15 2.06587 -0.00539 0.00000 0.00363 0.00315 2.06902 A16 2.06587 -0.00539 0.00000 0.00363 0.00315 2.06902 A17 2.12788 0.00888 0.00000 -0.01838 -0.01878 2.10910 A18 2.06587 -0.00539 0.00000 0.00363 0.00315 2.06902 A19 2.07765 -0.00092 0.00000 -0.00150 -0.00099 2.07666 A20 2.11265 -0.00140 0.00000 0.00150 0.00144 2.11410 A21 2.00611 0.00317 0.00000 0.00744 0.00680 2.01291 A22 2.07765 -0.00092 0.00000 -0.00150 -0.00099 2.07666 A23 2.11265 -0.00140 0.00000 0.00150 0.00144 2.11410 A24 2.00611 0.00317 0.00000 0.00744 0.00680 2.01291 A25 1.55888 0.01243 0.00000 0.04251 0.04329 1.60216 A26 1.79826 -0.01680 0.00000 -0.04758 -0.04785 1.75041 A27 1.75090 0.00170 0.00000 -0.01351 -0.01412 1.73678 A28 1.55888 0.01243 0.00000 0.04251 0.04329 1.60216 A29 1.79826 -0.01680 0.00000 -0.04758 -0.04785 1.75041 A30 1.75090 0.00170 0.00000 -0.01351 -0.01412 1.73678 D1 2.07385 -0.00159 0.00000 -0.01284 -0.01227 2.06158 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.08926 -0.00029 0.00000 -0.00386 -0.00332 -2.09258 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.07385 0.00159 0.00000 0.01284 0.01227 -2.06158 D6 2.12008 0.00130 0.00000 0.00898 0.00895 2.12902 D7 -2.12008 -0.00130 0.00000 -0.00898 -0.00895 -2.12902 D8 2.08926 0.00029 0.00000 0.00386 0.00332 2.09258 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.13874 -0.00029 0.00000 -0.00775 -0.00757 3.13117 D11 0.23259 0.00981 0.00000 0.04633 0.04629 0.27888 D12 -0.46023 0.00263 0.00000 0.01263 0.01256 -0.44767 D13 2.91680 0.01273 0.00000 0.06671 0.06642 2.98322 D14 1.31388 0.01208 0.00000 0.02297 0.02292 1.33680 D15 -1.59227 0.02218 0.00000 0.07706 0.07678 -1.51549 D16 -1.31388 -0.01208 0.00000 -0.02297 -0.02292 -1.33680 D17 1.59227 -0.02218 0.00000 -0.07706 -0.07678 1.51549 D18 0.46023 -0.00263 0.00000 -0.01263 -0.01256 0.44767 D19 -2.91680 -0.01273 0.00000 -0.06671 -0.06642 -2.98322 D20 -3.13874 0.00029 0.00000 0.00775 0.00757 -3.13117 D21 -0.23259 -0.00981 0.00000 -0.04633 -0.04629 -0.27888 D22 0.23259 0.00981 0.00000 0.04633 0.04629 0.27888 D23 2.91680 0.01273 0.00000 0.06671 0.06642 2.98322 D24 3.13874 -0.00029 0.00000 -0.00775 -0.00757 3.13117 D25 -0.46023 0.00263 0.00000 0.01263 0.01256 -0.44767 D26 -0.23259 -0.00981 0.00000 -0.04633 -0.04629 -0.27888 D27 -2.91680 -0.01273 0.00000 -0.06671 -0.06642 -2.98322 D28 -3.13874 0.00029 0.00000 0.00775 0.00757 -3.13117 D29 0.46023 -0.00263 0.00000 -0.01263 -0.01256 0.44767 D30 -1.59227 0.02218 0.00000 0.07706 0.07678 -1.51549 D31 1.31388 0.01208 0.00000 0.02297 0.02292 1.33680 D32 1.59227 -0.02218 0.00000 -0.07706 -0.07678 1.51549 D33 -1.31388 -0.01208 0.00000 -0.02297 -0.02292 -1.33680 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.08926 0.00029 0.00000 0.00386 0.00332 2.09258 D36 -2.12008 -0.00130 0.00000 -0.00898 -0.00895 -2.12902 D37 -2.08926 -0.00029 0.00000 -0.00386 -0.00332 -2.09258 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.07385 -0.00159 0.00000 -0.01284 -0.01227 2.06158 D40 2.12008 0.00130 0.00000 0.00898 0.00895 2.12902 D41 -2.07385 0.00159 0.00000 0.01284 0.01227 -2.06158 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.022176 0.000450 NO RMS Force 0.009458 0.000300 NO Maximum Displacement 0.129282 0.001800 NO RMS Displacement 0.045061 0.001200 NO Predicted change in Energy=-1.450359D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205789 -0.344231 0.098689 2 1 0 0.033109 -0.175753 1.149036 3 1 0 1.197935 -0.111127 -0.248194 4 6 0 -0.970095 1.487623 -0.821681 5 1 0 -0.154948 1.996467 -1.307103 6 1 0 -1.334365 1.954571 0.078708 7 6 0 -1.811111 0.648550 -1.528552 8 1 0 -1.435625 0.176705 -2.424442 9 6 0 -0.592086 -1.250511 -0.574415 10 1 0 -0.419264 -1.406636 -1.628931 11 6 0 -2.961063 0.145499 -0.949270 12 1 0 -3.336581 0.604864 -0.049602 13 1 0 -3.691385 -0.387468 -1.533731 14 6 0 -1.785179 -1.686356 -0.028900 15 1 0 -1.969107 -1.525459 1.020726 16 1 0 -2.338501 -2.495062 -0.474823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077698 0.000000 3 H 1.076577 1.820233 0.000000 4 C 2.363361 2.767122 2.754133 0.000000 5 H 2.754133 3.284283 2.719105 1.076577 0.000000 6 H 2.767122 2.748430 3.284283 1.077698 1.820233 7 C 2.775142 3.354117 3.357199 1.382396 2.146810 8 H 3.054800 3.879581 3.428490 2.122278 2.490002 9 C 1.382396 2.125149 2.146810 2.775142 3.357199 10 H 2.122278 3.071940 2.490002 3.054800 3.428490 11 C 3.371499 3.670308 4.225474 2.404482 3.380592 12 H 3.670308 3.660725 4.594989 2.641141 3.693325 13 H 4.225474 4.594989 5.063045 3.380592 4.270936 14 C 2.404482 2.641141 3.380592 3.371499 4.225474 15 H 2.641141 2.418066 3.693325 3.670308 4.594989 16 H 3.380592 3.693325 4.270936 4.225474 5.063045 6 7 8 9 10 6 H 0.000000 7 C 2.125149 0.000000 8 H 3.071940 1.079929 0.000000 9 C 3.354117 2.450068 2.484171 0.000000 10 H 3.879581 2.484171 2.042742 1.079929 0.000000 11 C 2.641141 1.382396 2.122278 2.775142 3.054800 12 H 2.418066 2.125149 3.071940 3.354117 3.879581 13 H 3.693325 2.146810 2.490002 3.357199 3.428490 14 C 3.670308 2.775142 3.054800 1.382396 2.122278 15 H 3.660725 3.354117 3.879581 2.125149 3.071940 16 H 4.594989 3.357199 3.428490 2.146810 2.490002 11 12 13 14 15 11 C 0.000000 12 H 1.077698 0.000000 13 H 1.076577 1.820233 0.000000 14 C 2.363361 2.767122 2.754133 0.000000 15 H 2.767122 2.748430 3.284283 1.077698 0.000000 16 H 2.754133 3.284283 2.719105 1.076577 1.820233 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.202241 1.181681 -0.205204 2 1 0 1.209033 1.374215 -1.265542 3 1 0 2.135468 1.359553 0.301222 4 6 0 1.202241 -1.181681 -0.205204 5 1 0 2.135468 -1.359553 0.301222 6 1 0 1.209033 -1.374215 -1.265542 7 6 0 0.000000 -1.225034 0.475791 8 1 0 0.000000 -1.021371 1.536342 9 6 0 0.000000 1.225034 0.475791 10 1 0 0.000000 1.021371 1.536342 11 6 0 -1.202241 -1.181681 -0.205204 12 1 0 -1.209033 -1.374215 -1.265542 13 1 0 -2.135468 -1.359553 0.301222 14 6 0 -1.202241 1.181681 -0.205204 15 1 0 -1.209033 1.374215 -1.265542 16 1 0 -2.135468 1.359553 0.301222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4850167 3.6296415 2.3630795 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2385869824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.569517948 A.U. after 10 cycles Convg = 0.7852D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005063844 -0.001508501 -0.011311715 2 1 -0.000600233 0.001388953 -0.003030480 3 1 -0.005063480 0.003707645 -0.002868585 4 6 0.000663331 -0.010430596 -0.006829029 5 1 0.001414846 -0.006384632 0.002202030 6 1 0.001942630 -0.002572453 -0.001040169 7 6 -0.022172840 0.032396593 0.005213255 8 1 -0.007749407 0.011660339 -0.001730608 9 6 0.011772445 -0.020485160 0.031782383 10 1 0.005751690 -0.009372381 0.008836762 11 6 0.009995534 -0.004139698 -0.006230987 12 1 0.001748098 -0.002703588 -0.001052635 13 1 0.005182981 -0.003844508 0.002443506 14 6 0.004268359 0.004782397 -0.010713672 15 1 -0.000794765 0.001257818 -0.003042946 16 1 -0.001295345 0.006247770 -0.002627109 ------------------------------------------------------------------- Cartesian Forces: Max 0.032396593 RMS 0.009568361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017432822 RMS 0.007116809 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 Eigenvalues --- 0.04278 0.01420 0.01731 0.01976 0.02612 Eigenvalues --- 0.03682 0.00624 0.04589 0.05741 0.05808 Eigenvalues --- 0.05866 0.06087 0.06639 0.07374 0.07524 Eigenvalues --- 0.07683 0.07688 0.07802 0.07905 0.08471 Eigenvalues --- 0.08857 0.09524 0.13259 0.15271 0.15310 Eigenvalues --- 0.15809 0.17698 0.32798 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34490 0.34598 0.38479 0.40357 0.40846 Eigenvalues --- 0.42632 0.602411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.47146 -0.00016 0.00000 R6 R7 R8 R9 R10 1 0.00000 -0.00016 0.00000 0.00016 0.00000 R11 R12 R13 R14 R15 1 0.00016 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.47146 0.03180 0.03626 0.03709 -0.10149 A5 A6 A7 A8 A9 1 -0.00259 -0.09028 -0.10149 0.03626 -0.09028 A10 A11 A12 A13 A14 1 0.03180 -0.00259 0.03709 -0.01116 0.00000 A15 A16 A17 A18 A19 1 0.01116 -0.01116 0.00000 0.01116 -0.03709 A20 A21 A22 A23 A24 1 0.00259 -0.03180 -0.03709 0.00259 -0.03180 A25 A26 A27 A28 A29 1 0.09028 -0.03626 0.10149 0.09028 -0.03626 A30 D1 D2 D3 D4 1 0.10149 0.01401 0.00000 -0.02262 0.00000 D5 D6 D7 D8 D9 1 -0.01401 -0.03663 0.03663 0.02262 0.00000 D10 D11 D12 D13 D14 1 0.04876 0.04695 0.22951 0.22771 0.05297 D15 D16 D17 D18 D19 1 0.05116 -0.05297 -0.05116 -0.22951 -0.22771 D20 D21 D22 D23 D24 1 -0.04876 -0.04695 -0.04695 -0.22771 -0.04876 D25 D26 D27 D28 D29 1 -0.22951 0.04695 0.22771 0.04876 0.22951 D30 D31 D32 D33 D34 1 -0.05116 -0.05297 0.05116 0.05297 0.00000 D35 D36 D37 D38 D39 1 -0.02262 -0.03663 0.02262 0.00000 -0.01401 D40 D41 D42 1 0.03663 0.01401 0.00000 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9371 Tangent TS vect // Eig F Eigenval 1 R1 -0.00302 0.00000 0.00000 0.04278 2 R2 -0.00410 0.00000 -0.02712 0.01420 3 R3 0.57679 0.47146 0.00000 0.01731 4 R4 -0.05419 -0.00016 0.00000 0.01976 5 R5 -0.00410 0.00000 -0.01357 0.02612 6 R6 -0.00302 0.00000 0.00000 0.03682 7 R7 -0.05419 -0.00016 0.00000 0.00624 8 R8 0.00000 0.00000 0.00000 0.04589 9 R9 0.05419 0.00016 0.00000 0.05741 10 R10 0.00000 0.00000 0.00000 0.05808 11 R11 0.05419 0.00016 -0.01463 0.05866 12 R12 0.00302 0.00000 0.00000 0.06087 13 R13 0.00410 0.00000 0.00000 0.06639 14 R14 0.00302 0.00000 0.00803 0.07374 15 R15 0.00410 0.00000 0.00000 0.07524 16 R16 -0.57679 -0.47146 0.00000 0.07683 17 A1 0.02141 0.03180 0.00000 0.07688 18 A2 -0.00397 0.03626 0.00358 0.07802 19 A3 0.01467 0.03709 0.00000 0.07905 20 A4 -0.03784 -0.10149 0.00000 0.08471 21 A5 0.02870 -0.00259 0.00647 0.08857 22 A6 -0.10980 -0.09028 0.00000 0.09524 23 A7 -0.03784 -0.10149 0.00000 0.13259 24 A8 -0.00397 0.03626 0.00000 0.15271 25 A9 -0.10980 -0.09028 0.00000 0.15310 26 A10 0.02141 0.03180 -0.01783 0.15809 27 A11 0.02870 -0.00259 0.00000 0.17698 28 A12 0.01467 0.03709 0.00583 0.32798 29 A13 0.00967 -0.01116 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00967 0.01116 0.00000 0.34436 32 A16 0.00967 -0.01116 -0.00119 0.34437 33 A17 0.00000 0.00000 0.00000 0.34441 34 A18 -0.00967 0.01116 0.00000 0.34441 35 A19 -0.01467 -0.03709 0.00000 0.34441 36 A20 -0.02870 0.00259 -0.00761 0.34490 37 A21 -0.02141 -0.03180 0.00000 0.34598 38 A22 -0.01467 -0.03709 0.00000 0.38479 39 A23 -0.02870 0.00259 0.00000 0.40357 40 A24 -0.02141 -0.03180 -0.00195 0.40846 41 A25 0.10980 0.09028 0.00000 0.42632 42 A26 0.00397 -0.03626 0.05282 0.60241 43 A27 0.03784 0.10149 0.000001000.00000 44 A28 0.10980 0.09028 0.000001000.00000 45 A29 0.00397 -0.03626 0.000001000.00000 46 A30 0.03784 0.10149 0.000001000.00000 47 D1 0.01030 0.01401 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.01049 -0.02262 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01030 -0.01401 0.000001000.00000 52 D6 0.00019 -0.03663 0.000001000.00000 53 D7 -0.00019 0.03663 0.000001000.00000 54 D8 -0.01049 0.02262 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00476 0.04876 0.000001000.00000 57 D11 -0.00319 0.04695 0.000001000.00000 58 D12 0.16922 0.22951 0.000001000.00000 59 D13 0.17078 0.22771 0.000001000.00000 60 D14 0.06066 0.05297 0.000001000.00000 61 D15 0.06223 0.05116 0.000001000.00000 62 D16 -0.06066 -0.05297 0.000001000.00000 63 D17 -0.06223 -0.05116 0.000001000.00000 64 D18 -0.16922 -0.22951 0.000001000.00000 65 D19 -0.17078 -0.22771 0.000001000.00000 66 D20 0.00476 -0.04876 0.000001000.00000 67 D21 0.00319 -0.04695 0.000001000.00000 68 D22 0.00319 -0.04695 0.000001000.00000 69 D23 -0.17078 -0.22771 0.000001000.00000 70 D24 0.00476 -0.04876 0.000001000.00000 71 D25 -0.16922 -0.22951 0.000001000.00000 72 D26 -0.00319 0.04695 0.000001000.00000 73 D27 0.17078 0.22771 0.000001000.00000 74 D28 -0.00476 0.04876 0.000001000.00000 75 D29 0.16922 0.22951 0.000001000.00000 76 D30 -0.06223 -0.05116 0.000001000.00000 77 D31 -0.06066 -0.05297 0.000001000.00000 78 D32 0.06223 0.05116 0.000001000.00000 79 D33 0.06066 0.05297 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01049 -0.02262 0.000001000.00000 82 D36 0.00019 -0.03663 0.000001000.00000 83 D37 -0.01049 0.02262 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01030 -0.01401 0.000001000.00000 86 D40 -0.00019 0.03663 0.000001000.00000 87 D41 0.01030 0.01401 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.278037558D-02 Lambda=-2.98571951D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.04489641 RMS(Int)= 0.00105191 Iteration 2 RMS(Cart)= 0.00153739 RMS(Int)= 0.00025327 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00025327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03655 -0.00264 0.00000 -0.00279 -0.00279 2.03377 R2 2.03444 -0.00294 0.00000 -0.00292 -0.00292 2.03152 R3 4.46611 0.00902 0.00000 -0.10586 -0.10586 4.36025 R4 2.61235 -0.01194 0.00000 -0.00194 -0.00194 2.61041 R5 2.03444 -0.00294 0.00000 -0.00292 -0.00292 2.03152 R6 2.03655 -0.00264 0.00000 -0.00279 -0.00279 2.03377 R7 2.61235 -0.01194 0.00000 -0.00194 -0.00194 2.61041 R8 2.04077 -0.00635 0.00000 -0.00138 -0.00138 2.03939 R9 2.61235 -0.01194 0.00000 -0.00194 -0.00194 2.61041 R10 2.04077 -0.00635 0.00000 -0.00138 -0.00138 2.03939 R11 2.61235 -0.01194 0.00000 -0.00194 -0.00194 2.61041 R12 2.03655 -0.00264 0.00000 -0.00279 -0.00279 2.03377 R13 2.03444 -0.00294 0.00000 -0.00292 -0.00292 2.03152 R14 2.03655 -0.00264 0.00000 -0.00279 -0.00279 2.03377 R15 2.03444 -0.00294 0.00000 -0.00292 -0.00292 2.03152 R16 4.46611 0.00902 0.00000 -0.10585 -0.10586 4.36025 A1 2.01291 0.00198 0.00000 0.00442 0.00389 2.01680 A2 1.75041 -0.01299 0.00000 -0.04719 -0.04728 1.70314 A3 2.07666 -0.00031 0.00000 -0.00021 0.00037 2.07703 A4 1.73678 0.00162 0.00000 -0.00821 -0.00842 1.72836 A5 2.11410 -0.00115 0.00000 0.00026 0.00016 2.11426 A6 1.60216 0.00955 0.00000 0.04285 0.04291 1.64507 A7 1.73678 0.00162 0.00000 -0.00821 -0.00842 1.72836 A8 1.75041 -0.01299 0.00000 -0.04719 -0.04728 1.70314 A9 1.60216 0.00955 0.00000 0.04285 0.04291 1.64507 A10 2.01291 0.00198 0.00000 0.00442 0.00389 2.01680 A11 2.11410 -0.00115 0.00000 0.00026 0.00016 2.11426 A12 2.07666 -0.00031 0.00000 -0.00021 0.00037 2.07703 A13 2.06902 -0.00518 0.00000 -0.00268 -0.00295 2.06607 A14 2.10910 0.00863 0.00000 -0.00532 -0.00558 2.10353 A15 2.06902 -0.00518 0.00000 -0.00268 -0.00295 2.06607 A16 2.06902 -0.00518 0.00000 -0.00268 -0.00295 2.06607 A17 2.10910 0.00863 0.00000 -0.00532 -0.00558 2.10353 A18 2.06902 -0.00518 0.00000 -0.00268 -0.00295 2.06607 A19 2.07666 -0.00031 0.00000 -0.00021 0.00037 2.07703 A20 2.11410 -0.00115 0.00000 0.00026 0.00016 2.11426 A21 2.01291 0.00198 0.00000 0.00442 0.00389 2.01680 A22 2.07666 -0.00031 0.00000 -0.00021 0.00037 2.07703 A23 2.11410 -0.00115 0.00000 0.00026 0.00016 2.11426 A24 2.01291 0.00198 0.00000 0.00442 0.00389 2.01680 A25 1.60216 0.00955 0.00000 0.04285 0.04291 1.64507 A26 1.75041 -0.01299 0.00000 -0.04719 -0.04728 1.70314 A27 1.73678 0.00162 0.00000 -0.00821 -0.00842 1.72836 A28 1.60216 0.00955 0.00000 0.04285 0.04291 1.64507 A29 1.75041 -0.01299 0.00000 -0.04719 -0.04728 1.70314 A30 1.73678 0.00162 0.00000 -0.00821 -0.00842 1.72836 D1 2.06158 -0.00116 0.00000 -0.01130 -0.01079 2.05079 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09258 -0.00003 0.00000 -0.00289 -0.00231 -2.09489 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.06158 0.00116 0.00000 0.01130 0.01079 -2.05079 D6 2.12902 0.00113 0.00000 0.00841 0.00849 2.13751 D7 -2.12902 -0.00113 0.00000 -0.00841 -0.00849 -2.13751 D8 2.09258 0.00003 0.00000 0.00289 0.00231 2.09489 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.13117 0.00022 0.00000 0.00329 0.00333 3.13450 D11 0.27888 0.00789 0.00000 0.04550 0.04551 0.32439 D12 -0.44767 0.00207 0.00000 0.01600 0.01599 -0.43169 D13 2.98322 0.00974 0.00000 0.05821 0.05816 3.04139 D14 1.33680 0.00977 0.00000 0.03313 0.03314 1.36994 D15 -1.51549 0.01743 0.00000 0.07534 0.07532 -1.44017 D16 -1.33680 -0.00977 0.00000 -0.03313 -0.03314 -1.36994 D17 1.51549 -0.01743 0.00000 -0.07534 -0.07532 1.44017 D18 0.44767 -0.00207 0.00000 -0.01600 -0.01599 0.43169 D19 -2.98322 -0.00974 0.00000 -0.05821 -0.05816 -3.04139 D20 -3.13117 -0.00022 0.00000 -0.00329 -0.00333 -3.13450 D21 -0.27888 -0.00789 0.00000 -0.04550 -0.04551 -0.32439 D22 0.27888 0.00789 0.00000 0.04550 0.04551 0.32439 D23 2.98322 0.00974 0.00000 0.05821 0.05816 3.04139 D24 3.13117 0.00022 0.00000 0.00329 0.00333 3.13450 D25 -0.44767 0.00207 0.00000 0.01600 0.01599 -0.43169 D26 -0.27888 -0.00789 0.00000 -0.04550 -0.04551 -0.32439 D27 -2.98322 -0.00974 0.00000 -0.05821 -0.05816 -3.04139 D28 -3.13117 -0.00022 0.00000 -0.00329 -0.00333 -3.13450 D29 0.44767 -0.00207 0.00000 -0.01600 -0.01599 0.43169 D30 -1.51549 0.01743 0.00000 0.07534 0.07532 -1.44017 D31 1.33680 0.00977 0.00000 0.03313 0.03314 1.36994 D32 1.51549 -0.01743 0.00000 -0.07534 -0.07532 1.44017 D33 -1.33680 -0.00977 0.00000 -0.03313 -0.03314 -1.36994 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09258 0.00003 0.00000 0.00289 0.00231 2.09489 D36 -2.12902 -0.00113 0.00000 -0.00841 -0.00849 -2.13751 D37 -2.09258 -0.00003 0.00000 -0.00289 -0.00231 -2.09489 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.06158 -0.00116 0.00000 -0.01130 -0.01079 2.05079 D40 2.12902 0.00113 0.00000 0.00841 0.00849 2.13751 D41 -2.06158 0.00116 0.00000 0.01130 0.01079 -2.05079 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.017433 0.000450 NO RMS Force 0.007117 0.000300 NO Maximum Displacement 0.127312 0.001800 NO RMS Displacement 0.044897 0.001200 NO Predicted change in Energy=-1.138693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190359 -0.325025 0.084708 2 1 0 -0.005983 -0.113370 1.121485 3 1 0 1.179153 -0.080764 -0.259272 4 6 0 -0.957654 1.463410 -0.813847 5 1 0 -0.136719 1.969172 -1.289211 6 1 0 -1.295310 1.895211 0.112322 7 6 0 -1.826688 0.672783 -1.540396 8 1 0 -1.475397 0.239490 -2.464260 9 6 0 -0.576670 -1.274561 -0.562001 10 1 0 -0.375488 -1.474006 -1.603356 11 6 0 -2.943988 0.124409 -0.941139 12 1 0 -3.299164 0.544400 -0.016092 13 1 0 -3.674494 -0.415666 -1.515925 14 6 0 -1.795975 -1.664026 -0.042584 15 1 0 -2.009837 -1.464181 0.993070 16 1 0 -2.358622 -2.465601 -0.485986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076222 0.000000 3 H 1.075034 1.819917 0.000000 4 C 2.307344 2.671596 2.694062 0.000000 5 H 2.694062 3.188342 2.644717 1.075034 0.000000 6 H 2.671596 2.591365 3.188342 1.076222 1.819917 7 C 2.775799 3.319429 3.353236 1.381370 2.144693 8 H 3.096879 3.891176 3.465714 2.118938 2.482861 9 C 1.381370 2.123245 2.144693 2.775799 3.353236 10 H 2.118938 3.067999 2.482861 3.096879 3.465714 11 C 3.328436 3.597615 4.184177 2.398885 3.377138 12 H 3.597615 3.545671 4.528277 2.638875 3.694843 13 H 4.184177 4.528277 5.024861 3.377138 4.272552 14 C 2.398885 2.638875 3.377138 3.328436 4.184177 15 H 2.638875 2.420044 3.694843 3.597615 4.528277 16 H 3.377138 3.694843 4.272552 4.184177 5.024861 6 7 8 9 10 6 H 0.000000 7 C 2.123245 0.000000 8 H 3.067999 1.079200 0.000000 9 C 3.319429 2.512360 2.592036 0.000000 10 H 3.891176 2.592036 2.210661 1.079200 0.000000 11 C 2.638875 1.381370 2.118938 2.775799 3.096879 12 H 2.420044 2.123245 3.067999 3.319429 3.891176 13 H 3.694843 2.144693 2.482861 3.353236 3.465714 14 C 3.597615 2.775799 3.096879 1.381370 2.118938 15 H 3.545671 3.319429 3.891176 2.123245 3.067999 16 H 4.528277 3.353236 3.465714 2.144693 2.482861 11 12 13 14 15 11 C 0.000000 12 H 1.076222 0.000000 13 H 1.075034 1.819917 0.000000 14 C 2.307344 2.671596 2.694062 0.000000 15 H 2.671596 2.591365 3.188342 1.076222 0.000000 16 H 2.694062 3.188342 2.644717 1.075034 1.819917 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.199443 1.153672 -0.203339 2 1 0 1.210022 1.295682 -1.270098 3 1 0 2.136276 1.322359 0.296248 4 6 0 1.199443 -1.153672 -0.203339 5 1 0 2.136276 -1.322359 0.296248 6 1 0 1.210022 -1.295682 -1.270098 7 6 0 0.000000 -1.256180 0.474166 8 1 0 0.000000 -1.105331 1.542771 9 6 0 0.000000 1.256180 0.474166 10 1 0 0.000000 1.105331 1.542771 11 6 0 -1.199443 -1.153672 -0.203339 12 1 0 -1.210022 -1.295682 -1.270098 13 1 0 -2.136276 -1.322359 0.296248 14 6 0 -1.199443 1.153672 -0.203339 15 1 0 -1.210022 1.295682 -1.270098 16 1 0 -2.136276 1.322359 0.296248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4969346 3.6871604 2.3907065 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0144840394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: 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) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.580919242 A.U. after 10 cycles Convg = 0.6902D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004512991 0.000466386 -0.010913521 2 1 0.000238178 0.000489071 -0.001667054 3 1 -0.003270516 0.002258740 -0.002157721 4 6 0.002310381 -0.010163423 -0.005572836 5 1 0.000927079 -0.004280494 0.001127756 6 1 0.001143498 -0.000921283 -0.000958456 7 6 -0.016965791 0.024482551 0.007208435 8 1 -0.006320400 0.009522248 -0.001538751 9 6 0.007524141 -0.013669156 0.026376815 10 1 0.004749719 -0.007723367 0.007125881 11 6 0.009026718 -0.005635897 -0.005142428 12 1 0.000511307 -0.001347447 -0.000998969 13 1 0.003513469 -0.002536992 0.001293501 14 6 0.002203345 0.004993912 -0.010483112 15 1 -0.000394012 0.000062908 -0.001707567 16 1 -0.000684126 0.004002243 -0.001991975 ------------------------------------------------------------------- Cartesian Forces: Max 0.026376815 RMS 0.007633862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013616434 RMS 0.005384622 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- 0.04235 0.01676 0.01698 0.01995 0.02758 Eigenvalues --- 0.03797 0.00615 0.04795 0.05670 0.05820 Eigenvalues --- 0.06169 0.06206 0.06782 0.07176 0.07365 Eigenvalues --- 0.07721 0.07751 0.07836 0.07845 0.08678 Eigenvalues --- 0.09069 0.09204 0.13776 0.15081 0.15107 Eigenvalues --- 0.15623 0.17958 0.32736 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34491 0.34598 0.38462 0.40339 0.40827 Eigenvalues --- 0.42593 0.596261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.45626 -0.00034 0.00000 R6 R7 R8 R9 R10 1 0.00000 -0.00034 0.00000 0.00034 0.00000 R11 R12 R13 R14 R15 1 0.00034 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.45626 0.03457 0.03935 0.04141 -0.10310 A5 A6 A7 A8 A9 1 -0.01263 -0.08762 -0.10310 0.03935 -0.08762 A10 A11 A12 A13 A14 1 0.03457 -0.01263 0.04141 -0.01286 0.00000 A15 A16 A17 A18 A19 1 0.01286 -0.01286 0.00000 0.01286 -0.04141 A20 A21 A22 A23 A24 1 0.01263 -0.03457 -0.04141 0.01263 -0.03457 A25 A26 A27 A28 A29 1 0.08762 -0.03935 0.10310 0.08762 -0.03935 A30 D1 D2 D3 D4 1 0.10310 0.02169 0.00000 -0.03149 0.00000 D5 D6 D7 D8 D9 1 -0.02169 -0.05317 0.05317 0.03149 0.00000 D10 D11 D12 D13 D14 1 0.05446 0.05207 0.23324 0.23085 0.05202 D15 D16 D17 D18 D19 1 0.04963 -0.05202 -0.04963 -0.23324 -0.23085 D20 D21 D22 D23 D24 1 -0.05446 -0.05207 -0.05207 -0.23085 -0.05446 D25 D26 D27 D28 D29 1 -0.23324 0.05207 0.23085 0.05446 0.23324 D30 D31 D32 D33 D34 1 -0.04963 -0.05202 0.04963 0.05202 0.00000 D35 D36 D37 D38 D39 1 -0.03149 -0.05317 0.03149 0.00000 -0.02169 D40 D41 D42 1 0.05317 0.02169 0.00000 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9216 Tangent TS vect // Eig F Eigenval 1 R1 -0.00302 0.00000 0.00000 0.04235 2 R2 -0.00410 0.00000 0.00000 0.01676 3 R3 0.57748 0.45626 -0.02149 0.01698 4 R4 -0.05416 -0.00034 0.00000 0.01995 5 R5 -0.00410 0.00000 -0.01433 0.02758 6 R6 -0.00302 0.00000 0.00000 0.03797 7 R7 -0.05416 -0.00034 0.00000 0.00615 8 R8 0.00000 0.00000 0.00000 0.04795 9 R9 0.05416 0.00034 0.00000 0.05670 10 R10 0.00000 0.00000 0.00000 0.05820 11 R11 0.05416 0.00034 -0.01230 0.06169 12 R12 0.00302 0.00000 0.00000 0.06206 13 R13 0.00410 0.00000 0.00000 0.06782 14 R14 0.00302 0.00000 0.00775 0.07176 15 R15 0.00410 0.00000 0.00000 0.07365 16 R16 -0.57748 -0.45626 0.00000 0.07721 17 A1 0.02007 0.03457 0.00000 0.07751 18 A2 -0.00378 0.03935 0.00000 0.07836 19 A3 0.01276 0.04141 0.00043 0.07845 20 A4 -0.03821 -0.10310 0.00000 0.08678 21 A5 0.03018 -0.01263 0.00511 0.09069 22 A6 -0.10937 -0.08762 0.00000 0.09204 23 A7 -0.03821 -0.10310 0.00000 0.13776 24 A8 -0.00378 0.03935 0.00000 0.15081 25 A9 -0.10937 -0.08762 0.00000 0.15107 26 A10 0.02007 0.03457 -0.01241 0.15623 27 A11 0.03018 -0.01263 0.00000 0.17958 28 A12 0.01276 0.04141 0.00475 0.32736 29 A13 0.00943 -0.01286 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00943 0.01286 0.00000 0.34436 32 A16 0.00943 -0.01286 -0.00048 0.34438 33 A17 0.00000 0.00000 0.00000 0.34441 34 A18 -0.00943 0.01286 0.00000 0.34441 35 A19 -0.01276 -0.04141 0.00000 0.34441 36 A20 -0.03018 0.01263 -0.00470 0.34491 37 A21 -0.02007 -0.03457 0.00000 0.34598 38 A22 -0.01276 -0.04141 0.00000 0.38462 39 A23 -0.03018 0.01263 0.00000 0.40339 40 A24 -0.02007 -0.03457 -0.00058 0.40827 41 A25 0.10937 0.08762 0.00000 0.42593 42 A26 0.00378 -0.03935 0.03805 0.59626 43 A27 0.03821 0.10310 0.000001000.00000 44 A28 0.10937 0.08762 0.000001000.00000 45 A29 0.00378 -0.03935 0.000001000.00000 46 A30 0.03821 0.10310 0.000001000.00000 47 D1 0.01102 0.02169 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00910 -0.03149 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01102 -0.02169 0.000001000.00000 52 D6 -0.00192 -0.05317 0.000001000.00000 53 D7 0.00192 0.05317 0.000001000.00000 54 D8 -0.00910 0.03149 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00522 0.05446 0.000001000.00000 57 D11 -0.00346 0.05207 0.000001000.00000 58 D12 0.16881 0.23324 0.000001000.00000 59 D13 0.17056 0.23085 0.000001000.00000 60 D14 0.06020 0.05202 0.000001000.00000 61 D15 0.06195 0.04963 0.000001000.00000 62 D16 -0.06020 -0.05202 0.000001000.00000 63 D17 -0.06195 -0.04963 0.000001000.00000 64 D18 -0.16881 -0.23324 0.000001000.00000 65 D19 -0.17056 -0.23085 0.000001000.00000 66 D20 0.00522 -0.05446 0.000001000.00000 67 D21 0.00346 -0.05207 0.000001000.00000 68 D22 0.00346 -0.05207 0.000001000.00000 69 D23 -0.17056 -0.23085 0.000001000.00000 70 D24 0.00522 -0.05446 0.000001000.00000 71 D25 -0.16881 -0.23324 0.000001000.00000 72 D26 -0.00346 0.05207 0.000001000.00000 73 D27 0.17056 0.23085 0.000001000.00000 74 D28 -0.00522 0.05446 0.000001000.00000 75 D29 0.16881 0.23324 0.000001000.00000 76 D30 -0.06195 -0.04963 0.000001000.00000 77 D31 -0.06020 -0.05202 0.000001000.00000 78 D32 0.06195 0.04963 0.000001000.00000 79 D33 0.06020 0.05202 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00910 -0.03149 0.000001000.00000 82 D36 -0.00192 -0.05317 0.000001000.00000 83 D37 -0.00910 0.03149 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01102 -0.02169 0.000001000.00000 86 D40 0.00192 0.05317 0.000001000.00000 87 D41 0.01102 0.02169 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.235491124D-02 Lambda=-2.19968469D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.04355655 RMS(Int)= 0.00103918 Iteration 2 RMS(Cart)= 0.00157975 RMS(Int)= 0.00020601 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00020601 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03377 -0.00155 0.00000 -0.00163 -0.00163 2.03213 R2 2.03152 -0.00180 0.00000 -0.00201 -0.00201 2.02951 R3 4.36025 0.00588 0.00000 -0.10538 -0.10538 4.25486 R4 2.61041 -0.00844 0.00000 -0.00202 -0.00202 2.60839 R5 2.03152 -0.00180 0.00000 -0.00201 -0.00201 2.02951 R6 2.03377 -0.00155 0.00000 -0.00163 -0.00163 2.03213 R7 2.61041 -0.00844 0.00000 -0.00202 -0.00202 2.60839 R8 2.03939 -0.00456 0.00000 -0.00045 -0.00045 2.03895 R9 2.61041 -0.00844 0.00000 -0.00202 -0.00202 2.60839 R10 2.03939 -0.00456 0.00000 -0.00045 -0.00045 2.03895 R11 2.61041 -0.00844 0.00000 -0.00202 -0.00202 2.60839 R12 2.03377 -0.00155 0.00000 -0.00163 -0.00163 2.03213 R13 2.03152 -0.00180 0.00000 -0.00201 -0.00201 2.02951 R14 2.03377 -0.00155 0.00000 -0.00163 -0.00163 2.03213 R15 2.03152 -0.00180 0.00000 -0.00201 -0.00201 2.02951 R16 4.36025 0.00588 0.00000 -0.10538 -0.10538 4.25486 A1 2.01680 0.00117 0.00000 0.00173 0.00145 2.01825 A2 1.70314 -0.00961 0.00000 -0.04222 -0.04222 1.66092 A3 2.07703 0.00000 0.00000 -0.00016 0.00038 2.07741 A4 1.72836 0.00182 0.00000 -0.00145 -0.00152 1.72684 A5 2.11426 -0.00107 0.00000 -0.00226 -0.00250 2.11176 A6 1.64507 0.00710 0.00000 0.04319 0.04307 1.68815 A7 1.72836 0.00182 0.00000 -0.00145 -0.00152 1.72684 A8 1.70314 -0.00961 0.00000 -0.04222 -0.04222 1.66092 A9 1.64507 0.00710 0.00000 0.04319 0.04307 1.68815 A10 2.01680 0.00117 0.00000 0.00173 0.00145 2.01825 A11 2.11426 -0.00107 0.00000 -0.00226 -0.00250 2.11176 A12 2.07703 0.00000 0.00000 -0.00016 0.00038 2.07741 A13 2.06607 -0.00402 0.00000 -0.00252 -0.00271 2.06336 A14 2.10353 0.00658 0.00000 -0.00537 -0.00559 2.09794 A15 2.06607 -0.00402 0.00000 -0.00252 -0.00271 2.06336 A16 2.06607 -0.00402 0.00000 -0.00252 -0.00271 2.06336 A17 2.10353 0.00658 0.00000 -0.00537 -0.00559 2.09794 A18 2.06607 -0.00402 0.00000 -0.00252 -0.00271 2.06336 A19 2.07703 0.00000 0.00000 -0.00016 0.00038 2.07741 A20 2.11426 -0.00107 0.00000 -0.00226 -0.00250 2.11176 A21 2.01680 0.00117 0.00000 0.00173 0.00145 2.01825 A22 2.07703 0.00000 0.00000 -0.00016 0.00038 2.07741 A23 2.11426 -0.00107 0.00000 -0.00226 -0.00250 2.11176 A24 2.01680 0.00117 0.00000 0.00173 0.00145 2.01825 A25 1.64507 0.00710 0.00000 0.04319 0.04307 1.68815 A26 1.70314 -0.00961 0.00000 -0.04222 -0.04222 1.66092 A27 1.72836 0.00182 0.00000 -0.00145 -0.00152 1.72684 A28 1.64507 0.00710 0.00000 0.04319 0.04307 1.68815 A29 1.70314 -0.00961 0.00000 -0.04222 -0.04222 1.66092 A30 1.72836 0.00182 0.00000 -0.00145 -0.00152 1.72684 D1 2.05079 -0.00075 0.00000 -0.00903 -0.00875 2.04204 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09489 0.00017 0.00000 -0.00145 -0.00092 -2.09581 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.05079 0.00075 0.00000 0.00903 0.00875 -2.04204 D6 2.13751 0.00092 0.00000 0.00758 0.00783 2.14534 D7 -2.13751 -0.00092 0.00000 -0.00758 -0.00783 -2.14534 D8 2.09489 -0.00017 0.00000 0.00145 0.00092 2.09581 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.13450 0.00088 0.00000 0.01636 0.01637 -3.13231 D11 0.32439 0.00660 0.00000 0.05197 0.05199 0.37637 D12 -0.43169 0.00143 0.00000 0.01491 0.01492 -0.41677 D13 3.04139 0.00715 0.00000 0.05052 0.05054 3.09192 D14 1.36994 0.00790 0.00000 0.04025 0.04025 1.41020 D15 -1.44017 0.01362 0.00000 0.07586 0.07587 -1.36430 D16 -1.36994 -0.00790 0.00000 -0.04025 -0.04025 -1.41020 D17 1.44017 -0.01362 0.00000 -0.07586 -0.07587 1.36430 D18 0.43169 -0.00143 0.00000 -0.01491 -0.01492 0.41677 D19 -3.04139 -0.00715 0.00000 -0.05052 -0.05054 -3.09192 D20 -3.13450 -0.00088 0.00000 -0.01636 -0.01637 3.13231 D21 -0.32439 -0.00660 0.00000 -0.05197 -0.05199 -0.37637 D22 0.32439 0.00660 0.00000 0.05197 0.05199 0.37637 D23 3.04139 0.00715 0.00000 0.05052 0.05054 3.09192 D24 3.13450 0.00088 0.00000 0.01636 0.01637 -3.13231 D25 -0.43169 0.00143 0.00000 0.01491 0.01492 -0.41677 D26 -0.32439 -0.00660 0.00000 -0.05197 -0.05199 -0.37637 D27 -3.04139 -0.00715 0.00000 -0.05052 -0.05054 -3.09192 D28 -3.13450 -0.00088 0.00000 -0.01636 -0.01637 3.13231 D29 0.43169 -0.00143 0.00000 -0.01491 -0.01492 0.41677 D30 -1.44017 0.01362 0.00000 0.07586 0.07587 -1.36430 D31 1.36994 0.00790 0.00000 0.04025 0.04025 1.41020 D32 1.44017 -0.01362 0.00000 -0.07586 -0.07587 1.36430 D33 -1.36994 -0.00790 0.00000 -0.04025 -0.04025 -1.41020 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09489 -0.00017 0.00000 0.00145 0.00092 2.09581 D36 -2.13751 -0.00092 0.00000 -0.00758 -0.00783 -2.14534 D37 -2.09489 0.00017 0.00000 -0.00145 -0.00092 -2.09581 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.05079 -0.00075 0.00000 -0.00903 -0.00875 2.04204 D40 2.13751 0.00092 0.00000 0.00758 0.00783 2.14534 D41 -2.05079 0.00075 0.00000 0.00903 0.00875 -2.04204 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013616 0.000450 NO RMS Force 0.005385 0.000300 NO Maximum Displacement 0.133607 0.001800 NO RMS Displacement 0.043508 0.001200 NO Predicted change in Energy=-8.773344D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174973 -0.305968 0.070696 2 1 0 -0.040074 -0.054766 1.093949 3 1 0 1.162765 -0.058767 -0.270730 4 6 0 -0.945293 1.439242 -0.806142 5 1 0 -0.123587 1.945180 -1.277563 6 1 0 -1.256650 1.840480 0.141730 7 6 0 -1.843629 0.698593 -1.547536 8 1 0 -1.520316 0.309577 -2.500582 9 6 0 -0.562549 -1.297140 -0.544829 10 1 0 -0.330033 -1.544708 -1.568943 11 6 0 -2.926914 0.103419 -0.933131 12 1 0 -3.265509 0.486295 0.012995 13 1 0 -3.658217 -0.437536 -1.504076 14 6 0 -1.806648 -1.641791 -0.056294 15 1 0 -2.048933 -1.408950 0.965214 16 1 0 -2.371864 -2.441484 -0.497242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075358 0.000000 3 H 1.073971 1.819117 0.000000 4 C 2.251577 2.581051 2.640948 0.000000 5 H 2.640948 3.103358 2.585386 1.073971 0.000000 6 H 2.581051 2.445145 3.103358 1.075358 1.819117 7 C 2.775350 3.286000 3.352944 1.380302 2.141357 8 H 3.140759 3.904423 3.508111 2.116110 2.474232 9 C 1.380302 2.121808 2.141357 2.775350 3.352944 10 H 2.116110 3.065126 2.474232 3.140759 3.508111 11 C 3.285874 3.530995 4.146150 2.393193 3.371849 12 H 3.530995 3.444508 4.470705 2.638653 3.696696 13 H 4.146150 4.470705 4.990639 3.371849 4.268753 14 C 2.393193 2.638653 3.371849 3.285874 4.146150 15 H 2.638653 2.426088 3.696696 3.530995 4.470705 16 H 3.371849 3.696696 4.268753 4.146150 4.990639 6 7 8 9 10 6 H 0.000000 7 C 2.121808 0.000000 8 H 3.065126 1.078963 0.000000 9 C 3.286000 2.574789 2.706257 0.000000 10 H 3.904423 2.706257 2.392300 1.078963 0.000000 11 C 2.638653 1.380302 2.116110 2.775350 3.140759 12 H 2.426088 2.121808 3.065126 3.286000 3.904423 13 H 3.696696 2.141357 2.474232 3.352944 3.508111 14 C 3.530995 2.775350 3.140759 1.380302 2.116110 15 H 3.444508 3.286000 3.904423 2.121808 3.065126 16 H 4.470705 3.352944 3.508111 2.141357 2.474232 11 12 13 14 15 11 C 0.000000 12 H 1.075358 0.000000 13 H 1.073971 1.819117 0.000000 14 C 2.251577 2.581051 2.640948 0.000000 15 H 2.581051 2.445145 3.103358 1.075358 0.000000 16 H 2.640948 3.103358 2.585386 1.073971 1.819117 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.196596 1.125788 -0.200308 2 1 0 1.213044 1.222572 -1.271175 3 1 0 2.134377 1.292693 0.295802 4 6 0 1.196596 -1.125788 -0.200308 5 1 0 2.134377 -1.292693 0.295802 6 1 0 1.213044 -1.222572 -1.271175 7 6 0 0.000000 -1.287394 0.468477 8 1 0 0.000000 -1.196150 1.543576 9 6 0 0.000000 1.287394 0.468477 10 1 0 0.000000 1.196150 1.543576 11 6 0 -1.196596 -1.125788 -0.200308 12 1 0 -1.213044 -1.222572 -1.271175 13 1 0 -2.134377 -1.292693 0.295802 14 6 0 -1.196596 1.125788 -0.200308 15 1 0 -1.213044 1.222572 -1.271175 16 1 0 -2.134377 1.292693 0.295802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5171554 3.7404164 2.4148041 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8010547247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: 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) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.589695034 A.U. after 10 cycles Convg = 0.6540D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002997359 0.001851840 -0.009640034 2 1 0.000992662 -0.000440239 -0.000680114 3 1 -0.001758230 0.001226643 -0.001363721 4 6 0.003650714 -0.008504879 -0.004436557 5 1 0.000586869 -0.002426675 0.000471798 6 1 0.000425189 0.000443799 -0.001124277 7 6 -0.012013343 0.017096214 0.007625541 8 1 -0.005315004 0.007981289 -0.001017969 9 6 0.004165851 -0.008108586 0.020289069 10 1 0.003866975 -0.006322881 0.006168807 11 6 0.006896170 -0.006317096 -0.004228576 12 1 -0.000469288 -0.000159174 -0.001181599 13 1 0.001983805 -0.001484991 0.000561319 14 6 0.000248097 0.004039622 -0.009432053 15 1 0.000098184 -0.001043212 -0.000737435 16 1 -0.000361294 0.002168327 -0.001274200 ------------------------------------------------------------------- Cartesian Forces: Max 0.020289069 RMS 0.005826015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010083446 RMS 0.003900924 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- 0.04186 0.01611 0.01714 0.02012 0.02861 Eigenvalues --- 0.03910 0.00607 0.04998 0.05589 0.05841 Eigenvalues --- 0.06284 0.06452 0.06813 0.07010 0.07115 Eigenvalues --- 0.07807 0.07873 0.07892 0.07920 0.08905 Eigenvalues --- 0.08921 0.09267 0.14336 0.14910 0.14919 Eigenvalues --- 0.15586 0.18237 0.32660 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34492 0.34598 0.38457 0.40336 0.40832 Eigenvalues --- 0.42523 0.591891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.43475 -0.00044 0.00000 R6 R7 R8 R9 R10 1 0.00000 -0.00044 0.00000 0.00044 0.00000 R11 R12 R13 R14 R15 1 0.00044 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.43475 0.03787 0.04426 0.04699 -0.10488 A5 A6 A7 A8 A9 1 -0.02314 -0.08389 -0.10488 0.04426 -0.08389 A10 A11 A12 A13 A14 1 0.03787 -0.02314 0.04699 -0.01435 0.00000 A15 A16 A17 A18 A19 1 0.01435 -0.01435 0.00000 0.01435 -0.04699 A20 A21 A22 A23 A24 1 0.02314 -0.03787 -0.04699 0.02314 -0.03787 A25 A26 A27 A28 A29 1 0.08389 -0.04426 0.10488 0.08389 -0.04426 A30 D1 D2 D3 D4 1 0.10488 0.02975 0.00000 -0.04187 0.00000 D5 D6 D7 D8 D9 1 -0.02975 -0.07162 0.07162 0.04187 0.00000 D10 D11 D12 D13 D14 1 0.06285 0.05989 0.23713 0.23417 0.05017 D15 D16 D17 D18 D19 1 0.04721 -0.05017 -0.04721 -0.23713 -0.23417 D20 D21 D22 D23 D24 1 -0.06285 -0.05989 -0.05989 -0.23417 -0.06285 D25 D26 D27 D28 D29 1 -0.23713 0.05989 0.23417 0.06285 0.23713 D30 D31 D32 D33 D34 1 -0.04721 -0.05017 0.04721 0.05017 0.00000 D35 D36 D37 D38 D39 1 -0.04187 -0.07162 0.04187 0.00000 -0.02975 D40 D41 D42 1 0.07162 0.02975 0.00000 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8981 Tangent TS vect // Eig F Eigenval 1 R1 -0.00302 0.00000 0.00000 0.04186 2 R2 -0.00410 0.00000 0.00000 0.01611 3 R3 0.57829 0.43475 -0.01655 0.01714 4 R4 -0.05407 -0.00044 0.00000 0.02012 5 R5 -0.00410 0.00000 -0.01132 0.02861 6 R6 -0.00302 0.00000 0.00000 0.03910 7 R7 -0.05407 -0.00044 0.00000 0.00607 8 R8 0.00000 0.00000 0.00000 0.04998 9 R9 0.05407 0.00044 0.00000 0.05589 10 R10 0.00000 0.00000 0.00000 0.05841 11 R11 0.05407 0.00044 0.00000 0.06284 12 R12 0.00302 0.00000 -0.00737 0.06452 13 R13 0.00410 0.00000 0.00000 0.06813 14 R14 0.00302 0.00000 0.00780 0.07010 15 R15 0.00410 0.00000 0.00000 0.07115 16 R16 -0.57829 -0.43475 0.00000 0.07807 17 A1 0.01924 0.03787 0.00000 0.07873 18 A2 -0.00347 0.04426 0.00000 0.07892 19 A3 0.01160 0.04699 -0.00120 0.07920 20 A4 -0.03875 -0.10488 0.00000 0.08905 21 A5 0.03253 -0.02314 0.00000 0.08921 22 A6 -0.10918 -0.08389 0.00339 0.09267 23 A7 -0.03875 -0.10488 0.00000 0.14336 24 A8 -0.00347 0.04426 0.00000 0.14910 25 A9 -0.10918 -0.08389 0.00000 0.14919 26 A10 0.01924 0.03787 -0.00790 0.15586 27 A11 0.03253 -0.02314 0.00000 0.18237 28 A12 0.01160 0.04699 0.00409 0.32660 29 A13 0.00906 -0.01435 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00906 0.01435 0.00000 0.34436 32 A16 0.00906 -0.01435 -0.00053 0.34438 33 A17 0.00000 0.00000 0.00000 0.34441 34 A18 -0.00906 0.01435 0.00000 0.34441 35 A19 -0.01160 -0.04699 0.00000 0.34441 36 A20 -0.03253 0.02314 -0.00266 0.34492 37 A21 -0.01924 -0.03787 0.00000 0.34598 38 A22 -0.01160 -0.04699 0.00000 0.38457 39 A23 -0.03253 0.02314 0.00000 0.40336 40 A24 -0.01924 -0.03787 0.00219 0.40832 41 A25 0.10918 0.08389 0.00000 0.42523 42 A26 0.00347 -0.04426 0.02679 0.59189 43 A27 0.03875 0.10488 0.000001000.00000 44 A28 0.10918 0.08389 0.000001000.00000 45 A29 0.00347 -0.04426 0.000001000.00000 46 A30 0.03875 0.10488 0.000001000.00000 47 D1 0.01198 0.02975 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00766 -0.04187 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01198 -0.02975 0.000001000.00000 52 D6 -0.00432 -0.07162 0.000001000.00000 53 D7 0.00432 0.07162 0.000001000.00000 54 D8 -0.00766 0.04187 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00565 0.06285 0.000001000.00000 57 D11 -0.00378 0.05989 0.000001000.00000 58 D12 0.16814 0.23713 0.000001000.00000 59 D13 0.17000 0.23417 0.000001000.00000 60 D14 0.05957 0.05017 0.000001000.00000 61 D15 0.06144 0.04721 0.000001000.00000 62 D16 -0.05957 -0.05017 0.000001000.00000 63 D17 -0.06144 -0.04721 0.000001000.00000 64 D18 -0.16814 -0.23713 0.000001000.00000 65 D19 -0.17000 -0.23417 0.000001000.00000 66 D20 0.00565 -0.06285 0.000001000.00000 67 D21 0.00378 -0.05989 0.000001000.00000 68 D22 0.00378 -0.05989 0.000001000.00000 69 D23 -0.17000 -0.23417 0.000001000.00000 70 D24 0.00565 -0.06285 0.000001000.00000 71 D25 -0.16814 -0.23713 0.000001000.00000 72 D26 -0.00378 0.05989 0.000001000.00000 73 D27 0.17000 0.23417 0.000001000.00000 74 D28 -0.00565 0.06285 0.000001000.00000 75 D29 0.16814 0.23713 0.000001000.00000 76 D30 -0.06144 -0.04721 0.000001000.00000 77 D31 -0.05957 -0.05017 0.000001000.00000 78 D32 0.06144 0.04721 0.000001000.00000 79 D33 0.05957 0.05017 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00766 -0.04187 0.000001000.00000 82 D36 -0.00432 -0.07162 0.000001000.00000 83 D37 -0.00766 0.04187 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01198 -0.02975 0.000001000.00000 86 D40 0.00432 0.07162 0.000001000.00000 87 D41 0.01198 0.02975 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.185919967D-02 Lambda=-1.47129834D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.499 Iteration 1 RMS(Cart)= 0.04011136 RMS(Int)= 0.00096126 Iteration 2 RMS(Cart)= 0.00148081 RMS(Int)= 0.00019083 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00019083 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03213 -0.00095 0.00000 -0.00124 -0.00124 2.03089 R2 2.02951 -0.00090 0.00000 -0.00081 -0.00081 2.02870 R3 4.25486 0.00428 0.00000 -0.10281 -0.10281 4.15205 R4 2.60839 -0.00483 0.00000 0.00121 0.00121 2.60960 R5 2.02951 -0.00090 0.00000 -0.00081 -0.00081 2.02870 R6 2.03213 -0.00095 0.00000 -0.00124 -0.00124 2.03089 R7 2.60839 -0.00483 0.00000 0.00121 0.00121 2.60960 R8 2.03895 -0.00357 0.00000 -0.00081 -0.00081 2.03814 R9 2.60839 -0.00483 0.00000 0.00121 0.00121 2.60960 R10 2.03895 -0.00357 0.00000 -0.00081 -0.00081 2.03814 R11 2.60839 -0.00483 0.00000 0.00121 0.00121 2.60960 R12 2.03213 -0.00095 0.00000 -0.00124 -0.00124 2.03089 R13 2.02951 -0.00090 0.00000 -0.00081 -0.00081 2.02870 R14 2.03213 -0.00095 0.00000 -0.00124 -0.00124 2.03089 R15 2.02951 -0.00090 0.00000 -0.00081 -0.00081 2.02870 R16 4.25486 0.00428 0.00000 -0.10280 -0.10281 4.15205 A1 2.01825 0.00055 0.00000 -0.00195 -0.00205 2.01620 A2 1.66092 -0.00641 0.00000 -0.03162 -0.03151 1.62941 A3 2.07741 0.00003 0.00000 -0.00162 -0.00126 2.07615 A4 1.72684 0.00194 0.00000 0.00463 0.00470 1.73154 A5 2.11176 -0.00086 0.00000 -0.00300 -0.00337 2.10839 A6 1.68815 0.00484 0.00000 0.04083 0.04043 1.72858 A7 1.72684 0.00194 0.00000 0.00463 0.00470 1.73154 A8 1.66092 -0.00641 0.00000 -0.03162 -0.03151 1.62941 A9 1.68815 0.00484 0.00000 0.04083 0.04043 1.72858 A10 2.01825 0.00055 0.00000 -0.00195 -0.00205 2.01620 A11 2.11176 -0.00086 0.00000 -0.00300 -0.00337 2.10839 A12 2.07741 0.00003 0.00000 -0.00162 -0.00126 2.07615 A13 2.06336 -0.00335 0.00000 -0.00347 -0.00353 2.05983 A14 2.09794 0.00566 0.00000 -0.00142 -0.00164 2.09629 A15 2.06336 -0.00335 0.00000 -0.00347 -0.00353 2.05983 A16 2.06336 -0.00335 0.00000 -0.00347 -0.00353 2.05983 A17 2.09794 0.00566 0.00000 -0.00142 -0.00164 2.09629 A18 2.06336 -0.00335 0.00000 -0.00347 -0.00353 2.05983 A19 2.07741 0.00003 0.00000 -0.00162 -0.00126 2.07615 A20 2.11176 -0.00086 0.00000 -0.00300 -0.00337 2.10839 A21 2.01825 0.00055 0.00000 -0.00195 -0.00205 2.01620 A22 2.07741 0.00003 0.00000 -0.00162 -0.00126 2.07615 A23 2.11176 -0.00086 0.00000 -0.00300 -0.00337 2.10839 A24 2.01825 0.00055 0.00000 -0.00195 -0.00205 2.01620 A25 1.68815 0.00484 0.00000 0.04083 0.04043 1.72858 A26 1.66092 -0.00641 0.00000 -0.03162 -0.03151 1.62941 A27 1.72684 0.00194 0.00000 0.00462 0.00470 1.73154 A28 1.68815 0.00484 0.00000 0.04083 0.04043 1.72858 A29 1.66092 -0.00641 0.00000 -0.03162 -0.03151 1.62941 A30 1.72684 0.00194 0.00000 0.00462 0.00470 1.73154 D1 2.04204 -0.00051 0.00000 -0.00820 -0.00815 2.03388 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09581 0.00034 0.00000 0.00057 0.00097 -2.09484 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.04204 0.00051 0.00000 0.00820 0.00815 -2.03388 D6 2.14534 0.00085 0.00000 0.00877 0.00912 2.15446 D7 -2.14534 -0.00085 0.00000 -0.00877 -0.00912 -2.15446 D8 2.09581 -0.00034 0.00000 -0.00057 -0.00097 2.09484 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.13231 0.00156 0.00000 0.03398 0.03391 -3.09840 D11 0.37637 0.00545 0.00000 0.05989 0.05990 0.43628 D12 -0.41677 0.00096 0.00000 0.01598 0.01603 -0.40074 D13 3.09192 0.00485 0.00000 0.04189 0.04202 3.13394 D14 1.41020 0.00620 0.00000 0.04731 0.04734 1.45753 D15 -1.36430 0.01008 0.00000 0.07322 0.07333 -1.29098 D16 -1.41020 -0.00620 0.00000 -0.04731 -0.04734 -1.45753 D17 1.36430 -0.01008 0.00000 -0.07322 -0.07333 1.29098 D18 0.41677 -0.00096 0.00000 -0.01598 -0.01603 0.40074 D19 -3.09192 -0.00485 0.00000 -0.04189 -0.04202 -3.13394 D20 3.13231 -0.00156 0.00000 -0.03398 -0.03391 3.09840 D21 -0.37637 -0.00545 0.00000 -0.05989 -0.05990 -0.43628 D22 0.37637 0.00545 0.00000 0.05989 0.05990 0.43628 D23 3.09192 0.00485 0.00000 0.04189 0.04202 3.13394 D24 -3.13231 0.00156 0.00000 0.03398 0.03391 -3.09840 D25 -0.41677 0.00096 0.00000 0.01598 0.01603 -0.40074 D26 -0.37637 -0.00545 0.00000 -0.05989 -0.05990 -0.43628 D27 -3.09192 -0.00485 0.00000 -0.04189 -0.04202 -3.13394 D28 3.13231 -0.00156 0.00000 -0.03398 -0.03391 3.09840 D29 0.41677 -0.00096 0.00000 -0.01598 -0.01603 0.40074 D30 -1.36430 0.01008 0.00000 0.07322 0.07333 -1.29098 D31 1.41020 0.00620 0.00000 0.04731 0.04734 1.45753 D32 1.36430 -0.01008 0.00000 -0.07322 -0.07333 1.29098 D33 -1.41020 -0.00620 0.00000 -0.04731 -0.04734 -1.45753 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09581 -0.00034 0.00000 -0.00057 -0.00097 2.09484 D36 -2.14534 -0.00085 0.00000 -0.00877 -0.00912 -2.15446 D37 -2.09581 0.00034 0.00000 0.00057 0.00097 -2.09484 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.04204 -0.00051 0.00000 -0.00820 -0.00815 2.03388 D40 2.14534 0.00085 0.00000 0.00877 0.00912 2.15446 D41 -2.04204 0.00051 0.00000 0.00820 0.00815 -2.03388 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010083 0.000450 NO RMS Force 0.003901 0.000300 NO Maximum Displacement 0.140132 0.001800 NO RMS Displacement 0.040001 0.001200 NO Predicted change in Energy=-6.176528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162403 -0.286003 0.056642 2 1 0 -0.062511 -0.003092 1.068749 3 1 0 1.151576 -0.043130 -0.282537 4 6 0 -0.930795 1.417038 -0.799009 5 1 0 -0.112600 1.926270 -1.272013 6 1 0 -1.218356 1.797544 0.164064 7 6 0 -1.860421 0.723610 -1.548646 8 1 0 -1.568438 0.383732 -2.529701 9 6 0 -0.551302 -1.315806 -0.523992 10 1 0 -0.285849 -1.614352 -1.525814 11 6 0 -2.912398 0.081226 -0.925998 12 1 0 -3.241999 0.433394 0.034381 13 1 0 -3.645303 -0.455148 -1.498402 14 6 0 -1.819201 -1.621815 -0.070347 15 1 0 -2.086154 -1.367243 0.939066 16 1 0 -2.381127 -2.424548 -0.508926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074703 0.000000 3 H 1.073542 1.817026 0.000000 4 C 2.197173 2.501840 2.595207 0.000000 5 H 2.595207 3.033828 2.540814 1.073542 0.000000 6 H 2.501840 2.323085 3.033828 1.074703 1.817026 7 C 2.772739 3.257504 3.356046 1.380943 2.139578 8 H 3.183320 3.919986 3.553932 2.114144 2.465901 9 C 1.380943 2.121074 2.139578 2.772739 3.356046 10 H 2.114144 3.062318 2.465901 3.183320 3.553932 11 C 3.248821 3.479652 4.116478 2.393172 3.370873 12 H 3.479652 3.371881 4.430690 2.646462 3.705197 13 H 4.116478 4.430690 4.965695 3.370873 4.266426 14 C 2.393172 2.646462 3.370873 3.248821 4.116478 15 H 2.646462 2.443942 3.705197 3.479652 4.430690 16 H 3.370873 3.705197 4.266426 4.116478 4.965695 6 7 8 9 10 6 H 0.000000 7 C 2.121074 0.000000 8 H 3.062318 1.078537 0.000000 9 C 3.257504 2.631145 2.818841 0.000000 10 H 3.919986 2.818841 2.577821 1.078537 0.000000 11 C 2.646462 1.380943 2.114144 2.772739 3.183320 12 H 2.443942 2.121074 3.062318 3.257504 3.919986 13 H 3.705197 2.139578 2.465901 3.356046 3.553932 14 C 3.479652 2.772739 3.183320 1.380943 2.114144 15 H 3.371881 3.257504 3.919986 2.121074 3.062318 16 H 4.430690 3.356046 3.553932 2.139578 2.465901 11 12 13 14 15 11 C 0.000000 12 H 1.074703 0.000000 13 H 1.073542 1.817026 0.000000 14 C 2.197173 2.501840 2.595207 0.000000 15 H 2.501840 2.323085 3.033828 1.074703 0.000000 16 H 2.595207 3.033828 2.540814 1.073542 1.817026 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.196586 1.098586 -0.195849 2 1 0 1.221971 1.161543 -1.268406 3 1 0 2.133213 1.270407 0.299833 4 6 0 1.196586 -1.098586 -0.195849 5 1 0 2.133213 -1.270407 0.299833 6 1 0 1.221971 -1.161543 -1.268406 7 6 0 0.000000 -1.315573 0.458446 8 1 0 0.000000 -1.288910 1.536653 9 6 0 0.000000 1.315573 0.458446 10 1 0 0.000000 1.288910 1.536653 11 6 0 -1.196586 -1.098586 -0.195849 12 1 0 -1.221971 -1.161543 -1.268406 13 1 0 -2.133213 -1.270407 0.299833 14 6 0 -1.196586 1.098586 -0.195849 15 1 0 -1.221971 1.161543 -1.268406 16 1 0 -2.133213 1.270407 0.299833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5294195 3.7927849 2.4314155 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4383050308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.595845875 A.U. after 10 cycles Convg = 0.5882D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001998531 0.001241994 -0.007800059 2 1 0.001469598 -0.001157824 0.000143315 3 1 -0.000793404 0.000359226 -0.000763539 4 6 0.002971608 -0.006500750 -0.003909908 5 1 0.000172376 -0.001145318 -0.000007618 6 1 -0.000206582 0.001453418 -0.001168638 7 6 -0.008028769 0.011225716 0.007200588 8 1 -0.004282619 0.006403032 -0.000525967 9 6 0.001814377 -0.004108455 0.014904863 10 1 0.002980241 -0.004911435 0.005158707 11 6 0.005249457 -0.004965237 -0.003763935 12 1 -0.001164104 0.000807946 -0.001230000 13 1 0.000995369 -0.000590534 0.000045122 14 6 0.000279318 0.002777507 -0.007654086 15 1 0.000512076 -0.001803296 0.000081954 16 1 0.000029588 0.000914011 -0.000710799 ------------------------------------------------------------------- Cartesian Forces: Max 0.014904863 RMS 0.004303208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006973952 RMS 0.002767033 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- 0.04129 0.01543 0.01755 0.02023 0.02891 Eigenvalues --- 0.04004 0.00601 0.05149 0.05509 0.05925 Eigenvalues --- 0.06335 0.06526 0.06776 0.06874 0.07063 Eigenvalues --- 0.07895 0.07968 0.08023 0.08030 0.08679 Eigenvalues --- 0.09192 0.09477 0.14781 0.14790 0.14882 Eigenvalues --- 0.15569 0.18535 0.32574 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34493 0.34598 0.38452 0.40360 0.40789 Eigenvalues --- 0.42433 0.588271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.40739 -0.00046 0.00000 R6 R7 R8 R9 R10 1 0.00000 -0.00046 0.00000 0.00046 0.00000 R11 R12 R13 R14 R15 1 0.00046 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.40739 0.04117 0.05081 0.05353 -0.10638 A5 A6 A7 A8 A9 1 -0.03337 -0.07901 -0.10638 0.05081 -0.07901 A10 A11 A12 A13 A14 1 0.04117 -0.03337 0.05353 -0.01537 0.00000 A15 A16 A17 A18 A19 1 0.01537 -0.01537 0.00000 0.01537 -0.05353 A20 A21 A22 A23 A24 1 0.03337 -0.04117 -0.05353 0.03337 -0.04117 A25 A26 A27 A28 A29 1 0.07901 -0.05081 0.10638 0.07901 -0.05081 A30 D1 D2 D3 D4 1 0.10638 0.03725 0.00000 -0.05331 0.00000 D5 D6 D7 D8 D9 1 -0.03725 -0.09056 0.09056 0.05331 0.00000 D10 D11 D12 D13 D14 1 0.07362 0.07023 0.24048 0.23709 0.04714 D15 D16 D17 D18 D19 1 0.04375 -0.04714 -0.04375 -0.24048 -0.23709 D20 D21 D22 D23 D24 1 -0.07362 -0.07023 -0.07023 -0.23709 -0.07362 D25 D26 D27 D28 D29 1 -0.24048 0.07023 0.23709 0.07362 0.24048 D30 D31 D32 D33 D34 1 -0.04375 -0.04714 0.04375 0.04714 0.00000 D35 D36 D37 D38 D39 1 -0.05331 -0.09056 0.05331 0.00000 -0.03725 D40 D41 D42 1 0.09056 0.03725 0.00000 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8661 Tangent TS vect // Eig F Eigenval 1 R1 -0.00302 0.00000 0.00000 0.04129 2 R2 -0.00410 0.00000 0.00000 0.01543 3 R3 0.57935 0.40739 -0.01189 0.01755 4 R4 -0.05390 -0.00046 0.00000 0.02023 5 R5 -0.00410 0.00000 -0.00774 0.02891 6 R6 -0.00302 0.00000 0.00000 0.04004 7 R7 -0.05390 -0.00046 0.00000 0.00601 8 R8 0.00000 0.00000 0.00000 0.05149 9 R9 0.05390 0.00046 0.00000 0.05509 10 R10 0.00000 0.00000 0.00000 0.05925 11 R11 0.05390 0.00046 0.00000 0.06335 12 R12 0.00302 0.00000 0.00062 0.06526 13 R13 0.00410 0.00000 0.00000 0.06776 14 R14 0.00302 0.00000 0.00000 0.06874 15 R15 0.00410 0.00000 0.00636 0.07063 16 R16 -0.57935 -0.40739 0.00000 0.07895 17 A1 0.01910 0.04117 0.00000 0.07968 18 A2 -0.00303 0.05081 0.00000 0.08023 19 A3 0.01147 0.05353 -0.00190 0.08030 20 A4 -0.03947 -0.10638 0.00000 0.08679 21 A5 0.03563 -0.03337 0.00000 0.09192 22 A6 -0.10911 -0.07901 0.00219 0.09477 23 A7 -0.03947 -0.10638 0.00000 0.14781 24 A8 -0.00303 0.05081 0.00000 0.14790 25 A9 -0.10911 -0.07901 0.00000 0.14882 26 A10 0.01910 0.04117 -0.00513 0.15569 27 A11 0.03563 -0.03337 0.00000 0.18535 28 A12 0.01147 0.05353 0.00330 0.32574 29 A13 0.00850 -0.01537 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00850 0.01537 0.00000 0.34436 32 A16 0.00850 -0.01537 -0.00028 0.34438 33 A17 0.00000 0.00000 0.00000 0.34441 34 A18 -0.00850 0.01537 0.00000 0.34441 35 A19 -0.01147 -0.05353 0.00000 0.34441 36 A20 -0.03563 0.03337 -0.00135 0.34493 37 A21 -0.01910 -0.04117 0.00000 0.34598 38 A22 -0.01147 -0.05353 0.00000 0.38452 39 A23 -0.03563 0.03337 0.00000 0.40360 40 A24 -0.01910 -0.04117 0.00255 0.40789 41 A25 0.10911 0.07901 0.00000 0.42433 42 A26 0.00303 -0.05081 0.01943 0.58827 43 A27 0.03947 0.10638 0.000001000.00000 44 A28 0.10911 0.07901 0.000001000.00000 45 A29 0.00303 -0.05081 0.000001000.00000 46 A30 0.03947 0.10638 0.000001000.00000 47 D1 0.01313 0.03725 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00633 -0.05331 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01313 -0.03725 0.000001000.00000 52 D6 -0.00680 -0.09056 0.000001000.00000 53 D7 0.00680 0.09056 0.000001000.00000 54 D8 -0.00633 0.05331 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00601 0.07362 0.000001000.00000 57 D11 -0.00413 0.07023 0.000001000.00000 58 D12 0.16721 0.24048 0.000001000.00000 59 D13 0.16908 0.23709 0.000001000.00000 60 D14 0.05854 0.04714 0.000001000.00000 61 D15 0.06041 0.04375 0.000001000.00000 62 D16 -0.05854 -0.04714 0.000001000.00000 63 D17 -0.06041 -0.04375 0.000001000.00000 64 D18 -0.16721 -0.24048 0.000001000.00000 65 D19 -0.16908 -0.23709 0.000001000.00000 66 D20 0.00601 -0.07362 0.000001000.00000 67 D21 0.00413 -0.07023 0.000001000.00000 68 D22 0.00413 -0.07023 0.000001000.00000 69 D23 -0.16908 -0.23709 0.000001000.00000 70 D24 0.00601 -0.07362 0.000001000.00000 71 D25 -0.16721 -0.24048 0.000001000.00000 72 D26 -0.00413 0.07023 0.000001000.00000 73 D27 0.16908 0.23709 0.000001000.00000 74 D28 -0.00601 0.07362 0.000001000.00000 75 D29 0.16721 0.24048 0.000001000.00000 76 D30 -0.06041 -0.04375 0.000001000.00000 77 D31 -0.05854 -0.04714 0.000001000.00000 78 D32 0.06041 0.04375 0.000001000.00000 79 D33 0.05854 0.04714 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00633 -0.05331 0.000001000.00000 82 D36 -0.00680 -0.09056 0.000001000.00000 83 D37 -0.00633 0.05331 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01313 -0.03725 0.000001000.00000 86 D40 0.00680 0.09056 0.000001000.00000 87 D41 0.01313 0.03725 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.129045884D-02 Lambda=-8.48006566D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.03487851 RMS(Int)= 0.00087940 Iteration 2 RMS(Cart)= 0.00133485 RMS(Int)= 0.00018521 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00018521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03089 -0.00048 0.00000 -0.00068 -0.00068 2.03022 R2 2.02870 -0.00041 0.00000 -0.00021 -0.00021 2.02850 R3 4.15205 0.00431 0.00000 -0.08860 -0.08860 4.06345 R4 2.60960 -0.00322 0.00000 0.00146 0.00146 2.61106 R5 2.02870 -0.00041 0.00000 -0.00021 -0.00021 2.02850 R6 2.03089 -0.00048 0.00000 -0.00068 -0.00068 2.03022 R7 2.60960 -0.00322 0.00000 0.00146 0.00146 2.61106 R8 2.03814 -0.00270 0.00000 -0.00036 -0.00036 2.03778 R9 2.60960 -0.00322 0.00000 0.00146 0.00146 2.61106 R10 2.03814 -0.00270 0.00000 -0.00036 -0.00036 2.03778 R11 2.60960 -0.00322 0.00000 0.00146 0.00146 2.61106 R12 2.03089 -0.00048 0.00000 -0.00068 -0.00068 2.03022 R13 2.02870 -0.00041 0.00000 -0.00021 -0.00021 2.02850 R14 2.03089 -0.00048 0.00000 -0.00068 -0.00068 2.03022 R15 2.02870 -0.00041 0.00000 -0.00021 -0.00021 2.02850 R16 4.15205 0.00431 0.00000 -0.08861 -0.08860 4.06345 A1 2.01620 0.00022 0.00000 -0.00492 -0.00502 2.01118 A2 1.62941 -0.00366 0.00000 -0.01614 -0.01599 1.61342 A3 2.07615 -0.00005 0.00000 -0.00338 -0.00334 2.07282 A4 1.73154 0.00187 0.00000 0.00904 0.00919 1.74073 A5 2.10839 -0.00076 0.00000 -0.00556 -0.00604 2.10235 A6 1.72858 0.00298 0.00000 0.03760 0.03717 1.76575 A7 1.73154 0.00187 0.00000 0.00904 0.00919 1.74073 A8 1.62941 -0.00366 0.00000 -0.01614 -0.01599 1.61342 A9 1.72858 0.00298 0.00000 0.03760 0.03717 1.76575 A10 2.01620 0.00022 0.00000 -0.00492 -0.00502 2.01118 A11 2.10839 -0.00076 0.00000 -0.00556 -0.00604 2.10235 A12 2.07615 -0.00005 0.00000 -0.00338 -0.00334 2.07282 A13 2.05983 -0.00251 0.00000 -0.00191 -0.00190 2.05793 A14 2.09629 0.00436 0.00000 -0.00251 -0.00272 2.09357 A15 2.05983 -0.00251 0.00000 -0.00191 -0.00190 2.05793 A16 2.05983 -0.00251 0.00000 -0.00191 -0.00190 2.05793 A17 2.09629 0.00436 0.00000 -0.00251 -0.00272 2.09357 A18 2.05983 -0.00251 0.00000 -0.00191 -0.00190 2.05793 A19 2.07615 -0.00005 0.00000 -0.00338 -0.00334 2.07282 A20 2.10839 -0.00076 0.00000 -0.00556 -0.00604 2.10235 A21 2.01620 0.00022 0.00000 -0.00492 -0.00502 2.01118 A22 2.07615 -0.00005 0.00000 -0.00338 -0.00334 2.07282 A23 2.10839 -0.00076 0.00000 -0.00556 -0.00604 2.10235 A24 2.01620 0.00022 0.00000 -0.00492 -0.00502 2.01118 A25 1.72858 0.00298 0.00000 0.03760 0.03717 1.76575 A26 1.62941 -0.00366 0.00000 -0.01614 -0.01599 1.61342 A27 1.73154 0.00187 0.00000 0.00904 0.00919 1.74073 A28 1.72858 0.00298 0.00000 0.03760 0.03717 1.76575 A29 1.62941 -0.00366 0.00000 -0.01614 -0.01599 1.61342 A30 1.73154 0.00187 0.00000 0.00904 0.00919 1.74073 D1 2.03388 -0.00027 0.00000 -0.00711 -0.00723 2.02665 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09484 0.00037 0.00000 0.00097 0.00119 -2.09365 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.03388 0.00027 0.00000 0.00711 0.00723 -2.02665 D6 2.15446 0.00064 0.00000 0.00808 0.00843 2.16288 D7 -2.15446 -0.00064 0.00000 -0.00808 -0.00843 -2.16288 D8 2.09484 -0.00037 0.00000 -0.00097 -0.00119 2.09365 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.09840 0.00199 0.00000 0.05297 0.05285 -3.04555 D11 0.43628 0.00443 0.00000 0.07107 0.07104 0.50732 D12 -0.40074 0.00053 0.00000 0.01648 0.01658 -0.38416 D13 3.13394 0.00297 0.00000 0.03458 0.03477 -3.11448 D14 1.45753 0.00454 0.00000 0.05069 0.05071 1.50824 D15 -1.29098 0.00697 0.00000 0.06879 0.06890 -1.22208 D16 -1.45753 -0.00454 0.00000 -0.05069 -0.05071 -1.50824 D17 1.29098 -0.00697 0.00000 -0.06879 -0.06890 1.22208 D18 0.40074 -0.00053 0.00000 -0.01648 -0.01658 0.38416 D19 -3.13394 -0.00297 0.00000 -0.03458 -0.03477 3.11448 D20 3.09840 -0.00199 0.00000 -0.05297 -0.05285 3.04555 D21 -0.43628 -0.00443 0.00000 -0.07107 -0.07104 -0.50732 D22 0.43628 0.00443 0.00000 0.07107 0.07104 0.50732 D23 3.13394 0.00297 0.00000 0.03457 0.03477 -3.11448 D24 -3.09840 0.00199 0.00000 0.05297 0.05285 -3.04555 D25 -0.40074 0.00053 0.00000 0.01647 0.01658 -0.38416 D26 -0.43628 -0.00443 0.00000 -0.07107 -0.07104 -0.50732 D27 -3.13394 -0.00297 0.00000 -0.03457 -0.03477 3.11448 D28 3.09840 -0.00199 0.00000 -0.05297 -0.05285 3.04555 D29 0.40074 -0.00053 0.00000 -0.01647 -0.01658 0.38416 D30 -1.29098 0.00697 0.00000 0.06879 0.06890 -1.22208 D31 1.45753 0.00454 0.00000 0.05069 0.05071 1.50824 D32 1.29098 -0.00697 0.00000 -0.06879 -0.06890 1.22208 D33 -1.45753 -0.00454 0.00000 -0.05069 -0.05071 -1.50824 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09484 -0.00037 0.00000 -0.00097 -0.00119 2.09365 D36 -2.15446 -0.00064 0.00000 -0.00808 -0.00843 -2.16288 D37 -2.09484 0.00037 0.00000 0.00097 0.00119 -2.09365 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.03388 -0.00027 0.00000 -0.00711 -0.00723 2.02665 D40 2.15446 0.00064 0.00000 0.00808 0.00843 2.16288 D41 -2.03388 0.00027 0.00000 0.00711 0.00723 -2.02665 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006974 0.000450 NO RMS Force 0.002767 0.000300 NO Maximum Displacement 0.144106 0.001800 NO RMS Displacement 0.034774 0.001200 NO Predicted change in Energy=-3.899075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151543 -0.269164 0.043833 2 1 0 -0.073411 0.032899 1.049998 3 1 0 1.143669 -0.035762 -0.293018 4 6 0 -0.918326 1.397534 -0.793559 5 1 0 -0.106847 1.912358 -1.271803 6 1 0 -1.188833 1.770563 0.176952 7 6 0 -1.877304 0.748537 -1.547413 8 1 0 -1.618309 0.459989 -2.553639 9 6 0 -0.541077 -1.333108 -0.501542 10 1 0 -0.242935 -1.682641 -1.477128 11 6 0 -2.899478 0.062027 -0.920519 12 1 0 -3.229151 0.395170 0.046200 13 1 0 -3.634598 -0.465721 -1.497875 14 6 0 -1.829609 -1.604672 -0.083127 15 1 0 -2.113729 -1.342493 0.919246 16 1 0 -2.384082 -2.413841 -0.519090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074344 0.000000 3 H 1.073433 1.813750 0.000000 4 C 2.150286 2.444343 2.560606 0.000000 5 H 2.560606 2.987347 2.513361 1.073433 0.000000 6 H 2.444343 2.241841 2.987347 1.074344 1.813750 7 C 2.772003 3.242331 3.363764 1.381714 2.136576 8 H 3.226593 3.944023 3.603429 2.113493 2.457030 9 C 1.381714 2.119425 2.136576 2.772003 3.363764 10 H 2.113493 3.059114 2.457030 3.226593 3.603429 11 C 3.216891 3.445351 4.092720 2.392627 3.368370 12 H 3.445351 3.331298 4.407077 2.655154 3.713190 13 H 4.092720 4.407077 4.946552 3.368370 4.260445 14 C 2.392627 2.655154 3.368370 3.216891 4.092720 15 H 2.655154 2.464082 3.713190 3.445351 4.407077 16 H 3.368370 3.713190 4.260445 4.092720 4.946552 6 7 8 9 10 6 H 0.000000 7 C 2.119425 0.000000 8 H 3.059114 1.078346 0.000000 9 C 3.242331 2.685628 2.930312 0.000000 10 H 3.944023 2.930312 2.764307 1.078346 0.000000 11 C 2.655154 1.381714 2.113493 2.772003 3.226593 12 H 2.464082 2.119425 3.059114 3.242331 3.944023 13 H 3.713190 2.136576 2.457030 3.363764 3.603429 14 C 3.445351 2.772003 3.226593 1.381714 2.113493 15 H 3.331298 3.242331 3.944023 2.119425 3.059114 16 H 4.407077 3.363764 3.603429 2.136576 2.457030 11 12 13 14 15 11 C 0.000000 12 H 1.074344 0.000000 13 H 1.073433 1.813750 0.000000 14 C 2.150286 2.444343 2.560606 0.000000 15 H 2.444343 2.241841 2.987347 1.074344 0.000000 16 H 2.560606 2.987347 2.513361 1.073433 1.813750 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.196313 1.075143 -0.190796 2 1 0 1.232041 1.120920 -1.263570 3 1 0 2.130223 1.256680 0.306312 4 6 0 1.196313 -1.075143 -0.190796 5 1 0 2.130223 -1.256680 0.306312 6 1 0 1.232041 -1.120920 -1.263570 7 6 0 0.000000 -1.342814 0.446635 8 1 0 0.000000 -1.382154 1.524263 9 6 0 0.000000 1.342814 0.446635 10 1 0 0.000000 1.382154 1.524263 11 6 0 -1.196313 -1.075143 -0.190796 12 1 0 -1.232041 -1.120920 -1.263570 13 1 0 -2.130223 -1.256680 0.306312 14 6 0 -1.196313 1.075143 -0.190796 15 1 0 -1.232041 1.120920 -1.263570 16 1 0 -2.130223 1.256680 0.306312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5474740 3.8266603 2.4396637 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8996675431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.599765356 A.U. after 10 cycles Convg = 0.5375D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027557 0.000019274 -0.005190712 2 1 0.001443633 -0.001218338 0.000512566 3 1 -0.000109072 -0.000062301 -0.000322098 4 6 0.002040297 -0.003116278 -0.003615331 5 1 0.000021697 -0.000266020 -0.000219744 6 1 -0.000409460 0.001668507 -0.000937857 7 6 -0.004224596 0.005699529 0.005968842 8 1 -0.003183926 0.004706388 0.000176637 9 6 -0.000049961 -0.000803936 0.009236347 10 1 0.001954061 -0.003297840 0.004198163 11 6 0.002440825 -0.002846279 -0.003589664 12 1 -0.001307887 0.001062871 -0.000995432 13 1 0.000257155 -0.000107297 -0.000204655 14 6 0.000428085 0.000289273 -0.005165044 15 1 0.000545205 -0.001823974 0.000454992 16 1 0.000126386 0.000096422 -0.000307009 ------------------------------------------------------------------- Cartesian Forces: Max 0.009236347 RMS 0.002739131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004387415 RMS 0.001868344 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- 0.04067 0.01476 0.01687 0.02031 0.02966 Eigenvalues --- 0.00595 0.04099 0.05237 0.05434 0.06089 Eigenvalues --- 0.06313 0.06390 0.06665 0.06749 0.07190 Eigenvalues --- 0.07926 0.08070 0.08134 0.08172 0.08572 Eigenvalues --- 0.09479 0.09696 0.14679 0.14702 0.15403 Eigenvalues --- 0.15621 0.18806 0.32478 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34495 0.34598 0.38468 0.40403 0.40746 Eigenvalues --- 0.42330 0.583931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.37497 -0.00040 0.00000 R6 R7 R8 R9 R10 1 0.00000 -0.00040 0.00000 0.00040 0.00000 R11 R12 R13 R14 R15 1 0.00040 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.37497 0.04356 0.05932 0.06067 -0.10681 A5 A6 A7 A8 A9 1 -0.04297 -0.07316 -0.10681 0.05932 -0.07316 A10 A11 A12 A13 A14 1 0.04356 -0.04297 0.06067 -0.01610 0.00000 A15 A16 A17 A18 A19 1 0.01610 -0.01610 0.00000 0.01610 -0.06067 A20 A21 A22 A23 A24 1 0.04297 -0.04356 -0.06067 0.04297 -0.04356 A25 A26 A27 A28 A29 1 0.07316 -0.05932 0.10681 0.07316 -0.05932 A30 D1 D2 D3 D4 1 0.10681 0.04308 0.00000 -0.06568 0.00000 D5 D6 D7 D8 D9 1 -0.04308 -0.10876 0.10876 0.06568 0.00000 D10 D11 D12 D13 D14 1 0.08772 0.08400 0.24218 0.23846 0.04345 D15 D16 D17 D18 D19 1 0.03973 -0.04345 -0.03973 -0.24218 -0.23846 D20 D21 D22 D23 D24 1 -0.08772 -0.08400 -0.08400 -0.23846 -0.08772 D25 D26 D27 D28 D29 1 -0.24218 0.08400 0.23846 0.08772 0.24218 D30 D31 D32 D33 D34 1 -0.03973 -0.04345 0.03973 0.04345 0.00000 D35 D36 D37 D38 D39 1 -0.06568 -0.10876 0.06568 0.00000 -0.04308 D40 D41 D42 1 0.10876 0.04308 0.00000 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.8249 Tangent TS vect // Eig F Eigenval 1 R1 -0.00302 0.00000 0.00000 0.04067 2 R2 -0.00411 0.00000 0.00000 0.01476 3 R3 0.58039 0.37497 0.00747 0.01687 4 R4 -0.05367 -0.00040 0.00000 0.02031 5 R5 -0.00411 0.00000 -0.00445 0.02966 6 R6 -0.00302 0.00000 0.00000 0.00595 7 R7 -0.05367 -0.00040 0.00000 0.04099 8 R8 0.00000 0.00000 0.00000 0.05237 9 R9 0.05367 0.00040 0.00000 0.05434 10 R10 0.00000 0.00000 0.00000 0.06089 11 R11 0.05367 0.00040 -0.00053 0.06313 12 R12 0.00302 0.00000 0.00000 0.06390 13 R13 0.00411 0.00000 0.00000 0.06665 14 R14 0.00302 0.00000 0.00000 0.06749 15 R15 0.00411 0.00000 0.00245 0.07190 16 R16 -0.58039 -0.37497 0.00000 0.07926 17 A1 0.01985 0.04356 0.00000 0.08070 18 A2 -0.00268 0.05932 0.00000 0.08134 19 A3 0.01271 0.06067 -0.00122 0.08172 20 A4 -0.04032 -0.10681 0.00000 0.08572 21 A5 0.03934 -0.04297 0.00000 0.09479 22 A6 -0.10923 -0.07316 0.00154 0.09696 23 A7 -0.04032 -0.10681 0.00000 0.14679 24 A8 -0.00268 0.05932 0.00000 0.14702 25 A9 -0.10923 -0.07316 0.00000 0.15403 26 A10 0.01985 0.04356 -0.00223 0.15621 27 A11 0.03934 -0.04297 0.00000 0.18806 28 A12 0.01271 0.06067 0.00310 0.32478 29 A13 0.00789 -0.01610 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00789 0.01610 0.00000 0.34436 32 A16 0.00789 -0.01610 -0.00020 0.34438 33 A17 0.00000 0.00000 0.00000 0.34441 34 A18 -0.00789 0.01610 0.00000 0.34441 35 A19 -0.01271 -0.06067 0.00000 0.34441 36 A20 -0.03934 0.04297 -0.00042 0.34495 37 A21 -0.01985 -0.04356 0.00000 0.34598 38 A22 -0.01271 -0.06067 0.00000 0.38468 39 A23 -0.03934 0.04297 0.00000 0.40403 40 A24 -0.01985 -0.04356 0.00409 0.40746 41 A25 0.10923 0.07316 0.00000 0.42330 42 A26 0.00268 -0.05932 0.01379 0.58393 43 A27 0.04032 0.10681 0.000001000.00000 44 A28 0.10923 0.07316 0.000001000.00000 45 A29 0.00268 -0.05932 0.000001000.00000 46 A30 0.04032 0.10681 0.000001000.00000 47 D1 0.01444 0.04308 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00536 -0.06568 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01444 -0.04308 0.000001000.00000 52 D6 -0.00908 -0.10876 0.000001000.00000 53 D7 0.00908 0.10876 0.000001000.00000 54 D8 -0.00536 0.06568 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00616 0.08772 0.000001000.00000 57 D11 -0.00434 0.08400 0.000001000.00000 58 D12 0.16602 0.24218 0.000001000.00000 59 D13 0.16785 0.23846 0.000001000.00000 60 D14 0.05750 0.04345 0.000001000.00000 61 D15 0.05932 0.03973 0.000001000.00000 62 D16 -0.05750 -0.04345 0.000001000.00000 63 D17 -0.05932 -0.03973 0.000001000.00000 64 D18 -0.16602 -0.24218 0.000001000.00000 65 D19 -0.16785 -0.23846 0.000001000.00000 66 D20 0.00616 -0.08772 0.000001000.00000 67 D21 0.00434 -0.08400 0.000001000.00000 68 D22 0.00434 -0.08400 0.000001000.00000 69 D23 -0.16785 -0.23846 0.000001000.00000 70 D24 0.00616 -0.08772 0.000001000.00000 71 D25 -0.16602 -0.24218 0.000001000.00000 72 D26 -0.00434 0.08400 0.000001000.00000 73 D27 0.16785 0.23846 0.000001000.00000 74 D28 -0.00616 0.08772 0.000001000.00000 75 D29 0.16602 0.24218 0.000001000.00000 76 D30 -0.05932 -0.03973 0.000001000.00000 77 D31 -0.05750 -0.04345 0.000001000.00000 78 D32 0.05932 0.03973 0.000001000.00000 79 D33 0.05750 0.04345 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00536 -0.06568 0.000001000.00000 82 D36 -0.00908 -0.10876 0.000001000.00000 83 D37 -0.00536 0.06568 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01444 -0.04308 0.000001000.00000 86 D40 0.00908 0.10876 0.000001000.00000 87 D41 0.01444 0.04308 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.067237838D-02 Lambda=-3.83103942D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.03041955 RMS(Int)= 0.00076314 Iteration 2 RMS(Cart)= 0.00106167 RMS(Int)= 0.00021290 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00021290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03022 -0.00016 0.00000 -0.00015 -0.00015 2.03006 R2 2.02850 -0.00001 0.00000 0.00071 0.00071 2.02921 R3 4.06345 0.00439 0.00000 -0.07307 -0.07307 3.99038 R4 2.61106 -0.00141 0.00000 0.00378 0.00378 2.61484 R5 2.02850 -0.00001 0.00000 0.00071 0.00071 2.02921 R6 2.03022 -0.00016 0.00000 -0.00015 -0.00015 2.03006 R7 2.61106 -0.00141 0.00000 0.00378 0.00378 2.61484 R8 2.03778 -0.00219 0.00000 -0.00099 -0.00099 2.03679 R9 2.61106 -0.00141 0.00000 0.00378 0.00378 2.61484 R10 2.03778 -0.00219 0.00000 -0.00099 -0.00099 2.03679 R11 2.61106 -0.00141 0.00000 0.00378 0.00378 2.61484 R12 2.03022 -0.00016 0.00000 -0.00015 -0.00015 2.03006 R13 2.02850 -0.00001 0.00000 0.00071 0.00071 2.02921 R14 2.03022 -0.00016 0.00000 -0.00015 -0.00015 2.03006 R15 2.02850 -0.00001 0.00000 0.00071 0.00071 2.02921 R16 4.06345 0.00439 0.00000 -0.07307 -0.07307 3.99038 A1 2.01118 -0.00001 0.00000 -0.00778 -0.00800 2.00318 A2 1.61342 -0.00160 0.00000 -0.00102 -0.00085 1.61257 A3 2.07282 -0.00009 0.00000 -0.00446 -0.00468 2.06813 A4 1.74073 0.00163 0.00000 0.01130 0.01157 1.75231 A5 2.10235 -0.00054 0.00000 -0.00710 -0.00753 2.09482 A6 1.76575 0.00127 0.00000 0.03020 0.02965 1.79541 A7 1.74073 0.00163 0.00000 0.01130 0.01157 1.75231 A8 1.61342 -0.00160 0.00000 -0.00102 -0.00085 1.61257 A9 1.76575 0.00127 0.00000 0.03020 0.02965 1.79541 A10 2.01118 -0.00001 0.00000 -0.00778 -0.00800 2.00318 A11 2.10235 -0.00054 0.00000 -0.00710 -0.00753 2.09482 A12 2.07282 -0.00009 0.00000 -0.00446 -0.00468 2.06813 A13 2.05793 -0.00222 0.00000 -0.00293 -0.00283 2.05510 A14 2.09357 0.00420 0.00000 0.00449 0.00422 2.09778 A15 2.05793 -0.00222 0.00000 -0.00293 -0.00283 2.05510 A16 2.05793 -0.00222 0.00000 -0.00293 -0.00283 2.05510 A17 2.09357 0.00420 0.00000 0.00449 0.00422 2.09778 A18 2.05793 -0.00222 0.00000 -0.00293 -0.00283 2.05510 A19 2.07282 -0.00009 0.00000 -0.00446 -0.00468 2.06813 A20 2.10235 -0.00054 0.00000 -0.00709 -0.00753 2.09482 A21 2.01118 -0.00001 0.00000 -0.00778 -0.00800 2.00318 A22 2.07282 -0.00009 0.00000 -0.00446 -0.00468 2.06813 A23 2.10235 -0.00054 0.00000 -0.00709 -0.00753 2.09482 A24 2.01118 -0.00001 0.00000 -0.00778 -0.00800 2.00318 A25 1.76575 0.00127 0.00000 0.03020 0.02965 1.79541 A26 1.61342 -0.00160 0.00000 -0.00102 -0.00085 1.61257 A27 1.74073 0.00163 0.00000 0.01130 0.01157 1.75231 A28 1.76575 0.00127 0.00000 0.03020 0.02965 1.79541 A29 1.61342 -0.00160 0.00000 -0.00102 -0.00085 1.61257 A30 1.74073 0.00163 0.00000 0.01130 0.01157 1.75231 D1 2.02665 -0.00014 0.00000 -0.00669 -0.00684 2.01981 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09365 0.00029 0.00000 -0.00007 0.00000 -2.09365 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.02665 0.00014 0.00000 0.00669 0.00684 -2.01981 D6 2.16288 0.00043 0.00000 0.00662 0.00684 2.16973 D7 -2.16288 -0.00043 0.00000 -0.00662 -0.00684 -2.16973 D8 2.09365 -0.00029 0.00000 0.00007 0.00000 2.09365 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.04555 0.00185 0.00000 0.07053 0.07034 -2.97521 D11 0.50732 0.00302 0.00000 0.07491 0.07485 0.58217 D12 -0.38416 0.00036 0.00000 0.02356 0.02372 -0.36045 D13 -3.11448 0.00153 0.00000 0.02794 0.02823 -3.08625 D14 1.50824 0.00301 0.00000 0.05528 0.05530 1.56354 D15 -1.22208 0.00419 0.00000 0.05965 0.05982 -1.16226 D16 -1.50824 -0.00301 0.00000 -0.05528 -0.05530 -1.56354 D17 1.22208 -0.00419 0.00000 -0.05965 -0.05982 1.16226 D18 0.38416 -0.00036 0.00000 -0.02356 -0.02372 0.36045 D19 3.11448 -0.00153 0.00000 -0.02794 -0.02823 3.08625 D20 3.04555 -0.00185 0.00000 -0.07053 -0.07034 2.97521 D21 -0.50732 -0.00302 0.00000 -0.07491 -0.07485 -0.58217 D22 0.50732 0.00302 0.00000 0.07491 0.07485 0.58217 D23 -3.11448 0.00153 0.00000 0.02794 0.02823 -3.08625 D24 -3.04555 0.00185 0.00000 0.07053 0.07034 -2.97521 D25 -0.38416 0.00036 0.00000 0.02356 0.02372 -0.36045 D26 -0.50732 -0.00302 0.00000 -0.07491 -0.07485 -0.58217 D27 3.11448 -0.00153 0.00000 -0.02794 -0.02823 3.08625 D28 3.04555 -0.00185 0.00000 -0.07053 -0.07034 2.97521 D29 0.38416 -0.00036 0.00000 -0.02356 -0.02372 0.36045 D30 -1.22208 0.00419 0.00000 0.05965 0.05982 -1.16226 D31 1.50824 0.00301 0.00000 0.05528 0.05530 1.56354 D32 1.22208 -0.00419 0.00000 -0.05965 -0.05982 1.16226 D33 -1.50824 -0.00301 0.00000 -0.05528 -0.05530 -1.56354 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09365 -0.00029 0.00000 0.00006 0.00000 2.09365 D36 -2.16288 -0.00043 0.00000 -0.00663 -0.00684 -2.16973 D37 -2.09365 0.00029 0.00000 -0.00006 0.00000 -2.09365 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.02665 -0.00014 0.00000 -0.00669 -0.00684 2.01981 D40 2.16288 0.00043 0.00000 0.00663 0.00684 2.16973 D41 -2.02665 0.00014 0.00000 0.00669 0.00684 -2.01981 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004387 0.000450 NO RMS Force 0.001868 0.000300 NO Maximum Displacement 0.139119 0.001800 NO RMS Displacement 0.030391 0.001200 NO Predicted change in Energy=-1.989933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145593 -0.253577 0.032816 2 1 0 -0.066878 0.057603 1.038829 3 1 0 1.140998 -0.034525 -0.305200 4 6 0 -0.905039 1.383152 -0.789518 5 1 0 -0.102521 1.902695 -1.278508 6 1 0 -1.162152 1.763879 0.181553 7 6 0 -1.892058 0.769783 -1.540674 8 1 0 -1.667019 0.533608 -2.567944 9 6 0 -0.534751 -1.344702 -0.478303 10 1 0 -0.205203 -1.743687 -1.423773 11 6 0 -2.891471 0.044085 -0.916816 12 1 0 -3.233282 0.367716 0.048827 13 1 0 -3.626682 -0.472965 -1.504350 14 6 0 -1.840840 -1.592644 -0.094482 15 1 0 -2.138008 -1.338559 0.906103 16 1 0 -2.383163 -2.410185 -0.531041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074262 0.000000 3 H 1.073812 1.809383 0.000000 4 C 2.111621 2.408827 2.535871 0.000000 5 H 2.535871 2.962378 2.499298 1.073812 0.000000 6 H 2.408827 2.201346 2.962378 1.074262 1.809383 7 C 2.770407 3.239184 3.372349 1.383713 2.134166 8 H 3.266370 3.974398 3.650719 2.113087 2.446365 9 C 1.383713 2.118266 2.134166 2.770407 3.372349 10 H 2.113087 3.054208 2.446365 3.266370 3.650719 11 C 3.195960 3.435558 4.079346 2.399004 3.370979 12 H 3.435558 3.332025 4.406979 2.674818 3.730904 13 H 4.079346 4.406979 4.935683 3.370979 4.256111 14 C 2.399004 2.674818 3.370979 3.195960 4.079346 15 H 2.674818 2.501293 3.730904 3.435558 4.406979 16 H 3.370979 3.730904 4.256111 4.079346 4.935683 6 7 8 9 10 6 H 0.000000 7 C 2.118266 0.000000 8 H 3.054208 1.077824 0.000000 9 C 3.239184 2.727996 3.029303 0.000000 10 H 3.974398 3.029303 2.938044 1.077824 0.000000 11 C 2.674818 1.383713 2.113087 2.770407 3.266370 12 H 2.501293 2.118266 3.054208 3.239184 3.974398 13 H 3.730904 2.134166 2.446365 3.372349 3.650719 14 C 3.435558 2.770407 3.266370 1.383713 2.113087 15 H 3.332025 3.239184 3.974398 2.118266 3.054208 16 H 4.406979 3.372349 3.650719 2.134166 2.446365 11 12 13 14 15 11 C 0.000000 12 H 1.074262 0.000000 13 H 1.073812 1.809383 0.000000 14 C 2.111621 2.408827 2.535871 0.000000 15 H 2.408827 2.201346 2.962378 1.074262 0.000000 16 H 2.535871 2.962378 2.499298 1.073812 1.809383 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.199502 1.055810 0.185005 2 1 0 -1.250646 1.100673 1.257110 3 1 0 -2.128055 1.249649 -0.318271 4 6 0 -1.199502 -1.055810 0.185005 5 1 0 -2.128055 -1.249649 -0.318271 6 1 0 -1.250646 -1.100673 1.257110 7 6 0 0.000000 -1.363998 -0.432149 8 1 0 0.000000 -1.469022 -1.504844 9 6 0 0.000000 1.363998 -0.432149 10 1 0 0.000000 1.469022 -1.504844 11 6 0 1.199502 -1.055810 0.185005 12 1 0 1.250646 -1.100673 1.257110 13 1 0 2.128055 -1.249649 -0.318271 14 6 0 1.199502 1.055810 0.185005 15 1 0 1.250646 1.100673 1.257110 16 1 0 2.128055 1.249649 -0.318271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5494300 3.8534405 2.4377655 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0723175079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: 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) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.601816964 A.U. after 12 cycles Convg = 0.2529D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001140120 -0.002360495 -0.002214962 2 1 0.000744746 -0.000515229 0.000448782 3 1 0.000100569 -0.000380942 -0.000135800 4 6 -0.000386672 0.000018023 -0.003409989 5 1 -0.000190420 0.000072376 -0.000363558 6 1 -0.000195294 0.000949215 -0.000286992 7 6 -0.001671131 0.002098408 0.004003825 8 1 -0.001734328 0.002518629 0.000569634 9 6 -0.000776804 0.000705179 0.004703818 10 1 0.000846232 -0.001501503 0.002589450 11 6 0.000426543 0.000566216 -0.003357875 12 1 -0.000779701 0.000555263 -0.000324443 13 1 0.000035738 0.000224831 -0.000349065 14 6 0.001953335 -0.001812301 -0.002162848 15 1 0.000160340 -0.000909182 0.000411331 16 1 0.000326727 -0.000228488 -0.000121306 ------------------------------------------------------------------- Cartesian Forces: Max 0.004703818 RMS 0.001565894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004517423 RMS 0.001207197 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- 0.00592 0.01420 0.01738 0.02026 0.02992 Eigenvalues --- 0.04014 0.04165 0.05289 0.05371 0.06108 Eigenvalues --- 0.06196 0.06439 0.06600 0.06756 0.07193 Eigenvalues --- 0.07903 0.08153 0.08217 0.08278 0.08583 Eigenvalues --- 0.09736 0.09882 0.14667 0.14701 0.15653 Eigenvalues --- 0.15822 0.19064 0.32374 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34496 0.34598 0.38476 0.40471 0.40667 Eigenvalues --- 0.42239 0.578731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00321 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00321 0.00000 -0.00321 0.00000 R11 R12 R13 R14 R15 1 0.00321 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00128 0.01360 -0.00965 -0.01013 A5 A6 A7 A8 A9 1 0.01148 -0.00957 0.01013 -0.01360 0.00957 A10 A11 A12 A13 A14 1 -0.00128 -0.01148 0.00965 0.00507 0.00000 A15 A16 A17 A18 A19 1 -0.00507 -0.00507 0.00000 0.00507 -0.00965 A20 A21 A22 A23 A24 1 0.01148 0.00128 0.00965 -0.01148 -0.00128 A25 A26 A27 A28 A29 1 -0.00957 0.01360 -0.01013 0.00957 -0.01360 A30 D1 D2 D3 D4 1 0.01013 0.21508 0.21807 0.21022 0.21209 D5 D6 D7 D8 D9 1 0.21508 0.20722 0.20722 0.21022 0.20236 D10 D11 D12 D13 D14 1 -0.08963 -0.09081 -0.08287 -0.08405 -0.09691 D15 D16 D17 D18 D19 1 -0.09809 -0.09691 -0.09809 -0.08287 -0.08405 D20 D21 D22 D23 D24 1 -0.08963 -0.09081 -0.09081 -0.08405 -0.08963 D25 D26 D27 D28 D29 1 -0.08287 -0.09081 -0.08405 -0.08963 -0.08287 D30 D31 D32 D33 D34 1 -0.09809 -0.09691 -0.09809 -0.09691 0.20236 D35 D36 D37 D38 D39 1 0.21022 0.20722 0.21022 0.21807 0.21508 D40 D41 D42 1 0.20722 0.21508 0.21209 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00302 0.00000 0.00000 0.00592 2 R2 -0.00411 0.00000 0.00000 0.01420 3 R3 0.58165 0.00000 0.00318 0.01738 4 R4 -0.05336 -0.00321 0.00000 0.02026 5 R5 -0.00411 0.00000 0.00166 0.02992 6 R6 -0.00302 0.00000 0.00000 0.04014 7 R7 -0.05336 0.00321 0.00000 0.04165 8 R8 0.00000 0.00000 0.00000 0.05289 9 R9 0.05336 -0.00321 0.00000 0.05371 10 R10 0.00000 0.00000 -0.00074 0.06108 11 R11 0.05336 0.00321 0.00000 0.06196 12 R12 0.00302 0.00000 0.00000 0.06439 13 R13 0.00411 0.00000 0.00000 0.06600 14 R14 0.00302 0.00000 0.00000 0.06756 15 R15 0.00411 0.00000 0.00036 0.07193 16 R16 -0.58165 0.00000 0.00000 0.07903 17 A1 0.02125 0.00128 0.00000 0.08153 18 A2 -0.00208 0.01360 0.00000 0.08217 19 A3 0.01495 -0.00965 -0.00038 0.08278 20 A4 -0.04153 -0.01013 0.00000 0.08583 21 A5 0.04304 0.01148 0.00000 0.09736 22 A6 -0.10943 -0.00957 0.00104 0.09882 23 A7 -0.04153 0.01013 0.00000 0.14667 24 A8 -0.00208 -0.01360 0.00000 0.14701 25 A9 -0.10943 0.00957 -0.00165 0.15653 26 A10 0.02125 -0.00128 0.00000 0.15822 27 A11 0.04304 -0.01148 0.00000 0.19064 28 A12 0.01495 0.00965 0.00233 0.32374 29 A13 0.00720 0.00507 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00720 -0.00507 0.00000 0.34436 32 A16 0.00720 -0.00507 0.00018 0.34438 33 A17 0.00000 0.00000 0.00000 0.34441 34 A18 -0.00720 0.00507 0.00000 0.34441 35 A19 -0.01495 -0.00965 0.00000 0.34441 36 A20 -0.04304 0.01148 0.00011 0.34496 37 A21 -0.02125 0.00128 0.00000 0.34598 38 A22 -0.01495 0.00965 0.00000 0.38476 39 A23 -0.04304 -0.01148 0.00000 0.40471 40 A24 -0.02125 -0.00128 0.00261 0.40667 41 A25 0.10943 -0.00957 0.00000 0.42239 42 A26 0.00208 0.01360 0.00993 0.57873 43 A27 0.04153 -0.01013 0.000001000.00000 44 A28 0.10943 0.00957 0.000001000.00000 45 A29 0.00208 -0.01360 0.000001000.00000 46 A30 0.04153 0.01013 0.000001000.00000 47 D1 0.01573 0.21508 0.000001000.00000 48 D2 0.00000 0.21807 0.000001000.00000 49 D3 0.00472 0.21022 0.000001000.00000 50 D4 0.00000 0.21209 0.000001000.00000 51 D5 -0.01573 0.21508 0.000001000.00000 52 D6 -0.01101 0.20722 0.000001000.00000 53 D7 0.01101 0.20722 0.000001000.00000 54 D8 -0.00472 0.21022 0.000001000.00000 55 D9 0.00000 0.20236 0.000001000.00000 56 D10 -0.00619 -0.08963 0.000001000.00000 57 D11 -0.00452 -0.09081 0.000001000.00000 58 D12 0.16462 -0.08287 0.000001000.00000 59 D13 0.16629 -0.08405 0.000001000.00000 60 D14 0.05608 -0.09691 0.000001000.00000 61 D15 0.05775 -0.09809 0.000001000.00000 62 D16 -0.05608 -0.09691 0.000001000.00000 63 D17 -0.05775 -0.09809 0.000001000.00000 64 D18 -0.16462 -0.08287 0.000001000.00000 65 D19 -0.16629 -0.08405 0.000001000.00000 66 D20 0.00619 -0.08963 0.000001000.00000 67 D21 0.00452 -0.09081 0.000001000.00000 68 D22 0.00452 -0.09081 0.000001000.00000 69 D23 -0.16629 -0.08405 0.000001000.00000 70 D24 0.00619 -0.08963 0.000001000.00000 71 D25 -0.16462 -0.08287 0.000001000.00000 72 D26 -0.00452 -0.09081 0.000001000.00000 73 D27 0.16629 -0.08405 0.000001000.00000 74 D28 -0.00619 -0.08963 0.000001000.00000 75 D29 0.16462 -0.08287 0.000001000.00000 76 D30 -0.05775 -0.09809 0.000001000.00000 77 D31 -0.05608 -0.09691 0.000001000.00000 78 D32 0.05775 -0.09809 0.000001000.00000 79 D33 0.05608 -0.09691 0.000001000.00000 80 D34 0.00000 0.20236 0.000001000.00000 81 D35 0.00472 0.21022 0.000001000.00000 82 D36 -0.01101 0.20722 0.000001000.00000 83 D37 -0.00472 0.21022 0.000001000.00000 84 D38 0.00000 0.21807 0.000001000.00000 85 D39 -0.01573 0.21508 0.000001000.00000 86 D40 0.01101 0.20722 0.000001000.00000 87 D41 0.01573 0.21508 0.000001000.00000 88 D42 0.00000 0.21209 0.000001000.00000 RFO step: Lambda0=5.918792073D-03 Lambda=-8.85863152D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01880474 RMS(Int)= 0.00027731 Iteration 2 RMS(Cart)= 0.00036764 RMS(Int)= 0.00008165 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 0.00012 0.00000 0.00078 0.00078 2.03084 R2 2.02921 0.00006 0.00000 0.00063 0.00063 2.02984 R3 3.99038 0.00452 0.00000 -0.02559 -0.02584 3.96455 R4 2.61484 -0.00129 0.00000 0.00114 0.00137 2.61621 R5 2.02921 0.00006 0.00000 0.00063 0.00063 2.02984 R6 2.03006 0.00012 0.00000 0.00078 0.00078 2.03084 R7 2.61484 -0.00129 0.00000 0.00117 0.00137 2.61621 R8 2.03679 -0.00146 0.00000 -0.00042 -0.00042 2.03637 R9 2.61484 -0.00129 0.00000 0.00114 0.00137 2.61621 R10 2.03679 -0.00146 0.00000 -0.00042 -0.00042 2.03637 R11 2.61484 -0.00129 0.00000 0.00117 0.00137 2.61621 R12 2.03006 0.00012 0.00000 0.00078 0.00078 2.03084 R13 2.02921 0.00006 0.00000 0.00063 0.00063 2.02984 R14 2.03006 0.00012 0.00000 0.00078 0.00078 2.03084 R15 2.02921 0.00006 0.00000 0.00063 0.00063 2.02984 R16 3.99038 0.00452 0.00000 -0.02559 -0.02584 3.96455 A1 2.00318 0.00000 0.00000 -0.00531 -0.00542 1.99775 A2 1.61257 -0.00075 0.00000 0.00402 0.00362 1.61619 A3 2.06813 0.00004 0.00000 -0.00137 -0.00154 2.06659 A4 1.75231 0.00120 0.00000 0.00697 0.00742 1.75973 A5 2.09482 -0.00045 0.00000 -0.00726 -0.00735 2.08747 A6 1.79541 0.00035 0.00000 0.01615 0.01603 1.81144 A7 1.75231 0.00120 0.00000 0.00707 0.00742 1.75973 A8 1.61257 -0.00075 0.00000 0.00388 0.00362 1.61619 A9 1.79541 0.00035 0.00000 0.01624 0.01603 1.81144 A10 2.00318 0.00000 0.00000 -0.00532 -0.00542 1.99775 A11 2.09482 -0.00045 0.00000 -0.00738 -0.00735 2.08747 A12 2.06813 0.00004 0.00000 -0.00127 -0.00154 2.06659 A13 2.05510 -0.00144 0.00000 -0.00102 -0.00067 2.05443 A14 2.09778 0.00284 0.00000 0.00286 0.00211 2.09989 A15 2.05510 -0.00144 0.00000 -0.00107 -0.00067 2.05443 A16 2.05510 -0.00144 0.00000 -0.00107 -0.00067 2.05443 A17 2.09778 0.00284 0.00000 0.00286 0.00211 2.09989 A18 2.05510 -0.00144 0.00000 -0.00102 -0.00067 2.05443 A19 2.06813 0.00004 0.00000 -0.00137 -0.00154 2.06659 A20 2.09482 -0.00045 0.00000 -0.00726 -0.00735 2.08747 A21 2.00318 0.00000 0.00000 -0.00531 -0.00542 1.99775 A22 2.06813 0.00004 0.00000 -0.00127 -0.00154 2.06659 A23 2.09482 -0.00045 0.00000 -0.00738 -0.00735 2.08747 A24 2.00318 0.00000 0.00000 -0.00532 -0.00542 1.99775 A25 1.79541 0.00035 0.00000 0.01615 0.01603 1.81144 A26 1.61257 -0.00075 0.00000 0.00402 0.00362 1.61619 A27 1.75231 0.00120 0.00000 0.00697 0.00742 1.75973 A28 1.79541 0.00035 0.00000 0.01624 0.01603 1.81144 A29 1.61257 -0.00075 0.00000 0.00388 0.00362 1.61619 A30 1.75231 0.00120 0.00000 0.00707 0.00742 1.75973 D1 2.01981 -0.00001 0.00000 -0.00254 -0.00372 2.01609 D2 0.00000 0.00000 0.00000 0.00109 0.00000 0.00000 D3 -2.09365 0.00011 0.00000 -0.00162 -0.00248 -2.09613 D4 0.00000 0.00000 0.00000 0.00106 0.00000 0.00000 D5 -2.01981 0.00001 0.00000 0.00470 0.00372 -2.01609 D6 2.16973 0.00012 0.00000 0.00198 0.00124 2.17096 D7 -2.16973 -0.00012 0.00000 0.00010 -0.00124 -2.17096 D8 2.09365 -0.00011 0.00000 0.00373 0.00248 2.09613 D9 0.00000 0.00000 0.00000 0.00102 0.00000 0.00000 D10 -2.97521 0.00099 0.00000 0.04881 0.04864 -2.92657 D11 0.58217 0.00145 0.00000 0.04708 0.04677 0.62894 D12 -0.36045 0.00014 0.00000 0.01831 0.01830 -0.34215 D13 -3.08625 0.00059 0.00000 0.01658 0.01643 -3.06982 D14 1.56354 0.00166 0.00000 0.03496 0.03534 1.59888 D15 -1.16226 0.00212 0.00000 0.03323 0.03347 -1.12879 D16 -1.56354 -0.00166 0.00000 -0.03593 -0.03534 -1.59888 D17 1.16226 -0.00212 0.00000 -0.03421 -0.03347 1.12879 D18 0.36045 -0.00014 0.00000 -0.01914 -0.01830 0.34215 D19 3.08625 -0.00059 0.00000 -0.01742 -0.01643 3.06982 D20 2.97521 -0.00099 0.00000 -0.04971 -0.04864 2.92657 D21 -0.58217 -0.00145 0.00000 -0.04799 -0.04677 -0.62894 D22 0.58217 0.00145 0.00000 0.04708 0.04677 0.62894 D23 -3.08625 0.00059 0.00000 0.01658 0.01643 -3.06982 D24 -2.97521 0.00099 0.00000 0.04881 0.04864 -2.92657 D25 -0.36045 0.00014 0.00000 0.01831 0.01830 -0.34215 D26 -0.58217 -0.00145 0.00000 -0.04799 -0.04677 -0.62894 D27 3.08625 -0.00059 0.00000 -0.01742 -0.01643 3.06982 D28 2.97521 -0.00099 0.00000 -0.04971 -0.04864 2.92657 D29 0.36045 -0.00014 0.00000 -0.01914 -0.01830 0.34215 D30 -1.16226 0.00212 0.00000 0.03323 0.03347 -1.12879 D31 1.56354 0.00166 0.00000 0.03496 0.03534 1.59888 D32 1.16226 -0.00212 0.00000 -0.03421 -0.03347 1.12879 D33 -1.56354 -0.00166 0.00000 -0.03593 -0.03534 -1.59888 D34 0.00000 0.00000 0.00000 0.00102 0.00000 0.00000 D35 2.09365 -0.00011 0.00000 0.00373 0.00248 2.09613 D36 -2.16973 -0.00012 0.00000 0.00010 -0.00124 -2.17096 D37 -2.09365 0.00011 0.00000 -0.00162 -0.00248 -2.09613 D38 0.00000 0.00000 0.00000 0.00109 0.00000 0.00000 D39 2.01981 -0.00001 0.00000 -0.00254 -0.00372 2.01609 D40 2.16973 0.00012 0.00000 0.00198 0.00124 2.17096 D41 -2.01981 0.00001 0.00000 0.00470 0.00372 -2.01609 D42 0.00000 0.00000 0.00000 0.00106 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004517 0.000450 NO RMS Force 0.001207 0.000300 NO Maximum Displacement 0.089909 0.001800 NO RMS Displacement 0.018642 0.001200 NO Predicted change in Energy=-4.572650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143709 -0.247974 0.028819 2 1 0 -0.056830 0.066730 1.036622 3 1 0 1.140741 -0.039568 -0.312184 4 6 0 -0.900120 1.378157 -0.788190 5 1 0 -0.103834 1.899296 -1.286318 6 1 0 -1.149184 1.768457 0.181631 7 6 0 -1.902290 0.784565 -1.536503 8 1 0 -1.698642 0.581185 -2.574956 9 6 0 -0.530132 -1.353055 -0.462509 10 1 0 -0.181755 -1.781902 -1.387682 11 6 0 -2.888797 0.037577 -0.915632 12 1 0 -3.242336 0.357450 0.047494 13 1 0 -3.622367 -0.472570 -1.511799 14 6 0 -1.844969 -1.588554 -0.098623 15 1 0 -2.149982 -1.344277 0.902485 16 1 0 -2.377792 -2.411433 -0.537665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074672 0.000000 3 H 1.074146 1.806862 0.000000 4 C 2.097947 2.400191 2.530145 0.000000 5 H 2.530145 2.959148 2.501419 1.074146 0.000000 6 H 2.400191 2.195477 2.959148 1.074672 1.806862 7 C 2.775334 3.246842 3.382038 1.384438 2.130648 8 H 3.295665 4.000464 3.683418 2.113134 2.437502 9 C 1.384438 2.118301 2.130648 2.775334 3.382038 10 H 2.113134 3.051278 2.437502 3.295665 3.683418 11 C 3.188984 3.439794 4.075202 2.401715 3.370375 12 H 3.439794 3.348185 4.415693 2.688157 3.742531 13 H 4.075202 4.415693 4.930898 3.370375 4.249313 14 C 2.401715 2.688157 3.370375 3.188984 4.075202 15 H 2.688157 2.527888 3.742531 3.439794 4.415693 16 H 3.370375 3.742531 4.249313 4.075202 4.930898 6 7 8 9 10 6 H 0.000000 7 C 2.118301 0.000000 8 H 3.051278 1.077600 0.000000 9 C 3.246842 2.757843 3.093402 0.000000 10 H 4.000464 3.093402 3.048729 1.077600 0.000000 11 C 2.688157 1.384438 2.113134 2.775334 3.295665 12 H 2.527888 2.118301 3.051278 3.246842 4.000464 13 H 3.742531 2.130648 2.437502 3.382038 3.683418 14 C 3.439794 2.775334 3.295665 1.384438 2.113134 15 H 3.348185 3.246842 4.000464 2.118301 3.051278 16 H 4.415693 3.382038 3.683418 2.130648 2.437502 11 12 13 14 15 11 C 0.000000 12 H 1.074672 0.000000 13 H 1.074146 1.806862 0.000000 14 C 2.097947 2.400191 2.530145 0.000000 15 H 2.400191 2.195477 2.959148 1.074672 0.000000 16 H 2.530145 2.959148 2.501419 1.074146 1.806862 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.200857 1.048974 0.181604 2 1 0 -1.263944 1.097739 1.253314 3 1 0 -2.124657 1.250709 -0.327991 4 6 0 -1.200857 -1.048974 0.181604 5 1 0 -2.124657 -1.250709 -0.327991 6 1 0 -1.263944 -1.097739 1.253314 7 6 0 0.000000 -1.378922 -0.423164 8 1 0 0.000000 -1.524365 -1.490904 9 6 0 0.000000 1.378922 -0.423164 10 1 0 0.000000 1.524365 -1.490904 11 6 0 1.200857 -1.048974 0.181604 12 1 0 1.263944 -1.097739 1.253314 13 1 0 2.124657 -1.250709 -0.327991 14 6 0 1.200857 1.048974 0.181604 15 1 0 1.263944 1.097739 1.253314 16 1 0 2.124657 1.250709 -0.327991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5538722 3.8455462 2.4278924 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9393581505 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602336002 A.U. after 10 cycles Convg = 0.1690D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002451793 -0.003085989 -0.000369612 2 1 -0.000021024 0.000170727 -0.000084828 3 1 0.000170345 -0.000246186 0.000024988 4 6 -0.000999109 0.002290007 -0.003070648 5 1 -0.000113562 0.000196099 -0.000197227 6 1 0.000153940 -0.000101841 0.000052117 7 6 0.000043110 -0.000357504 0.003087934 8 1 -0.000801695 0.001111978 0.000813045 9 6 -0.001450622 0.001969510 0.001918783 10 1 0.000137830 -0.000351662 0.001548415 11 6 -0.001476058 0.001968493 -0.003101213 12 1 0.000032409 -0.000183766 0.000044329 13 1 -0.000121777 0.000190561 -0.000197753 14 6 0.001974844 -0.003407504 -0.000400177 15 1 -0.000142555 0.000088802 -0.000092616 16 1 0.000162130 -0.000251724 0.000024462 ------------------------------------------------------------------- Cartesian Forces: Max 0.003407504 RMS 0.001350953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003298923 RMS 0.000839872 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 10 11 12 Eigenvalues --- 0.00589 0.01389 0.01639 0.02020 0.03196 Eigenvalues --- 0.03985 0.04201 0.05313 0.05334 0.05994 Eigenvalues --- 0.06181 0.06462 0.06666 0.06774 0.07166 Eigenvalues --- 0.07891 0.08203 0.08264 0.08332 0.08618 Eigenvalues --- 0.09880 0.09990 0.14684 0.14721 0.15699 Eigenvalues --- 0.16050 0.19199 0.32275 0.34436 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34441 Eigenvalues --- 0.34496 0.34598 0.38508 0.40522 0.40561 Eigenvalues --- 0.42186 0.572221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00312 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00312 0.00000 -0.00312 0.00000 R11 R12 R13 R14 R15 1 0.00312 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00126 0.01341 -0.00925 -0.00995 A5 A6 A7 A8 A9 1 0.01107 -0.00916 0.00995 -0.01341 0.00916 A10 A11 A12 A13 A14 1 -0.00126 -0.01107 0.00925 0.00504 0.00000 A15 A16 A17 A18 A19 1 -0.00504 -0.00504 0.00000 0.00504 -0.00925 A20 A21 A22 A23 A24 1 0.01107 0.00126 0.00925 -0.01107 -0.00126 A25 A26 A27 A28 A29 1 -0.00916 0.01341 -0.00995 0.00916 -0.01341 A30 D1 D2 D3 D4 1 0.00995 0.21481 0.21783 0.21050 0.21179 D5 D6 D7 D8 D9 1 0.21481 0.20749 0.20749 0.21050 0.20318 D10 D11 D12 D13 D14 1 -0.08938 -0.09054 -0.08311 -0.08428 -0.09662 D15 D16 D17 D18 D19 1 -0.09778 -0.09662 -0.09778 -0.08311 -0.08428 D20 D21 D22 D23 D24 1 -0.08938 -0.09054 -0.09054 -0.08428 -0.08938 D25 D26 D27 D28 D29 1 -0.08311 -0.09054 -0.08428 -0.08938 -0.08311 D30 D31 D32 D33 D34 1 -0.09778 -0.09662 -0.09778 -0.09662 0.20318 D35 D36 D37 D38 D39 1 0.21050 0.20749 0.21050 0.21783 0.21481 D40 D41 D42 1 0.20749 0.21481 0.21179 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00302 0.00000 0.00000 0.00589 2 R2 -0.00411 0.00000 0.00000 0.01389 3 R3 0.58242 0.00000 0.00092 0.01639 4 R4 -0.05316 -0.00312 0.00000 0.02020 5 R5 -0.00411 0.00000 -0.00005 0.03196 6 R6 -0.00302 0.00000 0.00000 0.03985 7 R7 -0.05316 0.00312 0.00000 0.04201 8 R8 0.00000 0.00000 0.00000 0.05313 9 R9 0.05316 -0.00312 0.00000 0.05334 10 R10 0.00000 0.00000 -0.00005 0.05994 11 R11 0.05316 0.00312 0.00000 0.06181 12 R12 0.00302 0.00000 0.00000 0.06462 13 R13 0.00411 0.00000 0.00000 0.06666 14 R14 0.00302 0.00000 0.00000 0.06774 15 R15 0.00411 0.00000 0.00024 0.07166 16 R16 -0.58242 0.00000 0.00000 0.07891 17 A1 0.02228 0.00126 0.00000 0.08203 18 A2 -0.00158 0.01341 0.00000 0.08264 19 A3 0.01661 -0.00925 -0.00045 0.08332 20 A4 -0.04246 -0.00995 0.00000 0.08618 21 A5 0.04519 0.01107 0.00000 0.09880 22 A6 -0.10963 -0.00916 0.00009 0.09990 23 A7 -0.04246 0.00995 0.00000 0.14684 24 A8 -0.00158 -0.01341 0.00000 0.14721 25 A9 -0.10963 0.00916 0.00024 0.15699 26 A10 0.02228 -0.00126 0.00000 0.16050 27 A11 0.04519 -0.01107 0.00000 0.19199 28 A12 0.01661 0.00925 0.00211 0.32275 29 A13 0.00680 0.00504 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00680 -0.00504 0.00000 0.34436 32 A16 0.00680 -0.00504 -0.00013 0.34439 33 A17 0.00000 0.00000 0.00000 0.34441 34 A18 -0.00680 0.00504 0.00000 0.34441 35 A19 -0.01661 -0.00925 0.00000 0.34441 36 A20 -0.04519 0.01107 0.00004 0.34496 37 A21 -0.02228 0.00126 0.00000 0.34598 38 A22 -0.01661 0.00925 0.00000 0.38508 39 A23 -0.04519 -0.01107 0.00000 0.40522 40 A24 -0.02228 -0.00126 0.00280 0.40561 41 A25 0.10963 -0.00916 0.00000 0.42186 42 A26 0.00158 0.01341 0.00697 0.57222 43 A27 0.04246 -0.00995 0.000001000.00000 44 A28 0.10963 0.00916 0.000001000.00000 45 A29 0.00158 -0.01341 0.000001000.00000 46 A30 0.04246 0.00995 0.000001000.00000 47 D1 0.01652 0.21481 0.000001000.00000 48 D2 0.00000 0.21783 0.000001000.00000 49 D3 0.00444 0.21050 0.000001000.00000 50 D4 0.00000 0.21179 0.000001000.00000 51 D5 -0.01652 0.21481 0.000001000.00000 52 D6 -0.01208 0.20749 0.000001000.00000 53 D7 0.01208 0.20749 0.000001000.00000 54 D8 -0.00444 0.21050 0.000001000.00000 55 D9 0.00000 0.20318 0.000001000.00000 56 D10 -0.00618 -0.08938 0.000001000.00000 57 D11 -0.00461 -0.09054 0.000001000.00000 58 D12 0.16364 -0.08311 0.000001000.00000 59 D13 0.16521 -0.08428 0.000001000.00000 60 D14 0.05528 -0.09662 0.000001000.00000 61 D15 0.05685 -0.09778 0.000001000.00000 62 D16 -0.05528 -0.09662 0.000001000.00000 63 D17 -0.05685 -0.09778 0.000001000.00000 64 D18 -0.16364 -0.08311 0.000001000.00000 65 D19 -0.16521 -0.08428 0.000001000.00000 66 D20 0.00618 -0.08938 0.000001000.00000 67 D21 0.00461 -0.09054 0.000001000.00000 68 D22 0.00461 -0.09054 0.000001000.00000 69 D23 -0.16521 -0.08428 0.000001000.00000 70 D24 0.00618 -0.08938 0.000001000.00000 71 D25 -0.16364 -0.08311 0.000001000.00000 72 D26 -0.00461 -0.09054 0.000001000.00000 73 D27 0.16521 -0.08428 0.000001000.00000 74 D28 -0.00618 -0.08938 0.000001000.00000 75 D29 0.16364 -0.08311 0.000001000.00000 76 D30 -0.05685 -0.09778 0.000001000.00000 77 D31 -0.05528 -0.09662 0.000001000.00000 78 D32 0.05685 -0.09778 0.000001000.00000 79 D33 0.05528 -0.09662 0.000001000.00000 80 D34 0.00000 0.20318 0.000001000.00000 81 D35 0.00444 0.21050 0.000001000.00000 82 D36 -0.01208 0.20749 0.000001000.00000 83 D37 -0.00444 0.21050 0.000001000.00000 84 D38 0.00000 0.21783 0.000001000.00000 85 D39 -0.01652 0.21481 0.000001000.00000 86 D40 0.01208 0.20749 0.000001000.00000 87 D41 0.01652 0.21481 0.000001000.00000 88 D42 0.00000 0.21179 0.000001000.00000 RFO step: Lambda0=5.885207854D-03 Lambda=-1.73112245D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00722042 RMS(Int)= 0.00003890 Iteration 2 RMS(Cart)= 0.00003739 RMS(Int)= 0.00000790 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03084 -0.00003 0.00000 0.00001 0.00001 2.03085 R2 2.02984 0.00010 0.00000 0.00041 0.00041 2.03025 R3 3.96455 0.00330 0.00000 -0.00131 -0.00129 3.96326 R4 2.61621 -0.00062 0.00000 0.00033 0.00031 2.61652 R5 2.02984 0.00010 0.00000 0.00041 0.00041 2.03025 R6 2.03084 -0.00003 0.00000 0.00001 0.00001 2.03085 R7 2.61621 -0.00062 0.00000 0.00033 0.00031 2.61652 R8 2.03637 -0.00114 0.00000 -0.00101 -0.00101 2.03536 R9 2.61621 -0.00062 0.00000 0.00033 0.00031 2.61652 R10 2.03637 -0.00114 0.00000 -0.00101 -0.00101 2.03536 R11 2.61621 -0.00062 0.00000 0.00033 0.00031 2.61652 R12 2.03084 -0.00003 0.00000 0.00001 0.00001 2.03085 R13 2.02984 0.00010 0.00000 0.00041 0.00041 2.03025 R14 2.03084 -0.00003 0.00000 0.00001 0.00001 2.03085 R15 2.02984 0.00010 0.00000 0.00041 0.00041 2.03025 R16 3.96455 0.00330 0.00000 -0.00131 -0.00129 3.96326 A1 1.99775 0.00000 0.00000 -0.00098 -0.00098 1.99677 A2 1.61619 -0.00058 0.00000 -0.00138 -0.00133 1.61486 A3 2.06659 0.00015 0.00000 0.00110 0.00111 2.06770 A4 1.75973 0.00085 0.00000 0.00201 0.00199 1.76172 A5 2.08747 -0.00013 0.00000 -0.00108 -0.00108 2.08638 A6 1.81144 -0.00031 0.00000 0.00110 0.00107 1.81251 A7 1.75973 0.00085 0.00000 0.00200 0.00199 1.76172 A8 1.61619 -0.00058 0.00000 -0.00137 -0.00133 1.61486 A9 1.81144 -0.00031 0.00000 0.00109 0.00107 1.81251 A10 1.99775 0.00000 0.00000 -0.00098 -0.00098 1.99677 A11 2.08747 -0.00013 0.00000 -0.00107 -0.00108 2.08638 A12 2.06659 0.00015 0.00000 0.00109 0.00111 2.06770 A13 2.05443 -0.00136 0.00000 -0.00225 -0.00230 2.05214 A14 2.09989 0.00286 0.00000 0.00830 0.00834 2.10823 A15 2.05443 -0.00136 0.00000 -0.00224 -0.00230 2.05214 A16 2.05443 -0.00136 0.00000 -0.00224 -0.00230 2.05214 A17 2.09989 0.00286 0.00000 0.00830 0.00834 2.10823 A18 2.05443 -0.00136 0.00000 -0.00225 -0.00230 2.05214 A19 2.06659 0.00015 0.00000 0.00110 0.00111 2.06770 A20 2.08747 -0.00013 0.00000 -0.00108 -0.00108 2.08638 A21 1.99775 0.00000 0.00000 -0.00098 -0.00098 1.99677 A22 2.06659 0.00015 0.00000 0.00109 0.00111 2.06770 A23 2.08747 -0.00013 0.00000 -0.00107 -0.00108 2.08638 A24 1.99775 0.00000 0.00000 -0.00098 -0.00098 1.99677 A25 1.81144 -0.00031 0.00000 0.00110 0.00107 1.81251 A26 1.61619 -0.00058 0.00000 -0.00138 -0.00133 1.61486 A27 1.75973 0.00085 0.00000 0.00201 0.00199 1.76172 A28 1.81144 -0.00031 0.00000 0.00109 0.00107 1.81251 A29 1.61619 -0.00058 0.00000 -0.00137 -0.00133 1.61486 A30 1.75973 0.00085 0.00000 0.00200 0.00199 1.76172 D1 2.01609 -0.00001 0.00000 -0.00116 -0.00104 2.01505 D2 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00000 D3 -2.09613 0.00008 0.00000 -0.00105 -0.00096 -2.09708 D4 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 D5 -2.01609 0.00001 0.00000 0.00093 0.00104 -2.01505 D6 2.17096 0.00010 0.00000 0.00000 0.00008 2.17105 D7 -2.17096 -0.00010 0.00000 -0.00022 -0.00008 -2.17105 D8 2.09613 -0.00008 0.00000 0.00082 0.00096 2.09708 D9 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 D10 -2.92657 0.00013 0.00000 0.01569 0.01570 -2.91087 D11 0.62894 0.00012 0.00000 0.00623 0.00627 0.63520 D12 -0.34215 0.00018 0.00000 0.01354 0.01355 -0.32860 D13 -3.06982 0.00016 0.00000 0.00408 0.00411 -3.06571 D14 1.59888 0.00096 0.00000 0.01630 0.01626 1.61514 D15 -1.12879 0.00094 0.00000 0.00684 0.00682 -1.12197 D16 -1.59888 -0.00096 0.00000 -0.01619 -0.01626 -1.61514 D17 1.12879 -0.00094 0.00000 -0.00673 -0.00682 1.12197 D18 0.34215 -0.00018 0.00000 -0.01345 -0.01355 0.32860 D19 3.06982 -0.00016 0.00000 -0.00398 -0.00411 3.06571 D20 2.92657 -0.00013 0.00000 -0.01560 -0.01570 2.91087 D21 -0.62894 -0.00012 0.00000 -0.00614 -0.00627 -0.63520 D22 0.62894 0.00012 0.00000 0.00623 0.00627 0.63520 D23 -3.06982 0.00016 0.00000 0.00408 0.00411 -3.06571 D24 -2.92657 0.00013 0.00000 0.01569 0.01570 -2.91087 D25 -0.34215 0.00018 0.00000 0.01354 0.01355 -0.32860 D26 -0.62894 -0.00012 0.00000 -0.00614 -0.00627 -0.63520 D27 3.06982 -0.00016 0.00000 -0.00398 -0.00411 3.06571 D28 2.92657 -0.00013 0.00000 -0.01560 -0.01570 2.91087 D29 0.34215 -0.00018 0.00000 -0.01345 -0.01355 0.32860 D30 -1.12879 0.00094 0.00000 0.00684 0.00682 -1.12197 D31 1.59888 0.00096 0.00000 0.01630 0.01626 1.61514 D32 1.12879 -0.00094 0.00000 -0.00673 -0.00682 1.12197 D33 -1.59888 -0.00096 0.00000 -0.01619 -0.01626 -1.61514 D34 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 D35 2.09613 -0.00008 0.00000 0.00082 0.00096 2.09708 D36 -2.17096 -0.00010 0.00000 -0.00022 -0.00008 -2.17105 D37 -2.09613 0.00008 0.00000 -0.00105 -0.00096 -2.09708 D38 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00000 D39 2.01609 -0.00001 0.00000 -0.00116 -0.00104 2.01505 D40 2.17096 0.00010 0.00000 0.00000 0.00008 2.17105 D41 -2.01609 0.00001 0.00000 0.00093 0.00104 -2.01505 D42 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003299 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.028333 0.001800 NO RMS Displacement 0.007242 0.001200 NO Predicted change in Energy=-8.694613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146218 -0.246252 0.028167 2 1 0 -0.049403 0.073191 1.035451 3 1 0 1.143189 -0.042473 -0.316479 4 6 0 -0.897272 1.379351 -0.788577 5 1 0 -0.103175 1.899178 -1.292013 6 1 0 -1.139998 1.772176 0.181838 7 6 0 -1.904327 0.787131 -1.531702 8 1 0 -1.708841 0.596178 -2.573526 9 6 0 -0.531042 -1.352246 -0.456825 10 1 0 -0.175894 -1.791927 -1.373681 11 6 0 -2.890924 0.035417 -0.916338 12 1 0 -3.249202 0.350348 0.046672 13 1 0 -3.622002 -0.472886 -1.517513 14 6 0 -1.847435 -1.590186 -0.099594 15 1 0 -2.158608 -1.348638 0.900286 16 1 0 -2.375638 -2.414537 -0.541978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074678 0.000000 3 H 1.074364 1.806480 0.000000 4 C 2.097266 2.398336 2.531391 0.000000 5 H 2.531391 2.958752 2.505015 1.074364 0.000000 6 H 2.398336 2.191941 2.958752 1.074678 1.806480 7 C 2.775933 3.246649 3.384135 1.384601 2.130317 8 H 3.304502 4.006491 3.692724 2.111409 2.432745 9 C 1.384601 2.119135 2.130317 2.775933 3.384135 10 H 2.111409 3.049358 2.432745 3.304502 3.692724 11 C 3.193064 3.447484 4.079212 2.407723 3.374357 12 H 3.447484 3.360538 4.424849 2.699642 3.753458 13 H 4.079212 4.424849 4.933030 3.374357 4.249669 14 C 2.407723 2.699642 3.374357 3.193064 4.079212 15 H 2.699642 2.547275 3.753458 3.447484 4.424849 16 H 3.374357 3.753458 4.249669 4.079212 4.933030 6 7 8 9 10 6 H 0.000000 7 C 2.119135 0.000000 8 H 3.049358 1.077067 0.000000 9 C 3.246649 2.760110 3.108696 0.000000 10 H 4.006491 3.108696 3.081006 1.077067 0.000000 11 C 2.699642 1.384601 2.111409 2.775933 3.304502 12 H 2.547275 2.119135 3.049358 3.246649 4.006491 13 H 3.753458 2.130317 2.432745 3.384135 3.692724 14 C 3.447484 2.775933 3.304502 1.384601 2.111409 15 H 3.360538 3.246649 4.006491 2.119135 3.049358 16 H 4.424849 3.384135 3.692724 2.130317 2.432745 11 12 13 14 15 11 C 0.000000 12 H 1.074678 0.000000 13 H 1.074364 1.806480 0.000000 14 C 2.097266 2.398336 2.531391 0.000000 15 H 2.398336 2.191941 2.958752 1.074678 0.000000 16 H 2.531391 2.958752 2.505015 1.074364 1.806480 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.203862 1.048633 0.179966 2 1 0 -1.273638 1.095970 1.251331 3 1 0 -2.124834 1.252507 -0.334333 4 6 0 -1.203862 -1.048633 0.179966 5 1 0 -2.124834 -1.252507 -0.334333 6 1 0 -1.273638 -1.095970 1.251331 7 6 0 0.000000 -1.380055 -0.418363 8 1 0 0.000000 -1.540503 -1.483412 9 6 0 0.000000 1.380055 -0.418363 10 1 0 0.000000 1.540503 -1.483412 11 6 0 1.203862 -1.048633 0.179966 12 1 0 1.273638 -1.095970 1.251331 13 1 0 2.124834 -1.252507 -0.334333 14 6 0 1.203862 1.048633 0.179966 15 1 0 1.273638 1.095970 1.251331 16 1 0 2.124834 1.252507 -0.334333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5425802 3.8464284 2.4210082 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8110063524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602461309 A.U. after 9 cycles Convg = 0.5188D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001701722 -0.003284317 0.000176939 2 1 -0.000199052 0.000260858 -0.000133681 3 1 0.000027254 -0.000390040 0.000065866 4 6 -0.001742586 0.002081407 -0.002518936 5 1 -0.000312603 0.000139408 -0.000200142 6 1 0.000152505 -0.000286816 0.000141484 7 6 -0.000265029 0.000206453 0.001963951 8 1 -0.000314854 0.000418408 0.000511874 9 6 -0.000735648 0.000939609 0.001595595 10 1 -0.000034611 -0.000018170 0.000731222 11 6 -0.001055703 0.002544440 -0.002474918 12 1 0.000196073 -0.000257447 0.000144276 13 1 0.000004776 0.000353356 -0.000179803 14 6 0.002388605 -0.002821284 0.000220957 15 1 -0.000155484 0.000290227 -0.000130889 16 1 0.000344634 -0.000176092 0.000086205 ------------------------------------------------------------------- Cartesian Forces: Max 0.003284317 RMS 0.001163678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003353872 RMS 0.000671367 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Eigenvalues --- 0.00589 0.01385 0.01543 0.02010 0.03318 Eigenvalues --- 0.03987 0.04178 0.05315 0.05328 0.06027 Eigenvalues --- 0.06184 0.06456 0.06677 0.06775 0.07155 Eigenvalues --- 0.07885 0.08205 0.08271 0.08294 0.08632 Eigenvalues --- 0.09893 0.10036 0.14755 0.14790 0.16060 Eigenvalues --- 0.16251 0.19255 0.31845 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34441 Eigenvalues --- 0.34498 0.34598 0.38503 0.40233 0.40552 Eigenvalues --- 0.42187 0.541621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00308 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00308 0.00000 -0.00308 0.00000 R11 R12 R13 R14 R15 1 0.00308 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00123 0.01341 -0.00927 -0.00996 A5 A6 A7 A8 A9 1 0.01102 -0.00898 0.00996 -0.01341 0.00898 A10 A11 A12 A13 A14 1 -0.00123 -0.01102 0.00927 0.00489 0.00000 A15 A16 A17 A18 A19 1 -0.00489 -0.00489 0.00000 0.00489 -0.00927 A20 A21 A22 A23 A24 1 0.01102 0.00123 0.00927 -0.01102 -0.00123 A25 A26 A27 A28 A29 1 -0.00898 0.01341 -0.00996 0.00898 -0.01341 A30 D1 D2 D3 D4 1 0.00996 0.21474 0.21775 0.21046 0.21172 D5 D6 D7 D8 D9 1 0.21474 0.20744 0.20744 0.21046 0.20317 D10 D11 D12 D13 D14 1 -0.08942 -0.09052 -0.08334 -0.08444 -0.09675 D15 D16 D17 D18 D19 1 -0.09784 -0.09675 -0.09784 -0.08334 -0.08444 D20 D21 D22 D23 D24 1 -0.08942 -0.09052 -0.09052 -0.08444 -0.08942 D25 D26 D27 D28 D29 1 -0.08334 -0.09052 -0.08444 -0.08942 -0.08334 D30 D31 D32 D33 D34 1 -0.09784 -0.09675 -0.09784 -0.09675 0.20317 D35 D36 D37 D38 D39 1 0.21046 0.20744 0.21046 0.21775 0.21474 D40 D41 D42 1 0.20744 0.21474 0.21172 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00302 0.00000 0.00000 0.00589 2 R2 -0.00411 0.00000 0.00000 0.01385 3 R3 0.58282 0.00000 0.00145 0.01543 4 R4 -0.05308 -0.00308 0.00000 0.02010 5 R5 -0.00411 0.00000 0.00019 0.03318 6 R6 -0.00302 0.00000 0.00000 0.03987 7 R7 -0.05308 0.00308 0.00000 0.04178 8 R8 0.00000 0.00000 0.00000 0.05315 9 R9 0.05308 -0.00308 0.00000 0.05328 10 R10 0.00000 0.00000 -0.00019 0.06027 11 R11 0.05308 0.00308 0.00000 0.06184 12 R12 0.00302 0.00000 0.00000 0.06456 13 R13 0.00411 0.00000 0.00000 0.06677 14 R14 0.00302 0.00000 0.00000 0.06775 15 R15 0.00411 0.00000 0.00011 0.07155 16 R16 -0.58282 0.00000 0.00000 0.07885 17 A1 0.02229 0.00123 0.00000 0.08205 18 A2 -0.00107 0.01341 0.00000 0.08271 19 A3 0.01664 -0.00927 -0.00038 0.08294 20 A4 -0.04288 -0.00996 0.00000 0.08632 21 A5 0.04545 0.01102 0.00000 0.09893 22 A6 -0.10971 -0.00898 0.00039 0.10036 23 A7 -0.04288 0.00996 0.00000 0.14755 24 A8 -0.00107 -0.01341 0.00000 0.14790 25 A9 -0.10971 0.00898 0.00000 0.16060 26 A10 0.02229 -0.00123 -0.00148 0.16251 27 A11 0.04545 -0.01102 0.00000 0.19255 28 A12 0.01664 0.00927 0.00164 0.31845 29 A13 0.00665 0.00489 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00665 -0.00489 0.00000 0.34436 32 A16 0.00665 -0.00489 0.00006 0.34440 33 A17 0.00000 0.00000 0.00000 0.34441 34 A18 -0.00665 0.00489 0.00000 0.34441 35 A19 -0.01664 -0.00927 0.00000 0.34441 36 A20 -0.04545 0.01102 -0.00012 0.34498 37 A21 -0.02229 0.00123 0.00000 0.34598 38 A22 -0.01664 0.00927 0.00000 0.38503 39 A23 -0.04545 -0.01102 0.00108 0.40233 40 A24 -0.02229 -0.00123 0.00000 0.40552 41 A25 0.10971 -0.00898 0.00000 0.42187 42 A26 0.00107 0.01341 0.00558 0.54162 43 A27 0.04288 -0.00996 0.000001000.00000 44 A28 0.10971 0.00898 0.000001000.00000 45 A29 0.00107 -0.01341 0.000001000.00000 46 A30 0.04288 0.00996 0.000001000.00000 47 D1 0.01663 0.21474 0.000001000.00000 48 D2 0.00000 0.21775 0.000001000.00000 49 D3 0.00420 0.21046 0.000001000.00000 50 D4 0.00000 0.21172 0.000001000.00000 51 D5 -0.01663 0.21474 0.000001000.00000 52 D6 -0.01243 0.20744 0.000001000.00000 53 D7 0.01243 0.20744 0.000001000.00000 54 D8 -0.00420 0.21046 0.000001000.00000 55 D9 0.00000 0.20317 0.000001000.00000 56 D10 -0.00637 -0.08942 0.000001000.00000 57 D11 -0.00489 -0.09052 0.000001000.00000 58 D12 0.16343 -0.08334 0.000001000.00000 59 D13 0.16491 -0.08444 0.000001000.00000 60 D14 0.05467 -0.09675 0.000001000.00000 61 D15 0.05616 -0.09784 0.000001000.00000 62 D16 -0.05467 -0.09675 0.000001000.00000 63 D17 -0.05616 -0.09784 0.000001000.00000 64 D18 -0.16343 -0.08334 0.000001000.00000 65 D19 -0.16491 -0.08444 0.000001000.00000 66 D20 0.00637 -0.08942 0.000001000.00000 67 D21 0.00489 -0.09052 0.000001000.00000 68 D22 0.00489 -0.09052 0.000001000.00000 69 D23 -0.16491 -0.08444 0.000001000.00000 70 D24 0.00637 -0.08942 0.000001000.00000 71 D25 -0.16343 -0.08334 0.000001000.00000 72 D26 -0.00489 -0.09052 0.000001000.00000 73 D27 0.16491 -0.08444 0.000001000.00000 74 D28 -0.00637 -0.08942 0.000001000.00000 75 D29 0.16343 -0.08334 0.000001000.00000 76 D30 -0.05616 -0.09784 0.000001000.00000 77 D31 -0.05467 -0.09675 0.000001000.00000 78 D32 0.05616 -0.09784 0.000001000.00000 79 D33 0.05467 -0.09675 0.000001000.00000 80 D34 0.00000 0.20317 0.000001000.00000 81 D35 0.00420 0.21046 0.000001000.00000 82 D36 -0.01243 0.20744 0.000001000.00000 83 D37 -0.00420 0.21046 0.000001000.00000 84 D38 0.00000 0.21775 0.000001000.00000 85 D39 -0.01663 0.21474 0.000001000.00000 86 D40 0.01243 0.20744 0.000001000.00000 87 D41 0.01663 0.21474 0.000001000.00000 88 D42 0.00000 0.21172 0.000001000.00000 RFO step: Lambda0=5.887027029D-03 Lambda=-2.21933002D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01183114 RMS(Int)= 0.00009402 Iteration 2 RMS(Cart)= 0.00008863 RMS(Int)= 0.00001213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03085 -0.00001 0.00000 0.00001 0.00001 2.03085 R2 2.03025 -0.00007 0.00000 -0.00037 -0.00037 2.02988 R3 3.96326 0.00335 0.00000 0.01834 0.01781 3.98107 R4 2.61652 -0.00114 0.00000 -0.00262 -0.00213 2.61439 R5 2.03025 -0.00007 0.00000 -0.00037 -0.00037 2.02988 R6 2.03085 -0.00001 0.00000 0.00001 0.00001 2.03085 R7 2.61652 -0.00114 0.00000 -0.00255 -0.00213 2.61439 R8 2.03536 -0.00063 0.00000 0.00084 0.00084 2.03620 R9 2.61652 -0.00114 0.00000 -0.00262 -0.00213 2.61439 R10 2.03536 -0.00063 0.00000 0.00084 0.00084 2.03620 R11 2.61652 -0.00114 0.00000 -0.00255 -0.00213 2.61439 R12 2.03085 -0.00001 0.00000 0.00001 0.00001 2.03085 R13 2.03025 -0.00007 0.00000 -0.00037 -0.00037 2.02988 R14 2.03085 -0.00001 0.00000 0.00001 0.00001 2.03085 R15 2.03025 -0.00007 0.00000 -0.00037 -0.00037 2.02988 R16 3.96326 0.00335 0.00000 0.01834 0.01781 3.98107 A1 1.99677 0.00009 0.00000 -0.00006 -0.00006 1.99671 A2 1.61486 -0.00061 0.00000 -0.00390 -0.00486 1.61000 A3 2.06770 0.00013 0.00000 0.00335 0.00327 2.07097 A4 1.76172 0.00062 0.00000 0.00091 0.00162 1.76333 A5 2.08638 -0.00023 0.00000 -0.00373 -0.00363 2.08275 A6 1.81251 0.00001 0.00000 0.00383 0.00398 1.81649 A7 1.76172 0.00062 0.00000 0.00113 0.00162 1.76333 A8 1.61486 -0.00061 0.00000 -0.00420 -0.00486 1.61000 A9 1.81251 0.00001 0.00000 0.00403 0.00398 1.81649 A10 1.99677 0.00009 0.00000 -0.00009 -0.00006 1.99671 A11 2.08638 -0.00023 0.00000 -0.00397 -0.00363 2.08275 A12 2.06770 0.00013 0.00000 0.00355 0.00327 2.07097 A13 2.05214 -0.00060 0.00000 0.00241 0.00307 2.05520 A14 2.10823 0.00122 0.00000 0.00122 -0.00023 2.10800 A15 2.05214 -0.00060 0.00000 0.00230 0.00307 2.05520 A16 2.05214 -0.00060 0.00000 0.00230 0.00307 2.05520 A17 2.10823 0.00122 0.00000 0.00122 -0.00023 2.10800 A18 2.05214 -0.00060 0.00000 0.00241 0.00307 2.05520 A19 2.06770 0.00013 0.00000 0.00335 0.00327 2.07097 A20 2.08638 -0.00023 0.00000 -0.00373 -0.00363 2.08275 A21 1.99677 0.00009 0.00000 -0.00006 -0.00006 1.99671 A22 2.06770 0.00013 0.00000 0.00355 0.00327 2.07097 A23 2.08638 -0.00023 0.00000 -0.00397 -0.00363 2.08275 A24 1.99677 0.00009 0.00000 -0.00009 -0.00006 1.99671 A25 1.81251 0.00001 0.00000 0.00383 0.00398 1.81649 A26 1.61486 -0.00061 0.00000 -0.00390 -0.00486 1.61000 A27 1.76172 0.00062 0.00000 0.00091 0.00162 1.76333 A28 1.81251 0.00001 0.00000 0.00403 0.00398 1.81649 A29 1.61486 -0.00061 0.00000 -0.00420 -0.00486 1.61000 A30 1.76172 0.00062 0.00000 0.00113 0.00162 1.76333 D1 2.01505 0.00003 0.00000 0.00148 -0.00098 2.01407 D2 0.00000 0.00000 0.00000 0.00239 0.00000 0.00000 D3 -2.09708 0.00005 0.00000 -0.00081 -0.00268 -2.09977 D4 0.00000 0.00000 0.00000 0.00233 0.00000 0.00000 D5 -2.01505 -0.00003 0.00000 0.00324 0.00098 -2.01407 D6 2.17105 0.00002 0.00000 0.00004 -0.00170 2.16934 D7 -2.17105 -0.00002 0.00000 0.00452 0.00170 -2.16934 D8 2.09708 -0.00005 0.00000 0.00544 0.00268 2.09977 D9 0.00000 0.00000 0.00000 0.00223 0.00000 0.00000 D10 -2.91087 -0.00007 0.00000 0.02331 0.02311 -2.88777 D11 0.63520 0.00003 0.00000 0.00658 0.00590 0.64110 D12 -0.32860 -0.00007 0.00000 0.02247 0.02230 -0.30630 D13 -3.06571 0.00003 0.00000 0.00573 0.00510 -3.06061 D14 1.61514 0.00060 0.00000 0.02448 0.02535 1.64049 D15 -1.12197 0.00070 0.00000 0.00775 0.00814 -1.11383 D16 -1.61514 -0.00060 0.00000 -0.02661 -0.02535 -1.64049 D17 1.12197 -0.00070 0.00000 -0.00990 -0.00814 1.11383 D18 0.32860 0.00007 0.00000 -0.02430 -0.02230 0.30630 D19 3.06571 -0.00003 0.00000 -0.00759 -0.00510 3.06061 D20 2.91087 0.00007 0.00000 -0.02528 -0.02311 2.88777 D21 -0.63520 -0.00003 0.00000 -0.00857 -0.00590 -0.64110 D22 0.63520 0.00003 0.00000 0.00658 0.00590 0.64110 D23 -3.06571 0.00003 0.00000 0.00573 0.00510 -3.06061 D24 -2.91087 -0.00007 0.00000 0.02331 0.02311 -2.88777 D25 -0.32860 -0.00007 0.00000 0.02247 0.02230 -0.30630 D26 -0.63520 -0.00003 0.00000 -0.00857 -0.00590 -0.64110 D27 3.06571 -0.00003 0.00000 -0.00759 -0.00510 3.06061 D28 2.91087 0.00007 0.00000 -0.02528 -0.02311 2.88777 D29 0.32860 0.00007 0.00000 -0.02430 -0.02230 0.30630 D30 -1.12197 0.00070 0.00000 0.00775 0.00814 -1.11383 D31 1.61514 0.00060 0.00000 0.02448 0.02535 1.64049 D32 1.12197 -0.00070 0.00000 -0.00990 -0.00814 1.11383 D33 -1.61514 -0.00060 0.00000 -0.02661 -0.02535 -1.64049 D34 0.00000 0.00000 0.00000 0.00223 0.00000 0.00000 D35 2.09708 -0.00005 0.00000 0.00544 0.00268 2.09977 D36 -2.17105 -0.00002 0.00000 0.00452 0.00170 -2.16934 D37 -2.09708 0.00005 0.00000 -0.00081 -0.00268 -2.09977 D38 0.00000 0.00000 0.00000 0.00239 0.00000 0.00000 D39 2.01505 0.00003 0.00000 0.00148 -0.00098 2.01407 D40 2.17105 0.00002 0.00000 0.00004 -0.00170 2.16934 D41 -2.01505 -0.00003 0.00000 0.00324 0.00098 -2.01407 D42 0.00000 0.00000 0.00000 0.00233 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003354 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.056744 0.001800 NO RMS Displacement 0.011556 0.001200 NO Predicted change in Energy=-1.100112D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147531 -0.250319 0.030491 2 1 0 -0.046613 0.075863 1.035904 3 1 0 1.144211 -0.050013 -0.316409 4 6 0 -0.900647 1.382587 -0.789922 5 1 0 -0.108501 1.901528 -1.296913 6 1 0 -1.136703 1.774063 0.182686 7 6 0 -1.910209 0.795876 -1.531914 8 1 0 -1.728644 0.626206 -2.580377 9 6 0 -0.527184 -1.358673 -0.449414 10 1 0 -0.160077 -1.817389 -1.352653 11 6 0 -2.892545 0.039836 -0.917570 12 1 0 -3.252244 0.347963 0.047114 13 1 0 -3.621766 -0.466787 -1.522056 14 6 0 -1.844367 -1.593071 -0.097157 15 1 0 -2.162154 -1.350237 0.900332 16 1 0 -2.369054 -2.418328 -0.541553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074682 0.000000 3 H 1.074167 1.806283 0.000000 4 C 2.106689 2.402196 2.541260 0.000000 5 H 2.541260 2.962924 2.517774 1.074167 0.000000 6 H 2.402196 2.190927 2.962924 1.074682 1.806283 7 C 2.787460 3.253475 3.394475 1.383473 2.126933 8 H 3.332411 4.026114 3.719693 2.112681 2.428701 9 C 1.383473 2.120145 2.126933 2.787460 3.394475 10 H 2.112681 3.049997 2.428701 3.332411 3.719693 11 C 3.197667 3.452056 4.082262 2.405604 3.370564 12 H 3.452056 3.365683 4.429374 2.702053 3.755409 13 H 4.082262 4.429374 4.933744 3.370564 4.242952 14 C 2.405604 2.702053 3.370564 3.197667 4.082262 15 H 2.702053 2.554928 3.755409 3.452056 4.429374 16 H 3.370564 3.755409 4.242952 4.082262 4.933744 6 7 8 9 10 6 H 0.000000 7 C 2.120145 0.000000 8 H 3.049997 1.077509 0.000000 9 C 3.253475 2.779685 3.150278 0.000000 10 H 4.026114 3.150278 3.152596 1.077509 0.000000 11 C 2.702053 1.383473 2.112681 2.787460 3.332411 12 H 2.554928 2.120145 3.049997 3.253475 4.026114 13 H 3.755409 2.126933 2.428701 3.394475 3.719693 14 C 3.452056 2.787460 3.332411 1.383473 2.112681 15 H 3.365683 3.253475 4.026114 2.120145 3.049997 16 H 4.429374 3.394475 3.719693 2.126933 2.428701 11 12 13 14 15 11 C 0.000000 12 H 1.074682 0.000000 13 H 1.074167 1.806283 0.000000 14 C 2.106689 2.402196 2.541260 0.000000 15 H 2.402196 2.190927 2.962924 1.074682 0.000000 16 H 2.541260 2.962924 2.517774 1.074167 1.806283 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.202802 1.053345 0.179063 2 1 0 -1.277464 1.095464 1.250321 3 1 0 -2.121476 1.258887 -0.338262 4 6 0 -1.202802 -1.053345 0.179063 5 1 0 -2.121476 -1.258887 -0.338262 6 1 0 -1.277464 -1.095464 1.250321 7 6 0 0.000000 -1.389842 -0.415945 8 1 0 0.000000 -1.576298 -1.477200 9 6 0 0.000000 1.389842 -0.415945 10 1 0 0.000000 1.576298 -1.477200 11 6 0 1.202802 -1.053345 0.179063 12 1 0 1.277464 -1.095464 1.250321 13 1 0 2.121476 -1.258887 -0.338262 14 6 0 1.202802 1.053345 0.179063 15 1 0 1.277464 1.095464 1.250321 16 1 0 2.121476 1.258887 -0.338262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5524405 3.8084408 2.4063623 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4837553358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602557578 A.U. after 9 cycles Convg = 0.5796D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002632959 -0.002104033 0.000087771 2 1 -0.000548243 0.000350739 -0.000374709 3 1 0.000313076 -0.000094254 0.000282318 4 6 -0.000327499 0.002507924 -0.002229393 5 1 -0.000024033 0.000430912 0.000018461 6 1 0.000138930 -0.000719775 0.000163145 7 6 0.000149013 -0.000385146 0.001726127 8 1 0.000220447 -0.000440204 0.001190578 9 6 -0.000890742 0.001234638 0.000912306 10 1 -0.000689604 0.000977522 0.000478277 11 6 -0.002000751 0.001379974 -0.002336621 12 1 0.000599423 -0.000409354 0.000192655 13 1 -0.000391021 0.000183523 -0.000005057 14 6 0.000959707 -0.003231983 -0.000019457 15 1 -0.000087750 0.000661160 -0.000345198 16 1 -0.000053912 -0.000341643 0.000258800 ------------------------------------------------------------------- Cartesian Forces: Max 0.003231983 RMS 0.001100102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002433497 RMS 0.000590175 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 Eigenvalues --- 0.00585 0.01375 0.01377 0.01995 0.03335 Eigenvalues --- 0.03982 0.04173 0.05305 0.05318 0.06152 Eigenvalues --- 0.06189 0.06449 0.06691 0.06767 0.07155 Eigenvalues --- 0.07874 0.08225 0.08228 0.08295 0.08662 Eigenvalues --- 0.09925 0.10021 0.14842 0.14872 0.16040 Eigenvalues --- 0.16109 0.19270 0.31181 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34447 Eigenvalues --- 0.34497 0.34598 0.38554 0.39932 0.40572 Eigenvalues --- 0.42172 0.504611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00303 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00303 0.00000 -0.00303 0.00000 R11 R12 R13 R14 R15 1 0.00303 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00120 0.01339 -0.00912 -0.00994 A5 A6 A7 A8 A9 1 0.01080 -0.00883 0.00994 -0.01339 0.00883 A10 A11 A12 A13 A14 1 -0.00120 -0.01080 0.00912 0.00469 0.00000 A15 A16 A17 A18 A19 1 -0.00469 -0.00469 0.00000 0.00469 -0.00912 A20 A21 A22 A23 A24 1 0.01080 0.00120 0.00912 -0.01080 -0.00120 A25 A26 A27 A28 A29 1 -0.00883 0.01339 -0.00994 0.00883 -0.01339 A30 D1 D2 D3 D4 1 0.00994 0.21481 0.21783 0.21078 0.21179 D5 D6 D7 D8 D9 1 0.21481 0.20775 0.20775 0.21078 0.20372 D10 D11 D12 D13 D14 1 -0.08898 -0.08999 -0.08310 -0.08410 -0.09640 D15 D16 D17 D18 D19 1 -0.09741 -0.09640 -0.09741 -0.08310 -0.08410 D20 D21 D22 D23 D24 1 -0.08898 -0.08999 -0.08999 -0.08410 -0.08898 D25 D26 D27 D28 D29 1 -0.08310 -0.08999 -0.08410 -0.08898 -0.08310 D30 D31 D32 D33 D34 1 -0.09741 -0.09640 -0.09741 -0.09640 0.20372 D35 D36 D37 D38 D39 1 0.21078 0.20775 0.21078 0.21783 0.21481 D40 D41 D42 1 0.20775 0.21481 0.21179 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00302 0.00000 0.00000 0.00585 2 R2 -0.00411 0.00000 -0.00060 0.01375 3 R3 0.58296 0.00000 0.00000 0.01377 4 R4 -0.05305 -0.00303 0.00000 0.01995 5 R5 -0.00411 0.00000 -0.00068 0.03335 6 R6 -0.00302 0.00000 0.00000 0.03982 7 R7 -0.05305 0.00303 0.00000 0.04173 8 R8 0.00000 0.00000 0.00000 0.05305 9 R9 0.05305 -0.00303 0.00000 0.05318 10 R10 0.00000 0.00000 0.00058 0.06152 11 R11 0.05305 0.00303 0.00000 0.06189 12 R12 0.00302 0.00000 0.00000 0.06449 13 R13 0.00411 0.00000 0.00000 0.06691 14 R14 0.00302 0.00000 0.00000 0.06767 15 R15 0.00411 0.00000 0.00034 0.07155 16 R16 -0.58296 0.00000 0.00000 0.07874 17 A1 0.02220 0.00120 0.00000 0.08225 18 A2 -0.00071 0.01339 -0.00033 0.08228 19 A3 0.01658 -0.00912 0.00000 0.08295 20 A4 -0.04316 -0.00994 0.00000 0.08662 21 A5 0.04574 0.01080 0.00000 0.09925 22 A6 -0.10985 -0.00883 -0.00015 0.10021 23 A7 -0.04316 0.00994 0.00000 0.14842 24 A8 -0.00071 -0.01339 0.00000 0.14872 25 A9 -0.10985 0.00883 0.00143 0.16040 26 A10 0.02220 -0.00120 0.00000 0.16109 27 A11 0.04574 -0.01080 0.00000 0.19270 28 A12 0.01658 0.00912 0.00217 0.31181 29 A13 0.00667 0.00469 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00667 -0.00469 0.00000 0.34436 32 A16 0.00667 -0.00469 0.00000 0.34441 33 A17 0.00000 0.00000 0.00000 0.34441 34 A18 -0.00667 0.00469 0.00000 0.34441 35 A19 -0.01658 -0.00912 -0.00042 0.34447 36 A20 -0.04574 0.01080 0.00005 0.34497 37 A21 -0.02220 0.00120 0.00000 0.34598 38 A22 -0.01658 0.00912 0.00000 0.38554 39 A23 -0.04574 -0.01080 -0.00346 0.39932 40 A24 -0.02220 -0.00120 0.00000 0.40572 41 A25 0.10985 -0.00883 0.00000 0.42172 42 A26 0.00071 0.01339 -0.00322 0.50461 43 A27 0.04316 -0.00994 0.000001000.00000 44 A28 0.10985 0.00883 0.000001000.00000 45 A29 0.00071 -0.01339 0.000001000.00000 46 A30 0.04316 0.00994 0.000001000.00000 47 D1 0.01678 0.21481 0.000001000.00000 48 D2 0.00000 0.21783 0.000001000.00000 49 D3 0.00393 0.21078 0.000001000.00000 50 D4 0.00000 0.21179 0.000001000.00000 51 D5 -0.01678 0.21481 0.000001000.00000 52 D6 -0.01285 0.20775 0.000001000.00000 53 D7 0.01285 0.20775 0.000001000.00000 54 D8 -0.00393 0.21078 0.000001000.00000 55 D9 0.00000 0.20372 0.000001000.00000 56 D10 -0.00654 -0.08898 0.000001000.00000 57 D11 -0.00511 -0.08999 0.000001000.00000 58 D12 0.16322 -0.08310 0.000001000.00000 59 D13 0.16465 -0.08410 0.000001000.00000 60 D14 0.05459 -0.09640 0.000001000.00000 61 D15 0.05603 -0.09741 0.000001000.00000 62 D16 -0.05459 -0.09640 0.000001000.00000 63 D17 -0.05603 -0.09741 0.000001000.00000 64 D18 -0.16322 -0.08310 0.000001000.00000 65 D19 -0.16465 -0.08410 0.000001000.00000 66 D20 0.00654 -0.08898 0.000001000.00000 67 D21 0.00511 -0.08999 0.000001000.00000 68 D22 0.00511 -0.08999 0.000001000.00000 69 D23 -0.16465 -0.08410 0.000001000.00000 70 D24 0.00654 -0.08898 0.000001000.00000 71 D25 -0.16322 -0.08310 0.000001000.00000 72 D26 -0.00511 -0.08999 0.000001000.00000 73 D27 0.16465 -0.08410 0.000001000.00000 74 D28 -0.00654 -0.08898 0.000001000.00000 75 D29 0.16322 -0.08310 0.000001000.00000 76 D30 -0.05603 -0.09741 0.000001000.00000 77 D31 -0.05459 -0.09640 0.000001000.00000 78 D32 0.05603 -0.09741 0.000001000.00000 79 D33 0.05459 -0.09640 0.000001000.00000 80 D34 0.00000 0.20372 0.000001000.00000 81 D35 0.00393 0.21078 0.000001000.00000 82 D36 -0.01285 0.20775 0.000001000.00000 83 D37 -0.00393 0.21078 0.000001000.00000 84 D38 0.00000 0.21783 0.000001000.00000 85 D39 -0.01678 0.21481 0.000001000.00000 86 D40 0.01285 0.20775 0.000001000.00000 87 D41 0.01678 0.21481 0.000001000.00000 88 D42 0.00000 0.21179 0.000001000.00000 RFO step: Lambda0=5.850086592D-03 Lambda=-1.26781205D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00443353 RMS(Int)= 0.00002993 Iteration 2 RMS(Cart)= 0.00003158 RMS(Int)= 0.00001616 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03085 -0.00015 0.00000 -0.00058 -0.00058 2.03028 R2 2.02988 0.00018 0.00000 0.00042 0.00042 2.03030 R3 3.98107 0.00164 0.00000 0.00851 0.00809 3.98916 R4 2.61439 0.00009 0.00000 0.00007 0.00047 2.61486 R5 2.02988 0.00018 0.00000 0.00042 0.00042 2.03030 R6 2.03085 -0.00015 0.00000 -0.00058 -0.00058 2.03028 R7 2.61439 0.00009 0.00000 0.00013 0.00047 2.61486 R8 2.03620 -0.00105 0.00000 -0.00185 -0.00185 2.03434 R9 2.61439 0.00009 0.00000 0.00007 0.00047 2.61486 R10 2.03620 -0.00105 0.00000 -0.00185 -0.00185 2.03434 R11 2.61439 0.00009 0.00000 0.00013 0.00047 2.61486 R12 2.03085 -0.00015 0.00000 -0.00058 -0.00058 2.03028 R13 2.02988 0.00018 0.00000 0.00042 0.00042 2.03030 R14 2.03085 -0.00015 0.00000 -0.00058 -0.00058 2.03028 R15 2.02988 0.00018 0.00000 0.00042 0.00042 2.03030 R16 3.98107 0.00164 0.00000 0.00851 0.00809 3.98916 A1 1.99671 0.00000 0.00000 0.00111 0.00110 1.99781 A2 1.61000 -0.00027 0.00000 -0.00398 -0.00478 1.60522 A3 2.07097 0.00000 0.00000 0.00075 0.00065 2.07162 A4 1.76333 0.00047 0.00000 -0.00030 0.00027 1.76360 A5 2.08275 0.00021 0.00000 0.00302 0.00309 2.08584 A6 1.81649 -0.00059 0.00000 -0.00487 -0.00472 1.81177 A7 1.76333 0.00047 0.00000 -0.00012 0.00027 1.76360 A8 1.61000 -0.00027 0.00000 -0.00423 -0.00478 1.60522 A9 1.81649 -0.00059 0.00000 -0.00471 -0.00472 1.81177 A10 1.99671 0.00000 0.00000 0.00109 0.00110 1.99781 A11 2.08275 0.00021 0.00000 0.00283 0.00309 2.08584 A12 2.07097 0.00000 0.00000 0.00091 0.00065 2.07162 A13 2.05520 -0.00117 0.00000 -0.00228 -0.00175 2.05345 A14 2.10800 0.00243 0.00000 0.01039 0.00920 2.11720 A15 2.05520 -0.00117 0.00000 -0.00236 -0.00175 2.05345 A16 2.05520 -0.00117 0.00000 -0.00236 -0.00175 2.05345 A17 2.10800 0.00243 0.00000 0.01039 0.00920 2.11720 A18 2.05520 -0.00117 0.00000 -0.00228 -0.00175 2.05345 A19 2.07097 0.00000 0.00000 0.00075 0.00065 2.07162 A20 2.08275 0.00021 0.00000 0.00302 0.00309 2.08584 A21 1.99671 0.00000 0.00000 0.00111 0.00110 1.99781 A22 2.07097 0.00000 0.00000 0.00091 0.00065 2.07162 A23 2.08275 0.00021 0.00000 0.00283 0.00309 2.08584 A24 1.99671 0.00000 0.00000 0.00109 0.00110 1.99781 A25 1.81649 -0.00059 0.00000 -0.00487 -0.00472 1.81177 A26 1.61000 -0.00027 0.00000 -0.00398 -0.00478 1.60522 A27 1.76333 0.00047 0.00000 -0.00030 0.00027 1.76360 A28 1.81649 -0.00059 0.00000 -0.00471 -0.00472 1.81177 A29 1.61000 -0.00027 0.00000 -0.00423 -0.00478 1.60522 A30 1.76333 0.00047 0.00000 -0.00012 0.00027 1.76360 D1 2.01407 0.00000 0.00000 0.00208 0.00005 2.01413 D2 0.00000 0.00000 0.00000 0.00197 0.00000 0.00000 D3 -2.09977 0.00020 0.00000 0.00324 0.00168 -2.09809 D4 0.00000 0.00000 0.00000 0.00191 0.00000 0.00000 D5 -2.01407 0.00000 0.00000 0.00180 -0.00005 -2.01413 D6 2.16934 0.00020 0.00000 0.00307 0.00163 2.17097 D7 -2.16934 -0.00020 0.00000 0.00068 -0.00163 -2.17097 D8 2.09977 -0.00020 0.00000 0.00057 -0.00168 2.09809 D9 0.00000 0.00000 0.00000 0.00184 0.00000 0.00000 D10 -2.88777 -0.00052 0.00000 0.00350 0.00334 -2.88443 D11 0.64110 -0.00051 0.00000 -0.01234 -0.01292 0.62819 D12 -0.30630 -0.00012 0.00000 0.01324 0.01311 -0.29318 D13 -3.06061 -0.00011 0.00000 -0.00260 -0.00314 -3.06375 D14 1.64049 0.00016 0.00000 0.01092 0.01164 1.65213 D15 -1.11383 0.00017 0.00000 -0.00492 -0.00461 -1.11844 D16 -1.64049 -0.00016 0.00000 -0.01266 -0.01164 -1.65213 D17 1.11383 -0.00017 0.00000 0.00316 0.00461 1.11844 D18 0.30630 0.00012 0.00000 -0.01474 -0.01311 0.29318 D19 3.06061 0.00011 0.00000 0.00108 0.00314 3.06375 D20 2.88777 0.00052 0.00000 -0.00510 -0.00334 2.88443 D21 -0.64110 0.00051 0.00000 0.01072 0.01292 -0.62819 D22 0.64110 -0.00051 0.00000 -0.01234 -0.01292 0.62819 D23 -3.06061 -0.00011 0.00000 -0.00260 -0.00314 -3.06375 D24 -2.88777 -0.00052 0.00000 0.00350 0.00334 -2.88443 D25 -0.30630 -0.00012 0.00000 0.01324 0.01311 -0.29318 D26 -0.64110 0.00051 0.00000 0.01072 0.01292 -0.62819 D27 3.06061 0.00011 0.00000 0.00108 0.00314 3.06375 D28 2.88777 0.00052 0.00000 -0.00510 -0.00334 2.88443 D29 0.30630 0.00012 0.00000 -0.01474 -0.01311 0.29318 D30 -1.11383 0.00017 0.00000 -0.00492 -0.00461 -1.11844 D31 1.64049 0.00016 0.00000 0.01092 0.01164 1.65213 D32 1.11383 -0.00017 0.00000 0.00316 0.00461 1.11844 D33 -1.64049 -0.00016 0.00000 -0.01266 -0.01164 -1.65213 D34 0.00000 0.00000 0.00000 0.00184 0.00000 0.00000 D35 2.09977 -0.00020 0.00000 0.00057 -0.00168 2.09809 D36 -2.16934 -0.00020 0.00000 0.00068 -0.00163 -2.17097 D37 -2.09977 0.00020 0.00000 0.00324 0.00168 -2.09809 D38 0.00000 0.00000 0.00000 0.00197 0.00000 0.00000 D39 2.01407 0.00000 0.00000 0.00208 0.00005 2.01413 D40 2.16934 0.00020 0.00000 0.00307 0.00163 2.17097 D41 -2.01407 0.00000 0.00000 0.00180 -0.00005 -2.01413 D42 0.00000 0.00000 0.00000 0.00191 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002433 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.012305 0.001800 NO RMS Displacement 0.003964 0.001200 NO Predicted change in Energy=-6.236899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151289 -0.250019 0.031785 2 1 0 -0.044286 0.080811 1.035074 3 1 0 1.148025 -0.050623 -0.316163 4 6 0 -0.899019 1.386206 -0.790296 5 1 0 -0.107141 1.904742 -1.298587 6 1 0 -1.131390 1.774359 0.184192 7 6 0 -1.908928 0.793561 -1.527551 8 1 0 -1.731984 0.630830 -2.576895 9 6 0 -0.530014 -1.354584 -0.448269 10 1 0 -0.159546 -1.818796 -1.346141 11 6 0 -2.896461 0.039717 -0.918299 12 1 0 -3.254622 0.343075 0.048128 13 1 0 -3.625094 -0.466733 -1.524031 14 6 0 -1.846153 -1.596508 -0.096219 15 1 0 -2.167518 -1.350474 0.899009 16 1 0 -2.369928 -2.422098 -0.541606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074377 0.000000 3 H 1.074388 1.806854 0.000000 4 C 2.110970 2.401375 2.545520 0.000000 5 H 2.545520 2.962541 2.522708 1.074388 0.000000 6 H 2.401375 2.184926 2.962541 1.074377 1.806854 7 C 2.786589 3.248376 3.394859 1.383723 2.129221 8 H 3.335839 4.024570 3.724210 2.111010 2.428381 9 C 1.383723 2.120518 2.129221 2.786589 3.394859 10 H 2.111010 3.048274 2.428381 3.335839 3.724210 11 C 3.205524 3.457204 4.090061 2.412300 3.376868 12 H 3.457204 3.368843 4.435201 2.709233 3.762855 13 H 4.090061 4.435201 4.941130 3.376868 4.248613 14 C 2.412300 2.709233 3.376868 3.205524 4.090061 15 H 2.709233 2.564216 3.762855 3.457204 4.435201 16 H 3.376868 3.762855 4.248613 4.090061 4.941130 6 7 8 9 10 6 H 0.000000 7 C 2.120518 0.000000 8 H 3.048274 1.076528 0.000000 9 C 3.248376 2.771422 3.149231 0.000000 10 H 4.024570 3.149231 3.160377 1.076528 0.000000 11 C 2.709233 1.383723 2.111010 2.786589 3.335839 12 H 2.564216 2.120518 3.048274 3.248376 4.024570 13 H 3.762855 2.129221 2.428381 3.394859 3.724210 14 C 3.457204 2.786589 3.335839 1.383723 2.111010 15 H 3.368843 3.248376 4.024570 2.120518 3.048274 16 H 4.435201 3.394859 3.724210 2.129221 2.428381 11 12 13 14 15 11 C 0.000000 12 H 1.074377 0.000000 13 H 1.074388 1.806854 0.000000 14 C 2.110970 2.401375 2.545520 0.000000 15 H 2.401375 2.184926 2.962541 1.074377 0.000000 16 H 2.545520 2.962541 2.522708 1.074388 1.806854 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.206150 1.055485 0.178265 2 1 0 -1.282108 1.092463 1.249316 3 1 0 -2.124306 1.261354 -0.340307 4 6 0 -1.206150 -1.055485 0.178265 5 1 0 -2.124306 -1.261354 -0.340307 6 1 0 -1.282108 -1.092463 1.249316 7 6 0 0.000000 -1.385711 -0.414055 8 1 0 0.000000 -1.580189 -1.472871 9 6 0 0.000000 1.385711 -0.414055 10 1 0 0.000000 1.580189 -1.472871 11 6 0 1.206150 -1.055485 0.178265 12 1 0 1.282108 -1.092463 1.249316 13 1 0 2.124306 -1.261354 -0.340307 14 6 0 1.206150 1.055485 0.178265 15 1 0 1.282108 1.092463 1.249316 16 1 0 2.124306 1.261354 -0.340307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5360194 3.8117944 2.4012371 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3571749057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602620758 A.U. after 8 cycles Convg = 0.7263D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000854472 -0.002306487 -0.000092786 2 1 -0.000371643 0.000241617 -0.000117032 3 1 0.000015719 -0.000453979 0.000235925 4 6 -0.001311628 0.001067978 -0.001788203 5 1 -0.000433645 0.000246065 -0.000115794 6 1 0.000044073 -0.000406006 0.000208351 7 6 -0.001162159 0.001631224 0.000975923 8 1 0.000637156 -0.000994776 0.000521644 9 6 0.000293211 -0.000636029 0.002115047 10 1 -0.000647728 0.001006884 -0.000484040 11 6 -0.000343128 0.001720851 -0.001726138 12 1 0.000340628 -0.000206096 0.000227355 13 1 -0.000056289 0.000500443 -0.000091612 14 6 0.001822973 -0.001653615 -0.000030721 15 1 -0.000075087 0.000441527 -0.000098027 16 1 0.000393075 -0.000199601 0.000260108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002306487 RMS 0.000905843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002296256 RMS 0.000482655 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 10 11 12 13 14 15 Eigenvalues --- 0.00587 0.00637 0.01384 0.01981 0.02792 Eigenvalues --- 0.03992 0.04127 0.05290 0.05330 0.06195 Eigenvalues --- 0.06219 0.06436 0.06660 0.06757 0.07176 Eigenvalues --- 0.07867 0.08132 0.08207 0.08288 0.08668 Eigenvalues --- 0.09890 0.10086 0.14945 0.14970 0.16034 Eigenvalues --- 0.17748 0.19283 0.30048 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34467 Eigenvalues --- 0.34508 0.34598 0.38534 0.38972 0.40587 Eigenvalues --- 0.42193 0.487561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00302 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00302 0.00000 -0.00302 0.00000 R11 R12 R13 R14 R15 1 0.00302 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00120 0.01346 -0.00929 -0.01002 A5 A6 A7 A8 A9 1 0.01089 -0.00878 0.01002 -0.01346 0.00878 A10 A11 A12 A13 A14 1 -0.00120 -0.01089 0.00929 0.00446 0.00000 A15 A16 A17 A18 A19 1 -0.00446 -0.00446 0.00000 0.00446 -0.00929 A20 A21 A22 A23 A24 1 0.01089 0.00120 0.00929 -0.01089 -0.00120 A25 A26 A27 A28 A29 1 -0.00878 0.01346 -0.01002 0.00878 -0.01346 A30 D1 D2 D3 D4 1 0.01002 0.21481 0.21786 0.21063 0.21176 D5 D6 D7 D8 D9 1 0.21481 0.20758 0.20758 0.21063 0.20340 D10 D11 D12 D13 D14 1 -0.08915 -0.09006 -0.08331 -0.08422 -0.09670 D15 D16 D17 D18 D19 1 -0.09761 -0.09670 -0.09761 -0.08331 -0.08422 D20 D21 D22 D23 D24 1 -0.08915 -0.09006 -0.09006 -0.08422 -0.08915 D25 D26 D27 D28 D29 1 -0.08331 -0.09006 -0.08422 -0.08915 -0.08331 D30 D31 D32 D33 D34 1 -0.09761 -0.09670 -0.09761 -0.09670 0.20340 D35 D36 D37 D38 D39 1 0.21063 0.20758 0.21063 0.21786 0.21481 D40 D41 D42 1 0.20758 0.21481 0.21176 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00302 0.00000 0.00000 0.00587 2 R2 -0.00411 0.00000 0.00077 0.00637 3 R3 0.58312 0.00000 0.00000 0.01384 4 R4 -0.05304 -0.00302 0.00000 0.01981 5 R5 -0.00411 0.00000 -0.00079 0.02792 6 R6 -0.00302 0.00000 0.00000 0.03992 7 R7 -0.05304 0.00302 0.00000 0.04127 8 R8 0.00000 0.00000 0.00000 0.05290 9 R9 0.05304 -0.00302 0.00000 0.05330 10 R10 0.00000 0.00000 -0.00021 0.06195 11 R11 0.05304 0.00302 0.00000 0.06219 12 R12 0.00302 0.00000 0.00000 0.06436 13 R13 0.00411 0.00000 0.00000 0.06660 14 R14 0.00302 0.00000 0.00000 0.06757 15 R15 0.00411 0.00000 -0.00001 0.07176 16 R16 -0.58312 0.00000 0.00000 0.07867 17 A1 0.02177 0.00120 -0.00028 0.08132 18 A2 -0.00045 0.01346 0.00000 0.08207 19 A3 0.01583 -0.00929 0.00000 0.08288 20 A4 -0.04317 -0.01002 0.00000 0.08668 21 A5 0.04532 0.01089 0.00000 0.09890 22 A6 -0.10983 -0.00878 0.00045 0.10086 23 A7 -0.04317 0.01002 0.00000 0.14945 24 A8 -0.00045 -0.01346 0.00000 0.14970 25 A9 -0.10983 0.00878 0.00000 0.16034 26 A10 0.02177 -0.00120 -0.00170 0.17748 27 A11 0.04532 -0.01089 0.00000 0.19283 28 A12 0.01583 0.00929 0.00137 0.30048 29 A13 0.00672 0.00446 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00672 -0.00446 0.00000 0.34436 32 A16 0.00672 -0.00446 0.00000 0.34441 33 A17 0.00000 0.00000 0.00000 0.34441 34 A18 -0.00672 0.00446 0.00000 0.34441 35 A19 -0.01583 -0.00929 0.00013 0.34467 36 A20 -0.04532 0.01089 -0.00022 0.34508 37 A21 -0.02177 0.00120 0.00000 0.34598 38 A22 -0.01583 0.00929 0.00000 0.38534 39 A23 -0.04532 -0.01089 -0.00058 0.38972 40 A24 -0.02177 -0.00120 0.00000 0.40587 41 A25 0.10983 -0.00878 0.00000 0.42193 42 A26 0.00045 0.01346 -0.00371 0.48756 43 A27 0.04317 -0.01002 0.000001000.00000 44 A28 0.10983 0.00878 0.000001000.00000 45 A29 0.00045 -0.01346 0.000001000.00000 46 A30 0.04317 0.01002 0.000001000.00000 47 D1 0.01661 0.21481 0.000001000.00000 48 D2 0.00000 0.21786 0.000001000.00000 49 D3 0.00368 0.21063 0.000001000.00000 50 D4 0.00000 0.21176 0.000001000.00000 51 D5 -0.01661 0.21481 0.000001000.00000 52 D6 -0.01293 0.20758 0.000001000.00000 53 D7 0.01293 0.20758 0.000001000.00000 54 D8 -0.00368 0.21063 0.000001000.00000 55 D9 0.00000 0.20340 0.000001000.00000 56 D10 -0.00673 -0.08915 0.000001000.00000 57 D11 -0.00536 -0.09006 0.000001000.00000 58 D12 0.16340 -0.08331 0.000001000.00000 59 D13 0.16477 -0.08422 0.000001000.00000 60 D14 0.05417 -0.09670 0.000001000.00000 61 D15 0.05554 -0.09761 0.000001000.00000 62 D16 -0.05417 -0.09670 0.000001000.00000 63 D17 -0.05554 -0.09761 0.000001000.00000 64 D18 -0.16340 -0.08331 0.000001000.00000 65 D19 -0.16477 -0.08422 0.000001000.00000 66 D20 0.00673 -0.08915 0.000001000.00000 67 D21 0.00536 -0.09006 0.000001000.00000 68 D22 0.00536 -0.09006 0.000001000.00000 69 D23 -0.16477 -0.08422 0.000001000.00000 70 D24 0.00673 -0.08915 0.000001000.00000 71 D25 -0.16340 -0.08331 0.000001000.00000 72 D26 -0.00536 -0.09006 0.000001000.00000 73 D27 0.16477 -0.08422 0.000001000.00000 74 D28 -0.00673 -0.08915 0.000001000.00000 75 D29 0.16340 -0.08331 0.000001000.00000 76 D30 -0.05554 -0.09761 0.000001000.00000 77 D31 -0.05417 -0.09670 0.000001000.00000 78 D32 0.05554 -0.09761 0.000001000.00000 79 D33 0.05417 -0.09670 0.000001000.00000 80 D34 0.00000 0.20340 0.000001000.00000 81 D35 0.00368 0.21063 0.000001000.00000 82 D36 -0.01293 0.20758 0.000001000.00000 83 D37 -0.00368 0.21063 0.000001000.00000 84 D38 0.00000 0.21786 0.000001000.00000 85 D39 -0.01661 0.21481 0.000001000.00000 86 D40 0.01293 0.20758 0.000001000.00000 87 D41 0.01661 0.21481 0.000001000.00000 88 D42 0.00000 0.21176 0.000001000.00000 RFO step: Lambda0=5.865691133D-03 Lambda=-1.68939760D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.966 Iteration 1 RMS(Cart)= 0.03694456 RMS(Int)= 0.00057404 Iteration 2 RMS(Cart)= 0.00072084 RMS(Int)= 0.00016905 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00016905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03028 0.00003 0.00000 -0.00027 -0.00027 2.03001 R2 2.03030 -0.00015 0.00000 -0.00130 -0.00130 2.02900 R3 3.98916 0.00230 0.00000 0.04938 0.06123 4.05038 R4 2.61486 -0.00121 0.00000 -0.00495 -0.01723 2.59762 R5 2.03030 -0.00015 0.00000 -0.00130 -0.00130 2.02900 R6 2.03028 0.00003 0.00000 -0.00027 -0.00027 2.03001 R7 2.61486 -0.00121 0.00000 -0.00662 -0.01723 2.59762 R8 2.03434 -0.00025 0.00000 0.00147 0.00092 2.03527 R9 2.61486 -0.00121 0.00000 -0.00495 -0.01723 2.59762 R10 2.03434 -0.00025 0.00000 0.00147 0.00092 2.03527 R11 2.61486 -0.00121 0.00000 -0.00662 -0.01723 2.59762 R12 2.03028 0.00003 0.00000 -0.00027 -0.00027 2.03001 R13 2.03030 -0.00015 0.00000 -0.00130 -0.00130 2.02900 R14 2.03028 0.00003 0.00000 -0.00027 -0.00027 2.03001 R15 2.03030 -0.00015 0.00000 -0.00130 -0.00130 2.02900 R16 3.98916 0.00230 0.00000 0.04938 0.06123 4.05038 A1 1.99781 0.00010 0.00000 0.00452 0.00442 2.00224 A2 1.60522 -0.00031 0.00000 -0.01359 0.01029 1.61551 A3 2.07162 0.00002 0.00000 0.00673 0.00867 2.08029 A4 1.76360 0.00033 0.00000 -0.00029 -0.01827 1.74533 A5 2.08584 -0.00017 0.00000 -0.00236 -0.00474 2.08110 A6 1.81177 0.00006 0.00000 -0.00273 -0.00660 1.80518 A7 1.76360 0.00033 0.00000 -0.00582 -0.01827 1.74533 A8 1.60522 -0.00031 0.00000 -0.00617 0.01029 1.61551 A9 1.81177 0.00006 0.00000 -0.00758 -0.00660 1.80518 A10 1.99781 0.00010 0.00000 0.00518 0.00442 2.00224 A11 2.08584 -0.00017 0.00000 0.00365 -0.00474 2.08110 A12 2.07162 0.00002 0.00000 0.00160 0.00867 2.08029 A13 2.05345 -0.00023 0.00000 0.00486 -0.01325 2.04020 A14 2.11720 0.00033 0.00000 -0.00198 0.03364 2.15084 A15 2.05345 -0.00023 0.00000 0.00732 -0.01325 2.04020 A16 2.05345 -0.00023 0.00000 0.00732 -0.01325 2.04020 A17 2.11720 0.00033 0.00000 -0.00198 0.03364 2.15084 A18 2.05345 -0.00023 0.00000 0.00486 -0.01325 2.04020 A19 2.07162 0.00002 0.00000 0.00673 0.00867 2.08029 A20 2.08584 -0.00017 0.00000 -0.00236 -0.00474 2.08110 A21 1.99781 0.00010 0.00000 0.00452 0.00442 2.00224 A22 2.07162 0.00002 0.00000 0.00160 0.00867 2.08029 A23 2.08584 -0.00017 0.00000 0.00365 -0.00474 2.08110 A24 1.99781 0.00010 0.00000 0.00518 0.00442 2.00224 A25 1.81177 0.00006 0.00000 -0.00273 -0.00660 1.80518 A26 1.60522 -0.00031 0.00000 -0.01359 0.01029 1.61551 A27 1.76360 0.00033 0.00000 -0.00029 -0.01827 1.74533 A28 1.81177 0.00006 0.00000 -0.00758 -0.00660 1.80518 A29 1.60522 -0.00031 0.00000 -0.00617 0.01029 1.61551 A30 1.76360 0.00033 0.00000 -0.00582 -0.01827 1.74533 D1 2.01413 0.00008 0.00000 -0.05695 0.00443 2.01856 D2 0.00000 0.00000 0.00000 -0.06008 0.00000 0.00000 D3 -2.09809 0.00006 0.00000 -0.05849 -0.01096 -2.10904 D4 0.00000 0.00000 0.00000 -0.05840 0.00000 0.00000 D5 -2.01413 -0.00008 0.00000 -0.06152 -0.00443 -2.01856 D6 2.17097 -0.00002 0.00000 -0.05994 -0.01539 2.15558 D7 -2.17097 0.00002 0.00000 -0.05455 0.01539 -2.15558 D8 2.09809 -0.00006 0.00000 -0.05768 0.01096 2.10904 D9 0.00000 0.00000 0.00000 -0.05609 0.00000 0.00000 D10 -2.88443 -0.00046 0.00000 0.03134 0.03585 -2.84858 D11 0.62819 0.00000 0.00000 -0.00052 0.01667 0.64486 D12 -0.29318 -0.00052 0.00000 0.05028 0.05401 -0.23917 D13 -3.06375 -0.00006 0.00000 0.01843 0.03483 -3.02893 D14 1.65213 -0.00014 0.00000 0.04684 0.02454 1.67668 D15 -1.11844 0.00032 0.00000 0.01498 0.00536 -1.11307 D16 -1.65213 0.00014 0.00000 0.00649 -0.02454 -1.67668 D17 1.11844 -0.00032 0.00000 0.03885 -0.00536 1.11307 D18 0.29318 0.00052 0.00000 -0.00433 -0.05401 0.23917 D19 3.06375 0.00006 0.00000 0.02802 -0.03483 3.02893 D20 2.88443 0.00046 0.00000 0.01783 -0.03585 2.84858 D21 -0.62819 0.00000 0.00000 0.05019 -0.01667 -0.64486 D22 0.62819 0.00000 0.00000 -0.00052 0.01667 0.64486 D23 -3.06375 -0.00006 0.00000 0.01843 0.03483 -3.02893 D24 -2.88443 -0.00046 0.00000 0.03134 0.03585 -2.84858 D25 -0.29318 -0.00052 0.00000 0.05028 0.05401 -0.23917 D26 -0.62819 0.00000 0.00000 0.05019 -0.01667 -0.64486 D27 3.06375 0.00006 0.00000 0.02802 -0.03483 3.02893 D28 2.88443 0.00046 0.00000 0.01783 -0.03585 2.84858 D29 0.29318 0.00052 0.00000 -0.00433 -0.05401 0.23917 D30 -1.11844 0.00032 0.00000 0.01498 0.00536 -1.11307 D31 1.65213 -0.00014 0.00000 0.04684 0.02454 1.67668 D32 1.11844 -0.00032 0.00000 0.03885 -0.00536 1.11307 D33 -1.65213 0.00014 0.00000 0.00649 -0.02454 -1.67668 D34 0.00000 0.00000 0.00000 -0.05609 0.00000 0.00000 D35 2.09809 -0.00006 0.00000 -0.05768 0.01096 2.10904 D36 -2.17097 0.00002 0.00000 -0.05455 0.01539 -2.15558 D37 -2.09809 0.00006 0.00000 -0.05849 -0.01096 -2.10904 D38 0.00000 0.00000 0.00000 -0.06008 0.00000 0.00000 D39 2.01413 0.00008 0.00000 -0.05695 0.00443 2.01856 D40 2.17097 -0.00002 0.00000 -0.05994 -0.01539 2.15558 D41 -2.01413 -0.00008 0.00000 -0.06152 -0.00443 -2.01856 D42 0.00000 0.00000 0.00000 -0.05840 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002296 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.100375 0.001800 NO RMS Displacement 0.033809 0.001200 NO Predicted change in Energy= 1.111950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168665 -0.268405 0.014590 2 1 0 0.003151 0.069011 1.020939 3 1 0 1.151730 -0.070774 -0.369279 4 6 0 -0.897764 1.392934 -0.820109 5 1 0 -0.100230 1.879594 -1.349194 6 1 0 -1.111063 1.804792 0.148839 7 6 0 -1.910597 0.796543 -1.532865 8 1 0 -1.743049 0.648145 -2.586369 9 6 0 -0.526497 -1.359681 -0.449524 10 1 0 -0.148107 -1.836540 -1.338001 11 6 0 -2.900526 0.042859 -0.948453 12 1 0 -3.287193 0.337848 0.009384 13 1 0 -3.599968 -0.479602 -1.573470 14 6 0 -1.834097 -1.618480 -0.113755 15 1 0 -2.172980 -1.397932 0.881484 16 1 0 -2.348008 -2.429970 -0.593556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074236 0.000000 3 H 1.073699 1.808723 0.000000 4 C 2.143371 2.440056 2.558537 0.000000 5 H 2.558537 2.984363 2.516262 1.073699 0.000000 6 H 2.440056 2.239412 2.984363 1.074236 1.808723 7 C 2.802153 3.273170 3.388808 1.374603 2.117585 8 H 3.355548 4.049355 3.716460 2.094968 2.397066 9 C 1.374603 2.117534 2.117585 2.802153 3.388808 10 H 2.094968 3.036215 2.397066 3.355548 3.716460 11 C 3.231759 3.508636 4.095013 2.418724 3.372810 12 H 3.508636 3.452807 4.473745 2.740554 3.792024 13 H 4.095013 4.473745 4.918927 3.372810 4.226615 14 C 2.418724 2.740554 3.372810 3.231759 4.095013 15 H 2.740554 2.628101 3.792024 3.508636 4.473745 16 H 3.372810 3.792024 4.226615 4.095013 4.918927 6 7 8 9 10 6 H 0.000000 7 C 2.117534 0.000000 8 H 3.036215 1.077017 0.000000 9 C 3.273170 2.781845 3.174503 0.000000 10 H 4.049355 3.174503 3.205608 1.077017 0.000000 11 C 2.740554 1.374603 2.094968 2.802153 3.355548 12 H 2.628101 2.117534 3.036215 3.273170 4.049355 13 H 3.792024 2.117585 2.397066 3.388808 3.716460 14 C 3.508636 2.802153 3.355548 1.374603 2.094968 15 H 3.452807 3.273170 4.049355 2.117534 3.036215 16 H 4.473745 3.388808 3.716460 2.117585 2.397066 11 12 13 14 15 11 C 0.000000 12 H 1.074236 0.000000 13 H 1.073699 1.808723 0.000000 14 C 2.143371 2.440056 2.558537 0.000000 15 H 2.440056 2.239412 2.984363 1.074236 0.000000 16 H 2.558537 2.984363 2.516262 1.073699 1.808723 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.209362 1.071686 0.174264 2 1 0 -1.314051 1.119706 1.242308 3 1 0 -2.113307 1.258131 -0.374326 4 6 0 -1.209362 -1.071686 0.174264 5 1 0 -2.113307 -1.258131 -0.374326 6 1 0 -1.314051 -1.119706 1.242308 7 6 0 0.000000 -1.390923 -0.395881 8 1 0 0.000000 -1.602804 -1.451850 9 6 0 0.000000 1.390923 -0.395881 10 1 0 0.000000 1.602804 -1.451850 11 6 0 1.209362 -1.071686 0.174264 12 1 0 1.314051 -1.119706 1.242308 13 1 0 2.113307 -1.258131 -0.374326 14 6 0 1.209362 1.071686 0.174264 15 1 0 1.314051 1.119706 1.242308 16 1 0 2.113307 1.258131 -0.374326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358802 3.7595818 2.3688714 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9188794811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.601770019 A.U. after 9 cycles Convg = 0.9629D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002140461 0.004774409 0.003492846 2 1 -0.001435583 0.002130141 -0.000560637 3 1 0.000889635 -0.000837918 0.001297035 4 6 0.003409667 0.002797173 0.004486259 5 1 -0.000699749 0.001638108 0.000053017 6 1 0.001135429 -0.001875117 0.001451706 7 6 0.000021761 0.001003464 -0.010895145 8 1 0.001623252 -0.002441476 0.000352090 9 6 0.005007075 -0.006762922 -0.006993117 10 1 -0.001199994 0.001956724 -0.001857677 11 6 -0.004245671 -0.002363340 0.003995676 12 1 0.001184203 -0.001842239 0.001454832 13 1 -0.001259091 0.001261051 0.000017173 14 6 -0.005514877 -0.000386104 0.003002263 15 1 -0.001386810 0.002163020 -0.000557511 16 1 0.000330292 -0.001214974 0.001261190 ------------------------------------------------------------------- Cartesian Forces: Max 0.010895145 RMS 0.003080595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006777503 RMS 0.001769223 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 11 12 13 14 15 16 Eigenvalues --- 0.00581 0.01393 0.01445 0.01961 0.02967 Eigenvalues --- 0.04073 0.04089 0.05276 0.05350 0.05632 Eigenvalues --- 0.06226 0.06365 0.06627 0.06783 0.07210 Eigenvalues --- 0.07937 0.08212 0.08255 0.08417 0.08599 Eigenvalues --- 0.09791 0.09822 0.15105 0.15125 0.15892 Eigenvalues --- 0.17318 0.19394 0.29588 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34470 Eigenvalues --- 0.34507 0.34598 0.38557 0.38857 0.40718 Eigenvalues --- 0.42228 0.482221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00288 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00288 0.00000 -0.00288 0.00000 R11 R12 R13 R14 R15 1 0.00288 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00109 0.01346 -0.00916 -0.01029 A5 A6 A7 A8 A9 1 0.01082 -0.00857 0.01029 -0.01346 0.00857 A10 A11 A12 A13 A14 1 -0.00109 -0.01082 0.00916 0.00406 0.00000 A15 A16 A17 A18 A19 1 -0.00406 -0.00406 0.00000 0.00406 -0.00916 A20 A21 A22 A23 A24 1 0.01082 0.00109 0.00916 -0.01082 -0.00109 A25 A26 A27 A28 A29 1 -0.00857 0.01346 -0.01029 0.00857 -0.01346 A30 D1 D2 D3 D4 1 0.01029 0.21531 0.21796 0.21081 0.21265 D5 D6 D7 D8 D9 1 0.21531 0.20815 0.20815 0.21081 0.20365 D10 D11 D12 D13 D14 1 -0.08849 -0.08925 -0.08255 -0.08331 -0.09616 D15 D16 D17 D18 D19 1 -0.09691 -0.09616 -0.09691 -0.08255 -0.08331 D20 D21 D22 D23 D24 1 -0.08849 -0.08925 -0.08925 -0.08331 -0.08849 D25 D26 D27 D28 D29 1 -0.08255 -0.08925 -0.08331 -0.08849 -0.08255 D30 D31 D32 D33 D34 1 -0.09691 -0.09616 -0.09691 -0.09616 0.20365 D35 D36 D37 D38 D39 1 0.21081 0.20815 0.21081 0.21796 0.21531 D40 D41 D42 1 0.20815 0.21531 0.21265 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00302 0.00000 0.00000 0.00581 2 R2 -0.00411 0.00000 0.00000 0.01393 3 R3 0.58378 0.00000 0.00038 0.01445 4 R4 -0.05290 -0.00288 0.00000 0.01961 5 R5 -0.00411 0.00000 -0.00520 0.02967 6 R6 -0.00302 0.00000 0.00000 0.04073 7 R7 -0.05290 0.00288 0.00000 0.04089 8 R8 0.00000 0.00000 0.00000 0.05276 9 R9 0.05290 -0.00288 0.00000 0.05350 10 R10 0.00000 0.00000 0.00187 0.05632 11 R11 0.05290 0.00288 0.00000 0.06226 12 R12 0.00302 0.00000 0.00000 0.06365 13 R13 0.00411 0.00000 0.00000 0.06627 14 R14 0.00302 0.00000 0.00000 0.06783 15 R15 0.00411 0.00000 0.00170 0.07210 16 R16 -0.58378 0.00000 0.00000 0.07937 17 A1 0.02123 0.00109 0.00000 0.08212 18 A2 0.00187 0.01346 0.00000 0.08255 19 A3 0.01602 -0.00916 -0.00362 0.08417 20 A4 -0.04476 -0.01029 0.00000 0.08599 21 A5 0.04303 0.01082 0.00000 0.09791 22 A6 -0.11066 -0.00857 -0.00245 0.09822 23 A7 -0.04476 0.01029 0.00000 0.15105 24 A8 0.00187 -0.01346 0.00000 0.15125 25 A9 -0.11066 0.00857 0.00000 0.15892 26 A10 0.02123 -0.00109 -0.00655 0.17318 27 A11 0.04303 -0.01082 0.00000 0.19394 28 A12 0.01602 0.00916 -0.00036 0.29588 29 A13 0.00647 0.00406 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00647 -0.00406 0.00000 0.34436 32 A16 0.00647 -0.00406 0.00000 0.34441 33 A17 0.00000 0.00000 0.00000 0.34441 34 A18 -0.00647 0.00406 0.00000 0.34441 35 A19 -0.01602 -0.00916 0.00084 0.34470 36 A20 -0.04303 0.01082 -0.00013 0.34507 37 A21 -0.02123 0.00109 0.00000 0.34598 38 A22 -0.01602 0.00916 0.00000 0.38557 39 A23 -0.04303 -0.01082 -0.00378 0.38857 40 A24 -0.02123 -0.00109 0.00000 0.40718 41 A25 0.11066 -0.00857 0.00000 0.42228 42 A26 -0.00187 0.01346 0.01283 0.48222 43 A27 0.04476 -0.01029 0.000001000.00000 44 A28 0.11066 0.00857 0.000001000.00000 45 A29 -0.00187 -0.01346 0.000001000.00000 46 A30 0.04476 0.01029 0.000001000.00000 47 D1 0.01613 0.21531 0.000001000.00000 48 D2 0.00000 0.21796 0.000001000.00000 49 D3 0.00421 0.21081 0.000001000.00000 50 D4 0.00000 0.21265 0.000001000.00000 51 D5 -0.01613 0.21531 0.000001000.00000 52 D6 -0.01193 0.20815 0.000001000.00000 53 D7 0.01193 0.20815 0.000001000.00000 54 D8 -0.00421 0.21081 0.000001000.00000 55 D9 0.00000 0.20365 0.000001000.00000 56 D10 -0.00767 -0.08849 0.000001000.00000 57 D11 -0.00646 -0.08925 0.000001000.00000 58 D12 0.16337 -0.08255 0.000001000.00000 59 D13 0.16458 -0.08331 0.000001000.00000 60 D14 0.05243 -0.09616 0.000001000.00000 61 D15 0.05364 -0.09691 0.000001000.00000 62 D16 -0.05243 -0.09616 0.000001000.00000 63 D17 -0.05364 -0.09691 0.000001000.00000 64 D18 -0.16337 -0.08255 0.000001000.00000 65 D19 -0.16458 -0.08331 0.000001000.00000 66 D20 0.00767 -0.08849 0.000001000.00000 67 D21 0.00646 -0.08925 0.000001000.00000 68 D22 0.00646 -0.08925 0.000001000.00000 69 D23 -0.16458 -0.08331 0.000001000.00000 70 D24 0.00767 -0.08849 0.000001000.00000 71 D25 -0.16337 -0.08255 0.000001000.00000 72 D26 -0.00646 -0.08925 0.000001000.00000 73 D27 0.16458 -0.08331 0.000001000.00000 74 D28 -0.00767 -0.08849 0.000001000.00000 75 D29 0.16337 -0.08255 0.000001000.00000 76 D30 -0.05364 -0.09691 0.000001000.00000 77 D31 -0.05243 -0.09616 0.000001000.00000 78 D32 0.05364 -0.09691 0.000001000.00000 79 D33 0.05243 -0.09616 0.000001000.00000 80 D34 0.00000 0.20365 0.000001000.00000 81 D35 0.00421 0.21081 0.000001000.00000 82 D36 -0.01193 0.20815 0.000001000.00000 83 D37 -0.00421 0.21081 0.000001000.00000 84 D38 0.00000 0.21796 0.000001000.00000 85 D39 -0.01613 0.21531 0.000001000.00000 86 D40 0.01193 0.20815 0.000001000.00000 87 D41 0.01613 0.21531 0.000001000.00000 88 D42 0.00000 0.21265 0.000001000.00000 RFO step: Lambda0=5.809283280D-03 Lambda=-1.80347904D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02468959 RMS(Int)= 0.00040454 Iteration 2 RMS(Cart)= 0.00046520 RMS(Int)= 0.00005806 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 0.00037 0.00000 0.00022 0.00022 2.03023 R2 2.02900 0.00020 0.00000 0.00024 0.00024 2.02923 R3 4.05038 -0.00118 0.00000 -0.02037 -0.01964 4.03075 R4 2.59762 0.00678 0.00000 0.01335 0.01265 2.61028 R5 2.02900 0.00020 0.00000 0.00024 0.00024 2.02923 R6 2.03001 0.00037 0.00000 0.00022 0.00022 2.03023 R7 2.59762 0.00678 0.00000 0.01326 0.01265 2.61028 R8 2.03527 0.00024 0.00000 0.00042 0.00041 2.03568 R9 2.59762 0.00678 0.00000 0.01335 0.01265 2.61028 R10 2.03527 0.00024 0.00000 0.00042 0.00041 2.03568 R11 2.59762 0.00678 0.00000 0.01326 0.01265 2.61028 R12 2.03001 0.00037 0.00000 0.00022 0.00022 2.03023 R13 2.02900 0.00020 0.00000 0.00024 0.00024 2.02923 R14 2.03001 0.00037 0.00000 0.00022 0.00022 2.03023 R15 2.02900 0.00020 0.00000 0.00024 0.00024 2.02923 R16 4.05038 -0.00118 0.00000 -0.02037 -0.01964 4.03075 A1 2.00224 -0.00005 0.00000 -0.00027 -0.00021 2.00203 A2 1.61551 -0.00174 0.00000 -0.01695 -0.01555 1.59996 A3 2.08029 0.00041 0.00000 -0.00449 -0.00438 2.07591 A4 1.74533 0.00046 0.00000 0.01279 0.01181 1.75714 A5 2.08110 -0.00020 0.00000 0.00559 0.00540 2.08651 A6 1.80518 0.00088 0.00000 0.00149 0.00105 1.80623 A7 1.74533 0.00046 0.00000 0.01246 0.01181 1.75714 A8 1.61551 -0.00174 0.00000 -0.01652 -0.01555 1.59996 A9 1.80518 0.00088 0.00000 0.00122 0.00105 1.80623 A10 2.00224 -0.00005 0.00000 -0.00024 -0.00021 2.00203 A11 2.08110 -0.00020 0.00000 0.00593 0.00540 2.08651 A12 2.08029 0.00041 0.00000 -0.00478 -0.00438 2.07591 A13 2.04020 0.00173 0.00000 0.01603 0.01502 2.05522 A14 2.15084 -0.00359 0.00000 -0.03407 -0.03208 2.11876 A15 2.04020 0.00173 0.00000 0.01616 0.01502 2.05522 A16 2.04020 0.00173 0.00000 0.01616 0.01502 2.05522 A17 2.15084 -0.00359 0.00000 -0.03407 -0.03208 2.11876 A18 2.04020 0.00173 0.00000 0.01603 0.01502 2.05522 A19 2.08029 0.00041 0.00000 -0.00449 -0.00438 2.07591 A20 2.08110 -0.00020 0.00000 0.00559 0.00540 2.08651 A21 2.00224 -0.00005 0.00000 -0.00027 -0.00021 2.00203 A22 2.08029 0.00041 0.00000 -0.00478 -0.00438 2.07591 A23 2.08110 -0.00020 0.00000 0.00593 0.00540 2.08651 A24 2.00224 -0.00005 0.00000 -0.00024 -0.00021 2.00203 A25 1.80518 0.00088 0.00000 0.00149 0.00105 1.80623 A26 1.61551 -0.00174 0.00000 -0.01695 -0.01555 1.59996 A27 1.74533 0.00046 0.00000 0.01279 0.01181 1.75714 A28 1.80518 0.00088 0.00000 0.00122 0.00105 1.80623 A29 1.61551 -0.00174 0.00000 -0.01652 -0.01555 1.59996 A30 1.74533 0.00046 0.00000 0.01246 0.01181 1.75714 D1 2.01856 -0.00037 0.00000 -0.00564 -0.00212 2.01643 D2 0.00000 0.00000 0.00000 -0.00348 0.00000 0.00000 D3 -2.10904 -0.00008 0.00000 0.00632 0.00905 -2.10000 D4 0.00000 0.00000 0.00000 -0.00340 0.00000 0.00000 D5 -2.01856 0.00037 0.00000 -0.00124 0.00212 -2.01643 D6 2.15558 0.00029 0.00000 0.00856 0.01117 2.16676 D7 -2.15558 -0.00029 0.00000 -0.01521 -0.01117 -2.16676 D8 2.10904 0.00008 0.00000 -0.01305 -0.00905 2.10000 D9 0.00000 0.00000 0.00000 -0.00325 0.00000 0.00000 D10 -2.84858 -0.00156 0.00000 -0.03884 -0.03859 -2.88717 D11 0.64486 -0.00158 0.00000 -0.03651 -0.03551 0.60934 D12 -0.23917 -0.00124 0.00000 -0.03723 -0.03700 -0.27618 D13 -3.02893 -0.00127 0.00000 -0.03489 -0.03393 -3.06285 D14 1.67668 -0.00016 0.00000 -0.01789 -0.01915 1.65753 D15 -1.11307 -0.00019 0.00000 -0.01556 -0.01608 -1.12915 D16 -1.67668 0.00016 0.00000 0.02097 0.01915 -1.65753 D17 1.11307 0.00019 0.00000 0.01866 0.01608 1.12915 D18 0.23917 0.00124 0.00000 0.03987 0.03700 0.27618 D19 3.02893 0.00127 0.00000 0.03756 0.03393 3.06285 D20 2.84858 0.00156 0.00000 0.04167 0.03859 2.88717 D21 -0.64486 0.00158 0.00000 0.03936 0.03551 -0.60934 D22 0.64486 -0.00158 0.00000 -0.03651 -0.03551 0.60934 D23 -3.02893 -0.00127 0.00000 -0.03489 -0.03393 -3.06285 D24 -2.84858 -0.00156 0.00000 -0.03884 -0.03859 -2.88717 D25 -0.23917 -0.00124 0.00000 -0.03723 -0.03700 -0.27618 D26 -0.64486 0.00158 0.00000 0.03936 0.03551 -0.60934 D27 3.02893 0.00127 0.00000 0.03756 0.03393 3.06285 D28 2.84858 0.00156 0.00000 0.04167 0.03859 2.88717 D29 0.23917 0.00124 0.00000 0.03987 0.03700 0.27618 D30 -1.11307 -0.00019 0.00000 -0.01556 -0.01608 -1.12915 D31 1.67668 -0.00016 0.00000 -0.01789 -0.01915 1.65753 D32 1.11307 0.00019 0.00000 0.01866 0.01608 1.12915 D33 -1.67668 0.00016 0.00000 0.02097 0.01915 -1.65753 D34 0.00000 0.00000 0.00000 -0.00325 0.00000 0.00000 D35 2.10904 0.00008 0.00000 -0.01305 -0.00905 2.10000 D36 -2.15558 -0.00029 0.00000 -0.01521 -0.01117 -2.16676 D37 -2.10904 -0.00008 0.00000 0.00632 0.00905 -2.10000 D38 0.00000 0.00000 0.00000 -0.00348 0.00000 0.00000 D39 2.01856 -0.00037 0.00000 -0.00564 -0.00212 2.01643 D40 2.15558 0.00029 0.00000 0.00856 0.01117 2.16676 D41 -2.01856 0.00037 0.00000 -0.00124 0.00212 -2.01643 D42 0.00000 0.00000 0.00000 -0.00340 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006778 0.000450 NO RMS Force 0.001769 0.000300 NO Maximum Displacement 0.073057 0.001800 NO RMS Displacement 0.023331 0.001200 NO Predicted change in Energy=-9.265331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162847 -0.267906 0.009675 2 1 0 -0.035510 0.067390 1.010908 3 1 0 1.156321 -0.064220 -0.343342 4 6 0 -0.898411 1.385379 -0.820977 5 1 0 -0.102908 1.897473 -1.328946 6 1 0 -1.127945 1.769244 0.155853 7 6 0 -1.902504 0.786817 -1.556849 8 1 0 -1.726923 0.626230 -2.607477 9 6 0 -0.520618 -1.365957 -0.475241 10 1 0 -0.148688 -1.832428 -1.372186 11 6 0 -2.893226 0.040662 -0.948812 12 1 0 -3.248683 0.339641 0.019948 13 1 0 -3.617279 -0.471588 -1.554160 14 6 0 -1.831967 -1.612623 -0.118160 15 1 0 -2.156247 -1.362213 0.875003 16 1 0 -2.358050 -2.433281 -0.568556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074354 0.000000 3 H 1.073824 1.808804 0.000000 4 C 2.132980 2.416091 2.559570 0.000000 5 H 2.559570 2.971306 2.530872 1.073824 0.000000 6 H 2.416091 2.195641 2.971306 1.074354 1.808804 7 C 2.798591 3.255244 3.399010 1.381298 2.126980 8 H 3.349656 4.033099 3.730432 2.110526 2.426546 9 C 1.381298 2.120956 2.126980 2.798591 3.399010 10 H 2.110526 3.049795 2.426546 3.349656 3.730432 11 C 3.217685 3.465221 4.095903 2.409126 3.373147 12 H 3.465221 3.373515 4.438372 2.706381 3.760619 13 H 4.095903 4.438372 4.941587 3.373147 4.244287 14 C 2.409126 2.706381 3.373147 3.217685 4.095903 15 H 2.706381 2.561204 3.760619 3.465221 4.438372 16 H 3.373147 3.760619 4.244287 4.095903 4.941587 6 7 8 9 10 6 H 0.000000 7 C 2.120956 0.000000 8 H 3.049795 1.077236 0.000000 9 C 3.255244 2.777395 3.157596 0.000000 10 H 4.033099 3.157596 3.172029 1.077236 0.000000 11 C 2.706381 1.381298 2.110526 2.798591 3.349656 12 H 2.561204 2.120956 3.049795 3.255244 4.033099 13 H 3.760619 2.126980 2.426546 3.399010 3.730432 14 C 3.465221 2.798591 3.349656 1.381298 2.110526 15 H 3.373515 3.255244 4.033099 2.120956 3.049795 16 H 4.438372 3.399010 3.730432 2.126980 2.426546 11 12 13 14 15 11 C 0.000000 12 H 1.074354 0.000000 13 H 1.073824 1.808804 0.000000 14 C 2.132980 2.416091 2.559570 0.000000 15 H 2.416091 2.195641 2.971306 1.074354 0.000000 16 H 2.559570 2.971306 2.530872 1.073824 1.808804 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.204563 1.066490 0.179085 2 1 0 -1.280602 1.097821 1.250287 3 1 0 -2.122144 1.265436 -0.342034 4 6 0 -1.204563 -1.066490 0.179085 5 1 0 -2.122144 -1.265436 -0.342034 6 1 0 -1.280602 -1.097821 1.250287 7 6 0 0.000000 -1.388697 -0.415217 8 1 0 0.000000 -1.586014 -1.474227 9 6 0 0.000000 1.388697 -0.415217 10 1 0 0.000000 1.586014 -1.474227 11 6 0 1.204563 -1.066490 0.179085 12 1 0 1.280602 -1.097821 1.250287 13 1 0 2.122144 -1.265436 -0.342034 14 6 0 1.204563 1.066490 0.179085 15 1 0 1.280602 1.097821 1.250287 16 1 0 2.122144 1.265436 -0.342034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5432077 3.7689912 2.3875151 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0139560153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: 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) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602692587 A.U. after 9 cycles Convg = 0.9185D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000949047 0.000016600 -0.000703216 2 1 -0.000331868 0.000202488 -0.000269293 3 1 0.000436978 -0.000360317 0.000529409 4 6 0.000764483 0.000304124 -0.000847676 5 1 -0.000262445 0.000729280 -0.000018032 6 1 0.000092979 -0.000459361 0.000063236 7 6 -0.001283125 0.001902954 0.000005161 8 1 0.000697125 -0.001144002 0.001155585 9 6 0.000817915 -0.001370156 0.001649654 10 1 -0.000978214 0.001465930 -0.000155711 11 6 -0.000490445 -0.000541831 -0.000928096 12 1 0.000384543 -0.000262816 0.000081921 13 1 -0.000575106 0.000518514 -0.000038069 14 6 -0.000305880 -0.000829355 -0.000783637 15 1 -0.000040304 0.000399033 -0.000250609 16 1 0.000124317 -0.000571084 0.000509372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001902954 RMS 0.000731384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001173269 RMS 0.000380803 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 10 11 12 13 14 15 16 17 Eigenvalues --- 0.00584 0.01395 0.01560 0.01969 0.02553 Eigenvalues --- 0.03893 0.04014 0.04104 0.05279 0.05333 Eigenvalues --- 0.06251 0.06407 0.06607 0.06741 0.07287 Eigenvalues --- 0.07877 0.08203 0.08266 0.08281 0.08659 Eigenvalues --- 0.09644 0.09827 0.15026 0.15045 0.15939 Eigenvalues --- 0.17828 0.19228 0.28227 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34473 Eigenvalues --- 0.34502 0.34598 0.38189 0.38572 0.40593 Eigenvalues --- 0.42211 0.474151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00302 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00302 0.00000 -0.00302 0.00000 R11 R12 R13 R14 R15 1 0.00302 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00118 0.01354 -0.00932 -0.01014 A5 A6 A7 A8 A9 1 0.01089 -0.00886 0.01014 -0.01354 0.00886 A10 A11 A12 A13 A14 1 -0.00118 -0.01089 0.00932 0.00426 0.00000 A15 A16 A17 A18 A19 1 -0.00426 -0.00426 0.00000 0.00426 -0.00932 A20 A21 A22 A23 A24 1 0.01089 0.00118 0.00932 -0.01089 -0.00118 A25 A26 A27 A28 A29 1 -0.00886 0.01354 -0.01014 0.00886 -0.01354 A30 D1 D2 D3 D4 1 0.01014 0.21512 0.21810 0.21083 0.21214 D5 D6 D7 D8 D9 1 0.21512 0.20785 0.20785 0.21083 0.20356 D10 D11 D12 D13 D14 1 -0.08872 -0.08955 -0.08275 -0.08358 -0.09639 D15 D16 D17 D18 D19 1 -0.09722 -0.09639 -0.09722 -0.08275 -0.08358 D20 D21 D22 D23 D24 1 -0.08872 -0.08955 -0.08955 -0.08358 -0.08872 D25 D26 D27 D28 D29 1 -0.08275 -0.08955 -0.08358 -0.08872 -0.08275 D30 D31 D32 D33 D34 1 -0.09722 -0.09639 -0.09722 -0.09639 0.20356 D35 D36 D37 D38 D39 1 0.21083 0.20785 0.21083 0.21810 0.21512 D40 D41 D42 1 0.20785 0.21512 0.21214 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00302 0.00000 0.00000 0.00584 2 R2 -0.00411 0.00000 0.00000 0.01395 3 R3 0.58287 0.00000 0.00040 0.01560 4 R4 -0.05310 -0.00302 0.00000 0.01969 5 R5 -0.00411 0.00000 -0.00082 0.02553 6 R6 -0.00302 0.00000 -0.00021 0.03893 7 R7 -0.05310 0.00302 0.00000 0.04014 8 R8 0.00000 0.00000 0.00000 0.04104 9 R9 0.05310 -0.00302 0.00000 0.05279 10 R10 0.00000 0.00000 0.00000 0.05333 11 R11 0.05310 0.00302 0.00000 0.06251 12 R12 0.00302 0.00000 0.00000 0.06407 13 R13 0.00411 0.00000 0.00000 0.06607 14 R14 0.00302 0.00000 0.00000 0.06741 15 R15 0.00411 0.00000 0.00027 0.07287 16 R16 -0.58287 0.00000 0.00000 0.07877 17 A1 0.02102 0.00118 0.00000 0.08203 18 A2 -0.00021 0.01354 -0.00051 0.08266 19 A3 0.01483 -0.00932 0.00000 0.08281 20 A4 -0.04304 -0.01014 0.00000 0.08659 21 A5 0.04401 0.01089 -0.00016 0.09644 22 A6 -0.10994 -0.00886 0.00000 0.09827 23 A7 -0.04304 0.01014 0.00000 0.15026 24 A8 -0.00021 -0.01354 0.00000 0.15045 25 A9 -0.10994 0.00886 0.00000 0.15939 26 A10 0.02102 -0.00118 -0.00004 0.17828 27 A11 0.04401 -0.01089 0.00000 0.19228 28 A12 0.01483 0.00932 0.00207 0.28227 29 A13 0.00694 0.00426 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00694 -0.00426 0.00000 0.34436 32 A16 0.00694 -0.00426 0.00000 0.34441 33 A17 0.00000 0.00000 0.00000 0.34441 34 A18 -0.00694 0.00426 0.00000 0.34441 35 A19 -0.01483 -0.00932 -0.00032 0.34473 36 A20 -0.04401 0.01089 0.00011 0.34502 37 A21 -0.02102 0.00118 0.00000 0.34598 38 A22 -0.01483 0.00932 -0.00264 0.38189 39 A23 -0.04401 -0.01089 0.00000 0.38572 40 A24 -0.02102 -0.00118 0.00000 0.40593 41 A25 0.10994 -0.00886 0.00000 0.42211 42 A26 0.00021 0.01354 -0.00037 0.47415 43 A27 0.04304 -0.01014 0.000001000.00000 44 A28 0.10994 0.00886 0.000001000.00000 45 A29 0.00021 -0.01354 0.000001000.00000 46 A30 0.04304 0.01014 0.000001000.00000 47 D1 0.01623 0.21512 0.000001000.00000 48 D2 0.00000 0.21810 0.000001000.00000 49 D3 0.00373 0.21083 0.000001000.00000 50 D4 0.00000 0.21214 0.000001000.00000 51 D5 -0.01623 0.21512 0.000001000.00000 52 D6 -0.01250 0.20785 0.000001000.00000 53 D7 0.01250 0.20785 0.000001000.00000 54 D8 -0.00373 0.21083 0.000001000.00000 55 D9 0.00000 0.20356 0.000001000.00000 56 D10 -0.00695 -0.08872 0.000001000.00000 57 D11 -0.00560 -0.08955 0.000001000.00000 58 D12 0.16381 -0.08275 0.000001000.00000 59 D13 0.16517 -0.08358 0.000001000.00000 60 D14 0.05443 -0.09639 0.000001000.00000 61 D15 0.05578 -0.09722 0.000001000.00000 62 D16 -0.05443 -0.09639 0.000001000.00000 63 D17 -0.05578 -0.09722 0.000001000.00000 64 D18 -0.16381 -0.08275 0.000001000.00000 65 D19 -0.16517 -0.08358 0.000001000.00000 66 D20 0.00695 -0.08872 0.000001000.00000 67 D21 0.00560 -0.08955 0.000001000.00000 68 D22 0.00560 -0.08955 0.000001000.00000 69 D23 -0.16517 -0.08358 0.000001000.00000 70 D24 0.00695 -0.08872 0.000001000.00000 71 D25 -0.16381 -0.08275 0.000001000.00000 72 D26 -0.00560 -0.08955 0.000001000.00000 73 D27 0.16517 -0.08358 0.000001000.00000 74 D28 -0.00695 -0.08872 0.000001000.00000 75 D29 0.16381 -0.08275 0.000001000.00000 76 D30 -0.05578 -0.09722 0.000001000.00000 77 D31 -0.05443 -0.09639 0.000001000.00000 78 D32 0.05578 -0.09722 0.000001000.00000 79 D33 0.05443 -0.09639 0.000001000.00000 80 D34 0.00000 0.20356 0.000001000.00000 81 D35 0.00373 0.21083 0.000001000.00000 82 D36 -0.01250 0.20785 0.000001000.00000 83 D37 -0.00373 0.21083 0.000001000.00000 84 D38 0.00000 0.21810 0.000001000.00000 85 D39 -0.01623 0.21512 0.000001000.00000 86 D40 0.01250 0.20785 0.000001000.00000 87 D41 0.01623 0.21512 0.000001000.00000 88 D42 0.00000 0.21214 0.000001000.00000 RFO step: Lambda0=5.836948848D-03 Lambda=-7.64872841D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00397289 RMS(Int)= 0.00001172 Iteration 2 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03023 -0.00013 0.00000 -0.00058 -0.00058 2.02965 R2 2.02923 0.00016 0.00000 0.00037 0.00037 2.02960 R3 4.03075 0.00068 0.00000 0.00411 0.00382 4.03457 R4 2.61028 0.00041 0.00000 0.00080 0.00107 2.61134 R5 2.02923 0.00016 0.00000 0.00037 0.00037 2.02960 R6 2.03023 -0.00013 0.00000 -0.00058 -0.00058 2.02965 R7 2.61028 0.00041 0.00000 0.00083 0.00107 2.61134 R8 2.03568 -0.00084 0.00000 -0.00167 -0.00167 2.03401 R9 2.61028 0.00041 0.00000 0.00080 0.00107 2.61134 R10 2.03568 -0.00084 0.00000 -0.00167 -0.00167 2.03401 R11 2.61028 0.00041 0.00000 0.00083 0.00107 2.61134 R12 2.03023 -0.00013 0.00000 -0.00058 -0.00058 2.02965 R13 2.02923 0.00016 0.00000 0.00037 0.00037 2.02960 R14 2.03023 -0.00013 0.00000 -0.00058 -0.00058 2.02965 R15 2.02923 0.00016 0.00000 0.00037 0.00037 2.02960 R16 4.03075 0.00068 0.00000 0.00411 0.00382 4.03457 A1 2.00203 -0.00003 0.00000 0.00074 0.00074 2.00277 A2 1.59996 -0.00025 0.00000 -0.00221 -0.00275 1.59722 A3 2.07591 -0.00006 0.00000 -0.00109 -0.00115 2.07476 A4 1.75714 0.00050 0.00000 0.00112 0.00151 1.75865 A5 2.08651 0.00003 0.00000 0.00240 0.00246 2.08897 A6 1.80623 -0.00014 0.00000 -0.00306 -0.00297 1.80326 A7 1.75714 0.00050 0.00000 0.00124 0.00151 1.75865 A8 1.59996 -0.00025 0.00000 -0.00237 -0.00275 1.59722 A9 1.80623 -0.00014 0.00000 -0.00295 -0.00297 1.80326 A10 2.00203 -0.00003 0.00000 0.00073 0.00074 2.00277 A11 2.08651 0.00003 0.00000 0.00227 0.00246 2.08897 A12 2.07591 -0.00006 0.00000 -0.00098 -0.00115 2.07476 A13 2.05522 -0.00064 0.00000 -0.00119 -0.00079 2.05443 A14 2.11876 0.00117 0.00000 0.00186 0.00106 2.11981 A15 2.05522 -0.00064 0.00000 -0.00124 -0.00079 2.05443 A16 2.05522 -0.00064 0.00000 -0.00124 -0.00079 2.05443 A17 2.11876 0.00117 0.00000 0.00186 0.00106 2.11981 A18 2.05522 -0.00064 0.00000 -0.00119 -0.00079 2.05443 A19 2.07591 -0.00006 0.00000 -0.00109 -0.00115 2.07476 A20 2.08651 0.00003 0.00000 0.00240 0.00246 2.08897 A21 2.00203 -0.00003 0.00000 0.00074 0.00074 2.00277 A22 2.07591 -0.00006 0.00000 -0.00098 -0.00115 2.07476 A23 2.08651 0.00003 0.00000 0.00227 0.00246 2.08897 A24 2.00203 -0.00003 0.00000 0.00073 0.00074 2.00277 A25 1.80623 -0.00014 0.00000 -0.00306 -0.00297 1.80326 A26 1.59996 -0.00025 0.00000 -0.00221 -0.00275 1.59722 A27 1.75714 0.00050 0.00000 0.00112 0.00151 1.75865 A28 1.80623 -0.00014 0.00000 -0.00295 -0.00297 1.80326 A29 1.59996 -0.00025 0.00000 -0.00237 -0.00275 1.59722 A30 1.75714 0.00050 0.00000 0.00124 0.00151 1.75865 D1 2.01643 -0.00003 0.00000 0.00170 0.00033 2.01677 D2 0.00000 0.00000 0.00000 0.00133 0.00000 0.00000 D3 -2.10000 0.00016 0.00000 0.00357 0.00251 -2.09749 D4 0.00000 0.00000 0.00000 0.00130 0.00000 0.00000 D5 -2.01643 0.00003 0.00000 0.00092 -0.00033 -2.01677 D6 2.16676 0.00019 0.00000 0.00316 0.00218 2.16893 D7 -2.16676 -0.00019 0.00000 -0.00062 -0.00218 -2.16893 D8 2.10000 -0.00016 0.00000 -0.00099 -0.00251 2.09749 D9 0.00000 0.00000 0.00000 0.00124 0.00000 0.00000 D10 -2.88717 -0.00053 0.00000 -0.01273 -0.01283 -2.90000 D11 0.60934 -0.00005 0.00000 -0.01067 -0.01104 0.59830 D12 -0.27618 -0.00066 0.00000 -0.00828 -0.00836 -0.28454 D13 -3.06285 -0.00018 0.00000 -0.00622 -0.00657 -3.06942 D14 1.65753 -0.00013 0.00000 -0.00789 -0.00740 1.65012 D15 -1.12915 0.00035 0.00000 -0.00583 -0.00561 -1.13476 D16 -1.65753 0.00013 0.00000 0.00671 0.00740 -1.65012 D17 1.12915 -0.00035 0.00000 0.00464 0.00561 1.13476 D18 0.27618 0.00066 0.00000 0.00727 0.00836 0.28454 D19 3.06285 0.00018 0.00000 0.00520 0.00657 3.06942 D20 2.88717 0.00053 0.00000 0.01165 0.01283 2.90000 D21 -0.60934 0.00005 0.00000 0.00958 0.01104 -0.59830 D22 0.60934 -0.00005 0.00000 -0.01067 -0.01104 0.59830 D23 -3.06285 -0.00018 0.00000 -0.00622 -0.00657 -3.06942 D24 -2.88717 -0.00053 0.00000 -0.01273 -0.01283 -2.90000 D25 -0.27618 -0.00066 0.00000 -0.00828 -0.00836 -0.28454 D26 -0.60934 0.00005 0.00000 0.00958 0.01104 -0.59830 D27 3.06285 0.00018 0.00000 0.00520 0.00657 3.06942 D28 2.88717 0.00053 0.00000 0.01165 0.01283 2.90000 D29 0.27618 0.00066 0.00000 0.00727 0.00836 0.28454 D30 -1.12915 0.00035 0.00000 -0.00583 -0.00561 -1.13476 D31 1.65753 -0.00013 0.00000 -0.00789 -0.00740 1.65012 D32 1.12915 -0.00035 0.00000 0.00464 0.00561 1.13476 D33 -1.65753 0.00013 0.00000 0.00671 0.00740 -1.65012 D34 0.00000 0.00000 0.00000 0.00124 0.00000 0.00000 D35 2.10000 -0.00016 0.00000 -0.00099 -0.00251 2.09749 D36 -2.16676 -0.00019 0.00000 -0.00062 -0.00218 -2.16893 D37 -2.10000 0.00016 0.00000 0.00357 0.00251 -2.09749 D38 0.00000 0.00000 0.00000 0.00133 0.00000 0.00000 D39 2.01643 -0.00003 0.00000 0.00170 0.00033 2.01677 D40 2.16676 0.00019 0.00000 0.00316 0.00218 2.16893 D41 -2.01643 0.00003 0.00000 0.00092 -0.00033 -2.01677 D42 0.00000 0.00000 0.00000 0.00130 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001173 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.017751 0.001800 NO RMS Displacement 0.004183 0.001200 NO Predicted change in Energy=-3.788506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163948 -0.268093 0.010494 2 1 0 -0.038864 0.067494 1.010407 3 1 0 1.158722 -0.064018 -0.339217 4 6 0 -0.898317 1.386760 -0.820946 5 1 0 -0.103138 1.901774 -1.326881 6 1 0 -1.129365 1.766334 0.156867 7 6 0 -1.900759 0.784232 -1.556893 8 1 0 -1.720762 0.616836 -2.604801 9 6 0 -0.521714 -1.364117 -0.477508 10 1 0 -0.153860 -1.824167 -1.378379 11 6 0 -2.894541 0.041093 -0.948871 12 1 0 -3.245555 0.339797 0.021253 13 1 0 -3.621351 -0.469876 -1.552342 14 6 0 -1.832275 -1.613760 -0.117431 15 1 0 -2.155054 -1.359043 0.874793 16 1 0 -2.359491 -2.435669 -0.564678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074047 0.000000 3 H 1.074021 1.809142 0.000000 4 C 2.135004 2.415156 2.562856 0.000000 5 H 2.562856 2.971806 2.536161 1.074021 0.000000 6 H 2.415156 2.191753 2.971806 1.074047 1.809142 7 C 2.797697 3.251368 3.400395 1.381864 2.129142 8 H 3.342903 4.024958 3.726642 2.109819 2.429167 9 C 1.381864 2.120506 2.129142 2.797697 3.400395 10 H 2.109819 3.049246 2.429167 3.342903 3.726642 11 C 3.220300 3.463287 4.100203 2.410828 3.375938 12 H 3.463287 3.366814 4.437416 2.704618 3.759259 13 H 4.100203 4.437416 4.948282 3.375938 4.248928 14 C 2.410828 2.704618 3.375938 3.220300 4.100203 15 H 2.704618 2.555711 3.759259 3.463287 4.437416 16 H 3.375938 3.759259 4.248928 4.100203 4.948282 6 7 8 9 10 6 H 0.000000 7 C 2.120506 0.000000 8 H 3.049246 1.076350 0.000000 9 C 3.251368 2.771686 3.144403 0.000000 10 H 4.024958 3.144403 3.149252 1.076350 0.000000 11 C 2.704618 1.381864 2.109819 2.797697 3.342903 12 H 2.555711 2.120506 3.049246 3.251368 4.024958 13 H 3.759259 2.129142 2.429167 3.400395 3.726642 14 C 3.463287 2.797697 3.342903 1.381864 2.109819 15 H 3.366814 3.251368 4.024958 2.120506 3.049246 16 H 4.437416 3.400395 3.726642 2.129142 2.429167 11 12 13 14 15 11 C 0.000000 12 H 1.074047 0.000000 13 H 1.074021 1.809142 0.000000 14 C 2.135004 2.415156 2.562856 0.000000 15 H 2.415156 2.191753 2.971806 1.074047 0.000000 16 H 2.562856 2.971806 2.536161 1.074021 1.809142 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.205414 1.067502 0.179375 2 1 0 -1.277855 1.095876 1.250601 3 1 0 -2.124464 1.268080 -0.338926 4 6 0 -1.205414 -1.067502 0.179375 5 1 0 -2.124464 -1.268080 -0.338926 6 1 0 -1.277855 -1.095876 1.250601 7 6 0 0.000000 -1.385843 -0.416598 8 1 0 0.000000 -1.574626 -1.476263 9 6 0 0.000000 1.385843 -0.416598 10 1 0 0.000000 1.574626 -1.476263 11 6 0 1.205414 -1.067502 0.179375 12 1 0 1.277855 -1.095876 1.250601 13 1 0 2.124464 -1.268080 -0.338926 14 6 0 1.205414 1.067502 0.179375 15 1 0 1.277855 1.095876 1.250601 16 1 0 2.124464 1.268080 -0.338926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5371325 3.7720865 2.3879590 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9963621621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602742982 A.U. after 8 cycles Convg = 0.9242D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132404 -0.000418844 -0.001096245 2 1 -0.000062320 0.000054965 0.000061398 3 1 0.000127586 -0.000404364 0.000355153 4 6 0.000168614 -0.000475253 -0.001067903 5 1 -0.000385100 0.000394325 -0.000046129 6 1 -0.000012863 -0.000022081 0.000100108 7 6 -0.001587682 0.002280360 0.000787659 8 1 0.000533989 -0.000831585 0.000414890 9 6 0.000652005 -0.001208742 0.002540672 10 1 -0.000532576 0.000829966 -0.000419916 11 6 0.000470552 -0.000271714 -0.001048554 12 1 0.000016390 -0.000002361 0.000101983 13 1 -0.000217480 0.000507319 -0.000035387 14 6 0.000434342 -0.000215305 -0.001076895 15 1 -0.000033067 0.000074685 0.000063273 16 1 0.000295206 -0.000291371 0.000365895 ------------------------------------------------------------------- Cartesian Forces: Max 0.002540672 RMS 0.000733502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001018577 RMS 0.000308548 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 10 11 12 13 14 15 16 17 18 Eigenvalues --- 0.00585 0.01401 0.01561 0.01912 0.01971 Eigenvalues --- 0.03561 0.04013 0.04086 0.05266 0.05348 Eigenvalues --- 0.06263 0.06408 0.06593 0.06735 0.07334 Eigenvalues --- 0.07869 0.08189 0.08275 0.08280 0.08664 Eigenvalues --- 0.09598 0.09807 0.15019 0.15039 0.15895 Eigenvalues --- 0.17981 0.19214 0.27633 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34486 Eigenvalues --- 0.34510 0.34598 0.37916 0.38564 0.40587 Eigenvalues --- 0.42222 0.474671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00304 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00304 0.00000 -0.00304 0.00000 R11 R12 R13 R14 R15 1 0.00304 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00119 0.01358 -0.00943 -0.01015 A5 A6 A7 A8 A9 1 0.01097 -0.00890 0.01015 -0.01358 0.00890 A10 A11 A12 A13 A14 1 -0.00119 -0.01097 0.00943 0.00427 0.00000 A15 A16 A17 A18 A19 1 -0.00427 -0.00427 0.00000 0.00427 -0.00943 A20 A21 A22 A23 A24 1 0.01097 0.00119 0.00943 -0.01097 -0.00119 A25 A26 A27 A28 A29 1 -0.00890 0.01358 -0.01015 0.00890 -0.01358 A30 D1 D2 D3 D4 1 0.01015 0.21513 0.21816 0.21077 0.21209 D5 D6 D7 D8 D9 1 0.21513 0.20774 0.20774 0.21077 0.20339 D10 D11 D12 D13 D14 1 -0.08880 -0.08963 -0.08281 -0.08364 -0.09651 D15 D16 D17 D18 D19 1 -0.09734 -0.09651 -0.09734 -0.08281 -0.08364 D20 D21 D22 D23 D24 1 -0.08880 -0.08963 -0.08963 -0.08364 -0.08880 D25 D26 D27 D28 D29 1 -0.08281 -0.08963 -0.08364 -0.08880 -0.08281 D30 D31 D32 D33 D34 1 -0.09734 -0.09651 -0.09734 -0.09651 0.20339 D35 D36 D37 D38 D39 1 0.21077 0.20774 0.21077 0.21816 0.21513 D40 D41 D42 1 0.20774 0.21513 0.21209 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00302 0.00000 0.00000 0.00585 2 R2 -0.00411 0.00000 0.00000 0.01401 3 R3 0.58280 0.00000 -0.00064 0.01561 4 R4 -0.05314 -0.00304 -0.00025 0.01912 5 R5 -0.00411 0.00000 0.00000 0.01971 6 R6 -0.00302 0.00000 0.00010 0.03561 7 R7 -0.05314 0.00304 0.00000 0.04013 8 R8 0.00000 0.00000 0.00000 0.04086 9 R9 0.05314 -0.00304 0.00000 0.05266 10 R10 0.00000 0.00000 0.00000 0.05348 11 R11 0.05314 0.00304 0.00000 0.06263 12 R12 0.00302 0.00000 0.00000 0.06408 13 R13 0.00411 0.00000 0.00000 0.06593 14 R14 0.00302 0.00000 0.00000 0.06735 15 R15 0.00411 0.00000 -0.00002 0.07334 16 R16 -0.58280 0.00000 0.00000 0.07869 17 A1 0.02085 0.00119 0.00000 0.08189 18 A2 -0.00040 0.01358 0.00000 0.08275 19 A3 0.01439 -0.00943 -0.00021 0.08280 20 A4 -0.04281 -0.01015 0.00000 0.08664 21 A5 0.04390 0.01097 0.00005 0.09598 22 A6 -0.10986 -0.00890 0.00000 0.09807 23 A7 -0.04281 0.01015 0.00000 0.15019 24 A8 -0.00040 -0.01358 0.00000 0.15039 25 A9 -0.10986 0.00890 0.00000 0.15895 26 A10 0.02085 -0.00119 -0.00074 0.17981 27 A11 0.04390 -0.01097 0.00000 0.19214 28 A12 0.01439 0.00943 0.00176 0.27633 29 A13 0.00697 0.00427 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00697 -0.00427 0.00000 0.34436 32 A16 0.00697 -0.00427 0.00000 0.34441 33 A17 0.00000 0.00000 0.00000 0.34441 34 A18 -0.00697 0.00427 0.00000 0.34441 35 A19 -0.01439 -0.00943 0.00014 0.34486 36 A20 -0.04390 0.01097 -0.00019 0.34510 37 A21 -0.02085 0.00119 0.00000 0.34598 38 A22 -0.01439 0.00943 -0.00093 0.37916 39 A23 -0.04390 -0.01097 0.00000 0.38564 40 A24 -0.02085 -0.00119 0.00000 0.40587 41 A25 0.10986 -0.00890 0.00000 0.42222 42 A26 0.00040 0.01358 -0.00182 0.47467 43 A27 0.04281 -0.01015 0.000001000.00000 44 A28 0.10986 0.00890 0.000001000.00000 45 A29 0.00040 -0.01358 0.000001000.00000 46 A30 0.04281 0.01015 0.000001000.00000 47 D1 0.01614 0.21513 0.000001000.00000 48 D2 0.00000 0.21816 0.000001000.00000 49 D3 0.00361 0.21077 0.000001000.00000 50 D4 0.00000 0.21209 0.000001000.00000 51 D5 -0.01614 0.21513 0.000001000.00000 52 D6 -0.01253 0.20774 0.000001000.00000 53 D7 0.01253 0.20774 0.000001000.00000 54 D8 -0.00361 0.21077 0.000001000.00000 55 D9 0.00000 0.20339 0.000001000.00000 56 D10 -0.00692 -0.08880 0.000001000.00000 57 D11 -0.00555 -0.08963 0.000001000.00000 58 D12 0.16396 -0.08281 0.000001000.00000 59 D13 0.16532 -0.08364 0.000001000.00000 60 D14 0.05445 -0.09651 0.000001000.00000 61 D15 0.05582 -0.09734 0.000001000.00000 62 D16 -0.05445 -0.09651 0.000001000.00000 63 D17 -0.05582 -0.09734 0.000001000.00000 64 D18 -0.16396 -0.08281 0.000001000.00000 65 D19 -0.16532 -0.08364 0.000001000.00000 66 D20 0.00692 -0.08880 0.000001000.00000 67 D21 0.00555 -0.08963 0.000001000.00000 68 D22 0.00555 -0.08963 0.000001000.00000 69 D23 -0.16532 -0.08364 0.000001000.00000 70 D24 0.00692 -0.08880 0.000001000.00000 71 D25 -0.16396 -0.08281 0.000001000.00000 72 D26 -0.00555 -0.08963 0.000001000.00000 73 D27 0.16532 -0.08364 0.000001000.00000 74 D28 -0.00692 -0.08880 0.000001000.00000 75 D29 0.16396 -0.08281 0.000001000.00000 76 D30 -0.05582 -0.09734 0.000001000.00000 77 D31 -0.05445 -0.09651 0.000001000.00000 78 D32 0.05582 -0.09734 0.000001000.00000 79 D33 0.05445 -0.09651 0.000001000.00000 80 D34 0.00000 0.20339 0.000001000.00000 81 D35 0.00361 0.21077 0.000001000.00000 82 D36 -0.01253 0.20774 0.000001000.00000 83 D37 -0.00361 0.21077 0.000001000.00000 84 D38 0.00000 0.21816 0.000001000.00000 85 D39 -0.01614 0.21513 0.000001000.00000 86 D40 0.01253 0.20774 0.000001000.00000 87 D41 0.01614 0.21513 0.000001000.00000 88 D42 0.00000 0.21209 0.000001000.00000 RFO step: Lambda0=5.847164355D-03 Lambda=-5.38035381D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00372373 RMS(Int)= 0.00001813 Iteration 2 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02965 0.00009 0.00000 0.00036 0.00036 2.03002 R2 2.02960 -0.00007 0.00000 -0.00039 -0.00039 2.02922 R3 4.03457 0.00102 0.00000 0.01004 0.01047 4.04505 R4 2.61134 -0.00052 0.00000 -0.00069 -0.00110 2.61025 R5 2.02960 -0.00007 0.00000 -0.00039 -0.00039 2.02922 R6 2.02965 0.00009 0.00000 0.00036 0.00036 2.03002 R7 2.61134 -0.00052 0.00000 -0.00074 -0.00110 2.61025 R8 2.03401 -0.00019 0.00000 0.00064 0.00064 2.03464 R9 2.61134 -0.00052 0.00000 -0.00069 -0.00110 2.61025 R10 2.03401 -0.00019 0.00000 0.00064 0.00064 2.03464 R11 2.61134 -0.00052 0.00000 -0.00074 -0.00110 2.61025 R12 2.02965 0.00009 0.00000 0.00036 0.00036 2.03002 R13 2.02960 -0.00007 0.00000 -0.00039 -0.00039 2.02922 R14 2.02965 0.00009 0.00000 0.00036 0.00036 2.03002 R15 2.02960 -0.00007 0.00000 -0.00039 -0.00039 2.02922 R16 4.03457 0.00102 0.00000 0.01004 0.01047 4.04505 A1 2.00277 -0.00001 0.00000 0.00054 0.00053 2.00330 A2 1.59722 -0.00018 0.00000 -0.00107 -0.00026 1.59695 A3 2.07476 -0.00002 0.00000 0.00047 0.00055 2.07530 A4 1.75865 0.00041 0.00000 -0.00005 -0.00064 1.75801 A5 2.08897 -0.00013 0.00000 0.00029 0.00020 2.08917 A6 1.80326 0.00007 0.00000 -0.00141 -0.00154 1.80171 A7 1.75865 0.00041 0.00000 -0.00024 -0.00064 1.75801 A8 1.59722 -0.00018 0.00000 -0.00082 -0.00026 1.59695 A9 1.80326 0.00007 0.00000 -0.00158 -0.00154 1.80171 A10 2.00277 -0.00001 0.00000 0.00056 0.00053 2.00330 A11 2.08897 -0.00013 0.00000 0.00049 0.00020 2.08917 A12 2.07476 -0.00002 0.00000 0.00030 0.00055 2.07530 A13 2.05443 -0.00038 0.00000 -0.00164 -0.00226 2.05218 A14 2.11981 0.00060 0.00000 0.00066 0.00186 2.12168 A15 2.05443 -0.00038 0.00000 -0.00156 -0.00226 2.05218 A16 2.05443 -0.00038 0.00000 -0.00156 -0.00226 2.05218 A17 2.11981 0.00060 0.00000 0.00066 0.00186 2.12168 A18 2.05443 -0.00038 0.00000 -0.00164 -0.00226 2.05218 A19 2.07476 -0.00002 0.00000 0.00047 0.00055 2.07530 A20 2.08897 -0.00013 0.00000 0.00029 0.00020 2.08917 A21 2.00277 -0.00001 0.00000 0.00054 0.00053 2.00330 A22 2.07476 -0.00002 0.00000 0.00030 0.00055 2.07530 A23 2.08897 -0.00013 0.00000 0.00049 0.00020 2.08917 A24 2.00277 -0.00001 0.00000 0.00056 0.00053 2.00330 A25 1.80326 0.00007 0.00000 -0.00141 -0.00154 1.80171 A26 1.59722 -0.00018 0.00000 -0.00107 -0.00026 1.59695 A27 1.75865 0.00041 0.00000 -0.00005 -0.00064 1.75801 A28 1.80326 0.00007 0.00000 -0.00158 -0.00154 1.80171 A29 1.59722 -0.00018 0.00000 -0.00082 -0.00026 1.59695 A30 1.75865 0.00041 0.00000 -0.00024 -0.00064 1.75801 D1 2.01677 0.00000 0.00000 -0.00165 0.00041 2.01718 D2 0.00000 0.00000 0.00000 -0.00201 0.00000 0.00000 D3 -2.09749 0.00006 0.00000 -0.00182 -0.00023 -2.09772 D4 0.00000 0.00000 0.00000 -0.00195 0.00000 0.00000 D5 -2.01677 0.00000 0.00000 -0.00232 -0.00041 -2.01718 D6 2.16893 0.00006 0.00000 -0.00213 -0.00065 2.16829 D7 -2.16893 -0.00006 0.00000 -0.00170 0.00065 -2.16829 D8 2.09749 -0.00006 0.00000 -0.00206 0.00023 2.09772 D9 0.00000 0.00000 0.00000 -0.00187 0.00000 0.00000 D10 -2.90000 -0.00025 0.00000 -0.01216 -0.01200 -2.91200 D11 0.59830 0.00031 0.00000 -0.00380 -0.00325 0.59505 D12 -0.28454 -0.00058 0.00000 -0.00929 -0.00916 -0.29370 D13 -3.06942 -0.00002 0.00000 -0.00093 -0.00041 -3.06983 D14 1.65012 -0.00008 0.00000 -0.01021 -0.01094 1.63918 D15 -1.13476 0.00048 0.00000 -0.00184 -0.00219 -1.13695 D16 -1.65012 0.00008 0.00000 0.01199 0.01094 -1.63918 D17 1.13476 -0.00048 0.00000 0.00364 0.00219 1.13695 D18 0.28454 0.00058 0.00000 0.01082 0.00916 0.29370 D19 3.06942 0.00002 0.00000 0.00247 0.00041 3.06983 D20 2.90000 0.00025 0.00000 0.01380 0.01200 2.91200 D21 -0.59830 -0.00031 0.00000 0.00545 0.00325 -0.59505 D22 0.59830 0.00031 0.00000 -0.00380 -0.00325 0.59505 D23 -3.06942 -0.00002 0.00000 -0.00093 -0.00041 -3.06983 D24 -2.90000 -0.00025 0.00000 -0.01216 -0.01200 -2.91200 D25 -0.28454 -0.00058 0.00000 -0.00929 -0.00916 -0.29370 D26 -0.59830 -0.00031 0.00000 0.00545 0.00325 -0.59505 D27 3.06942 0.00002 0.00000 0.00247 0.00041 3.06983 D28 2.90000 0.00025 0.00000 0.01380 0.01200 2.91200 D29 0.28454 0.00058 0.00000 0.01082 0.00916 0.29370 D30 -1.13476 0.00048 0.00000 -0.00184 -0.00219 -1.13695 D31 1.65012 -0.00008 0.00000 -0.01021 -0.01094 1.63918 D32 1.13476 -0.00048 0.00000 0.00364 0.00219 1.13695 D33 -1.65012 0.00008 0.00000 0.01199 0.01094 -1.63918 D34 0.00000 0.00000 0.00000 -0.00187 0.00000 0.00000 D35 2.09749 -0.00006 0.00000 -0.00206 0.00023 2.09772 D36 -2.16893 -0.00006 0.00000 -0.00170 0.00065 -2.16829 D37 -2.09749 0.00006 0.00000 -0.00182 -0.00023 -2.09772 D38 0.00000 0.00000 0.00000 -0.00201 0.00000 0.00000 D39 2.01677 0.00000 0.00000 -0.00165 0.00041 2.01718 D40 2.16893 0.00006 0.00000 -0.00213 -0.00065 2.16829 D41 -2.01677 0.00000 0.00000 -0.00232 -0.00041 -2.01718 D42 0.00000 0.00000 0.00000 -0.00195 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001019 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.016963 0.001800 NO RMS Displacement 0.003633 0.001200 NO Predicted change in Energy=-2.582753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165580 -0.270348 0.011037 2 1 0 -0.036911 0.065840 1.011019 3 1 0 1.159752 -0.066285 -0.339765 4 6 0 -0.899443 1.388801 -0.822561 5 1 0 -0.104154 1.902696 -1.329030 6 1 0 -1.129892 1.768543 0.155538 7 6 0 -1.900995 0.784618 -1.557271 8 1 0 -1.714833 0.607860 -2.602907 9 6 0 -0.521389 -1.364605 -0.477446 10 1 0 -0.158524 -1.816641 -1.384776 11 6 0 -2.895867 0.042999 -0.950500 12 1 0 -3.247284 0.341196 0.019848 13 1 0 -3.621637 -0.468462 -1.554444 14 6 0 -1.830844 -1.616150 -0.116901 15 1 0 -2.154303 -1.361508 0.875329 16 1 0 -2.357730 -2.437443 -0.565178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074239 0.000000 3 H 1.073817 1.809441 0.000000 4 C 2.140546 2.419960 2.567227 0.000000 5 H 2.567227 2.975633 2.540274 1.073817 0.000000 6 H 2.419960 2.196738 2.975633 1.074239 1.809441 7 C 2.800585 3.253854 3.402137 1.381282 2.128574 8 H 3.337650 4.021153 3.720151 2.108165 2.427683 9 C 1.381282 2.120476 2.128574 2.800585 3.402137 10 H 2.108165 3.049321 2.427683 3.337650 3.720151 11 C 3.224158 3.467233 4.102803 2.411070 3.375710 12 H 3.467233 3.371163 4.440421 2.705455 3.759923 13 H 4.102803 4.440421 4.949634 3.375710 4.248044 14 C 2.411070 2.705455 3.375710 3.224158 4.102803 15 H 2.705455 2.557163 3.759923 3.467233 4.440421 16 H 3.375710 3.759923 4.248044 4.102803 4.949634 6 7 8 9 10 6 H 0.000000 7 C 2.120476 0.000000 8 H 3.049321 1.076687 0.000000 9 C 3.253854 2.772814 3.135683 0.000000 10 H 4.021153 3.135683 3.127962 1.076687 0.000000 11 C 2.705455 1.381282 2.108165 2.800585 3.337650 12 H 2.557163 2.120476 3.049321 3.253854 4.021153 13 H 3.759923 2.128574 2.427683 3.402137 3.720151 14 C 3.467233 2.800585 3.337650 1.381282 2.108165 15 H 3.371163 3.253854 4.021153 2.120476 3.049321 16 H 4.440421 3.402137 3.720151 2.128574 2.427683 11 12 13 14 15 11 C 0.000000 12 H 1.074239 0.000000 13 H 1.073817 1.809441 0.000000 14 C 2.140546 2.419960 2.567227 0.000000 15 H 2.419960 2.196738 2.975633 1.074239 0.000000 16 H 2.567227 2.975633 2.540274 1.073817 1.809441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.205535 1.070273 0.179407 2 1 0 -1.278581 1.098369 1.250791 3 1 0 -2.124022 1.270137 -0.339745 4 6 0 -1.205535 -1.070273 0.179407 5 1 0 -2.124022 -1.270137 -0.339745 6 1 0 -1.278581 -1.098369 1.250791 7 6 0 0.000000 -1.386407 -0.416147 8 1 0 0.000000 -1.563981 -1.478090 9 6 0 0.000000 1.386407 -0.416147 10 1 0 0.000000 1.563981 -1.478090 11 6 0 1.205535 -1.070273 0.179407 12 1 0 1.278581 -1.098369 1.250791 13 1 0 2.124022 -1.270137 -0.339745 14 6 0 1.205535 1.070273 0.179407 15 1 0 1.278581 1.098369 1.250791 16 1 0 2.124022 1.270137 -0.339745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5362927 3.7635379 2.3844486 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9111168857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602779488 A.U. after 9 cycles Convg = 0.4038D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018923 0.000155629 -0.000699466 2 1 0.000014781 -0.000005731 -0.000037269 3 1 0.000193077 -0.000269408 0.000260213 4 6 0.000381542 -0.000468237 -0.000386021 5 1 -0.000211150 0.000360319 -0.000056178 6 1 0.000017485 -0.000009944 -0.000035153 7 6 -0.000872407 0.001276726 0.000183466 8 1 0.000146462 -0.000257238 0.000420440 9 6 0.000473174 -0.000819491 0.001236659 10 1 -0.000287391 0.000418641 0.000080862 11 6 0.000325097 -0.000506286 -0.000389638 12 1 0.000005789 -0.000017828 -0.000035902 13 1 -0.000249741 0.000334304 -0.000058651 14 6 -0.000075368 0.000117579 -0.000703084 15 1 0.000003085 -0.000013615 -0.000038018 16 1 0.000154486 -0.000295422 0.000257739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001276726 RMS 0.000412071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000459175 RMS 0.000194752 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 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- 0.00584 0.01405 0.01710 0.01977 0.02278 Eigenvalues --- 0.03616 0.04018 0.04080 0.05266 0.05350 Eigenvalues --- 0.06268 0.06405 0.06582 0.06735 0.07353 Eigenvalues --- 0.07870 0.08184 0.08248 0.08270 0.08660 Eigenvalues --- 0.09590 0.09790 0.14981 0.15002 0.15868 Eigenvalues --- 0.17564 0.19215 0.25588 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34488 Eigenvalues --- 0.34505 0.34598 0.37292 0.38571 0.40596 Eigenvalues --- 0.42228 0.465101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00303 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00303 0.00000 -0.00303 0.00000 R11 R12 R13 R14 R15 1 0.00303 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00119 0.01359 -0.00943 -0.01018 A5 A6 A7 A8 A9 1 0.01097 -0.00891 0.01018 -0.01359 0.00891 A10 A11 A12 A13 A14 1 -0.00119 -0.01097 0.00943 0.00436 0.00000 A15 A16 A17 A18 A19 1 -0.00436 -0.00436 0.00000 0.00436 -0.00943 A20 A21 A22 A23 A24 1 0.01097 0.00119 0.00943 -0.01097 -0.00119 A25 A26 A27 A28 A29 1 -0.00891 0.01359 -0.01018 0.00891 -0.01359 A30 D1 D2 D3 D4 1 0.01018 0.21520 0.21822 0.21082 0.21218 D5 D6 D7 D8 D9 1 0.21520 0.20780 0.20780 0.21082 0.20342 D10 D11 D12 D13 D14 1 -0.08866 -0.08954 -0.08266 -0.08353 -0.09640 D15 D16 D17 D18 D19 1 -0.09727 -0.09640 -0.09727 -0.08266 -0.08353 D20 D21 D22 D23 D24 1 -0.08867 -0.08954 -0.08954 -0.08353 -0.08866 D25 D26 D27 D28 D29 1 -0.08266 -0.08954 -0.08353 -0.08867 -0.08266 D30 D31 D32 D33 D34 1 -0.09727 -0.09640 -0.09727 -0.09640 0.20342 D35 D36 D37 D38 D39 1 0.21082 0.20780 0.21082 0.21822 0.21520 D40 D41 D42 1 0.20780 0.21520 0.21218 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00302 0.00000 0.00000 0.00584 2 R2 -0.00411 0.00000 0.00000 0.01405 3 R3 0.58280 0.00000 -0.00029 0.01710 4 R4 -0.05314 -0.00303 0.00000 0.01977 5 R5 -0.00411 0.00000 0.00025 0.02278 6 R6 -0.00302 0.00000 -0.00008 0.03616 7 R7 -0.05314 0.00303 0.00000 0.04018 8 R8 0.00000 0.00000 0.00000 0.04080 9 R9 0.05314 -0.00303 0.00000 0.05266 10 R10 0.00000 0.00000 0.00000 0.05350 11 R11 0.05314 0.00303 0.00000 0.06268 12 R12 0.00302 0.00000 0.00000 0.06405 13 R13 0.00411 0.00000 0.00000 0.06582 14 R14 0.00302 0.00000 0.00000 0.06735 15 R15 0.00411 0.00000 0.00008 0.07353 16 R16 -0.58280 0.00000 0.00000 0.07870 17 A1 0.02075 0.00119 0.00000 0.08184 18 A2 -0.00031 0.01359 -0.00027 0.08248 19 A3 0.01425 -0.00943 0.00000 0.08270 20 A4 -0.04283 -0.01018 0.00000 0.08660 21 A5 0.04370 0.01097 -0.00012 0.09590 22 A6 -0.10989 -0.00891 0.00000 0.09790 23 A7 -0.04283 0.01018 0.00000 0.14981 24 A8 -0.00031 -0.01359 0.00000 0.15002 25 A9 -0.10989 0.00891 0.00000 0.15868 26 A10 0.02075 -0.00119 0.00068 0.17564 27 A11 0.04370 -0.01097 0.00000 0.19215 28 A12 0.01425 0.00943 0.00118 0.25588 29 A13 0.00690 0.00436 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00690 -0.00436 0.00000 0.34436 32 A16 0.00690 -0.00436 0.00000 0.34441 33 A17 0.00000 0.00000 0.00000 0.34441 34 A18 -0.00690 0.00436 0.00000 0.34441 35 A19 -0.01425 -0.00943 -0.00006 0.34488 36 A20 -0.04370 0.01097 0.00003 0.34505 37 A21 -0.02075 0.00119 0.00000 0.34598 38 A22 -0.01425 0.00943 -0.00097 0.37292 39 A23 -0.04370 -0.01097 0.00000 0.38571 40 A24 -0.02075 -0.00119 0.00000 0.40596 41 A25 0.10989 -0.00891 0.00000 0.42228 42 A26 0.00031 0.01359 -0.00052 0.46510 43 A27 0.04283 -0.01018 0.000001000.00000 44 A28 0.10989 0.00891 0.000001000.00000 45 A29 0.00031 -0.01359 0.000001000.00000 46 A30 0.04283 0.01018 0.000001000.00000 47 D1 0.01607 0.21520 0.000001000.00000 48 D2 0.00000 0.21822 0.000001000.00000 49 D3 0.00361 0.21082 0.000001000.00000 50 D4 0.00000 0.21218 0.000001000.00000 51 D5 -0.01607 0.21520 0.000001000.00000 52 D6 -0.01246 0.20780 0.000001000.00000 53 D7 0.01246 0.20780 0.000001000.00000 54 D8 -0.00361 0.21082 0.000001000.00000 55 D9 0.00000 0.20342 0.000001000.00000 56 D10 -0.00698 -0.08866 0.000001000.00000 57 D11 -0.00560 -0.08954 0.000001000.00000 58 D12 0.16400 -0.08266 0.000001000.00000 59 D13 0.16538 -0.08353 0.000001000.00000 60 D14 0.05439 -0.09640 0.000001000.00000 61 D15 0.05577 -0.09727 0.000001000.00000 62 D16 -0.05439 -0.09640 0.000001000.00000 63 D17 -0.05577 -0.09727 0.000001000.00000 64 D18 -0.16400 -0.08266 0.000001000.00000 65 D19 -0.16538 -0.08353 0.000001000.00000 66 D20 0.00698 -0.08867 0.000001000.00000 67 D21 0.00560 -0.08954 0.000001000.00000 68 D22 0.00560 -0.08954 0.000001000.00000 69 D23 -0.16538 -0.08353 0.000001000.00000 70 D24 0.00698 -0.08866 0.000001000.00000 71 D25 -0.16400 -0.08266 0.000001000.00000 72 D26 -0.00560 -0.08954 0.000001000.00000 73 D27 0.16538 -0.08353 0.000001000.00000 74 D28 -0.00698 -0.08867 0.000001000.00000 75 D29 0.16400 -0.08266 0.000001000.00000 76 D30 -0.05577 -0.09727 0.000001000.00000 77 D31 -0.05439 -0.09640 0.000001000.00000 78 D32 0.05577 -0.09727 0.000001000.00000 79 D33 0.05439 -0.09640 0.000001000.00000 80 D34 0.00000 0.20342 0.000001000.00000 81 D35 0.00361 0.21082 0.000001000.00000 82 D36 -0.01246 0.20780 0.000001000.00000 83 D37 -0.00361 0.21082 0.000001000.00000 84 D38 0.00000 0.21822 0.000001000.00000 85 D39 -0.01607 0.21520 0.000001000.00000 86 D40 0.01246 0.20780 0.000001000.00000 87 D41 0.01607 0.21520 0.000001000.00000 88 D42 0.00000 0.21218 0.000001000.00000 RFO step: Lambda0=5.840647573D-03 Lambda=-2.03604454D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00215180 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R2 2.02922 0.00004 0.00000 0.00008 0.00008 2.02930 R3 4.04505 0.00046 0.00000 0.00367 0.00412 4.04916 R4 2.61025 -0.00006 0.00000 -0.00010 -0.00053 2.60971 R5 2.02922 0.00004 0.00000 0.00008 0.00008 2.02930 R6 2.03002 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R7 2.61025 -0.00006 0.00000 -0.00016 -0.00053 2.60971 R8 2.03464 -0.00034 0.00000 -0.00049 -0.00049 2.03415 R9 2.61025 -0.00006 0.00000 -0.00010 -0.00053 2.60971 R10 2.03464 -0.00034 0.00000 -0.00049 -0.00049 2.03415 R11 2.61025 -0.00006 0.00000 -0.00016 -0.00053 2.60971 R12 2.03002 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R13 2.02922 0.00004 0.00000 0.00008 0.00008 2.02930 R14 2.03002 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R15 2.02922 0.00004 0.00000 0.00008 0.00008 2.02930 R16 4.04505 0.00046 0.00000 0.00367 0.00412 4.04916 A1 2.00330 -0.00002 0.00000 -0.00022 -0.00022 2.00309 A2 1.59695 -0.00018 0.00000 -0.00227 -0.00144 1.59551 A3 2.07530 -0.00002 0.00000 -0.00032 -0.00024 2.07506 A4 1.75801 0.00035 0.00000 0.00254 0.00192 1.75994 A5 2.08917 -0.00009 0.00000 0.00025 0.00015 2.08933 A6 1.80171 0.00008 0.00000 0.00017 0.00003 1.80174 A7 1.75801 0.00035 0.00000 0.00234 0.00192 1.75994 A8 1.59695 -0.00018 0.00000 -0.00201 -0.00144 1.59551 A9 1.80171 0.00008 0.00000 0.00000 0.00003 1.80174 A10 2.00330 -0.00002 0.00000 -0.00020 -0.00022 2.00309 A11 2.08917 -0.00009 0.00000 0.00046 0.00015 2.08933 A12 2.07530 -0.00002 0.00000 -0.00050 -0.00024 2.07506 A13 2.05218 -0.00025 0.00000 -0.00109 -0.00172 2.05046 A14 2.12168 0.00042 0.00000 0.00091 0.00216 2.12384 A15 2.05218 -0.00025 0.00000 -0.00100 -0.00172 2.05046 A16 2.05218 -0.00025 0.00000 -0.00100 -0.00172 2.05046 A17 2.12168 0.00042 0.00000 0.00091 0.00216 2.12384 A18 2.05218 -0.00025 0.00000 -0.00109 -0.00172 2.05046 A19 2.07530 -0.00002 0.00000 -0.00032 -0.00024 2.07506 A20 2.08917 -0.00009 0.00000 0.00025 0.00015 2.08933 A21 2.00330 -0.00002 0.00000 -0.00022 -0.00022 2.00309 A22 2.07530 -0.00002 0.00000 -0.00050 -0.00024 2.07506 A23 2.08917 -0.00009 0.00000 0.00046 0.00015 2.08933 A24 2.00330 -0.00002 0.00000 -0.00020 -0.00022 2.00309 A25 1.80171 0.00008 0.00000 0.00017 0.00003 1.80174 A26 1.59695 -0.00018 0.00000 -0.00227 -0.00144 1.59551 A27 1.75801 0.00035 0.00000 0.00254 0.00192 1.75994 A28 1.80171 0.00008 0.00000 0.00000 0.00003 1.80174 A29 1.59695 -0.00018 0.00000 -0.00201 -0.00144 1.59551 A30 1.75801 0.00035 0.00000 0.00234 0.00192 1.75994 D1 2.01718 -0.00002 0.00000 -0.00246 -0.00032 2.01686 D2 0.00000 0.00000 0.00000 -0.00209 0.00000 0.00000 D3 -2.09772 0.00006 0.00000 -0.00099 0.00066 -2.09706 D4 0.00000 0.00000 0.00000 -0.00203 0.00000 0.00000 D5 -2.01718 0.00002 0.00000 -0.00166 0.00032 -2.01686 D6 2.16829 0.00008 0.00000 -0.00056 0.00098 2.16926 D7 -2.16829 -0.00008 0.00000 -0.00341 -0.00098 -2.16926 D8 2.09772 -0.00006 0.00000 -0.00304 -0.00066 2.09706 D9 0.00000 0.00000 0.00000 -0.00195 0.00000 0.00000 D10 -2.91200 -0.00007 0.00000 -0.00498 -0.00481 -2.91681 D11 0.59505 0.00022 0.00000 -0.00111 -0.00053 0.59452 D12 -0.29370 -0.00035 0.00000 -0.00566 -0.00552 -0.29922 D13 -3.06983 -0.00006 0.00000 -0.00179 -0.00124 -3.07108 D14 1.63918 0.00010 0.00000 -0.00228 -0.00304 1.63615 D15 -1.13695 0.00039 0.00000 0.00160 0.00124 -1.13571 D16 -1.63918 -0.00010 0.00000 0.00412 0.00304 -1.63615 D17 1.13695 -0.00039 0.00000 0.00026 -0.00124 1.13571 D18 0.29370 0.00035 0.00000 0.00724 0.00552 0.29922 D19 3.06983 0.00006 0.00000 0.00339 0.00124 3.07108 D20 2.91200 0.00007 0.00000 0.00668 0.00481 2.91681 D21 -0.59505 -0.00022 0.00000 0.00282 0.00053 -0.59452 D22 0.59505 0.00022 0.00000 -0.00111 -0.00053 0.59452 D23 -3.06983 -0.00006 0.00000 -0.00179 -0.00124 -3.07108 D24 -2.91200 -0.00007 0.00000 -0.00498 -0.00481 -2.91681 D25 -0.29370 -0.00035 0.00000 -0.00566 -0.00552 -0.29922 D26 -0.59505 -0.00022 0.00000 0.00282 0.00053 -0.59452 D27 3.06983 0.00006 0.00000 0.00339 0.00124 3.07108 D28 2.91200 0.00007 0.00000 0.00668 0.00481 2.91681 D29 0.29370 0.00035 0.00000 0.00724 0.00552 0.29922 D30 -1.13695 0.00039 0.00000 0.00160 0.00124 -1.13571 D31 1.63918 0.00010 0.00000 -0.00228 -0.00304 1.63615 D32 1.13695 -0.00039 0.00000 0.00026 -0.00124 1.13571 D33 -1.63918 -0.00010 0.00000 0.00412 0.00304 -1.63615 D34 0.00000 0.00000 0.00000 -0.00195 0.00000 0.00000 D35 2.09772 -0.00006 0.00000 -0.00304 -0.00066 2.09706 D36 -2.16829 -0.00008 0.00000 -0.00341 -0.00098 -2.16926 D37 -2.09772 0.00006 0.00000 -0.00099 0.00066 -2.09706 D38 0.00000 0.00000 0.00000 -0.00209 0.00000 0.00000 D39 2.01718 -0.00002 0.00000 -0.00246 -0.00032 2.01686 D40 2.16829 0.00008 0.00000 -0.00056 0.00098 2.16926 D41 -2.01718 0.00002 0.00000 -0.00166 0.00032 -2.01686 D42 0.00000 0.00000 0.00000 -0.00203 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.005400 0.001800 NO RMS Displacement 0.001847 0.001200 NO Predicted change in Energy=-8.754411D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166861 -0.271312 0.010281 2 1 0 -0.035870 0.066392 1.009608 3 1 0 1.161703 -0.069090 -0.339813 4 6 0 -0.899247 1.389527 -0.824166 5 1 0 -0.105314 1.904736 -1.331514 6 1 0 -1.128394 1.768383 0.154485 7 6 0 -1.901605 0.785535 -1.557404 8 1 0 -1.713801 0.606249 -2.602049 9 6 0 -0.520938 -1.365340 -0.476750 10 1 0 -0.159578 -1.815002 -1.385551 11 6 0 -2.896470 0.043186 -0.952155 12 1 0 -3.247600 0.339812 0.018679 13 1 0 -3.622874 -0.466474 -1.556932 14 6 0 -1.830362 -1.617652 -0.117708 15 1 0 -2.155076 -1.362179 0.873802 16 1 0 -2.355857 -2.440300 -0.565232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074150 0.000000 3 H 1.073858 1.809276 0.000000 4 C 2.142725 2.420503 2.570929 0.000000 5 H 2.570929 2.977446 2.546526 1.073858 0.000000 6 H 2.420503 2.195818 2.977446 1.074150 1.809276 7 C 2.802340 3.253872 3.405403 1.381001 2.128450 8 H 3.336356 4.018826 3.720527 2.106630 2.426430 9 C 1.381001 2.120002 2.128450 2.802340 3.405403 10 H 2.106630 3.048235 2.426430 3.336356 3.720527 11 C 3.226327 3.468730 4.105647 2.412035 3.376364 12 H 3.468730 3.372226 4.442710 2.706852 3.761113 13 H 4.105647 4.442710 4.952926 3.376364 4.248139 14 C 2.412035 2.706852 3.376364 3.226327 4.105647 15 H 2.706852 2.559354 3.761113 3.468730 4.442710 16 H 3.376364 3.761113 4.248139 4.105647 4.952926 6 7 8 9 10 6 H 0.000000 7 C 2.120002 0.000000 8 H 3.048235 1.076428 0.000000 9 C 3.253872 2.774945 3.134802 0.000000 10 H 4.018826 3.134802 3.123769 1.076428 0.000000 11 C 2.706852 1.381001 2.106630 2.802340 3.336356 12 H 2.559354 2.120002 3.048235 3.253872 4.018826 13 H 3.761113 2.128450 2.426430 3.405403 3.720527 14 C 3.468730 2.802340 3.336356 1.381001 2.106630 15 H 3.372226 3.253872 4.018826 2.120002 3.048235 16 H 4.442710 3.405403 3.720527 2.128450 2.426430 11 12 13 14 15 11 C 0.000000 12 H 1.074150 0.000000 13 H 1.073858 1.809276 0.000000 14 C 2.142725 2.420503 2.570929 0.000000 15 H 2.420503 2.195818 2.977446 1.074150 0.000000 16 H 2.570929 2.977446 2.546526 1.073858 1.809276 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.206018 1.071363 0.178940 2 1 0 -1.279677 1.097909 1.250232 3 1 0 -2.124069 1.273263 -0.340280 4 6 0 -1.206018 -1.071363 0.178940 5 1 0 -2.124069 -1.273263 -0.340280 6 1 0 -1.279677 -1.097909 1.250232 7 6 0 0.000000 -1.387473 -0.414997 8 1 0 0.000000 -1.561884 -1.477201 9 6 0 0.000000 1.387473 -0.414997 10 1 0 0.000000 1.561884 -1.477201 11 6 0 1.206018 -1.071363 0.178940 12 1 0 1.279677 -1.097909 1.250232 13 1 0 2.124069 -1.273263 -0.340280 14 6 0 1.206018 1.071363 0.178940 15 1 0 1.279677 1.097909 1.250232 16 1 0 2.124069 1.273263 -0.340280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351716 3.7591340 2.3814635 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8579408899 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602793622 A.U. after 8 cycles Convg = 0.4115D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104787 0.000384428 -0.000355072 2 1 0.000060015 0.000000805 0.000062057 3 1 0.000082893 -0.000173786 0.000144360 4 6 0.000381203 -0.000372673 0.000025315 5 1 -0.000148132 0.000186117 -0.000036465 6 1 0.000006874 0.000083592 0.000020463 7 6 -0.000430455 0.000658948 -0.000214493 8 1 0.000017831 -0.000034046 0.000079880 9 6 0.000374035 -0.000594331 0.000415186 10 1 -0.000048212 0.000068840 0.000028188 11 6 0.000200741 -0.000494323 0.000013750 12 1 -0.000081619 0.000023938 0.000014792 13 1 -0.000113843 0.000209232 -0.000034267 14 6 -0.000285249 0.000262778 -0.000366637 15 1 -0.000028478 -0.000058849 0.000056386 16 1 0.000117183 -0.000150671 0.000146557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658948 RMS 0.000239251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000221375 RMS 0.000104116 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- 0.00584 0.01405 0.01676 0.01980 0.03034 Eigenvalues --- 0.04015 0.04033 0.04071 0.05262 0.05353 Eigenvalues --- 0.06274 0.06408 0.06582 0.06735 0.07394 Eigenvalues --- 0.07851 0.07862 0.08181 0.08272 0.08669 Eigenvalues --- 0.09585 0.09793 0.14162 0.14965 0.14987 Eigenvalues --- 0.15866 0.19229 0.21418 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34492 Eigenvalues --- 0.34508 0.34598 0.36070 0.38576 0.40605 Eigenvalues --- 0.42229 0.453381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00302 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00302 0.00000 -0.00302 0.00000 R11 R12 R13 R14 R15 1 0.00302 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00119 0.01360 -0.00943 -0.01017 A5 A6 A7 A8 A9 1 0.01094 -0.00886 0.01017 -0.01360 0.00886 A10 A11 A12 A13 A14 1 -0.00119 -0.01094 0.00943 0.00440 0.00000 A15 A16 A17 A18 A19 1 -0.00440 -0.00440 0.00000 0.00440 -0.00943 A20 A21 A22 A23 A24 1 0.01094 0.00119 0.00943 -0.01094 -0.00119 A25 A26 A27 A28 A29 1 -0.00886 0.01360 -0.01017 0.00886 -0.01360 A30 D1 D2 D3 D4 1 0.01017 0.21521 0.21826 0.21088 0.21215 D5 D6 D7 D8 D9 1 0.21521 0.20782 0.20782 0.21088 0.20349 D10 D11 D12 D13 D14 1 -0.08858 -0.08946 -0.08264 -0.08353 -0.09636 D15 D16 D17 D18 D19 1 -0.09724 -0.09636 -0.09724 -0.08264 -0.08353 D20 D21 D22 D23 D24 1 -0.08858 -0.08946 -0.08946 -0.08353 -0.08858 D25 D26 D27 D28 D29 1 -0.08264 -0.08946 -0.08353 -0.08858 -0.08264 D30 D31 D32 D33 D34 1 -0.09724 -0.09636 -0.09724 -0.09636 0.20349 D35 D36 D37 D38 D39 1 0.21088 0.20782 0.21088 0.21826 0.21521 D40 D41 D42 1 0.20782 0.21521 0.21215 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00302 0.00000 0.00000 0.00584 2 R2 -0.00411 0.00000 0.00000 0.01405 3 R3 0.58287 0.00000 -0.00019 0.01676 4 R4 -0.05314 -0.00302 0.00000 0.01980 5 R5 -0.00411 0.00000 -0.00022 0.03034 6 R6 -0.00302 0.00000 0.00000 0.04015 7 R7 -0.05314 0.00302 -0.00008 0.04033 8 R8 0.00000 0.00000 0.00000 0.04071 9 R9 0.05314 -0.00302 0.00000 0.05262 10 R10 0.00000 0.00000 0.00000 0.05353 11 R11 0.05314 0.00302 0.00000 0.06274 12 R12 0.00302 0.00000 0.00000 0.06408 13 R13 0.00411 0.00000 0.00000 0.06582 14 R14 0.00302 0.00000 0.00000 0.06735 15 R15 0.00411 0.00000 0.00006 0.07394 16 R16 -0.58287 0.00000 -0.00031 0.07851 17 A1 0.02075 0.00119 0.00000 0.07862 18 A2 -0.00024 0.01360 0.00000 0.08181 19 A3 0.01418 -0.00943 0.00000 0.08272 20 A4 -0.04287 -0.01017 0.00000 0.08669 21 A5 0.04389 0.01094 -0.00014 0.09585 22 A6 -0.10993 -0.00886 0.00000 0.09793 23 A7 -0.04287 0.01017 0.00079 0.14162 24 A8 -0.00024 -0.01360 0.00000 0.14965 25 A9 -0.10993 0.00886 0.00000 0.14987 26 A10 0.02075 -0.00119 0.00000 0.15866 27 A11 0.04389 -0.01094 0.00000 0.19229 28 A12 0.01418 0.00943 0.00010 0.21418 29 A13 0.00682 0.00440 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00682 -0.00440 0.00000 0.34436 32 A16 0.00682 -0.00440 0.00000 0.34441 33 A17 0.00000 0.00000 0.00000 0.34441 34 A18 -0.00682 0.00440 0.00000 0.34441 35 A19 -0.01418 -0.00943 0.00006 0.34492 36 A20 -0.04389 0.01094 -0.00010 0.34508 37 A21 -0.02075 0.00119 0.00000 0.34598 38 A22 -0.01418 0.00943 -0.00019 0.36070 39 A23 -0.04389 -0.01094 0.00000 0.38576 40 A24 -0.02075 -0.00119 0.00000 0.40605 41 A25 0.10993 -0.00886 0.00000 0.42229 42 A26 0.00024 0.01360 0.00026 0.45338 43 A27 0.04287 -0.01017 0.000001000.00000 44 A28 0.10993 0.00886 0.000001000.00000 45 A29 0.00024 -0.01360 0.000001000.00000 46 A30 0.04287 0.01017 0.000001000.00000 47 D1 0.01612 0.21521 0.000001000.00000 48 D2 0.00000 0.21826 0.000001000.00000 49 D3 0.00348 0.21088 0.000001000.00000 50 D4 0.00000 0.21215 0.000001000.00000 51 D5 -0.01612 0.21521 0.000001000.00000 52 D6 -0.01264 0.20782 0.000001000.00000 53 D7 0.01264 0.20782 0.000001000.00000 54 D8 -0.00348 0.21088 0.000001000.00000 55 D9 0.00000 0.20349 0.000001000.00000 56 D10 -0.00702 -0.08858 0.000001000.00000 57 D11 -0.00564 -0.08946 0.000001000.00000 58 D12 0.16394 -0.08264 0.000001000.00000 59 D13 0.16532 -0.08353 0.000001000.00000 60 D14 0.05424 -0.09636 0.000001000.00000 61 D15 0.05562 -0.09724 0.000001000.00000 62 D16 -0.05424 -0.09636 0.000001000.00000 63 D17 -0.05562 -0.09724 0.000001000.00000 64 D18 -0.16394 -0.08264 0.000001000.00000 65 D19 -0.16532 -0.08353 0.000001000.00000 66 D20 0.00702 -0.08858 0.000001000.00000 67 D21 0.00564 -0.08946 0.000001000.00000 68 D22 0.00564 -0.08946 0.000001000.00000 69 D23 -0.16532 -0.08353 0.000001000.00000 70 D24 0.00702 -0.08858 0.000001000.00000 71 D25 -0.16394 -0.08264 0.000001000.00000 72 D26 -0.00564 -0.08946 0.000001000.00000 73 D27 0.16532 -0.08353 0.000001000.00000 74 D28 -0.00702 -0.08858 0.000001000.00000 75 D29 0.16394 -0.08264 0.000001000.00000 76 D30 -0.05562 -0.09724 0.000001000.00000 77 D31 -0.05424 -0.09636 0.000001000.00000 78 D32 0.05562 -0.09724 0.000001000.00000 79 D33 0.05424 -0.09636 0.000001000.00000 80 D34 0.00000 0.20349 0.000001000.00000 81 D35 0.00348 0.21088 0.000001000.00000 82 D36 -0.01264 0.20782 0.000001000.00000 83 D37 -0.00348 0.21088 0.000001000.00000 84 D38 0.00000 0.21826 0.000001000.00000 85 D39 -0.01612 0.21521 0.000001000.00000 86 D40 0.01264 0.20782 0.000001000.00000 87 D41 0.01612 0.21521 0.000001000.00000 88 D42 0.00000 0.21215 0.000001000.00000 RFO step: Lambda0=5.836283386D-03 Lambda=-1.00071346D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123071 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02985 0.00005 0.00000 0.00017 0.00017 2.03001 R2 2.02930 0.00000 0.00000 0.00002 0.00002 2.02931 R3 4.04916 0.00017 0.00000 -0.00130 -0.00129 4.04787 R4 2.60971 0.00017 0.00000 0.00071 0.00070 2.61041 R5 2.02930 0.00000 0.00000 0.00002 0.00002 2.02931 R6 2.02985 0.00005 0.00000 0.00017 0.00017 2.03001 R7 2.60971 0.00017 0.00000 0.00070 0.00070 2.61041 R8 2.03415 -0.00007 0.00000 0.00009 0.00009 2.03425 R9 2.60971 0.00017 0.00000 0.00071 0.00070 2.61041 R10 2.03415 -0.00007 0.00000 0.00009 0.00009 2.03425 R11 2.60971 0.00017 0.00000 0.00070 0.00070 2.61041 R12 2.02985 0.00005 0.00000 0.00017 0.00017 2.03001 R13 2.02930 0.00000 0.00000 0.00002 0.00002 2.02931 R14 2.02985 0.00005 0.00000 0.00017 0.00017 2.03001 R15 2.02930 0.00000 0.00000 0.00002 0.00002 2.02931 R16 4.04916 0.00017 0.00000 -0.00130 -0.00129 4.04787 A1 2.00309 -0.00002 0.00000 -0.00079 -0.00079 2.00230 A2 1.59551 -0.00011 0.00000 -0.00090 -0.00088 1.59463 A3 2.07506 0.00001 0.00000 -0.00039 -0.00039 2.07467 A4 1.75994 0.00020 0.00000 0.00252 0.00250 1.76244 A5 2.08933 -0.00009 0.00000 -0.00036 -0.00037 2.08896 A6 1.80174 0.00010 0.00000 0.00131 0.00131 1.80305 A7 1.75994 0.00020 0.00000 0.00251 0.00250 1.76244 A8 1.59551 -0.00011 0.00000 -0.00090 -0.00088 1.59463 A9 1.80174 0.00010 0.00000 0.00131 0.00131 1.80305 A10 2.00309 -0.00002 0.00000 -0.00079 -0.00079 2.00230 A11 2.08933 -0.00009 0.00000 -0.00036 -0.00037 2.08896 A12 2.07506 0.00001 0.00000 -0.00040 -0.00039 2.07467 A13 2.05046 -0.00004 0.00000 -0.00034 -0.00035 2.05011 A14 2.12384 0.00003 0.00000 -0.00055 -0.00052 2.12332 A15 2.05046 -0.00004 0.00000 -0.00033 -0.00035 2.05011 A16 2.05046 -0.00004 0.00000 -0.00033 -0.00035 2.05011 A17 2.12384 0.00003 0.00000 -0.00055 -0.00052 2.12332 A18 2.05046 -0.00004 0.00000 -0.00034 -0.00035 2.05011 A19 2.07506 0.00001 0.00000 -0.00039 -0.00039 2.07467 A20 2.08933 -0.00009 0.00000 -0.00036 -0.00037 2.08896 A21 2.00309 -0.00002 0.00000 -0.00079 -0.00079 2.00230 A22 2.07506 0.00001 0.00000 -0.00040 -0.00039 2.07467 A23 2.08933 -0.00009 0.00000 -0.00036 -0.00037 2.08896 A24 2.00309 -0.00002 0.00000 -0.00079 -0.00079 2.00230 A25 1.80174 0.00010 0.00000 0.00131 0.00131 1.80305 A26 1.59551 -0.00011 0.00000 -0.00090 -0.00088 1.59463 A27 1.75994 0.00020 0.00000 0.00252 0.00250 1.76244 A28 1.80174 0.00010 0.00000 0.00131 0.00131 1.80305 A29 1.59551 -0.00011 0.00000 -0.00090 -0.00088 1.59463 A30 1.75994 0.00020 0.00000 0.00251 0.00250 1.76244 D1 2.01686 -0.00002 0.00000 -0.00076 -0.00071 2.01615 D2 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 D3 -2.09706 0.00001 0.00000 0.00040 0.00044 -2.09661 D4 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 D5 -2.01686 0.00002 0.00000 0.00066 0.00071 -2.01615 D6 2.16926 0.00003 0.00000 0.00112 0.00116 2.17042 D7 -2.16926 -0.00003 0.00000 -0.00121 -0.00116 -2.17042 D8 2.09706 -0.00001 0.00000 -0.00050 -0.00044 2.09661 D9 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 D10 -2.91681 0.00003 0.00000 -0.00172 -0.00172 -2.91852 D11 0.59452 0.00016 0.00000 0.00204 0.00206 0.59658 D12 -0.29922 -0.00018 0.00000 -0.00518 -0.00518 -0.30440 D13 -3.07108 -0.00005 0.00000 -0.00142 -0.00140 -3.07248 D14 1.63615 0.00010 0.00000 -0.00130 -0.00132 1.63483 D15 -1.13571 0.00022 0.00000 0.00246 0.00245 -1.13326 D16 -1.63615 -0.00010 0.00000 0.00135 0.00132 -1.63483 D17 1.13571 -0.00022 0.00000 -0.00242 -0.00245 1.13326 D18 0.29922 0.00018 0.00000 0.00522 0.00518 0.30440 D19 3.07108 0.00005 0.00000 0.00146 0.00140 3.07248 D20 2.91681 -0.00003 0.00000 0.00176 0.00172 2.91852 D21 -0.59452 -0.00016 0.00000 -0.00200 -0.00206 -0.59658 D22 0.59452 0.00016 0.00000 0.00204 0.00206 0.59658 D23 -3.07108 -0.00005 0.00000 -0.00142 -0.00140 -3.07248 D24 -2.91681 0.00003 0.00000 -0.00172 -0.00172 -2.91852 D25 -0.29922 -0.00018 0.00000 -0.00518 -0.00518 -0.30440 D26 -0.59452 -0.00016 0.00000 -0.00200 -0.00206 -0.59658 D27 3.07108 0.00005 0.00000 0.00146 0.00140 3.07248 D28 2.91681 -0.00003 0.00000 0.00176 0.00172 2.91852 D29 0.29922 0.00018 0.00000 0.00522 0.00518 0.30440 D30 -1.13571 0.00022 0.00000 0.00246 0.00245 -1.13326 D31 1.63615 0.00010 0.00000 -0.00130 -0.00132 1.63483 D32 1.13571 -0.00022 0.00000 -0.00242 -0.00245 1.13326 D33 -1.63615 -0.00010 0.00000 0.00135 0.00132 -1.63483 D34 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 D35 2.09706 -0.00001 0.00000 -0.00050 -0.00044 2.09661 D36 -2.16926 -0.00003 0.00000 -0.00121 -0.00116 -2.17042 D37 -2.09706 0.00001 0.00000 0.00040 0.00044 -2.09661 D38 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 D39 2.01686 -0.00002 0.00000 -0.00076 -0.00071 2.01615 D40 2.16926 0.00003 0.00000 0.00112 0.00116 2.17042 D41 -2.01686 0.00002 0.00000 0.00066 0.00071 -2.01615 D42 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.003852 0.001800 NO RMS Displacement 0.001221 0.001200 NO Predicted change in Energy=-5.002780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166914 -0.271080 0.009797 2 1 0 -0.036410 0.067331 1.008859 3 1 0 1.162803 -0.070613 -0.338351 4 6 0 -0.898854 1.389229 -0.824384 5 1 0 -0.106500 1.906774 -1.331840 6 1 0 -1.127652 1.767325 0.154739 7 6 0 -1.902364 0.786714 -1.557954 8 1 0 -1.714187 0.606863 -2.602486 9 6 0 -0.520199 -1.366496 -0.476127 10 1 0 -0.159130 -1.815688 -1.385335 11 6 0 -2.896321 0.042723 -0.952389 12 1 0 -3.246920 0.338712 0.018928 13 1 0 -3.624289 -0.464590 -1.557273 14 6 0 -1.830553 -1.617586 -0.118208 15 1 0 -2.155678 -1.361281 0.873048 16 1 0 -2.354986 -2.441978 -0.563784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074238 0.000000 3 H 1.073867 1.808899 0.000000 4 C 2.142042 2.419091 2.572508 0.000000 5 H 2.572508 2.977807 2.551120 1.073867 0.000000 6 H 2.419091 2.193241 2.977807 1.074238 1.808899 7 C 2.803334 3.253894 3.408473 1.381370 2.128565 8 H 3.336667 4.018437 3.723218 2.106778 2.426720 9 C 1.381370 2.120164 2.128565 2.803334 3.408473 10 H 2.106778 3.048440 2.426720 3.336667 3.723218 11 C 3.226094 3.467880 4.106870 2.412330 3.376651 12 H 3.467880 3.370606 4.443068 2.707060 3.761068 13 H 4.106870 4.443068 4.955527 3.376651 4.248415 14 C 2.412330 2.707060 3.376651 3.226094 4.106870 15 H 2.707060 2.559429 3.761068 3.467880 4.443068 16 H 3.376651 3.761068 4.248415 4.106870 4.955527 6 7 8 9 10 6 H 0.000000 7 C 2.120164 0.000000 8 H 3.048440 1.076477 0.000000 9 C 3.253894 2.777957 3.137061 0.000000 10 H 4.018437 3.137061 3.125445 1.076477 0.000000 11 C 2.707060 1.381370 2.106778 2.803334 3.336667 12 H 2.559429 2.120164 3.048440 3.253894 4.018437 13 H 3.761068 2.128565 2.426720 3.408473 3.723218 14 C 3.467880 2.803334 3.336667 1.381370 2.106778 15 H 3.370606 3.253894 4.018437 2.120164 3.048440 16 H 4.443068 3.408473 3.723218 2.128565 2.426720 11 12 13 14 15 11 C 0.000000 12 H 1.074238 0.000000 13 H 1.073867 1.808899 0.000000 14 C 2.142042 2.419091 2.572508 0.000000 15 H 2.419091 2.193241 2.977807 1.074238 0.000000 16 H 2.572508 2.977807 2.551120 1.073867 1.808899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.206165 1.071021 0.178719 2 1 0 -1.279714 1.096621 1.250130 3 1 0 -2.124208 1.275560 -0.339501 4 6 0 -1.206165 -1.071021 0.178719 5 1 0 -2.124208 -1.275560 -0.339501 6 1 0 -1.279714 -1.096621 1.250130 7 6 0 0.000000 -1.388978 -0.414789 8 1 0 0.000000 -1.562723 -1.477152 9 6 0 0.000000 1.388978 -0.414789 10 1 0 0.000000 1.562723 -1.477152 11 6 0 1.206165 -1.071021 0.178719 12 1 0 1.279714 -1.096621 1.250130 13 1 0 2.124208 -1.275560 -0.339501 14 6 0 1.206165 1.071021 0.178719 15 1 0 1.279714 1.096621 1.250130 16 1 0 2.124208 1.275560 -0.339501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348300 3.7571433 2.3803136 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8216851431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602799555 A.U. after 8 cycles Convg = 0.4252D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139799 0.000137822 -0.000199514 2 1 0.000069969 -0.000071391 0.000024850 3 1 0.000035012 -0.000053402 0.000015054 4 6 0.000113035 -0.000256056 -0.000001619 5 1 -0.000029345 0.000046858 -0.000035319 6 1 -0.000029367 0.000083360 -0.000052900 7 6 -0.000079491 0.000107826 0.000106183 8 1 -0.000088779 0.000125752 0.000062560 9 6 0.000001884 -0.000018944 0.000169876 10 1 0.000027926 -0.000056057 0.000153906 11 6 0.000194868 -0.000200892 0.000003625 12 1 -0.000061504 0.000061697 -0.000054960 13 1 -0.000029316 0.000046878 -0.000035318 14 6 -0.000057966 0.000192986 -0.000194269 15 1 0.000037832 -0.000093055 0.000022791 16 1 0.000035042 -0.000053382 0.000015055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256056 RMS 0.000100695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102082 RMS 0.000049355 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- 0.00583 0.01403 0.01682 0.01983 0.02186 Eigenvalues --- 0.03039 0.04008 0.04071 0.05258 0.05355 Eigenvalues --- 0.06276 0.06415 0.06587 0.06735 0.07328 Eigenvalues --- 0.07580 0.07854 0.08181 0.08277 0.08678 Eigenvalues --- 0.09488 0.09808 0.10617 0.14946 0.14969 Eigenvalues --- 0.15886 0.19239 0.20766 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34492 Eigenvalues --- 0.34505 0.34598 0.35666 0.38582 0.40607 Eigenvalues --- 0.42224 0.450451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00301 0.00000 -0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00301 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00119 0.01359 -0.00941 -0.01014 A5 A6 A7 A8 A9 1 0.01089 -0.00882 0.01014 -0.01359 0.00882 A10 A11 A12 A13 A14 1 -0.00119 -0.01089 0.00941 0.00444 0.00000 A15 A16 A17 A18 A19 1 -0.00444 -0.00444 0.00000 0.00444 -0.00941 A20 A21 A22 A23 A24 1 0.01089 0.00119 0.00941 -0.01089 -0.00119 A25 A26 A27 A28 A29 1 -0.00882 0.01359 -0.01014 0.00882 -0.01359 A30 D1 D2 D3 D4 1 0.01014 0.21517 0.21826 0.21092 0.21208 D5 D6 D7 D8 D9 1 0.21517 0.20783 0.20783 0.21092 0.20358 D10 D11 D12 D13 D14 1 -0.08853 -0.08943 -0.08267 -0.08357 -0.09633 D15 D16 D17 D18 D19 1 -0.09723 -0.09633 -0.09723 -0.08267 -0.08357 D20 D21 D22 D23 D24 1 -0.08853 -0.08943 -0.08943 -0.08357 -0.08853 D25 D26 D27 D28 D29 1 -0.08267 -0.08943 -0.08357 -0.08853 -0.08267 D30 D31 D32 D33 D34 1 -0.09723 -0.09633 -0.09723 -0.09633 0.20358 D35 D36 D37 D38 D39 1 0.21092 0.20783 0.21092 0.21826 0.21517 D40 D41 D42 1 0.20783 0.21517 0.21208 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00302 0.00000 0.00000 0.00583 2 R2 -0.00411 0.00000 0.00000 0.01403 3 R3 0.58292 0.00000 -0.00011 0.01682 4 R4 -0.05313 -0.00301 0.00000 0.01983 5 R5 -0.00411 0.00000 0.00020 0.02186 6 R6 -0.00302 0.00000 -0.00014 0.03039 7 R7 -0.05313 0.00301 0.00000 0.04008 8 R8 0.00000 0.00000 0.00000 0.04071 9 R9 0.05313 -0.00301 0.00000 0.05258 10 R10 0.00000 0.00000 0.00000 0.05355 11 R11 0.05313 0.00301 0.00000 0.06276 12 R12 0.00302 0.00000 0.00000 0.06415 13 R13 0.00411 0.00000 0.00000 0.06587 14 R14 0.00302 0.00000 0.00000 0.06735 15 R15 0.00411 0.00000 0.00008 0.07328 16 R16 -0.58292 0.00000 -0.00008 0.07580 17 A1 0.02085 0.00119 0.00000 0.07854 18 A2 -0.00028 0.01359 0.00000 0.08181 19 A3 0.01425 -0.00941 0.00000 0.08277 20 A4 -0.04289 -0.01014 0.00000 0.08678 21 A5 0.04424 0.01089 -0.00009 0.09488 22 A6 -0.10992 -0.00882 0.00000 0.09808 23 A7 -0.04289 0.01014 0.00023 0.10617 24 A8 -0.00028 -0.01359 0.00000 0.14946 25 A9 -0.10992 0.00882 0.00000 0.14969 26 A10 0.02085 -0.00119 0.00000 0.15886 27 A11 0.04424 -0.01089 0.00000 0.19239 28 A12 0.01425 0.00941 0.00016 0.20766 29 A13 0.00677 0.00444 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00677 -0.00444 0.00000 0.34436 32 A16 0.00677 -0.00444 0.00000 0.34441 33 A17 0.00000 0.00000 0.00000 0.34441 34 A18 -0.00677 0.00444 0.00000 0.34441 35 A19 -0.01425 -0.00941 0.00000 0.34492 36 A20 -0.04424 0.01089 0.00002 0.34505 37 A21 -0.02085 0.00119 0.00000 0.34598 38 A22 -0.01425 0.00941 -0.00017 0.35666 39 A23 -0.04424 -0.01089 0.00000 0.38582 40 A24 -0.02085 -0.00119 0.00000 0.40607 41 A25 0.10992 -0.00882 0.00000 0.42224 42 A26 0.00028 0.01359 -0.00012 0.45045 43 A27 0.04289 -0.01014 0.000001000.00000 44 A28 0.10992 0.00882 0.000001000.00000 45 A29 0.00028 -0.01359 0.000001000.00000 46 A30 0.04289 0.01014 0.000001000.00000 47 D1 0.01621 0.21517 0.000001000.00000 48 D2 0.00000 0.21826 0.000001000.00000 49 D3 0.00336 0.21092 0.000001000.00000 50 D4 0.00000 0.21208 0.000001000.00000 51 D5 -0.01621 0.21517 0.000001000.00000 52 D6 -0.01285 0.20783 0.000001000.00000 53 D7 0.01285 0.20783 0.000001000.00000 54 D8 -0.00336 0.21092 0.000001000.00000 55 D9 0.00000 0.20358 0.000001000.00000 56 D10 -0.00700 -0.08853 0.000001000.00000 57 D11 -0.00562 -0.08943 0.000001000.00000 58 D12 0.16384 -0.08267 0.000001000.00000 59 D13 0.16522 -0.08357 0.000001000.00000 60 D14 0.05420 -0.09633 0.000001000.00000 61 D15 0.05558 -0.09723 0.000001000.00000 62 D16 -0.05420 -0.09633 0.000001000.00000 63 D17 -0.05558 -0.09723 0.000001000.00000 64 D18 -0.16384 -0.08267 0.000001000.00000 65 D19 -0.16522 -0.08357 0.000001000.00000 66 D20 0.00700 -0.08853 0.000001000.00000 67 D21 0.00562 -0.08943 0.000001000.00000 68 D22 0.00562 -0.08943 0.000001000.00000 69 D23 -0.16522 -0.08357 0.000001000.00000 70 D24 0.00700 -0.08853 0.000001000.00000 71 D25 -0.16384 -0.08267 0.000001000.00000 72 D26 -0.00562 -0.08943 0.000001000.00000 73 D27 0.16522 -0.08357 0.000001000.00000 74 D28 -0.00700 -0.08853 0.000001000.00000 75 D29 0.16384 -0.08267 0.000001000.00000 76 D30 -0.05558 -0.09723 0.000001000.00000 77 D31 -0.05420 -0.09633 0.000001000.00000 78 D32 0.05558 -0.09723 0.000001000.00000 79 D33 0.05420 -0.09633 0.000001000.00000 80 D34 0.00000 0.20358 0.000001000.00000 81 D35 0.00336 0.21092 0.000001000.00000 82 D36 -0.01285 0.20783 0.000001000.00000 83 D37 -0.00336 0.21092 0.000001000.00000 84 D38 0.00000 0.21826 0.000001000.00000 85 D39 -0.01621 0.21517 0.000001000.00000 86 D40 0.01285 0.20783 0.000001000.00000 87 D41 0.01621 0.21517 0.000001000.00000 88 D42 0.00000 0.21208 0.000001000.00000 RFO step: Lambda0=5.833691567D-03 Lambda=-4.17934734D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114496 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R2 2.02931 0.00002 0.00000 0.00009 0.00009 2.02941 R3 4.04787 0.00001 0.00000 -0.00332 -0.00344 4.04444 R4 2.61041 -0.00006 0.00000 0.00012 0.00023 2.61064 R5 2.02931 0.00002 0.00000 0.00009 0.00009 2.02941 R6 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R7 2.61041 -0.00006 0.00000 0.00014 0.00023 2.61064 R8 2.03425 -0.00010 0.00000 -0.00011 -0.00011 2.03413 R9 2.61041 -0.00006 0.00000 0.00012 0.00023 2.61064 R10 2.03425 -0.00010 0.00000 -0.00011 -0.00011 2.03413 R11 2.61041 -0.00006 0.00000 0.00014 0.00023 2.61064 R12 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R13 2.02931 0.00002 0.00000 0.00009 0.00009 2.02941 R14 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R15 2.02931 0.00002 0.00000 0.00009 0.00009 2.02941 R16 4.04787 0.00001 0.00000 -0.00332 -0.00344 4.04444 A1 2.00230 -0.00001 0.00000 -0.00055 -0.00056 2.00174 A2 1.59463 0.00000 0.00000 0.00036 0.00015 1.59477 A3 2.07467 -0.00001 0.00000 -0.00032 -0.00034 2.07432 A4 1.76244 0.00008 0.00000 0.00119 0.00135 1.76378 A5 2.08896 -0.00004 0.00000 -0.00049 -0.00047 2.08849 A6 1.80305 0.00001 0.00000 0.00110 0.00114 1.80419 A7 1.76244 0.00008 0.00000 0.00124 0.00135 1.76378 A8 1.59463 0.00000 0.00000 0.00029 0.00015 1.59477 A9 1.80305 0.00001 0.00000 0.00115 0.00114 1.80419 A10 2.00230 -0.00001 0.00000 -0.00056 -0.00056 2.00174 A11 2.08896 -0.00004 0.00000 -0.00054 -0.00047 2.08849 A12 2.07467 -0.00001 0.00000 -0.00028 -0.00034 2.07432 A13 2.05011 -0.00005 0.00000 -0.00016 0.00000 2.05011 A14 2.12332 0.00010 0.00000 0.00019 -0.00014 2.12319 A15 2.05011 -0.00005 0.00000 -0.00019 0.00000 2.05011 A16 2.05011 -0.00005 0.00000 -0.00019 0.00000 2.05011 A17 2.12332 0.00010 0.00000 0.00019 -0.00014 2.12319 A18 2.05011 -0.00005 0.00000 -0.00016 0.00000 2.05011 A19 2.07467 -0.00001 0.00000 -0.00032 -0.00034 2.07432 A20 2.08896 -0.00004 0.00000 -0.00049 -0.00047 2.08849 A21 2.00230 -0.00001 0.00000 -0.00055 -0.00056 2.00174 A22 2.07467 -0.00001 0.00000 -0.00028 -0.00034 2.07432 A23 2.08896 -0.00004 0.00000 -0.00054 -0.00047 2.08849 A24 2.00230 -0.00001 0.00000 -0.00056 -0.00056 2.00174 A25 1.80305 0.00001 0.00000 0.00110 0.00114 1.80419 A26 1.59463 0.00000 0.00000 0.00036 0.00015 1.59477 A27 1.76244 0.00008 0.00000 0.00119 0.00135 1.76378 A28 1.80305 0.00001 0.00000 0.00115 0.00114 1.80419 A29 1.59463 0.00000 0.00000 0.00029 0.00015 1.59477 A30 1.76244 0.00008 0.00000 0.00124 0.00135 1.76378 D1 2.01615 0.00001 0.00000 0.00018 -0.00038 2.01578 D2 0.00000 0.00000 0.00000 0.00054 0.00000 0.00000 D3 -2.09661 0.00001 0.00000 0.00055 0.00013 -2.09649 D4 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 D5 -2.01615 -0.00001 0.00000 0.00089 0.00038 -2.01578 D6 2.17042 0.00000 0.00000 0.00090 0.00050 2.17092 D7 -2.17042 0.00000 0.00000 0.00013 -0.00050 -2.17092 D8 2.09661 -0.00001 0.00000 0.00049 -0.00013 2.09649 D9 0.00000 0.00000 0.00000 0.00050 0.00000 0.00000 D10 -2.91852 0.00008 0.00000 0.00266 0.00262 -2.91591 D11 0.59658 0.00010 0.00000 0.00319 0.00304 0.59961 D12 -0.30440 -0.00002 0.00000 -0.00034 -0.00038 -0.30478 D13 -3.07248 -0.00001 0.00000 0.00019 0.00004 -3.07244 D14 1.63483 0.00007 0.00000 0.00168 0.00188 1.63670 D15 -1.13326 0.00008 0.00000 0.00221 0.00230 -1.13096 D16 -1.63483 -0.00007 0.00000 -0.00216 -0.00188 -1.63670 D17 1.13326 -0.00008 0.00000 -0.00269 -0.00230 1.13096 D18 0.30440 0.00002 0.00000 -0.00007 0.00038 0.30478 D19 3.07248 0.00001 0.00000 -0.00060 -0.00004 3.07244 D20 2.91852 -0.00008 0.00000 -0.00310 -0.00262 2.91591 D21 -0.59658 -0.00010 0.00000 -0.00363 -0.00304 -0.59961 D22 0.59658 0.00010 0.00000 0.00319 0.00304 0.59961 D23 -3.07248 -0.00001 0.00000 0.00019 0.00004 -3.07244 D24 -2.91852 0.00008 0.00000 0.00266 0.00262 -2.91591 D25 -0.30440 -0.00002 0.00000 -0.00034 -0.00038 -0.30478 D26 -0.59658 -0.00010 0.00000 -0.00363 -0.00304 -0.59961 D27 3.07248 0.00001 0.00000 -0.00060 -0.00004 3.07244 D28 2.91852 -0.00008 0.00000 -0.00310 -0.00262 2.91591 D29 0.30440 0.00002 0.00000 -0.00007 0.00038 0.30478 D30 -1.13326 0.00008 0.00000 0.00221 0.00230 -1.13096 D31 1.63483 0.00007 0.00000 0.00168 0.00188 1.63670 D32 1.13326 -0.00008 0.00000 -0.00269 -0.00230 1.13096 D33 -1.63483 -0.00007 0.00000 -0.00216 -0.00188 -1.63670 D34 0.00000 0.00000 0.00000 0.00050 0.00000 0.00000 D35 2.09661 -0.00001 0.00000 0.00049 -0.00013 2.09649 D36 -2.17042 0.00000 0.00000 0.00013 -0.00050 -2.17092 D37 -2.09661 0.00001 0.00000 0.00055 0.00013 -2.09649 D38 0.00000 0.00000 0.00000 0.00054 0.00000 0.00000 D39 2.01615 0.00001 0.00000 0.00018 -0.00038 2.01578 D40 2.17042 0.00000 0.00000 0.00090 0.00050 2.17092 D41 -2.01615 -0.00001 0.00000 0.00089 0.00038 -2.01578 D42 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.004883 0.001800 NO RMS Displacement 0.001079 0.001200 YES Predicted change in Energy=-2.012804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166512 -0.270341 0.009447 2 1 0 -0.036422 0.068147 1.008566 3 1 0 1.162925 -0.071042 -0.338022 4 6 0 -0.898351 1.388559 -0.824026 5 1 0 -0.106897 1.907153 -1.331918 6 1 0 -1.126915 1.766974 0.155033 7 6 0 -1.902860 0.787415 -1.557585 8 1 0 -1.715922 0.609447 -2.602598 9 6 0 -0.520052 -1.366797 -0.475255 10 1 0 -0.157969 -1.817614 -1.383182 11 6 0 -2.895920 0.041985 -0.952038 12 1 0 -3.246895 0.337882 0.019177 13 1 0 -3.624485 -0.464076 -1.557338 14 6 0 -1.831057 -1.616915 -0.118565 15 1 0 -2.156403 -1.360945 0.872710 16 1 0 -2.354663 -2.442271 -0.563443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.073915 1.808621 0.000000 4 C 2.140224 2.417602 2.572060 0.000000 5 H 2.572060 2.977377 2.552162 1.073915 0.000000 6 H 2.417602 2.191736 2.977377 1.074242 1.808621 7 C 2.802987 3.253624 3.409299 1.381492 2.128432 8 H 3.337719 4.019233 3.725470 2.106836 2.426445 9 C 1.381492 2.120068 2.128432 2.802987 3.409299 10 H 2.106836 3.048168 2.426445 3.337719 3.725470 11 C 3.224979 3.467186 4.106581 2.412453 3.376657 12 H 3.467186 3.370279 4.443121 2.707503 3.761337 13 H 4.106581 4.443121 4.955855 3.376657 4.248173 14 C 2.412453 2.707503 3.376657 3.224979 4.106581 15 H 2.707503 2.560289 3.761337 3.467186 4.443121 16 H 3.376657 3.761337 4.248173 4.106581 4.955855 6 7 8 9 10 6 H 0.000000 7 C 2.120068 0.000000 8 H 3.048168 1.076416 0.000000 9 C 3.253624 2.779249 3.140260 0.000000 10 H 4.019233 3.140260 3.131265 1.076416 0.000000 11 C 2.707503 1.381492 2.106836 2.802987 3.337719 12 H 2.560289 2.120068 3.048168 3.253624 4.019233 13 H 3.761337 2.128432 2.426445 3.409299 3.725470 14 C 3.467186 2.802987 3.337719 1.381492 2.106836 15 H 3.370279 3.253624 4.019233 2.120068 3.048168 16 H 4.443121 3.409299 3.725470 2.128432 2.426445 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.073915 1.808621 0.000000 14 C 2.140224 2.417602 2.572060 0.000000 15 H 2.417602 2.191736 2.977377 1.074242 0.000000 16 H 2.572060 2.977377 2.552162 1.073915 1.808621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.206227 1.070112 0.178484 2 1 0 -1.280144 1.095868 1.249871 3 1 0 -2.124086 1.276081 -0.339593 4 6 0 -1.206227 -1.070112 0.178484 5 1 0 -2.124086 -1.276081 -0.339593 6 1 0 -1.280144 -1.095868 1.249871 7 6 0 0.000000 -1.389624 -0.414348 8 1 0 0.000000 -1.565632 -1.476277 9 6 0 0.000000 1.389624 -0.414348 10 1 0 0.000000 1.565632 -1.476277 11 6 0 1.206227 -1.070112 0.178484 12 1 0 1.280144 -1.095868 1.249871 13 1 0 2.124086 -1.276081 -0.339593 14 6 0 1.206227 1.070112 0.178484 15 1 0 1.280144 1.095868 1.249871 16 1 0 2.124086 1.276081 -0.339593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352731 3.7586415 2.3805804 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8356934237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602801992 A.U. after 8 cycles Convg = 0.4879D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030478 -0.000004297 -0.000073966 2 1 0.000034536 -0.000042679 0.000018139 3 1 0.000005136 -0.000014794 -0.000015014 4 6 0.000009962 -0.000067295 -0.000042314 5 1 -0.000003000 -0.000002121 -0.000021381 6 1 -0.000022511 0.000046191 -0.000026512 7 6 -0.000004031 -0.000005848 0.000124414 8 1 -0.000044998 0.000063926 0.000029732 9 6 -0.000054759 0.000073179 0.000084709 10 1 0.000015065 -0.000029644 0.000076743 11 6 0.000062225 -0.000032064 -0.000038965 12 1 -0.000032011 0.000039787 -0.000027121 13 1 0.000004953 0.000003240 -0.000020872 14 6 0.000021786 0.000030935 -0.000070617 15 1 0.000025036 -0.000049083 0.000017530 16 1 0.000013088 -0.000009433 -0.000014504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124414 RMS 0.000042323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098980 RMS 0.000029320 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- 0.00583 0.01401 0.01582 0.01765 0.01983 Eigenvalues --- 0.03112 0.04004 0.04073 0.05259 0.05354 Eigenvalues --- 0.06274 0.06420 0.06594 0.06737 0.07268 Eigenvalues --- 0.07754 0.07850 0.08182 0.08280 0.08682 Eigenvalues --- 0.09403 0.09821 0.10230 0.14943 0.14967 Eigenvalues --- 0.15903 0.19248 0.20730 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34492 Eigenvalues --- 0.34511 0.34598 0.35546 0.38582 0.40609 Eigenvalues --- 0.42221 0.449421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00301 0.00000 -0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00301 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00119 0.01357 -0.00939 -0.01012 A5 A6 A7 A8 A9 1 0.01087 -0.00879 0.01012 -0.01357 0.00879 A10 A11 A12 A13 A14 1 -0.00119 -0.01087 0.00939 0.00445 0.00000 A15 A16 A17 A18 A19 1 -0.00445 -0.00445 0.00000 0.00445 -0.00939 A20 A21 A22 A23 A24 1 0.01087 0.00119 0.00939 -0.01087 -0.00119 A25 A26 A27 A28 A29 1 -0.00879 0.01357 -0.01012 0.00879 -0.01357 A30 D1 D2 D3 D4 1 0.01012 0.21514 0.21824 0.21093 0.21204 D5 D6 D7 D8 D9 1 0.21514 0.20783 0.20783 0.21093 0.20362 D10 D11 D12 D13 D14 1 -0.08853 -0.08944 -0.08272 -0.08362 -0.09633 D15 D16 D17 D18 D19 1 -0.09723 -0.09633 -0.09723 -0.08272 -0.08362 D20 D21 D22 D23 D24 1 -0.08853 -0.08944 -0.08944 -0.08362 -0.08853 D25 D26 D27 D28 D29 1 -0.08272 -0.08944 -0.08362 -0.08853 -0.08272 D30 D31 D32 D33 D34 1 -0.09723 -0.09633 -0.09723 -0.09633 0.20362 D35 D36 D37 D38 D39 1 0.21093 0.20783 0.21093 0.21824 0.21514 D40 D41 D42 1 0.20783 0.21514 0.21204 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00302 0.00000 0.00000 0.00583 2 R2 -0.00411 0.00000 0.00000 0.01401 3 R3 0.58297 0.00000 -0.00007 0.01582 4 R4 -0.05312 -0.00301 0.00007 0.01765 5 R5 -0.00411 0.00000 0.00000 0.01983 6 R6 -0.00302 0.00000 0.00002 0.03112 7 R7 -0.05312 0.00301 0.00000 0.04004 8 R8 0.00000 0.00000 0.00000 0.04073 9 R9 0.05312 -0.00301 0.00000 0.05259 10 R10 0.00000 0.00000 0.00000 0.05354 11 R11 0.05312 0.00301 0.00000 0.06274 12 R12 0.00302 0.00000 0.00000 0.06420 13 R13 0.00411 0.00000 0.00000 0.06594 14 R14 0.00302 0.00000 0.00000 0.06737 15 R15 0.00411 0.00000 0.00004 0.07268 16 R16 -0.58297 0.00000 0.00000 0.07754 17 A1 0.02095 0.00119 0.00000 0.07850 18 A2 -0.00028 0.01357 0.00000 0.08182 19 A3 0.01438 -0.00939 0.00000 0.08280 20 A4 -0.04293 -0.01012 0.00000 0.08682 21 A5 0.04448 0.01087 -0.00005 0.09403 22 A6 -0.10993 -0.00879 0.00000 0.09821 23 A7 -0.04293 0.01012 0.00012 0.10230 24 A8 -0.00028 -0.01357 0.00000 0.14943 25 A9 -0.10993 0.00879 0.00000 0.14967 26 A10 0.02095 -0.00119 0.00000 0.15903 27 A11 0.04448 -0.01087 0.00000 0.19248 28 A12 0.01438 0.00939 0.00016 0.20730 29 A13 0.00674 0.00445 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00674 -0.00445 0.00000 0.34436 32 A16 0.00674 -0.00445 0.00000 0.34441 33 A17 0.00000 0.00000 0.00000 0.34441 34 A18 -0.00674 0.00445 0.00000 0.34441 35 A19 -0.01438 -0.00939 0.00000 0.34492 36 A20 -0.04448 0.01087 -0.00001 0.34511 37 A21 -0.02095 0.00119 0.00000 0.34598 38 A22 -0.01438 0.00939 -0.00009 0.35546 39 A23 -0.04448 -0.01087 0.00000 0.38582 40 A24 -0.02095 -0.00119 0.00000 0.40609 41 A25 0.10993 -0.00879 0.00000 0.42221 42 A26 0.00028 0.01357 -0.00011 0.44942 43 A27 0.04293 -0.01012 0.000001000.00000 44 A28 0.10993 0.00879 0.000001000.00000 45 A29 0.00028 -0.01357 0.000001000.00000 46 A30 0.04293 0.01012 0.000001000.00000 47 D1 0.01629 0.21514 0.000001000.00000 48 D2 0.00000 0.21824 0.000001000.00000 49 D3 0.00332 0.21093 0.000001000.00000 50 D4 0.00000 0.21204 0.000001000.00000 51 D5 -0.01629 0.21514 0.000001000.00000 52 D6 -0.01297 0.20783 0.000001000.00000 53 D7 0.01297 0.20783 0.000001000.00000 54 D8 -0.00332 0.21093 0.000001000.00000 55 D9 0.00000 0.20362 0.000001000.00000 56 D10 -0.00698 -0.08853 0.000001000.00000 57 D11 -0.00561 -0.08944 0.000001000.00000 58 D12 0.16376 -0.08272 0.000001000.00000 59 D13 0.16514 -0.08362 0.000001000.00000 60 D14 0.05416 -0.09633 0.000001000.00000 61 D15 0.05553 -0.09723 0.000001000.00000 62 D16 -0.05416 -0.09633 0.000001000.00000 63 D17 -0.05553 -0.09723 0.000001000.00000 64 D18 -0.16376 -0.08272 0.000001000.00000 65 D19 -0.16514 -0.08362 0.000001000.00000 66 D20 0.00698 -0.08853 0.000001000.00000 67 D21 0.00561 -0.08944 0.000001000.00000 68 D22 0.00561 -0.08944 0.000001000.00000 69 D23 -0.16514 -0.08362 0.000001000.00000 70 D24 0.00698 -0.08853 0.000001000.00000 71 D25 -0.16376 -0.08272 0.000001000.00000 72 D26 -0.00561 -0.08944 0.000001000.00000 73 D27 0.16514 -0.08362 0.000001000.00000 74 D28 -0.00698 -0.08853 0.000001000.00000 75 D29 0.16376 -0.08272 0.000001000.00000 76 D30 -0.05553 -0.09723 0.000001000.00000 77 D31 -0.05416 -0.09633 0.000001000.00000 78 D32 0.05553 -0.09723 0.000001000.00000 79 D33 0.05416 -0.09633 0.000001000.00000 80 D34 0.00000 0.20362 0.000001000.00000 81 D35 0.00332 0.21093 0.000001000.00000 82 D36 -0.01297 0.20783 0.000001000.00000 83 D37 -0.00332 0.21093 0.000001000.00000 84 D38 0.00000 0.21824 0.000001000.00000 85 D39 -0.01629 0.21514 0.000001000.00000 86 D40 0.01297 0.20783 0.000001000.00000 87 D41 0.01629 0.21514 0.000001000.00000 88 D42 0.00000 0.21204 0.000001000.00000 RFO step: Lambda0=5.833358081D-03 Lambda=-9.80815482D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069272 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00001 0.00001 2.03004 R2 2.02941 0.00001 0.00000 0.00004 0.00004 2.02944 R3 4.04444 0.00003 0.00000 -0.00058 -0.00061 4.04382 R4 2.61064 -0.00006 0.00000 -0.00004 -0.00001 2.61063 R5 2.02941 0.00001 0.00000 0.00004 0.00004 2.02944 R6 2.03002 0.00000 0.00000 0.00001 0.00001 2.03004 R7 2.61064 -0.00006 0.00000 -0.00004 -0.00001 2.61063 R8 2.03413 -0.00005 0.00000 -0.00008 -0.00008 2.03405 R9 2.61064 -0.00006 0.00000 -0.00004 -0.00001 2.61063 R10 2.03413 -0.00005 0.00000 -0.00008 -0.00008 2.03405 R11 2.61064 -0.00006 0.00000 -0.00004 -0.00001 2.61063 R12 2.03002 0.00000 0.00000 0.00001 0.00001 2.03004 R13 2.02941 0.00001 0.00000 0.00004 0.00004 2.02944 R14 2.03002 0.00000 0.00000 0.00001 0.00001 2.03004 R15 2.02941 0.00001 0.00000 0.00004 0.00004 2.02944 R16 4.04444 0.00003 0.00000 -0.00058 -0.00061 4.04382 A1 2.00174 0.00000 0.00000 -0.00013 -0.00013 2.00161 A2 1.59477 0.00003 0.00000 0.00039 0.00033 1.59510 A3 2.07432 0.00000 0.00000 0.00006 0.00006 2.07438 A4 1.76378 0.00003 0.00000 0.00019 0.00024 1.76402 A5 2.08849 -0.00001 0.00000 -0.00035 -0.00034 2.08815 A6 1.80419 -0.00002 0.00000 0.00025 0.00026 1.80445 A7 1.76378 0.00003 0.00000 0.00021 0.00024 1.76402 A8 1.59477 0.00003 0.00000 0.00037 0.00033 1.59510 A9 1.80419 -0.00002 0.00000 0.00026 0.00026 1.80445 A10 2.00174 0.00000 0.00000 -0.00013 -0.00013 2.00161 A11 2.08849 -0.00001 0.00000 -0.00036 -0.00034 2.08815 A12 2.07432 0.00000 0.00000 0.00008 0.00006 2.07438 A13 2.05011 -0.00005 0.00000 -0.00025 -0.00020 2.04991 A14 2.12319 0.00010 0.00000 0.00062 0.00053 2.12371 A15 2.05011 -0.00005 0.00000 -0.00025 -0.00020 2.04991 A16 2.05011 -0.00005 0.00000 -0.00025 -0.00020 2.04991 A17 2.12319 0.00010 0.00000 0.00062 0.00053 2.12371 A18 2.05011 -0.00005 0.00000 -0.00025 -0.00020 2.04991 A19 2.07432 0.00000 0.00000 0.00006 0.00006 2.07438 A20 2.08849 -0.00001 0.00000 -0.00035 -0.00034 2.08815 A21 2.00174 0.00000 0.00000 -0.00013 -0.00013 2.00161 A22 2.07432 0.00000 0.00000 0.00008 0.00006 2.07438 A23 2.08849 -0.00001 0.00000 -0.00036 -0.00034 2.08815 A24 2.00174 0.00000 0.00000 -0.00013 -0.00013 2.00161 A25 1.80419 -0.00002 0.00000 0.00025 0.00026 1.80445 A26 1.59477 0.00003 0.00000 0.00039 0.00033 1.59510 A27 1.76378 0.00003 0.00000 0.00019 0.00024 1.76402 A28 1.80419 -0.00002 0.00000 0.00026 0.00026 1.80445 A29 1.59477 0.00003 0.00000 0.00037 0.00033 1.59510 A30 1.76378 0.00003 0.00000 0.00021 0.00024 1.76402 D1 2.01578 0.00001 0.00000 0.00013 -0.00003 2.01575 D2 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 D3 -2.09649 0.00000 0.00000 -0.00008 -0.00020 -2.09668 D4 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 D5 -2.01578 -0.00001 0.00000 0.00017 0.00003 -2.01575 D6 2.17092 -0.00001 0.00000 -0.00006 -0.00017 2.17075 D7 -2.17092 0.00001 0.00000 0.00035 0.00017 -2.17075 D8 2.09649 0.00000 0.00000 0.00037 0.00020 2.09668 D9 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 D10 -2.91591 0.00004 0.00000 0.00175 0.00174 -2.91417 D11 0.59961 0.00004 0.00000 0.00144 0.00140 0.60101 D12 -0.30478 0.00001 0.00000 0.00087 0.00086 -0.30392 D13 -3.07244 0.00001 0.00000 0.00056 0.00052 -3.07192 D14 1.63670 0.00002 0.00000 0.00112 0.00117 1.63788 D15 -1.13096 0.00002 0.00000 0.00081 0.00083 -1.13012 D16 -1.63670 -0.00002 0.00000 -0.00125 -0.00117 -1.63788 D17 1.13096 -0.00002 0.00000 -0.00095 -0.00083 1.13012 D18 0.30478 -0.00001 0.00000 -0.00098 -0.00086 0.30392 D19 3.07244 -0.00001 0.00000 -0.00067 -0.00052 3.07192 D20 2.91591 -0.00004 0.00000 -0.00187 -0.00174 2.91417 D21 -0.59961 -0.00004 0.00000 -0.00157 -0.00140 -0.60101 D22 0.59961 0.00004 0.00000 0.00144 0.00140 0.60101 D23 -3.07244 0.00001 0.00000 0.00056 0.00052 -3.07192 D24 -2.91591 0.00004 0.00000 0.00175 0.00174 -2.91417 D25 -0.30478 0.00001 0.00000 0.00087 0.00086 -0.30392 D26 -0.59961 -0.00004 0.00000 -0.00157 -0.00140 -0.60101 D27 3.07244 -0.00001 0.00000 -0.00067 -0.00052 3.07192 D28 2.91591 -0.00004 0.00000 -0.00187 -0.00174 2.91417 D29 0.30478 -0.00001 0.00000 -0.00098 -0.00086 0.30392 D30 -1.13096 0.00002 0.00000 0.00081 0.00083 -1.13012 D31 1.63670 0.00002 0.00000 0.00112 0.00117 1.63788 D32 1.13096 -0.00002 0.00000 -0.00095 -0.00083 1.13012 D33 -1.63670 -0.00002 0.00000 -0.00125 -0.00117 -1.63788 D34 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 D35 2.09649 0.00000 0.00000 0.00037 0.00020 2.09668 D36 -2.17092 0.00001 0.00000 0.00035 0.00017 -2.17075 D37 -2.09649 0.00000 0.00000 -0.00008 -0.00020 -2.09668 D38 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 D39 2.01578 0.00001 0.00000 0.00013 -0.00003 2.01575 D40 2.17092 -0.00001 0.00000 -0.00006 -0.00017 2.17075 D41 -2.01578 -0.00001 0.00000 0.00017 0.00003 -2.01575 D42 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002450 0.001800 NO RMS Displacement 0.000640 0.001200 YES Predicted change in Energy=-4.848010D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166561 -0.270105 0.009438 2 1 0 -0.035634 0.068470 1.008686 3 1 0 1.162961 -0.071348 -0.338438 4 6 0 -0.898141 1.388543 -0.823908 5 1 0 -0.106954 1.906992 -1.332406 6 1 0 -1.126314 1.767590 0.155006 7 6 0 -1.903107 0.787736 -1.557104 8 1 0 -1.716810 0.610740 -2.602352 9 6 0 -0.520115 -1.366762 -0.474630 10 1 0 -0.157515 -1.818411 -1.381886 11 6 0 -2.895994 0.041778 -0.951938 12 1 0 -3.247685 0.337560 0.019060 13 1 0 -3.624272 -0.464056 -1.557809 14 6 0 -1.831292 -1.616870 -0.118592 15 1 0 -2.157004 -1.361560 0.872741 16 1 0 -2.354357 -2.442395 -0.563841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074249 0.000000 3 H 1.073935 1.808569 0.000000 4 C 2.139899 2.417626 2.571985 0.000000 5 H 2.571985 2.977576 2.552348 1.073935 0.000000 6 H 2.417626 2.192114 2.977576 1.074249 1.808569 7 C 2.802964 3.253933 3.409390 1.381486 2.128236 8 H 3.338326 4.019951 3.726074 2.106670 2.425834 9 C 1.381486 2.120104 2.128236 2.802964 3.409390 10 H 2.106670 3.047952 2.425834 3.338326 3.726074 11 C 3.225020 3.467913 4.106616 2.412796 3.376762 12 H 3.467913 3.371801 4.443963 2.708416 3.762149 13 H 4.106616 4.443963 4.955672 3.376762 4.247846 14 C 2.412796 2.708416 3.376762 3.225020 4.106616 15 H 2.708416 2.561968 3.762149 3.467913 4.443963 16 H 3.376762 3.762149 4.247846 4.106616 4.955672 6 7 8 9 10 6 H 0.000000 7 C 2.120104 0.000000 8 H 3.047952 1.076373 0.000000 9 C 3.253933 2.779618 3.141622 0.000000 10 H 4.019951 3.141622 3.133961 1.076373 0.000000 11 C 2.708416 1.381486 2.106670 2.802964 3.338326 12 H 2.561968 2.120104 3.047952 3.253933 4.019951 13 H 3.762149 2.128236 2.425834 3.409390 3.726074 14 C 3.467913 2.802964 3.338326 1.381486 2.106670 15 H 3.371801 3.253933 4.019951 2.120104 3.047952 16 H 4.443963 3.409390 3.726074 2.128236 2.425834 11 12 13 14 15 11 C 0.000000 12 H 1.074249 0.000000 13 H 1.073935 1.808569 0.000000 14 C 2.139899 2.417626 2.571985 0.000000 15 H 2.417626 2.192114 2.977576 1.074249 0.000000 16 H 2.571985 2.977576 2.552348 1.073935 1.808569 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.206398 1.069950 0.178356 2 1 0 -1.280984 1.096057 1.249695 3 1 0 -2.123923 1.276174 -0.340252 4 6 0 -1.206398 -1.069950 0.178356 5 1 0 -2.123923 -1.276174 -0.340252 6 1 0 -1.280984 -1.096057 1.249695 7 6 0 0.000000 -1.389809 -0.413924 8 1 0 0.000000 -1.566980 -1.475616 9 6 0 0.000000 1.389809 -0.413924 10 1 0 0.000000 1.566980 -1.475616 11 6 0 1.206398 -1.069950 0.178356 12 1 0 1.280984 -1.096057 1.249695 13 1 0 2.123923 -1.276174 -0.340252 14 6 0 1.206398 1.069950 0.178356 15 1 0 1.280984 1.096057 1.249695 16 1 0 2.123923 1.276174 -0.340252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348144 3.7588575 2.3802160 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8312178686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602802479 A.U. after 7 cycles Convg = 0.7823D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015396 -0.000023153 -0.000010169 2 1 0.000000358 -0.000007485 0.000000954 3 1 -0.000000106 -0.000006754 -0.000003967 4 6 -0.000021691 -0.000013347 -0.000015096 5 1 -0.000003726 -0.000001115 -0.000006800 6 1 -0.000005963 0.000002361 -0.000003993 7 6 0.000002944 -0.000008184 0.000040156 8 1 -0.000004147 0.000005947 0.000002153 9 6 -0.000020388 0.000028162 0.000021895 10 1 0.000001659 -0.000003098 0.000006697 11 6 0.000021717 0.000015914 -0.000012314 12 1 0.000000382 0.000006638 -0.000003586 13 1 0.000003011 0.000003427 -0.000006368 14 6 0.000028012 0.000006108 -0.000007387 15 1 0.000006703 -0.000003208 0.000001361 16 1 0.000006631 -0.000002213 -0.000003535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040156 RMS 0.000012475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040091 RMS 0.000009099 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Eigenvalues --- 0.00583 0.01400 0.01649 0.01779 0.01983 Eigenvalues --- 0.03073 0.04005 0.04074 0.05261 0.05353 Eigenvalues --- 0.06273 0.06421 0.06596 0.06739 0.07273 Eigenvalues --- 0.07804 0.07850 0.08182 0.08280 0.08682 Eigenvalues --- 0.09345 0.09823 0.10147 0.14946 0.14970 Eigenvalues --- 0.15906 0.19253 0.20874 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34491 Eigenvalues --- 0.34523 0.34598 0.35594 0.38582 0.40611 Eigenvalues --- 0.42220 0.450231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 -0.00300 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00300 0.00000 -0.00300 0.00000 R11 R12 R13 R14 R15 1 0.00300 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00119 0.01357 -0.00938 -0.01012 A5 A6 A7 A8 A9 1 0.01086 -0.00877 0.01012 -0.01357 0.00877 A10 A11 A12 A13 A14 1 -0.00119 -0.01086 0.00938 0.00444 0.00000 A15 A16 A17 A18 A19 1 -0.00444 -0.00444 0.00000 0.00444 -0.00938 A20 A21 A22 A23 A24 1 0.01086 0.00119 0.00938 -0.01086 -0.00119 A25 A26 A27 A28 A29 1 -0.00877 0.01357 -0.01012 0.00877 -0.01357 A30 D1 D2 D3 D4 1 0.01012 0.21513 0.21823 0.21093 0.21203 D5 D6 D7 D8 D9 1 0.21513 0.20783 0.20783 0.21093 0.20363 D10 D11 D12 D13 D14 1 -0.08853 -0.08944 -0.08274 -0.08364 -0.09633 D15 D16 D17 D18 D19 1 -0.09723 -0.09633 -0.09723 -0.08274 -0.08364 D20 D21 D22 D23 D24 1 -0.08853 -0.08944 -0.08944 -0.08364 -0.08853 D25 D26 D27 D28 D29 1 -0.08274 -0.08944 -0.08364 -0.08853 -0.08274 D30 D31 D32 D33 D34 1 -0.09723 -0.09633 -0.09723 -0.09633 0.20363 D35 D36 D37 D38 D39 1 0.21093 0.20783 0.21093 0.21823 0.21513 D40 D41 D42 1 0.20783 0.21513 0.21203 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00302 0.00000 0.00000 0.00583 2 R2 -0.00411 0.00000 0.00000 0.01400 3 R3 0.58301 0.00000 0.00001 0.01649 4 R4 -0.05311 -0.00300 0.00001 0.01779 5 R5 -0.00411 0.00000 0.00000 0.01983 6 R6 -0.00302 0.00000 0.00000 0.03073 7 R7 -0.05311 0.00300 0.00000 0.04005 8 R8 0.00000 0.00000 0.00000 0.04074 9 R9 0.05311 -0.00300 0.00000 0.05261 10 R10 0.00000 0.00000 0.00000 0.05353 11 R11 0.05311 0.00300 0.00000 0.06273 12 R12 0.00302 0.00000 0.00000 0.06421 13 R13 0.00411 0.00000 0.00000 0.06596 14 R14 0.00302 0.00000 0.00000 0.06739 15 R15 0.00411 0.00000 0.00000 0.07273 16 R16 -0.58301 0.00000 0.00001 0.07804 17 A1 0.02098 0.00119 0.00000 0.07850 18 A2 -0.00024 0.01357 0.00000 0.08182 19 A3 0.01444 -0.00938 0.00000 0.08280 20 A4 -0.04299 -0.01012 0.00000 0.08682 21 A5 0.04453 0.01086 -0.00001 0.09345 22 A6 -0.10994 -0.00877 0.00000 0.09823 23 A7 -0.04299 0.01012 0.00002 0.10147 24 A8 -0.00024 -0.01357 0.00000 0.14946 25 A9 -0.10994 0.00877 0.00000 0.14970 26 A10 0.02098 -0.00119 0.00000 0.15906 27 A11 0.04453 -0.01086 0.00000 0.19253 28 A12 0.01444 0.00938 0.00002 0.20874 29 A13 0.00673 0.00444 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00673 -0.00444 0.00000 0.34436 32 A16 0.00673 -0.00444 0.00000 0.34441 33 A17 0.00000 0.00000 0.00000 0.34441 34 A18 -0.00673 0.00444 0.00000 0.34441 35 A19 -0.01444 -0.00938 0.00000 0.34491 36 A20 -0.04453 0.01086 0.00000 0.34523 37 A21 -0.02098 0.00119 0.00000 0.34598 38 A22 -0.01444 0.00938 -0.00001 0.35594 39 A23 -0.04453 -0.01086 0.00000 0.38582 40 A24 -0.02098 -0.00119 0.00000 0.40611 41 A25 0.10994 -0.00877 0.00000 0.42220 42 A26 0.00024 0.01357 -0.00008 0.45023 43 A27 0.04299 -0.01012 0.000001000.00000 44 A28 0.10994 0.00877 0.000001000.00000 45 A29 0.00024 -0.01357 0.000001000.00000 46 A30 0.04299 0.01012 0.000001000.00000 47 D1 0.01631 0.21513 0.000001000.00000 48 D2 0.00000 0.21823 0.000001000.00000 49 D3 0.00331 0.21093 0.000001000.00000 50 D4 0.00000 0.21203 0.000001000.00000 51 D5 -0.01631 0.21513 0.000001000.00000 52 D6 -0.01300 0.20783 0.000001000.00000 53 D7 0.01300 0.20783 0.000001000.00000 54 D8 -0.00331 0.21093 0.000001000.00000 55 D9 0.00000 0.20363 0.000001000.00000 56 D10 -0.00699 -0.08853 0.000001000.00000 57 D11 -0.00562 -0.08944 0.000001000.00000 58 D12 0.16373 -0.08274 0.000001000.00000 59 D13 0.16510 -0.08364 0.000001000.00000 60 D14 0.05411 -0.09633 0.000001000.00000 61 D15 0.05548 -0.09723 0.000001000.00000 62 D16 -0.05411 -0.09633 0.000001000.00000 63 D17 -0.05548 -0.09723 0.000001000.00000 64 D18 -0.16373 -0.08274 0.000001000.00000 65 D19 -0.16510 -0.08364 0.000001000.00000 66 D20 0.00699 -0.08853 0.000001000.00000 67 D21 0.00562 -0.08944 0.000001000.00000 68 D22 0.00562 -0.08944 0.000001000.00000 69 D23 -0.16510 -0.08364 0.000001000.00000 70 D24 0.00699 -0.08853 0.000001000.00000 71 D25 -0.16373 -0.08274 0.000001000.00000 72 D26 -0.00562 -0.08944 0.000001000.00000 73 D27 0.16510 -0.08364 0.000001000.00000 74 D28 -0.00699 -0.08853 0.000001000.00000 75 D29 0.16373 -0.08274 0.000001000.00000 76 D30 -0.05548 -0.09723 0.000001000.00000 77 D31 -0.05411 -0.09633 0.000001000.00000 78 D32 0.05548 -0.09723 0.000001000.00000 79 D33 0.05411 -0.09633 0.000001000.00000 80 D34 0.00000 0.20363 0.000001000.00000 81 D35 0.00331 0.21093 0.000001000.00000 82 D36 -0.01300 0.20783 0.000001000.00000 83 D37 -0.00331 0.21093 0.000001000.00000 84 D38 0.00000 0.21823 0.000001000.00000 85 D39 -0.01631 0.21513 0.000001000.00000 86 D40 0.01300 0.20783 0.000001000.00000 87 D41 0.01631 0.21513 0.000001000.00000 88 D42 0.00000 0.21203 0.000001000.00000 RFO step: Lambda0=5.833245576D-03 Lambda=-2.74709642D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012501 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 4.04382 0.00001 0.00000 0.00010 0.00014 4.04396 R4 2.61063 -0.00004 0.00000 -0.00010 -0.00014 2.61049 R5 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R6 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R7 2.61063 -0.00004 0.00000 -0.00011 -0.00014 2.61049 R8 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R9 2.61063 -0.00004 0.00000 -0.00010 -0.00014 2.61049 R10 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R11 2.61063 -0.00004 0.00000 -0.00011 -0.00014 2.61049 R12 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R13 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R14 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04382 0.00001 0.00000 0.00010 0.00014 4.04396 A1 2.00161 0.00000 0.00000 0.00003 0.00003 2.00165 A2 1.59510 0.00000 0.00000 0.00000 0.00007 1.59517 A3 2.07438 0.00000 0.00000 -0.00001 0.00000 2.07438 A4 1.76402 0.00000 0.00000 0.00007 0.00002 1.76405 A5 2.08815 0.00000 0.00000 -0.00005 -0.00006 2.08809 A6 1.80445 0.00000 0.00000 -0.00001 -0.00003 1.80442 A7 1.76402 0.00000 0.00000 0.00006 0.00002 1.76405 A8 1.59510 0.00000 0.00000 0.00002 0.00007 1.59517 A9 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 A10 2.00161 0.00000 0.00000 0.00004 0.00003 2.00165 A11 2.08815 0.00000 0.00000 -0.00003 -0.00006 2.08809 A12 2.07438 0.00000 0.00000 -0.00002 0.00000 2.07438 A13 2.04991 0.00000 0.00000 0.00000 -0.00005 2.04985 A14 2.12371 0.00001 0.00000 0.00006 0.00016 2.12387 A15 2.04991 0.00000 0.00000 0.00001 -0.00005 2.04985 A16 2.04991 0.00000 0.00000 0.00001 -0.00005 2.04985 A17 2.12371 0.00001 0.00000 0.00006 0.00016 2.12387 A18 2.04991 0.00000 0.00000 0.00000 -0.00005 2.04985 A19 2.07438 0.00000 0.00000 -0.00001 0.00000 2.07438 A20 2.08815 0.00000 0.00000 -0.00005 -0.00006 2.08809 A21 2.00161 0.00000 0.00000 0.00003 0.00003 2.00165 A22 2.07438 0.00000 0.00000 -0.00002 0.00000 2.07438 A23 2.08815 0.00000 0.00000 -0.00003 -0.00006 2.08809 A24 2.00161 0.00000 0.00000 0.00004 0.00003 2.00165 A25 1.80445 0.00000 0.00000 -0.00001 -0.00003 1.80442 A26 1.59510 0.00000 0.00000 0.00000 0.00007 1.59517 A27 1.76402 0.00000 0.00000 0.00007 0.00002 1.76405 A28 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 A29 1.59510 0.00000 0.00000 0.00002 0.00007 1.59517 A30 1.76402 0.00000 0.00000 0.00006 0.00002 1.76405 D1 2.01575 0.00000 0.00000 -0.00012 0.00005 2.01580 D2 0.00000 0.00000 0.00000 -0.00017 0.00000 0.00000 D3 -2.09668 0.00000 0.00000 -0.00015 -0.00001 -2.09670 D4 0.00000 0.00000 0.00000 -0.00017 0.00000 0.00000 D5 -2.01575 0.00000 0.00000 -0.00021 -0.00005 -2.01580 D6 2.17075 0.00000 0.00000 -0.00019 -0.00006 2.17069 D7 -2.17075 0.00000 0.00000 -0.00014 0.00006 -2.17069 D8 2.09668 0.00000 0.00000 -0.00018 0.00001 2.09670 D9 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 D10 -2.91417 0.00000 0.00000 0.00024 0.00025 -2.91392 D11 0.60101 0.00000 0.00000 0.00005 0.00010 0.60111 D12 -0.30392 0.00000 0.00000 0.00020 0.00021 -0.30371 D13 -3.07192 0.00000 0.00000 0.00001 0.00005 -3.07187 D14 1.63788 0.00000 0.00000 0.00025 0.00019 1.63807 D15 -1.13012 0.00000 0.00000 0.00006 0.00004 -1.13009 D16 -1.63788 0.00000 0.00000 -0.00010 -0.00019 -1.63807 D17 1.13012 0.00000 0.00000 0.00009 -0.00004 1.13009 D18 0.30392 0.00000 0.00000 -0.00007 -0.00021 0.30371 D19 3.07192 0.00000 0.00000 0.00012 -0.00005 3.07187 D20 2.91417 0.00000 0.00000 -0.00010 -0.00025 2.91392 D21 -0.60101 0.00000 0.00000 0.00009 -0.00010 -0.60111 D22 0.60101 0.00000 0.00000 0.00005 0.00010 0.60111 D23 -3.07192 0.00000 0.00000 0.00001 0.00005 -3.07187 D24 -2.91417 0.00000 0.00000 0.00024 0.00025 -2.91392 D25 -0.30392 0.00000 0.00000 0.00020 0.00021 -0.30371 D26 -0.60101 0.00000 0.00000 0.00009 -0.00010 -0.60111 D27 3.07192 0.00000 0.00000 0.00012 -0.00005 3.07187 D28 2.91417 0.00000 0.00000 -0.00010 -0.00025 2.91392 D29 0.30392 0.00000 0.00000 -0.00007 -0.00021 0.30371 D30 -1.13012 0.00000 0.00000 0.00006 0.00004 -1.13009 D31 1.63788 0.00000 0.00000 0.00025 0.00019 1.63807 D32 1.13012 0.00000 0.00000 0.00009 -0.00004 1.13009 D33 -1.63788 0.00000 0.00000 -0.00010 -0.00019 -1.63807 D34 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 D35 2.09668 0.00000 0.00000 -0.00018 0.00001 2.09670 D36 -2.17075 0.00000 0.00000 -0.00014 0.00006 -2.17069 D37 -2.09668 0.00000 0.00000 -0.00015 -0.00001 -2.09670 D38 0.00000 0.00000 0.00000 -0.00017 0.00000 0.00000 D39 2.01575 0.00000 0.00000 -0.00012 0.00005 2.01580 D40 2.17075 0.00000 0.00000 -0.00019 -0.00006 2.17069 D41 -2.01575 0.00000 0.00000 -0.00021 -0.00005 -2.01580 D42 0.00000 0.00000 0.00000 -0.00017 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-6.735768D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1399 1.5481 3.3642 -DE/DX = 0.0 ! ! R4 R(1,9) 1.3815 1.5041 1.3335 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3815 1.5041 1.3335 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3815 1.3335 1.5041 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3815 1.3335 1.5041 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(11,14) 2.1399 3.3642 1.5481 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6839 106.6416 116.4828 -DE/DX = 0.0 ! ! A2 A(2,1,4) 91.3926 112.9192 112.0087 -DE/DX = 0.0 ! ! A3 A(2,1,9) 118.8534 113.0559 121.648 -DE/DX = 0.0 ! ! A4 A(3,1,4) 101.0711 111.4187 98.0395 -DE/DX = 0.0 ! ! A5 A(3,1,9) 119.6422 112.9116 121.8687 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.3873 100.0 60.9815 -DE/DX = 0.0 ! ! A7 A(1,4,5) 101.0711 111.4187 98.0395 -DE/DX = 0.0 ! ! A8 A(1,4,6) 91.3926 112.9192 112.0087 -DE/DX = 0.0 ! ! A9 A(1,4,7) 103.3873 100.0 60.9815 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.6839 106.6416 116.4828 -DE/DX = 0.0 ! ! A11 A(5,4,7) 119.6422 112.9116 121.8687 -DE/DX = 0.0 ! ! A12 A(6,4,7) 118.8534 113.0559 121.648 -DE/DX = 0.0 ! ! A13 A(4,7,8) 117.451 115.7298 118.9731 -DE/DX = 0.0 ! ! A14 A(4,7,11) 121.6797 125.2927 125.2927 -DE/DX = 0.0 ! ! A15 A(8,7,11) 117.451 118.9731 115.7298 -DE/DX = 0.0 ! ! A16 A(1,9,10) 117.451 115.7298 118.9731 -DE/DX = 0.0 ! ! A17 A(1,9,14) 121.6797 125.2927 125.2927 -DE/DX = 0.0 ! ! A18 A(10,9,14) 117.451 118.9731 115.7298 -DE/DX = 0.0 ! ! A19 A(7,11,12) 118.8534 121.648 113.0559 -DE/DX = 0.0 ! ! A20 A(7,11,13) 119.6422 121.8687 112.9116 -DE/DX = 0.0 ! ! A21 A(12,11,13) 114.6839 116.4828 106.6416 -DE/DX = 0.0 ! ! A22 A(9,14,15) 118.8534 121.648 113.0559 -DE/DX = 0.0 ! ! A23 A(9,14,16) 119.6422 121.8687 112.9116 -DE/DX = 0.0 ! ! A24 A(15,14,16) 114.6839 116.4828 106.6416 -DE/DX = 0.0 ! ! A25 A(7,11,14) 103.3873 60.9815 100.0 -DE/DX = 0.0 ! ! A26 A(12,11,14) 91.3926 112.0087 112.9192 -DE/DX = 0.0 ! ! A27 A(13,11,14) 101.0711 98.0395 111.4187 -DE/DX = 0.0 ! ! A28 A(9,14,11) 103.3873 60.9815 100.0 -DE/DX = 0.0 ! ! A29 A(11,14,15) 91.3926 112.0087 112.9192 -DE/DX = 0.0 ! ! A30 A(11,14,16) 101.0711 98.0395 111.4187 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.4938 119.9904 122.8775 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -120.1312 -120.4182 -115.0217 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -115.4938 -119.9904 -122.8775 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 124.375 119.5914 122.1008 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -124.375 -119.5914 -122.1008 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 120.1312 120.4182 115.0217 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -166.9698 -179.0583 179.9014 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) 34.4354 1.7203 0.7031 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -17.4133 -57.8737 -0.3857 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) -176.0081 122.9048 -179.584 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 93.8434 60.6224 80.6077 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) -64.7514 -118.599 -98.5906 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -93.8434 -60.6224 -80.6077 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) 64.7514 118.599 98.5906 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 17.4133 57.8737 0.3857 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) 176.0081 -122.9048 179.584 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 166.9698 179.0583 -179.9014 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) -34.4354 -1.7203 -0.7031 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 34.4354 0.7031 1.7203 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) -176.0081 -179.584 122.9048 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -166.9698 179.9014 -179.0583 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -17.4133 -0.3857 -57.8737 -DE/DX = 0.0 ! ! D26 D(1,9,14,15) -34.4354 -0.7031 -1.7203 -DE/DX = 0.0 ! ! D27 D(1,9,14,16) 176.0081 179.584 -122.9048 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 166.9698 -179.9014 179.0583 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 17.4133 0.3857 57.8737 -DE/DX = 0.0 ! ! D30 D(4,7,11,14) -64.7514 -98.5906 -118.599 -DE/DX = 0.0 ! ! D31 D(8,7,11,14) 93.8434 80.6077 60.6224 -DE/DX = 0.0 ! ! D32 D(1,9,14,11) 64.7514 98.5906 118.599 -DE/DX = 0.0 ! ! D33 D(10,9,14,11) -93.8434 -80.6077 -60.6224 -DE/DX = 0.0 ! ! D34 D(7,11,14,9) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D35 D(7,11,14,15) 120.1312 115.0217 120.4182 -DE/DX = 0.0 ! ! D36 D(7,11,14,16) -124.375 -122.1008 -119.5914 -DE/DX = 0.0 ! ! D37 D(12,11,14,9) -120.1312 -115.0217 -120.4182 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 115.4938 122.8775 119.9904 -DE/DX = 0.0 ! ! D40 D(13,11,14,9) 124.375 122.1008 119.5914 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -115.4938 -122.8775 -119.9904 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 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 0.166561 -0.270105 0.009438 2 1 0 -0.035634 0.068470 1.008686 3 1 0 1.162961 -0.071348 -0.338438 4 6 0 -0.898141 1.388543 -0.823908 5 1 0 -0.106954 1.906992 -1.332406 6 1 0 -1.126314 1.767590 0.155006 7 6 0 -1.903107 0.787736 -1.557104 8 1 0 -1.716810 0.610740 -2.602352 9 6 0 -0.520115 -1.366762 -0.474630 10 1 0 -0.157515 -1.818411 -1.381886 11 6 0 -2.895994 0.041778 -0.951938 12 1 0 -3.247685 0.337560 0.019060 13 1 0 -3.624272 -0.464056 -1.557809 14 6 0 -1.831292 -1.616870 -0.118592 15 1 0 -2.157004 -1.361560 0.872741 16 1 0 -2.354357 -2.442395 -0.563841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074249 0.000000 3 H 1.073935 1.808569 0.000000 4 C 2.139899 2.417626 2.571985 0.000000 5 H 2.571985 2.977576 2.552348 1.073935 0.000000 6 H 2.417626 2.192114 2.977576 1.074249 1.808569 7 C 2.802964 3.253933 3.409390 1.381486 2.128236 8 H 3.338326 4.019951 3.726074 2.106670 2.425834 9 C 1.381486 2.120104 2.128236 2.802964 3.409390 10 H 2.106670 3.047952 2.425834 3.338326 3.726074 11 C 3.225020 3.467913 4.106616 2.412796 3.376762 12 H 3.467913 3.371801 4.443963 2.708416 3.762149 13 H 4.106616 4.443963 4.955672 3.376762 4.247846 14 C 2.412796 2.708416 3.376762 3.225020 4.106616 15 H 2.708416 2.561968 3.762149 3.467913 4.443963 16 H 3.376762 3.762149 4.247846 4.106616 4.955672 6 7 8 9 10 6 H 0.000000 7 C 2.120104 0.000000 8 H 3.047952 1.076373 0.000000 9 C 3.253933 2.779618 3.141622 0.000000 10 H 4.019951 3.141622 3.133961 1.076373 0.000000 11 C 2.708416 1.381486 2.106670 2.802964 3.338326 12 H 2.561968 2.120104 3.047952 3.253933 4.019951 13 H 3.762149 2.128236 2.425834 3.409390 3.726074 14 C 3.467913 2.802964 3.338326 1.381486 2.106670 15 H 3.371801 3.253933 4.019951 2.120104 3.047952 16 H 4.443963 3.409390 3.726074 2.128236 2.425834 11 12 13 14 15 11 C 0.000000 12 H 1.074249 0.000000 13 H 1.073935 1.808569 0.000000 14 C 2.139899 2.417626 2.571985 0.000000 15 H 2.417626 2.192114 2.977576 1.074249 0.000000 16 H 2.571985 2.977576 2.552348 1.073935 1.808569 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.206398 1.069950 0.178356 2 1 0 -1.280984 1.096057 1.249695 3 1 0 -2.123923 1.276174 -0.340252 4 6 0 -1.206398 -1.069950 0.178356 5 1 0 -2.123923 -1.276174 -0.340252 6 1 0 -1.280984 -1.096057 1.249695 7 6 0 0.000000 -1.389809 -0.413924 8 1 0 0.000000 -1.566980 -1.475616 9 6 0 0.000000 1.389809 -0.413924 10 1 0 0.000000 1.566980 -1.475616 11 6 0 1.206398 -1.069950 0.178356 12 1 0 1.280984 -1.096057 1.249695 13 1 0 2.123923 -1.276174 -0.340252 14 6 0 1.206398 1.069950 0.178356 15 1 0 1.280984 1.096057 1.249695 16 1 0 2.123923 1.276174 -0.340252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348144 3.7588575 2.3802160 ********************************************************************** 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 -- -11.16954 -11.16898 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09237 -1.03908 -0.94468 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56346 -0.54065 -0.52288 -0.50443 -0.48521 Alpha occ. eigenvalues -- -0.47661 -0.31349 -0.29213 Alpha virt. eigenvalues -- 0.14561 0.17069 0.26438 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35698 0.37637 0.38687 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43028 0.48103 0.53550 Alpha virt. eigenvalues -- 0.59314 0.63303 0.84103 0.87178 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00486 1.01016 1.07036 Alpha virt. eigenvalues -- 1.08305 1.09471 1.12986 1.16180 1.18652 Alpha virt. eigenvalues -- 1.25689 1.25783 1.31741 1.32585 1.32650 Alpha virt. eigenvalues -- 1.36835 1.37296 1.37359 1.40833 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46676 1.47396 1.61232 1.78582 Alpha virt. eigenvalues -- 1.84850 1.86660 1.97389 2.11065 2.63466 Alpha virt. eigenvalues -- 2.69575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342151 0.395183 0.392453 0.081167 -0.009496 -0.016289 2 H 0.395183 0.477436 -0.023488 -0.016289 0.000227 -0.001576 3 H 0.392453 -0.023488 0.468334 -0.009496 -0.000081 0.000227 4 C 0.081167 -0.016289 -0.009496 5.342151 0.392453 0.395183 5 H -0.009496 0.000227 -0.000081 0.392453 0.468334 -0.023488 6 H -0.016289 -0.001576 0.000227 0.395183 -0.023488 0.477436 7 C -0.032998 -0.000075 0.000417 0.439237 -0.044217 -0.054297 8 H 0.000474 -0.000006 -0.000007 -0.043468 -0.002369 0.002374 9 C 0.439237 -0.054297 -0.044217 -0.032998 0.000417 -0.000075 10 H -0.043468 0.002374 -0.002369 0.000474 -0.000007 -0.000006 11 C -0.020012 0.000333 0.000120 -0.105806 0.003246 0.000909 12 H 0.000333 -0.000069 -0.000004 0.000909 -0.000029 0.001745 13 H 0.000120 -0.000004 -0.000001 0.003246 -0.000059 -0.000029 14 C -0.105806 0.000909 0.003246 -0.020012 0.000120 0.000333 15 H 0.000909 0.001745 -0.000029 0.000333 -0.000004 -0.000069 16 H 0.003246 -0.000029 -0.000059 0.000120 -0.000001 -0.000004 7 8 9 10 11 12 1 C -0.032998 0.000474 0.439237 -0.043468 -0.020012 0.000333 2 H -0.000075 -0.000006 -0.054297 0.002374 0.000333 -0.000069 3 H 0.000417 -0.000007 -0.044217 -0.002369 0.000120 -0.000004 4 C 0.439237 -0.043468 -0.032998 0.000474 -0.105806 0.000909 5 H -0.044217 -0.002369 0.000417 -0.000007 0.003246 -0.000029 6 H -0.054297 0.002374 -0.000075 -0.000006 0.000909 0.001745 7 C 5.281939 0.407752 -0.086032 -0.000293 0.439237 -0.054297 8 H 0.407752 0.469751 -0.000293 0.000041 -0.043468 0.002374 9 C -0.086032 -0.000293 5.281939 0.407752 -0.032998 -0.000075 10 H -0.000293 0.000041 0.407752 0.469751 0.000474 -0.000006 11 C 0.439237 -0.043468 -0.032998 0.000474 5.342151 0.395183 12 H -0.054297 0.002374 -0.000075 -0.000006 0.395183 0.477436 13 H -0.044217 -0.002369 0.000417 -0.000007 0.392453 -0.023488 14 C -0.032998 0.000474 0.439237 -0.043468 0.081167 -0.016289 15 H -0.000075 -0.000006 -0.054297 0.002374 -0.016289 -0.001576 16 H 0.000417 -0.000007 -0.044217 -0.002369 -0.009496 0.000227 13 14 15 16 1 C 0.000120 -0.105806 0.000909 0.003246 2 H -0.000004 0.000909 0.001745 -0.000029 3 H -0.000001 0.003246 -0.000029 -0.000059 4 C 0.003246 -0.020012 0.000333 0.000120 5 H -0.000059 0.000120 -0.000004 -0.000001 6 H -0.000029 0.000333 -0.000069 -0.000004 7 C -0.044217 -0.032998 -0.000075 0.000417 8 H -0.002369 0.000474 -0.000006 -0.000007 9 C 0.000417 0.439237 -0.054297 -0.044217 10 H -0.000007 -0.043468 0.002374 -0.002369 11 C 0.392453 0.081167 -0.016289 -0.009496 12 H -0.023488 -0.016289 -0.001576 0.000227 13 H 0.468334 -0.009496 0.000227 -0.000081 14 C -0.009496 5.342151 0.395183 0.392453 15 H 0.000227 0.395183 0.477436 -0.023488 16 H -0.000081 0.392453 -0.023488 0.468334 Mulliken atomic charges: 1 1 C -0.427207 2 H 0.217628 3 H 0.214953 4 C -0.427207 5 H 0.214953 6 H 0.217628 7 C -0.219500 8 H 0.208752 9 C -0.219500 10 H 0.208752 11 C -0.427207 12 H 0.217628 13 H 0.214953 14 C -0.427207 15 H 0.217628 16 H 0.214953 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005374 2 H 0.000000 3 H 0.000000 4 C 0.005374 5 H 0.000000 6 H 0.000000 7 C -0.010748 8 H 0.000000 9 C -0.010748 10 H 0.000000 11 C 0.005374 12 H 0.000000 13 H 0.000000 14 C 0.005374 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 587.7935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7143 YY= -44.8248 ZZ= -36.1434 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1799 YY= -5.9307 ZZ= 2.7508 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4127 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4201 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2477 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7748 YYYY= -435.1730 ZZZZ= -89.1418 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4731 XXZZ= -68.2338 YYZZ= -75.9981 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288312178686D+02 E-N=-9.960076630043D+02 KE= 2.312132252529D+02 Symmetry A1 KE= 7.439051404567D+01 Symmetry A2 KE= 3.974671943450D+01 Symmetry B1 KE= 4.104592796234D+01 Symmetry B2 KE= 7.603006381043D+01 Atom 14 needs constant BL= 1.5041330800 but is 1.3814857683 Input z-matrix variables are not compatible with final structure. 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|23-Feb-2009|0||# opt=qst2 freq hf/3-21g geom=connectivity||QST2 Amended||0,1|C,0.1665606146,-0.27010 46522,0.0094384193|H,-0.0356335916,0.0684700291,1.0086863133|H,1.16296 07944,-0.0713481656,-0.3384382221|C,-0.898140829,1.3885433832,-0.82390 82172|H,-0.10695367,1.9069915316,-1.3324060183|H,-1.1263143621,1.76759 00295,0.15500554|C,-1.903107004,0.7877355171,-1.5571038413|H,-1.716809 6168,0.6107398556,-2.6023523135|C,-0.5201154082,-1.3667616963,-0.47463 00628|H,-0.1575153223,-1.8184109959,-1.3818856151|C,-2.8959938562,0.04 17776552,-0.9519381656|H,-3.2476848858,0.3375603532,0.0190601251|H,-3. 6242718792,-0.4640555645,-1.5578090198|C,-1.8312924126,-1.6168703802,- 0.1185915291|H,-2.1570041153,-1.3615596473,0.8727408984|H,-2.354357414 8,-2.4423952618,-0.5638412235||Version=IA32W-G03RevE.01|State=1-A1|HF= -231.6028025|RMSD=7.823e-009|RMSF=1.248e-005|Thermal=0.|Dipole=-0.0161 142,0.0184554,0.0573204|PG=C02V [SGV(C2H2),X(C4H8)]||@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 3 minutes 15.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 23 22:06:20 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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=1,46=1/3; 99//99; ------------ QST2 Amended ------------ Redundant internal coordinates taken from checkpoint file: G:/Modelling/Physical/Transition States/QST2/danielgodfrey_qst2_amend.chk Charge = 0 Multiplicity = 1 C,0,0.1665606146,-0.2701046522,0.0094384193 H,0,-0.0356335916,0.0684700291,1.0086863133 H,0,1.1629607944,-0.0713481656,-0.3384382221 C,0,-0.898140829,1.3885433832,-0.8239082172 H,0,-0.10695367,1.9069915316,-1.3324060183 H,0,-1.1263143621,1.7675900295,0.15500554 C,0,-1.903107004,0.7877355171,-1.5571038413 H,0,-1.7168096168,0.6107398556,-2.6023523135 C,0,-0.5201154082,-1.3667616963,-0.4746300628 H,0,-0.1575153223,-1.8184109959,-1.3818856151 C,0,-2.8959938562,0.0417776552,-0.9519381656 H,0,-3.2476848858,0.3375603532,0.0190601251 H,0,-3.6242718792,-0.4640555645,-1.5578090198 C,0,-1.8312924126,-1.6168703802,-0.1185915291 H,0,-2.1570041153,-1.3615596473,0.8727408984 H,0,-2.3543574148,-2.4423952618,-0.5638412235 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1399 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0739 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3815 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0764 calculate D2E/DX2 analytically ! ! R9 R(7,11) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0764 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.3815 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0739 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(11,14) 2.1399 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6839 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 91.3926 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 118.8534 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 101.0711 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 119.6422 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 103.3873 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 101.0711 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 91.3926 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 103.3873 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.6839 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 119.6422 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 118.8534 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 117.451 calculate D2E/DX2 analytically ! ! A14 A(4,7,11) 121.6797 calculate D2E/DX2 analytically ! ! A15 A(8,7,11) 117.451 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 117.451 calculate D2E/DX2 analytically ! ! A17 A(1,9,14) 121.6797 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 117.451 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 118.8534 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 119.6422 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 114.6839 calculate D2E/DX2 analytically ! ! A22 A(9,14,15) 118.8534 calculate D2E/DX2 analytically ! ! A23 A(9,14,16) 119.6422 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 114.6839 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 103.3873 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 91.3926 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 101.0711 calculate D2E/DX2 analytically ! ! A28 A(9,14,11) 103.3873 calculate D2E/DX2 analytically ! ! A29 A(11,14,15) 91.3926 calculate D2E/DX2 analytically ! ! A30 A(11,14,16) 101.0711 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 115.4938 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -120.1312 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -115.4938 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) 124.375 calculate D2E/DX2 analytically ! ! D7 D(9,1,4,5) -124.375 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,6) 120.1312 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -166.9698 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,14) 34.4354 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,10) -17.4133 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,14) -176.0081 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,10) 93.8434 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,14) -64.7514 calculate D2E/DX2 analytically ! ! D16 D(1,4,7,8) -93.8434 calculate D2E/DX2 analytically ! ! D17 D(1,4,7,11) 64.7514 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,8) 17.4133 calculate D2E/DX2 analytically ! ! D19 D(5,4,7,11) 176.0081 calculate D2E/DX2 analytically ! ! D20 D(6,4,7,8) 166.9698 calculate D2E/DX2 analytically ! ! D21 D(6,4,7,11) -34.4354 calculate D2E/DX2 analytically ! ! D22 D(4,7,11,12) 34.4354 calculate D2E/DX2 analytically ! ! D23 D(4,7,11,13) -176.0081 calculate D2E/DX2 analytically ! ! D24 D(8,7,11,12) -166.9698 calculate D2E/DX2 analytically ! ! D25 D(8,7,11,13) -17.4133 calculate D2E/DX2 analytically ! ! D26 D(1,9,14,15) -34.4354 calculate D2E/DX2 analytically ! ! D27 D(1,9,14,16) 176.0081 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) 166.9698 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) 17.4133 calculate D2E/DX2 analytically ! ! D30 D(4,7,11,14) -64.7514 calculate D2E/DX2 analytically ! ! D31 D(8,7,11,14) 93.8434 calculate D2E/DX2 analytically ! ! D32 D(1,9,14,11) 64.7514 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,11) -93.8434 calculate D2E/DX2 analytically ! ! D34 D(7,11,14,9) 0.0 calculate D2E/DX2 analytically ! ! D35 D(7,11,14,15) 120.1312 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,16) -124.375 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,9) -120.1312 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 115.4938 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,9) 124.375 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -115.4938 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) 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 0.166561 -0.270105 0.009438 2 1 0 -0.035634 0.068470 1.008686 3 1 0 1.162961 -0.071348 -0.338438 4 6 0 -0.898141 1.388543 -0.823908 5 1 0 -0.106954 1.906992 -1.332406 6 1 0 -1.126314 1.767590 0.155006 7 6 0 -1.903107 0.787736 -1.557104 8 1 0 -1.716810 0.610740 -2.602352 9 6 0 -0.520115 -1.366762 -0.474630 10 1 0 -0.157515 -1.818411 -1.381886 11 6 0 -2.895994 0.041778 -0.951938 12 1 0 -3.247685 0.337560 0.019060 13 1 0 -3.624272 -0.464056 -1.557809 14 6 0 -1.831292 -1.616870 -0.118592 15 1 0 -2.157004 -1.361560 0.872741 16 1 0 -2.354357 -2.442395 -0.563841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074249 0.000000 3 H 1.073935 1.808569 0.000000 4 C 2.139899 2.417626 2.571985 0.000000 5 H 2.571985 2.977576 2.552348 1.073935 0.000000 6 H 2.417626 2.192114 2.977576 1.074249 1.808569 7 C 2.802964 3.253933 3.409390 1.381486 2.128236 8 H 3.338326 4.019951 3.726074 2.106670 2.425834 9 C 1.381486 2.120104 2.128236 2.802964 3.409390 10 H 2.106670 3.047952 2.425834 3.338326 3.726074 11 C 3.225020 3.467913 4.106616 2.412796 3.376762 12 H 3.467913 3.371801 4.443963 2.708416 3.762149 13 H 4.106616 4.443963 4.955672 3.376762 4.247846 14 C 2.412796 2.708416 3.376762 3.225020 4.106616 15 H 2.708416 2.561968 3.762149 3.467913 4.443963 16 H 3.376762 3.762149 4.247846 4.106616 4.955672 6 7 8 9 10 6 H 0.000000 7 C 2.120104 0.000000 8 H 3.047952 1.076373 0.000000 9 C 3.253933 2.779618 3.141622 0.000000 10 H 4.019951 3.141622 3.133961 1.076373 0.000000 11 C 2.708416 1.381486 2.106670 2.802964 3.338326 12 H 2.561968 2.120104 3.047952 3.253933 4.019951 13 H 3.762149 2.128236 2.425834 3.409390 3.726074 14 C 3.467913 2.802964 3.338326 1.381486 2.106670 15 H 3.371801 3.253933 4.019951 2.120104 3.047952 16 H 4.443963 3.409390 3.726074 2.128236 2.425834 11 12 13 14 15 11 C 0.000000 12 H 1.074249 0.000000 13 H 1.073935 1.808569 0.000000 14 C 2.139899 2.417626 2.571985 0.000000 15 H 2.417626 2.192114 2.977576 1.074249 0.000000 16 H 2.571985 2.977576 2.552348 1.073935 1.808569 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 -1.206398 1.069950 0.178356 2 1 0 -1.280984 1.096057 1.249695 3 1 0 -2.123923 1.276174 -0.340252 4 6 0 -1.206398 -1.069950 0.178356 5 1 0 -2.123923 -1.276174 -0.340252 6 1 0 -1.280984 -1.096057 1.249695 7 6 0 0.000000 -1.389809 -0.413924 8 1 0 0.000000 -1.566980 -1.475616 9 6 0 0.000000 1.389809 -0.413924 10 1 0 0.000000 1.566980 -1.475616 11 6 0 1.206398 -1.069950 0.178356 12 1 0 1.280984 -1.096057 1.249695 13 1 0 2.123923 -1.276174 -0.340252 14 6 0 1.206398 1.069950 0.178356 15 1 0 1.280984 1.096057 1.249695 16 1 0 2.123923 1.276174 -0.340252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348144 3.7588575 2.3802160 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8312178686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the checkpoint file: G:/Modelling/Physical/Transition States/QST2/danielgodfrey_qst2_amend.chk 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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602802479 A.U. after 1 cycles Convg = 0.1181D-08 -V/T = 2.0017 S**2 = 0.0000 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. Store integrals in memory, NReq= 4652374. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 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. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652566. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 17 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.48D-15 Conv= 1.00D-12. Inverted reduced A of dimension 134 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. ********************************************************************** 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 -- -11.16954 -11.16898 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09237 -1.03908 -0.94468 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66472 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56346 -0.54065 -0.52288 -0.50443 -0.48521 Alpha occ. eigenvalues -- -0.47661 -0.31349 -0.29213 Alpha virt. eigenvalues -- 0.14561 0.17069 0.26438 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35698 0.37637 0.38687 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43028 0.48103 0.53550 Alpha virt. eigenvalues -- 0.59314 0.63303 0.84103 0.87178 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00486 1.01016 1.07036 Alpha virt. eigenvalues -- 1.08305 1.09471 1.12986 1.16180 1.18652 Alpha virt. eigenvalues -- 1.25689 1.25783 1.31741 1.32585 1.32650 Alpha virt. eigenvalues -- 1.36835 1.37296 1.37359 1.40833 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46676 1.47396 1.61232 1.78582 Alpha virt. eigenvalues -- 1.84850 1.86660 1.97389 2.11065 2.63466 Alpha virt. eigenvalues -- 2.69575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342151 0.395183 0.392453 0.081167 -0.009496 -0.016289 2 H 0.395183 0.477436 -0.023488 -0.016289 0.000227 -0.001576 3 H 0.392453 -0.023488 0.468334 -0.009496 -0.000081 0.000227 4 C 0.081167 -0.016289 -0.009496 5.342151 0.392453 0.395183 5 H -0.009496 0.000227 -0.000081 0.392453 0.468334 -0.023488 6 H -0.016289 -0.001576 0.000227 0.395183 -0.023488 0.477436 7 C -0.032998 -0.000075 0.000417 0.439237 -0.044217 -0.054297 8 H 0.000474 -0.000006 -0.000007 -0.043468 -0.002369 0.002374 9 C 0.439237 -0.054297 -0.044217 -0.032998 0.000417 -0.000075 10 H -0.043468 0.002374 -0.002369 0.000474 -0.000007 -0.000006 11 C -0.020012 0.000333 0.000120 -0.105806 0.003246 0.000909 12 H 0.000333 -0.000069 -0.000004 0.000909 -0.000029 0.001745 13 H 0.000120 -0.000004 -0.000001 0.003246 -0.000059 -0.000029 14 C -0.105806 0.000909 0.003246 -0.020012 0.000120 0.000333 15 H 0.000909 0.001745 -0.000029 0.000333 -0.000004 -0.000069 16 H 0.003246 -0.000029 -0.000059 0.000120 -0.000001 -0.000004 7 8 9 10 11 12 1 C -0.032998 0.000474 0.439237 -0.043468 -0.020012 0.000333 2 H -0.000075 -0.000006 -0.054297 0.002374 0.000333 -0.000069 3 H 0.000417 -0.000007 -0.044217 -0.002369 0.000120 -0.000004 4 C 0.439237 -0.043468 -0.032998 0.000474 -0.105806 0.000909 5 H -0.044217 -0.002369 0.000417 -0.000007 0.003246 -0.000029 6 H -0.054297 0.002374 -0.000075 -0.000006 0.000909 0.001745 7 C 5.281939 0.407752 -0.086032 -0.000293 0.439237 -0.054297 8 H 0.407752 0.469751 -0.000293 0.000041 -0.043468 0.002374 9 C -0.086032 -0.000293 5.281939 0.407752 -0.032998 -0.000075 10 H -0.000293 0.000041 0.407752 0.469751 0.000474 -0.000006 11 C 0.439237 -0.043468 -0.032998 0.000474 5.342151 0.395183 12 H -0.054297 0.002374 -0.000075 -0.000006 0.395183 0.477436 13 H -0.044217 -0.002369 0.000417 -0.000007 0.392453 -0.023488 14 C -0.032998 0.000474 0.439237 -0.043468 0.081167 -0.016289 15 H -0.000075 -0.000006 -0.054297 0.002374 -0.016289 -0.001576 16 H 0.000417 -0.000007 -0.044217 -0.002369 -0.009496 0.000227 13 14 15 16 1 C 0.000120 -0.105806 0.000909 0.003246 2 H -0.000004 0.000909 0.001745 -0.000029 3 H -0.000001 0.003246 -0.000029 -0.000059 4 C 0.003246 -0.020012 0.000333 0.000120 5 H -0.000059 0.000120 -0.000004 -0.000001 6 H -0.000029 0.000333 -0.000069 -0.000004 7 C -0.044217 -0.032998 -0.000075 0.000417 8 H -0.002369 0.000474 -0.000006 -0.000007 9 C 0.000417 0.439237 -0.054297 -0.044217 10 H -0.000007 -0.043468 0.002374 -0.002369 11 C 0.392453 0.081167 -0.016289 -0.009496 12 H -0.023488 -0.016289 -0.001576 0.000227 13 H 0.468334 -0.009496 0.000227 -0.000081 14 C -0.009496 5.342151 0.395183 0.392453 15 H 0.000227 0.395183 0.477436 -0.023488 16 H -0.000081 0.392453 -0.023488 0.468334 Mulliken atomic charges: 1 1 C -0.427207 2 H 0.217628 3 H 0.214953 4 C -0.427207 5 H 0.214953 6 H 0.217628 7 C -0.219500 8 H 0.208752 9 C -0.219500 10 H 0.208752 11 C -0.427207 12 H 0.217628 13 H 0.214953 14 C -0.427207 15 H 0.217628 16 H 0.214953 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005374 2 H 0.000000 3 H 0.000000 4 C 0.005374 5 H 0.000000 6 H 0.000000 7 C -0.010748 8 H 0.000000 9 C -0.010748 10 H 0.000000 11 C 0.005374 12 H 0.000000 13 H 0.000000 14 C 0.005374 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.064382 2 H 0.003688 3 H 0.004936 4 C 0.064382 5 H 0.004936 6 H 0.003688 7 C -0.168917 8 H 0.022906 9 C -0.168917 10 H 0.022906 11 C 0.064382 12 H 0.003688 13 H 0.004936 14 C 0.064382 15 H 0.003688 16 H 0.004936 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073005 2 H 0.000000 3 H 0.000000 4 C 0.073005 5 H 0.000000 6 H 0.000000 7 C -0.146011 8 H 0.000000 9 C -0.146011 10 H 0.000000 11 C 0.073005 12 H 0.000000 13 H 0.000000 14 C 0.073005 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7143 YY= -44.8248 ZZ= -36.1434 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1799 YY= -5.9307 ZZ= 2.7508 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4127 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4201 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2477 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7748 YYYY= -435.1730 ZZZZ= -89.1418 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4731 XXZZ= -68.2338 YYZZ= -75.9981 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288312178686D+02 E-N=-9.960076625513D+02 KE= 2.312132250980D+02 Symmetry A1 KE= 7.439051399512D+01 Symmetry A2 KE= 3.974671940644D+01 Symmetry B1 KE= 4.104592793272D+01 Symmetry B2 KE= 7.603006376368D+01 Exact polarizability: 74.237 0.000 63.745 0.000 0.000 50.335 Approx polarizability: 74.157 0.000 59.560 0.000 0.000 47.597 Full mass-weighted force constant matrix: Low frequencies --- -840.0365 -0.0163 -0.0004 -0.0001 1.5572 3.1863 Low frequencies --- 5.3828 155.3337 382.0280 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1570916 6.2480352 0.3271272 Diagonal vibrational hyperpolarizability: 0.0000029 0.0000315 -0.5179857 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 A2 A1 Frequencies -- -840.0365 155.3337 382.0280 Red. masses -- 8.4535 2.2248 5.3904 Frc consts -- 3.5146 0.0316 0.4635 IR Inten -- 1.6231 0.0000 0.0610 Raman Activ -- 27.0137 0.1940 42.0443 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.40 -0.03 0.04 -0.01 0.16 0.01 -0.29 0.00 2 1 0.06 -0.27 -0.03 0.22 -0.12 0.17 0.00 -0.08 0.00 3 1 -0.01 0.02 -0.03 -0.04 0.05 0.33 0.02 -0.28 -0.01 4 6 0.06 -0.40 -0.03 -0.04 -0.01 -0.16 0.01 0.29 0.00 5 1 -0.01 -0.02 -0.03 0.04 0.05 -0.33 0.02 0.28 -0.01 6 1 0.06 0.27 -0.03 -0.22 -0.12 -0.17 0.00 0.08 0.00 7 6 -0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 0.00 8 1 -0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.36 -0.03 9 6 -0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 0.00 10 1 -0.05 0.00 0.00 -0.19 0.00 0.00 0.00 -0.36 -0.03 11 6 0.06 0.40 0.03 -0.04 0.01 0.16 -0.01 0.29 0.00 12 1 0.06 -0.27 0.03 -0.22 0.12 0.17 0.00 0.08 0.00 13 1 -0.01 0.02 0.03 0.04 -0.05 0.33 -0.02 0.28 -0.01 14 6 0.06 -0.40 0.03 0.04 0.01 -0.16 -0.01 -0.29 0.00 15 1 0.06 0.27 0.03 0.22 0.12 -0.17 0.00 -0.08 0.00 16 1 -0.01 -0.02 0.03 -0.04 -0.05 -0.33 -0.02 -0.28 -0.01 4 5 6 A2 B2 A1 Frequencies -- 395.2514 441.9291 459.3294 Red. masses -- 4.5465 2.1412 2.1546 Frc consts -- 0.4185 0.2464 0.2678 IR Inten -- 0.0000 12.2273 0.0033 Raman Activ -- 21.0796 18.1713 1.7839 Depolar (P) -- 0.7500 0.7500 0.1179 Depolar (U) -- 0.8571 0.8571 0.2109 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 1 -0.17 0.22 0.04 -0.06 -0.24 -0.09 0.20 0.18 0.06 3 1 -0.16 0.23 0.04 0.00 -0.04 -0.09 -0.02 -0.03 0.14 4 6 0.16 0.21 -0.04 0.00 -0.08 0.09 0.05 -0.07 0.05 5 1 0.16 0.23 -0.04 0.00 -0.04 0.09 -0.02 0.03 0.14 6 1 0.17 0.22 -0.04 0.06 -0.24 0.09 0.20 -0.18 0.06 7 6 0.14 0.00 0.00 0.00 0.15 -0.01 0.00 0.14 -0.12 8 1 0.17 0.00 0.00 0.00 0.54 -0.07 0.00 0.47 -0.17 9 6 -0.14 0.00 0.00 0.00 0.15 0.01 0.00 -0.14 -0.12 10 1 -0.17 0.00 0.00 0.00 0.54 0.07 0.00 -0.47 -0.17 11 6 0.16 -0.21 0.04 0.00 -0.08 0.09 -0.05 -0.07 0.05 12 1 0.17 -0.22 0.04 -0.06 -0.24 0.09 -0.20 -0.18 0.06 13 1 0.16 -0.23 0.04 0.00 -0.04 0.09 0.02 0.03 0.14 14 6 -0.16 -0.21 -0.04 0.00 -0.08 -0.09 -0.05 0.07 0.05 15 1 -0.17 -0.22 -0.04 0.06 -0.24 -0.09 -0.20 0.18 0.06 16 1 -0.16 -0.23 -0.04 0.00 -0.04 -0.09 0.02 -0.03 0.14 7 8 9 B2 A1 A1 Frequencies -- 459.7893 494.2454 858.5034 Red. masses -- 1.7178 1.8144 1.4369 Frc consts -- 0.2140 0.2611 0.6240 IR Inten -- 2.7583 0.0413 0.1259 Raman Activ -- 0.6485 8.2071 5.1442 Depolar (P) -- 0.7500 0.1990 0.7300 Depolar (U) -- 0.8571 0.3320 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.03 0.08 -0.05 0.02 -0.03 0.00 -0.01 2 1 0.36 -0.09 0.05 0.32 -0.12 0.04 0.08 -0.21 0.00 3 1 -0.04 0.03 0.28 -0.03 0.01 0.25 -0.03 0.38 0.13 4 6 -0.09 -0.02 -0.03 0.08 0.05 0.02 -0.03 0.00 -0.01 5 1 0.04 0.03 -0.28 -0.03 -0.01 0.25 -0.03 -0.38 0.13 6 1 -0.36 -0.09 -0.05 0.32 0.12 0.04 0.08 0.21 0.00 7 6 0.00 0.03 0.12 0.00 -0.10 -0.08 0.00 0.13 0.00 8 1 0.00 0.13 0.10 0.00 -0.31 -0.04 0.00 -0.23 0.07 9 6 0.00 0.03 -0.12 0.00 0.10 -0.08 0.00 -0.13 0.00 10 1 0.00 0.13 -0.10 0.00 0.31 -0.04 0.00 0.23 0.07 11 6 0.09 -0.02 -0.03 -0.08 0.05 0.02 0.03 0.00 -0.01 12 1 0.36 -0.09 -0.05 -0.32 0.12 0.04 -0.08 0.21 0.00 13 1 -0.04 0.03 -0.28 0.03 -0.01 0.25 0.03 -0.38 0.13 14 6 -0.09 -0.02 0.03 -0.08 -0.05 0.02 0.03 0.00 -0.01 15 1 -0.36 -0.09 0.05 -0.32 -0.12 0.04 -0.08 -0.21 0.00 16 1 0.04 0.03 0.28 0.03 0.01 0.25 0.03 0.38 0.13 10 11 12 B1 B2 B1 Frequencies -- 865.4682 872.0835 886.0728 Red. masses -- 1.2604 1.4579 1.0882 Frc consts -- 0.5562 0.6533 0.5034 IR Inten -- 15.9034 71.8720 7.3909 Raman Activ -- 1.1343 6.2441 0.6249 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 1 -0.12 0.37 0.03 -0.02 0.12 0.02 0.18 -0.18 -0.02 3 1 0.06 0.29 -0.04 -0.01 -0.38 -0.04 -0.07 0.37 0.20 4 6 -0.03 -0.04 0.03 -0.03 -0.03 -0.02 -0.02 0.01 -0.03 5 1 0.06 -0.29 -0.04 0.01 -0.38 0.04 -0.07 -0.37 0.20 6 1 -0.12 -0.37 0.03 0.02 0.12 -0.02 0.18 0.18 -0.02 7 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 8 1 0.06 0.00 0.00 0.00 -0.39 0.09 0.09 0.00 0.00 9 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 10 1 0.06 0.00 0.00 0.00 -0.39 -0.09 0.09 0.00 0.00 11 6 -0.03 0.04 -0.03 0.03 -0.03 -0.02 -0.02 -0.01 0.03 12 1 -0.12 0.37 -0.03 -0.02 0.12 -0.02 0.18 -0.18 0.02 13 1 0.06 0.29 0.04 -0.01 -0.38 0.04 -0.07 0.37 -0.20 14 6 -0.03 -0.04 -0.03 -0.03 -0.03 0.02 -0.02 0.01 0.03 15 1 -0.12 -0.37 -0.03 0.02 0.12 0.02 0.18 0.18 0.02 16 1 0.06 -0.29 0.04 0.01 -0.38 -0.04 -0.07 -0.37 -0.20 13 14 15 A2 A2 A1 Frequencies -- 981.2593 1085.2316 1105.7670 Red. masses -- 1.2296 1.0422 1.8288 Frc consts -- 0.6976 0.7232 1.3175 IR Inten -- 0.0000 0.0000 2.6520 Raman Activ -- 0.7792 3.8329 7.1665 Depolar (P) -- 0.7500 0.7500 0.0475 Depolar (U) -- 0.8571 0.8571 0.0906 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 1 -0.20 0.27 0.04 -0.26 -0.24 0.01 -0.07 -0.09 -0.01 3 1 0.11 -0.27 -0.19 0.15 0.25 -0.14 0.20 -0.18 -0.23 4 6 -0.03 0.00 -0.07 -0.01 -0.01 -0.02 0.11 -0.04 0.01 5 1 -0.11 -0.27 0.19 -0.15 0.25 0.14 0.20 0.18 -0.23 6 1 0.20 0.27 -0.04 0.26 -0.24 -0.01 -0.07 0.09 -0.01 7 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.11 0.02 8 1 0.14 0.00 0.00 0.19 0.00 0.00 0.00 -0.41 0.11 9 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.02 10 1 -0.14 0.00 0.00 -0.19 0.00 0.00 0.00 0.41 0.11 11 6 -0.03 0.00 0.07 -0.01 0.01 0.02 -0.11 -0.04 0.01 12 1 0.20 -0.27 0.04 0.26 0.24 0.01 0.07 0.09 -0.01 13 1 -0.11 0.27 -0.19 -0.15 -0.25 -0.14 -0.20 0.18 -0.23 14 6 0.03 0.00 -0.07 0.01 0.01 -0.02 -0.11 0.04 0.01 15 1 -0.20 -0.27 -0.04 -0.26 0.24 -0.01 0.07 -0.09 -0.01 16 1 0.11 0.27 0.19 0.15 -0.25 0.14 -0.20 -0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1119.3064 1131.0743 1160.7111 Red. masses -- 1.0766 1.9138 1.2597 Frc consts -- 0.7947 1.4426 0.9999 IR Inten -- 0.2043 26.4241 0.1540 Raman Activ -- 0.0001 0.1130 19.2984 Depolar (P) -- 0.7500 0.7500 0.3203 Depolar (U) -- 0.8571 0.8571 0.4851 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 1 0.25 0.25 -0.01 -0.08 0.17 -0.01 0.03 -0.24 0.01 3 1 -0.17 -0.19 0.15 0.32 0.05 -0.27 -0.20 -0.36 0.10 4 6 -0.02 -0.01 -0.03 -0.14 -0.01 -0.01 -0.06 -0.03 0.00 5 1 -0.17 0.19 0.15 -0.32 0.05 0.27 -0.20 0.36 0.10 6 1 0.25 -0.25 -0.01 0.08 0.17 0.01 0.03 0.24 0.01 7 6 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 0.03 -0.02 8 1 0.26 0.00 0.00 0.00 0.18 -0.07 0.00 -0.13 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 -0.03 -0.02 10 1 0.26 0.00 0.00 0.00 0.18 0.07 0.00 0.13 0.00 11 6 -0.02 0.01 0.03 0.14 -0.01 -0.01 0.06 -0.03 0.00 12 1 0.25 0.25 0.01 -0.08 0.17 0.01 -0.03 0.24 0.01 13 1 -0.17 -0.19 -0.15 0.32 0.05 0.27 0.20 0.36 0.10 14 6 -0.02 -0.01 0.03 -0.14 -0.01 0.01 0.06 0.03 0.00 15 1 0.25 -0.25 0.01 0.08 0.17 -0.01 -0.03 -0.24 0.01 16 1 -0.17 0.19 -0.15 -0.32 0.05 -0.27 0.20 -0.36 0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.5711 1188.2274 1198.2115 Red. masses -- 1.2210 1.2184 1.2364 Frc consts -- 0.9723 1.0135 1.0459 IR Inten -- 31.5407 0.0000 0.0000 Raman Activ -- 2.9781 5.3969 6.9373 Depolar (P) -- 0.7500 0.1494 0.7500 Depolar (U) -- 0.8571 0.2600 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 1 -0.02 0.09 0.03 0.02 -0.38 -0.03 0.02 0.36 0.00 3 1 -0.07 -0.35 -0.02 0.05 0.03 -0.02 0.05 0.33 0.04 4 6 0.02 0.03 -0.03 0.04 -0.02 -0.02 0.01 -0.07 0.00 5 1 0.07 -0.35 0.02 0.05 -0.03 -0.02 -0.05 0.33 -0.04 6 1 0.02 0.09 -0.03 0.02 0.38 -0.03 -0.02 0.36 0.00 7 6 0.00 -0.06 0.04 0.00 -0.03 0.05 0.01 0.00 0.00 8 1 0.00 0.46 -0.05 0.00 0.44 -0.03 0.02 0.00 0.00 9 6 0.00 -0.06 -0.04 0.00 0.03 0.05 -0.01 0.00 0.00 10 1 0.00 0.46 0.05 0.00 -0.44 -0.03 -0.02 0.00 0.00 11 6 -0.02 0.03 -0.03 -0.04 -0.02 -0.02 0.01 0.07 0.00 12 1 -0.02 0.09 -0.03 -0.02 0.38 -0.03 -0.02 -0.36 0.00 13 1 -0.07 -0.35 0.02 -0.05 -0.03 -0.02 -0.05 -0.33 0.04 14 6 0.02 0.03 0.03 -0.04 0.02 -0.02 -0.01 0.07 0.00 15 1 0.02 0.09 0.03 -0.02 -0.38 -0.03 0.02 -0.36 0.00 16 1 0.07 -0.35 -0.02 -0.05 0.03 -0.02 0.05 -0.33 -0.04 22 23 24 B2 B1 B2 Frequencies -- 1218.5218 1396.4790 1403.0650 Red. masses -- 1.2705 1.4490 2.0929 Frc consts -- 1.1115 1.6648 2.4275 IR Inten -- 20.3917 3.5411 2.1058 Raman Activ -- 3.2415 7.0412 2.6171 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 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 3 1 0.05 -0.13 -0.09 -0.08 -0.11 0.06 0.07 0.15 -0.04 4 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 0.02 -0.03 -0.09 5 1 -0.05 -0.13 0.09 -0.08 0.11 0.06 -0.07 0.15 0.04 6 1 0.06 -0.45 0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 7 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 0.17 8 1 0.00 -0.15 0.02 0.50 0.00 0.00 0.00 0.04 0.18 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 -0.17 10 1 0.00 -0.15 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 11 6 0.03 0.07 0.00 -0.05 0.02 -0.05 -0.02 -0.03 -0.09 12 1 -0.06 -0.45 0.01 -0.20 -0.23 -0.05 -0.41 -0.06 -0.07 13 1 0.05 -0.13 0.09 -0.08 -0.11 -0.06 0.07 0.15 0.04 14 6 -0.03 0.07 0.00 -0.05 -0.02 -0.05 0.02 -0.03 0.09 15 1 0.06 -0.45 -0.01 -0.20 0.23 -0.05 0.41 -0.06 0.07 16 1 -0.05 -0.13 -0.09 -0.08 0.11 -0.06 -0.07 0.15 -0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.6354 1423.5166 1582.9764 Red. masses -- 1.8756 1.3471 1.3353 Frc consts -- 2.2208 1.6083 1.9715 IR Inten -- 0.1053 0.0000 10.4092 Raman Activ -- 9.9331 8.8611 0.0169 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 1 0.39 0.20 -0.06 0.19 0.02 -0.05 -0.15 0.01 -0.03 3 1 -0.08 -0.10 0.06 0.05 -0.01 -0.06 -0.19 -0.08 0.24 4 6 0.01 -0.01 -0.08 -0.04 0.02 0.06 -0.01 -0.02 -0.03 5 1 -0.08 0.10 0.06 -0.05 -0.01 0.06 -0.19 0.08 0.24 6 1 0.39 -0.20 -0.06 -0.19 0.02 0.05 -0.15 -0.01 -0.03 7 6 0.00 0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 8 1 0.00 0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 9 6 0.00 -0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 10 1 0.00 -0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 11 6 -0.01 -0.01 -0.08 -0.04 -0.02 -0.06 -0.01 0.02 0.03 12 1 -0.39 -0.20 -0.06 -0.19 -0.02 -0.05 -0.15 0.01 0.03 13 1 0.08 0.10 0.06 -0.05 0.01 -0.06 -0.19 -0.08 -0.24 14 6 -0.01 0.01 -0.08 0.04 -0.02 0.06 -0.01 -0.02 0.03 15 1 -0.39 0.20 -0.06 0.19 -0.02 0.05 -0.15 -0.01 0.03 16 1 0.08 -0.10 0.06 0.05 0.01 0.06 -0.19 0.08 -0.24 28 29 30 A2 B2 B1 Frequencies -- 1599.7400 1671.4357 1687.0412 Red. masses -- 1.1984 1.2689 1.5061 Frc consts -- 1.8070 2.0887 2.5256 IR Inten -- 0.0000 0.5776 0.0549 Raman Activ -- 9.3353 3.5411 23.4378 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 1 -0.26 0.05 -0.04 -0.32 0.04 -0.06 0.34 -0.09 0.05 3 1 -0.19 -0.03 0.30 -0.16 -0.03 0.33 0.08 -0.06 -0.27 4 6 -0.01 0.00 0.03 -0.06 0.01 0.04 -0.07 -0.02 0.02 5 1 0.19 -0.03 -0.30 0.16 -0.03 -0.33 0.08 0.06 -0.27 6 1 0.26 0.05 0.04 0.32 0.04 0.06 0.34 0.09 0.05 7 6 -0.08 0.00 0.00 0.00 -0.02 -0.03 0.10 0.00 0.00 8 1 0.29 0.00 0.00 0.00 0.00 -0.04 -0.24 0.00 0.00 9 6 0.08 0.00 0.00 0.00 -0.02 0.03 0.10 0.00 0.00 10 1 -0.29 0.00 0.00 0.00 0.00 0.04 -0.24 0.00 0.00 11 6 -0.01 0.00 -0.03 0.06 0.01 0.04 -0.07 0.02 -0.02 12 1 0.26 -0.05 -0.04 -0.32 0.04 0.06 0.34 -0.09 -0.05 13 1 0.19 0.03 0.30 -0.16 -0.03 -0.33 0.08 -0.06 0.27 14 6 0.01 0.00 0.03 -0.06 0.01 -0.04 -0.07 -0.02 -0.02 15 1 -0.26 -0.05 0.04 0.32 0.04 -0.06 0.34 0.09 -0.05 16 1 -0.19 0.03 -0.30 0.16 -0.03 0.33 0.08 0.06 0.27 31 32 33 A1 A2 B2 Frequencies -- 1687.1583 1747.4531 3302.0066 Red. masses -- 1.2400 2.8524 1.0709 Frc consts -- 2.0796 5.1318 6.8795 IR Inten -- 8.4701 0.0000 0.3813 Raman Activ -- 10.5318 22.1864 20.6100 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 1 0.32 -0.07 0.06 -0.30 0.01 -0.08 0.01 0.00 -0.19 3 1 0.16 0.01 -0.33 0.00 0.01 0.20 0.22 -0.05 0.13 4 6 -0.06 0.01 0.04 -0.12 0.02 0.03 0.02 0.00 -0.01 5 1 0.16 -0.01 -0.33 0.00 0.01 -0.20 -0.22 -0.05 -0.13 6 1 0.32 0.07 0.06 0.30 0.01 0.08 -0.01 0.00 0.19 7 6 0.00 -0.02 -0.03 0.22 0.00 0.00 0.00 -0.01 -0.04 8 1 0.00 0.00 -0.04 -0.38 0.00 0.00 0.00 0.09 0.53 9 6 0.00 0.02 -0.03 -0.22 0.00 0.00 0.00 -0.01 0.04 10 1 0.00 0.00 -0.04 0.38 0.00 0.00 0.00 0.09 -0.53 11 6 0.06 0.01 0.04 -0.12 -0.02 -0.03 -0.02 0.00 -0.01 12 1 -0.32 0.07 0.06 0.30 -0.01 -0.08 0.01 0.00 0.19 13 1 -0.16 -0.01 -0.33 0.00 -0.01 0.20 0.22 -0.05 -0.13 14 6 0.06 -0.01 0.04 0.12 -0.02 0.03 0.02 0.00 0.01 15 1 -0.32 -0.07 0.06 -0.30 -0.01 0.08 -0.01 0.00 -0.19 16 1 -0.16 0.01 -0.33 0.00 -0.01 -0.20 -0.22 -0.05 0.13 34 35 36 A2 A1 B2 Frequencies -- 3302.8316 3307.3045 3308.9405 Red. masses -- 1.0590 1.0816 1.0754 Frc consts -- 6.8061 6.9703 6.9376 IR Inten -- 0.0000 27.4473 31.1019 Raman Activ -- 26.9667 77.6289 2.1836 Depolar (P) -- 0.7500 0.7011 0.7500 Depolar (U) -- 0.8571 0.8243 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 1 -0.02 0.00 0.39 0.00 0.00 0.06 -0.02 0.00 0.35 3 1 -0.26 0.05 -0.16 -0.15 0.03 -0.09 -0.17 0.03 -0.10 4 6 -0.03 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 0.02 5 1 0.26 0.05 0.16 -0.15 -0.03 -0.09 0.17 0.03 0.10 6 1 0.02 0.00 -0.39 0.00 0.00 0.06 0.02 0.00 -0.35 7 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 -0.01 -0.04 8 1 0.00 0.00 0.00 0.00 0.11 0.64 0.00 0.07 0.41 9 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 -0.01 0.04 10 1 0.00 0.00 0.00 0.00 -0.11 0.64 0.00 0.07 -0.41 11 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.02 12 1 0.02 0.00 0.39 0.00 0.00 0.06 -0.02 0.00 -0.35 13 1 0.26 -0.05 -0.16 0.15 -0.03 -0.09 -0.17 0.03 0.10 14 6 0.03 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 15 1 -0.02 0.00 -0.39 0.00 0.00 0.06 0.02 0.00 0.35 16 1 -0.26 -0.05 0.16 0.15 0.03 -0.09 0.17 0.03 -0.10 37 38 39 B1 A1 A2 Frequencies -- 3317.4742 3324.6061 3379.7580 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9316 7.5043 IR Inten -- 30.9249 1.1150 0.0000 Raman Activ -- 0.2685 361.8640 23.5144 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 1 -0.02 0.00 0.36 0.02 0.00 -0.36 -0.03 0.00 0.30 3 1 -0.29 0.06 -0.17 0.26 -0.05 0.15 0.34 -0.07 0.19 4 6 0.03 0.01 -0.02 -0.03 0.00 0.02 0.03 0.01 0.04 5 1 -0.29 -0.06 -0.17 0.26 0.05 0.15 -0.34 -0.07 -0.19 6 1 -0.02 0.00 0.36 0.02 0.00 -0.36 0.03 0.00 -0.30 7 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.04 0.22 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.04 0.22 0.00 0.00 0.00 11 6 0.03 -0.01 0.02 0.03 0.00 0.02 0.03 -0.01 -0.04 12 1 -0.02 0.00 -0.36 -0.02 0.00 -0.36 0.03 0.00 0.30 13 1 -0.29 0.06 0.17 -0.26 0.05 0.15 -0.34 0.07 0.19 14 6 0.03 0.01 0.02 0.03 0.00 0.02 -0.03 -0.01 0.04 15 1 -0.02 0.00 -0.36 -0.02 0.00 -0.36 -0.03 0.00 -0.30 16 1 -0.29 -0.06 0.17 -0.26 -0.05 0.15 0.34 0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3383.8576 3396.8010 3403.6251 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5209 7.5729 7.6028 IR Inten -- 1.5819 12.5636 40.0980 Raman Activ -- 36.0505 92.0543 97.8101 Depolar (P) -- 0.7500 0.7500 0.6033 Depolar (U) -- 0.8571 0.8571 0.7526 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 1 0.03 0.00 -0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 3 1 -0.33 0.07 -0.18 0.31 -0.07 0.17 -0.30 0.06 -0.17 4 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.04 0.02 0.00 0.04 5 1 0.33 0.07 0.18 0.31 0.07 0.17 -0.30 -0.06 -0.17 6 1 -0.03 0.00 0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.03 0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.03 -0.15 0.00 0.00 0.00 0.00 0.02 -0.13 11 6 0.03 -0.01 -0.04 -0.02 0.01 0.04 -0.02 0.00 0.04 12 1 0.03 0.00 0.30 -0.03 0.00 -0.34 -0.03 0.00 -0.34 13 1 -0.33 0.07 0.18 0.31 -0.07 -0.17 0.30 -0.06 -0.17 14 6 -0.03 -0.01 0.04 -0.02 -0.01 0.04 -0.02 0.00 0.04 15 1 -0.03 0.00 -0.30 -0.03 0.00 -0.34 -0.03 0.00 -0.34 16 1 0.33 0.07 -0.18 0.31 0.07 -0.17 0.30 0.06 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 397.97466 480.13025 758.22581 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21764 0.18040 0.11423 Rotational constants (GHZ): 4.53481 3.75886 2.38022 1 imaginary frequencies ignored. Zero-point vibrational energy 398743.0 (Joules/Mol) 95.30186 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.49 549.65 568.68 635.84 660.87 (Kelvin) 661.53 711.11 1235.19 1245.21 1254.73 1274.86 1411.81 1561.40 1590.95 1610.43 1627.36 1670.00 1672.68 1709.59 1723.96 1753.18 2009.22 2018.70 2039.66 2048.12 2277.55 2301.67 2404.82 2427.27 2427.44 2514.19 4750.85 4752.03 4758.47 4760.82 4773.10 4783.36 4862.71 4868.61 4887.23 4897.05 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123683 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445301 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.560 73.166 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.056 15.598 8.940 Vibration 1 0.620 1.897 2.606 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 0.128839D-56 -56.889954 -130.993960 Total V=0 0.926221D+13 12.966714 29.856963 Vib (Bot) 0.647032D-69 -69.189074 -159.313731 Vib (Bot) 1 0.130333D+01 0.115056 0.264925 Vib (Bot) 2 0.472606D+00 -0.325500 -0.749492 Vib (Bot) 3 0.452506D+00 -0.344376 -0.792954 Vib (Bot) 4 0.390573D+00 -0.408298 -0.940141 Vib (Bot) 5 0.370502D+00 -0.431210 -0.992897 Vib (Bot) 6 0.369991D+00 -0.431809 -0.994278 Vib (Bot) 7 0.334228D+00 -0.475957 -1.095932 Vib (V=0) 0.465151D+01 0.667594 1.537192 Vib (V=0) 1 0.189595D+01 0.277827 0.639720 Vib (V=0) 2 0.118801D+01 0.074820 0.172279 Vib (V=0) 3 0.117436D+01 0.069801 0.160724 Vib (V=0) 4 0.113447D+01 0.054791 0.126162 Vib (V=0) 5 0.112231D+01 0.050113 0.115390 Vib (V=0) 6 0.112201D+01 0.049996 0.115119 Vib (V=0) 7 0.110142D+01 0.041954 0.096602 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681276D+05 4.833323 11.129137 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015392 -0.000023159 -0.000010174 2 1 0.000000357 -0.000007484 0.000000957 3 1 -0.000000109 -0.000006753 -0.000003966 4 6 -0.000021691 -0.000013346 -0.000015105 5 1 -0.000003726 -0.000001117 -0.000006797 6 1 -0.000005963 0.000002362 -0.000003990 7 6 0.000002940 -0.000008179 0.000040154 8 1 -0.000004147 0.000005947 0.000002157 9 6 -0.000020385 0.000028158 0.000021898 10 1 0.000001657 -0.000003095 0.000006700 11 6 0.000021716 0.000015915 -0.000012323 12 1 0.000000381 0.000006638 -0.000003583 13 1 0.000003013 0.000003426 -0.000006365 14 6 0.000028015 0.000006102 -0.000007393 15 1 0.000006701 -0.000003207 0.000001364 16 1 0.000006631 -0.000002210 -0.000003534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040154 RMS 0.000012476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040092 RMS 0.000009099 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07804 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04997 0.05486 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06914 0.07537 Eigenvalues --- 0.08520 0.08741 0.10156 0.13075 0.13195 Eigenvalues --- 0.14244 0.16302 0.22101 0.38553 0.38611 Eigenvalues --- 0.38963 0.39087 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39881 0.40184 0.40263 0.48010 Eigenvalues --- 0.48493 0.577651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 -0.00366 -0.00161 0.55518 -0.15001 -0.00161 R6 R7 R8 R9 R10 1 -0.00366 -0.15001 0.00000 0.15001 0.00000 R11 R12 R13 R14 R15 1 0.15001 0.00366 0.00161 0.00366 0.00161 R16 A1 A2 A3 A4 1 -0.55518 0.01236 -0.10168 0.04816 -0.00084 A5 A6 A7 A8 A9 1 0.04025 -0.09563 -0.00084 -0.10168 -0.09563 A10 A11 A12 A13 A14 1 0.01236 0.04025 0.04816 0.01820 0.00000 A15 A16 A17 A18 A19 1 -0.01820 0.01820 0.00000 -0.01820 -0.04816 A20 A21 A22 A23 A24 1 -0.04025 -0.01236 -0.04816 -0.04025 -0.01236 A25 A26 A27 A28 A29 1 0.09563 0.10168 0.00084 0.09563 0.10168 A30 D1 D2 D3 D4 1 0.00084 -0.01064 0.00000 -0.00484 0.00000 D5 D6 D7 D8 D9 1 0.01064 0.00580 -0.00580 0.00484 0.00000 D10 D11 D12 D13 D14 1 -0.11744 -0.11374 0.09365 0.09736 0.04455 D15 D16 D17 D18 D19 1 0.04826 -0.04455 -0.04826 -0.09365 -0.09736 D20 D21 D22 D23 D24 1 0.11744 0.11374 0.11374 -0.09736 0.11744 D25 D26 D27 D28 D29 1 -0.09365 -0.11374 0.09736 -0.11744 0.09365 D30 D31 D32 D33 D34 1 -0.04826 -0.04455 0.04826 0.04455 0.00000 D35 D36 D37 D38 D39 1 -0.00484 0.00580 0.00484 0.00000 0.01064 D40 D41 D42 1 -0.00580 -0.01064 0.00000 Angle between quadratic step and forces= 62.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006959 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 4.04382 0.00001 0.00000 0.00016 0.00016 4.04398 R4 2.61063 -0.00004 0.00000 -0.00008 -0.00008 2.61055 R5 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R6 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R7 2.61063 -0.00004 0.00000 -0.00008 -0.00008 2.61055 R8 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R9 2.61063 -0.00004 0.00000 -0.00008 -0.00008 2.61055 R10 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R11 2.61063 -0.00004 0.00000 -0.00008 -0.00008 2.61055 R12 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R13 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R14 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04382 0.00001 0.00000 0.00016 0.00016 4.04398 A1 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A2 1.59510 0.00000 0.00000 0.00002 0.00002 1.59512 A3 2.07438 0.00000 0.00000 0.00000 0.00000 2.07439 A4 1.76402 0.00000 0.00000 0.00004 0.00004 1.76406 A5 2.08815 0.00000 0.00000 -0.00005 -0.00005 2.08810 A6 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 A7 1.76402 0.00000 0.00000 0.00004 0.00004 1.76406 A8 1.59510 0.00000 0.00000 0.00002 0.00002 1.59512 A9 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 A10 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A11 2.08815 0.00000 0.00000 -0.00005 -0.00005 2.08810 A12 2.07438 0.00000 0.00000 0.00000 0.00000 2.07439 A13 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04989 A14 2.12371 0.00001 0.00000 0.00008 0.00008 2.12379 A15 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04989 A16 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04989 A17 2.12371 0.00001 0.00000 0.00008 0.00008 2.12379 A18 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04989 A19 2.07438 0.00000 0.00000 0.00000 0.00000 2.07439 A20 2.08815 0.00000 0.00000 -0.00005 -0.00005 2.08810 A21 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A22 2.07438 0.00000 0.00000 0.00000 0.00000 2.07439 A23 2.08815 0.00000 0.00000 -0.00005 -0.00005 2.08810 A24 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A25 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 A26 1.59510 0.00000 0.00000 0.00002 0.00002 1.59512 A27 1.76402 0.00000 0.00000 0.00004 0.00004 1.76406 A28 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 A29 1.59510 0.00000 0.00000 0.00002 0.00002 1.59512 A30 1.76402 0.00000 0.00000 0.00004 0.00004 1.76406 D1 2.01575 0.00000 0.00000 0.00005 0.00005 2.01580 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09668 0.00000 0.00000 0.00000 0.00000 -2.09669 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01575 0.00000 0.00000 -0.00005 -0.00005 -2.01580 D6 2.17075 0.00000 0.00000 -0.00005 -0.00005 2.17070 D7 -2.17075 0.00000 0.00000 0.00005 0.00005 -2.17070 D8 2.09668 0.00000 0.00000 0.00000 0.00000 2.09669 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.91417 0.00000 0.00000 0.00014 0.00014 -2.91404 D11 0.60101 0.00000 0.00000 -0.00001 -0.00001 0.60100 D12 -0.30392 0.00000 0.00000 0.00013 0.00013 -0.30379 D13 -3.07192 0.00000 0.00000 -0.00002 -0.00002 -3.07194 D14 1.63788 0.00000 0.00000 0.00013 0.00013 1.63801 D15 -1.13012 0.00000 0.00000 -0.00002 -0.00002 -1.13015 D16 -1.63788 0.00000 0.00000 -0.00013 -0.00013 -1.63801 D17 1.13012 0.00000 0.00000 0.00002 0.00002 1.13015 D18 0.30392 0.00000 0.00000 -0.00013 -0.00013 0.30379 D19 3.07192 0.00000 0.00000 0.00002 0.00002 3.07194 D20 2.91417 0.00000 0.00000 -0.00014 -0.00014 2.91404 D21 -0.60101 0.00000 0.00000 0.00001 0.00001 -0.60100 D22 0.60101 0.00000 0.00000 -0.00001 -0.00001 0.60100 D23 -3.07192 0.00000 0.00000 -0.00002 -0.00002 -3.07194 D24 -2.91417 0.00000 0.00000 0.00014 0.00014 -2.91404 D25 -0.30392 0.00000 0.00000 0.00013 0.00013 -0.30379 D26 -0.60101 0.00000 0.00000 0.00001 0.00001 -0.60100 D27 3.07192 0.00000 0.00000 0.00002 0.00002 3.07194 D28 2.91417 0.00000 0.00000 -0.00014 -0.00014 2.91404 D29 0.30392 0.00000 0.00000 -0.00013 -0.00013 0.30379 D30 -1.13012 0.00000 0.00000 -0.00002 -0.00002 -1.13015 D31 1.63788 0.00000 0.00000 0.00013 0.00013 1.63801 D32 1.13012 0.00000 0.00000 0.00002 0.00002 1.13015 D33 -1.63788 0.00000 0.00000 -0.00013 -0.00013 -1.63801 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09668 0.00000 0.00000 0.00000 0.00000 2.09669 D36 -2.17075 0.00000 0.00000 0.00005 0.00005 -2.17070 D37 -2.09668 0.00000 0.00000 0.00000 0.00000 -2.09669 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01575 0.00000 0.00000 0.00005 0.00005 2.01580 D40 2.17075 0.00000 0.00000 -0.00005 -0.00005 2.17070 D41 -2.01575 0.00000 0.00000 -0.00005 -0.00005 -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 0.000218 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-1.192321D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1399 -DE/DX = 0.0 ! ! R4 R(1,9) 1.3815 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0739 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0742 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3815 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0764 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3815 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0764 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3815 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0739 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0739 -DE/DX = 0.0 ! ! R16 R(11,14) 2.1399 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6839 -DE/DX = 0.0 ! ! A2 A(2,1,4) 91.3926 -DE/DX = 0.0 ! ! A3 A(2,1,9) 118.8534 -DE/DX = 0.0 ! ! A4 A(3,1,4) 101.0711 -DE/DX = 0.0 ! ! A5 A(3,1,9) 119.6422 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.3873 -DE/DX = 0.0 ! ! A7 A(1,4,5) 101.0711 -DE/DX = 0.0 ! ! A8 A(1,4,6) 91.3926 -DE/DX = 0.0 ! ! A9 A(1,4,7) 103.3873 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.6839 -DE/DX = 0.0 ! ! A11 A(5,4,7) 119.6422 -DE/DX = 0.0 ! ! A12 A(6,4,7) 118.8534 -DE/DX = 0.0 ! ! A13 A(4,7,8) 117.451 -DE/DX = 0.0 ! ! A14 A(4,7,11) 121.6797 -DE/DX = 0.0 ! ! A15 A(8,7,11) 117.451 -DE/DX = 0.0 ! ! A16 A(1,9,10) 117.451 -DE/DX = 0.0 ! ! A17 A(1,9,14) 121.6797 -DE/DX = 0.0 ! ! A18 A(10,9,14) 117.451 -DE/DX = 0.0 ! ! A19 A(7,11,12) 118.8534 -DE/DX = 0.0 ! ! A20 A(7,11,13) 119.6422 -DE/DX = 0.0 ! ! A21 A(12,11,13) 114.6839 -DE/DX = 0.0 ! ! A22 A(9,14,15) 118.8534 -DE/DX = 0.0 ! ! A23 A(9,14,16) 119.6422 -DE/DX = 0.0 ! ! A24 A(15,14,16) 114.6839 -DE/DX = 0.0 ! ! A25 A(7,11,14) 103.3873 -DE/DX = 0.0 ! ! A26 A(12,11,14) 91.3926 -DE/DX = 0.0 ! ! A27 A(13,11,14) 101.0711 -DE/DX = 0.0 ! ! A28 A(9,14,11) 103.3873 -DE/DX = 0.0 ! ! A29 A(11,14,15) 91.3926 -DE/DX = 0.0 ! ! A30 A(11,14,16) 101.0711 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.4938 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -120.1312 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -115.4938 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 124.375 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -124.375 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 120.1312 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -166.9698 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) 34.4354 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -17.4133 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) -176.0081 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 93.8434 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) -64.7514 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -93.8434 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) 64.7514 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 17.4133 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) 176.0081 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 166.9698 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) -34.4354 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 34.4354 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) -176.0081 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -166.9698 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -17.4133 -DE/DX = 0.0 ! ! D26 D(1,9,14,15) -34.4354 -DE/DX = 0.0 ! ! D27 D(1,9,14,16) 176.0081 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 166.9698 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 17.4133 -DE/DX = 0.0 ! ! D30 D(4,7,11,14) -64.7514 -DE/DX = 0.0 ! ! D31 D(8,7,11,14) 93.8434 -DE/DX = 0.0 ! ! D32 D(1,9,14,11) 64.7514 -DE/DX = 0.0 ! ! D33 D(10,9,14,11) -93.8434 -DE/DX = 0.0 ! ! D34 D(7,11,14,9) 0.0 -DE/DX = 0.0 ! ! D35 D(7,11,14,15) 120.1312 -DE/DX = 0.0 ! ! D36 D(7,11,14,16) -124.375 -DE/DX = 0.0 ! ! D37 D(12,11,14,9) -120.1312 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 0.0 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 115.4938 -DE/DX = 0.0 ! ! D40 D(13,11,14,9) 124.375 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -115.4938 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|23-Feb-2009|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||QST2 Amended||0,1|C,0. 1665606146,-0.2701046522,0.0094384193|H,-0.0356335916,0.0684700291,1.0 086863133|H,1.1629607944,-0.0713481656,-0.3384382221|C,-0.898140829,1. 3885433832,-0.8239082172|H,-0.10695367,1.9069915316,-1.3324060183|H,-1 .1263143621,1.7675900295,0.15500554|C,-1.903107004,0.7877355171,-1.557 1038413|H,-1.7168096168,0.6107398556,-2.6023523135|C,-0.5201154082,-1. 3667616963,-0.4746300628|H,-0.1575153223,-1.8184109959,-1.3818856151|C ,-2.8959938562,0.0417776552,-0.9519381656|H,-3.2476848858,0.3375603532 ,0.0190601251|H,-3.6242718792,-0.4640555645,-1.5578090198|C,-1.8312924 126,-1.6168703802,-0.1185915291|H,-2.1570041153,-1.3615596473,0.872740 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SMITH Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 23 22:06:43 2009.