Entering Link 1 = C:\G03W\l1.exe PID= 4872. 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 15-Feb-2011 ****************************************** %chk=D:/module 3/Day 2 - chair and boat transition structures/part e/tueparte.ch k %mem=500MB %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 C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 1 A6 7 D5 0 H 5 B8 4 A7 3 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 2 A10 7 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 Variables: B1 1.33349 B2 1.5041 B3 1.54816 B4 1.5041 B5 1.33349 B6 1.08682 B7 1.09187 B8 1.09187 B9 1.08847 B10 1.08682 B11 1.08847 B12 1.09972 B13 1.09802 B14 1.09802 B15 1.09972 A1 100. A2 112.68342 A3 112.68342 A4 100. A5 121.85847 A6 131.61207 A7 128.38086 A8 121.66375 A9 121.85847 A10 121.66375 A11 109.7729 A12 109.75773 A13 109.61403 A14 108.19604 D1 -118.30269 D2 0. D3 118.30269 D4 179.58208 D5 0.51032 D6 -60.81198 D7 0.7021 D8 -179.58208 D9 179.71582 D10 121.0396 D11 4.15739 D12 122.54078 D13 -121.55676 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 C 5 B5 4 A4 1 D3 0 H 1 B6 6 A5 5 D4 0 H 2 B7 1 A6 6 D5 0 H 5 B8 4 A7 1 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 6 A10 5 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 1 A13 2 D12 0 H 4 B15 1 A14 2 D13 0 Variables: B1 1.5041 B2 1.33349 B3 3.31438 B4 1.33349 B5 1.5041 B6 1.09972 B7 1.09187 B8 1.09187 B9 1.09802 B10 1.09972 B11 1.09802 B12 1.08682 B13 1.08847 B14 1.08847 B15 1.08682 A1 100. A2 86.899 A3 44.46734 A4 100. A5 108.19604 A6 128.38086 A7 131.61207 A8 109.75773 A9 109.7729 A10 109.61403 A11 121.85847 A12 121.66375 A13 82.95989 A14 150.97889 D1 97.8541 D2 69.15693 D3 32.79852 D4 -121.55676 D5 -60.81198 D6 -146.27324 D7 4.15739 D8 121.0396 D9 122.54078 D10 -179.58208 D11 0.7021 D12 -139.09531 D13 -4.39524 Iteration 1 RMS(Cart)= 0.15280806 RMS(Int)= 0.34708813 Iteration 2 RMS(Cart)= 0.08590984 RMS(Int)= 0.27357365 Iteration 3 RMS(Cart)= 0.06907438 RMS(Int)= 0.20390141 Iteration 4 RMS(Cart)= 0.07850694 RMS(Int)= 0.14303245 Iteration 5 RMS(Cart)= 0.07172811 RMS(Int)= 0.09199737 Iteration 6 RMS(Cart)= 0.05852766 RMS(Int)= 0.05255105 Iteration 7 RMS(Cart)= 0.04701247 RMS(Int)= 0.03020435 Iteration 8 RMS(Cart)= 0.01107711 RMS(Int)= 0.02898501 Iteration 9 RMS(Cart)= 0.00014812 RMS(Int)= 0.02898459 Iteration 10 RMS(Cart)= 0.00000324 RMS(Int)= 0.02898459 Iteration 11 RMS(Cart)= 0.00000011 RMS(Int)= 0.02898459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4188 1.3335 1.5041 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.4188 1.5041 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 2.792 1.5482 4.0358 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.4188 1.5041 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R12 R(5,6) 1.4188 1.3335 1.5041 estimate D2E/DX2 ! ! R13 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(1,6) 2.792 4.0358 1.5482 estimate D2E/DX2 ! ! A1 A(2,1,7) 117.0735 121.8585 109.7729 estimate D2E/DX2 ! ! A2 A(2,1,12) 121.7445 121.6637 109.7577 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.1887 116.4772 106.6242 estimate D2E/DX2 ! ! A4 A(1,2,3) 99.9824 100.0 100.0 estimate D2E/DX2 ! ! A5 A(1,2,8) 130.0057 131.6121 128.3809 estimate D2E/DX2 ! ! A6 A(3,2,8) 130.0057 128.3809 131.6121 estimate D2E/DX2 ! ! A7 A(2,3,4) 86.2445 112.6834 60.1471 estimate D2E/DX2 ! ! A8 A(2,3,13) 117.0735 109.7729 121.8585 estimate D2E/DX2 ! ! A9 A(2,3,14) 121.7445 109.7577 121.6637 estimate D2E/DX2 ! ! A10 A(4,3,13) 114.2221 108.196 121.0473 estimate D2E/DX2 ! ! A11 A(4,3,14) 98.691 109.614 90.6417 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.1887 106.6242 116.4772 estimate D2E/DX2 ! ! A13 A(3,4,5) 86.2445 112.6834 60.1471 estimate D2E/DX2 ! ! A14 A(3,4,15) 98.691 109.614 90.6417 estimate D2E/DX2 ! ! A15 A(3,4,16) 114.2221 108.196 121.0473 estimate D2E/DX2 ! ! A16 A(5,4,15) 121.7444 109.7577 121.6637 estimate D2E/DX2 ! ! A17 A(5,4,16) 117.0735 109.7729 121.8585 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.1887 106.6242 116.4772 estimate D2E/DX2 ! ! A19 A(4,5,6) 99.9824 100.0 100.0 estimate D2E/DX2 ! ! A20 A(4,5,9) 130.0057 128.3809 131.6121 estimate D2E/DX2 ! ! A21 A(6,5,9) 130.0057 131.6121 128.3809 estimate D2E/DX2 ! ! A22 A(5,6,10) 121.7445 121.6637 109.7577 estimate D2E/DX2 ! ! A23 A(5,6,11) 117.0735 121.8585 109.7729 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.1887 116.4772 106.6242 estimate D2E/DX2 ! ! A25 A(2,1,6) 86.2445 60.1471 112.6834 estimate D2E/DX2 ! ! A26 A(6,1,7) 114.2221 121.0473 108.196 estimate D2E/DX2 ! ! A27 A(6,1,12) 98.691 90.6417 109.614 estimate D2E/DX2 ! ! A28 A(1,6,5) 86.2445 60.1471 112.6834 estimate D2E/DX2 ! ! A29 A(1,6,10) 98.691 90.6417 109.614 estimate D2E/DX2 ! ! A30 A(1,6,11) 114.2221 121.0473 108.196 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -150.1611 179.5821 -121.0396 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 30.6895 0.5103 59.8457 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -3.4156 -0.7021 -4.1574 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 177.4351 -179.7739 176.7279 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -94.4853 -118.3027 -69.4944 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 150.1611 121.0396 -179.5821 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 3.4156 4.1574 0.7021 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 84.6641 60.812 109.5774 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -30.6895 -59.8457 -0.5103 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -177.4351 -176.7279 179.7739 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 121.5575 122.5408 126.788 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -118.0741 -121.5568 -111.3978 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 118.0741 121.5568 111.3978 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -120.3684 -115.9025 -121.8142 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -121.5575 -122.5408 -126.788 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 120.3684 115.9025 121.8142 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 94.4853 118.3027 69.4944 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -84.6641 -60.812 -109.5774 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -3.4156 -4.1574 -0.7021 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 177.4351 176.7279 -179.7739 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -150.1611 -121.0396 179.5821 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 30.6895 59.8457 0.5103 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 3.4156 0.7021 4.1574 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 150.1611 -179.5821 121.0396 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -177.4351 179.7739 -176.7279 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -30.6895 -0.5103 -59.8457 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 94.4853 69.4944 118.3027 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -84.6641 -109.5774 -60.812 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -121.5575 -126.788 -122.5408 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 118.0741 111.3978 121.5568 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -118.0741 -111.3978 -121.5568 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 120.3684 121.8142 115.9025 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 121.5575 126.788 122.5408 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -120.3684 -121.8142 -115.9025 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -94.4853 -69.4944 -118.3027 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 84.6641 109.5774 60.812 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 0.107118 -0.633296 0.150479 2 6 0 0.083114 0.016142 1.411681 3 6 0 1.371752 0.609746 1.407211 4 6 0 2.220002 -1.658323 2.796988 5 6 0 0.874897 -2.100943 2.708941 6 6 0 0.955368 -2.901364 1.540257 7 1 0 -0.849343 -0.754701 -0.364966 8 1 0 -0.697760 0.039379 2.174482 9 1 0 0.018929 -1.876918 3.348708 10 1 0 1.903111 -3.068160 1.021465 11 1 0 0.271456 -3.751515 1.471356 12 1 0 0.954482 -0.531698 -0.532772 13 1 0 1.490571 1.545259 1.960324 14 1 0 2.037482 0.532810 0.543459 15 1 0 2.986110 -2.003652 2.097696 16 1 0 2.611370 -1.451554 3.796647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418793 0.000000 3 C 2.173437 1.418793 0.000000 4 C 3.538216 3.047819 2.791978 0.000000 5 C 3.047819 2.606118 3.047819 1.418793 0.000000 6 C 2.791978 3.047819 3.538216 2.173437 1.418793 7 H 1.093270 2.149453 3.152077 4.498373 3.772833 8 H 2.279672 1.091866 2.279672 3.432644 2.709220 9 H 3.432644 2.709220 3.432644 2.279672 1.091866 10 H 3.148455 3.602440 3.736058 2.289223 2.200070 11 H 3.390430 3.772833 4.498373 3.152077 2.149453 12 H 1.093244 2.200070 2.289223 3.736058 3.602440 13 H 3.152077 2.149453 1.093270 3.390430 3.772833 14 H 2.289223 2.200070 1.093244 3.148455 3.602440 15 H 3.736058 3.602440 3.148455 1.093244 2.200070 16 H 4.498373 3.772833 3.390430 1.093270 2.149453 6 7 8 9 10 6 C 0.000000 7 H 3.390430 0.000000 8 H 3.432644 2.665020 0.000000 9 H 2.279672 3.975505 2.358950 0.000000 10 H 1.093244 3.853606 4.213167 3.222617 0.000000 11 H 1.093270 3.689060 3.975505 2.665020 1.825287 12 H 3.148455 1.825287 3.222617 4.213167 3.122369 13 H 4.498373 4.021441 2.665020 3.975505 4.726022 14 H 3.736058 3.288871 3.222617 4.213167 3.635041 15 H 2.289223 4.726022 4.213167 3.222617 1.861273 16 H 3.152077 5.457211 3.975505 2.665020 3.288871 11 12 13 14 15 11 H 0.000000 12 H 3.853606 0.000000 13 H 5.457211 3.288871 0.000000 14 H 4.726022 1.861273 1.825287 0.000000 15 H 3.288871 3.635041 3.853606 3.122369 0.000000 16 H 4.021441 4.726022 3.689060 3.853606 1.825287 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 1.086718 -1.395989 -0.262913 2 6 0 0.000000 -1.303059 0.644490 3 6 0 -1.086718 -1.395989 -0.262913 4 6 0 -1.086718 1.395989 -0.262913 5 6 0 0.000000 1.303059 0.644490 6 6 0 1.086718 1.395989 -0.262913 7 1 0 2.010721 -1.844530 0.111613 8 1 0 0.000000 -1.179475 1.729339 9 1 0 0.000000 1.179475 1.729339 10 1 0 0.930636 1.561185 -1.332274 11 1 0 2.010721 1.844530 0.111613 12 1 0 0.930636 -1.561185 -1.332274 13 1 0 -2.010721 -1.844530 0.111613 14 1 0 -0.930636 -1.561185 -1.332274 15 1 0 -0.930636 1.561185 -1.332274 16 1 0 -2.010721 1.844530 0.111613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9079284 2.7006249 2.1313760 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 218.2358310108 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) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) Virtual (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (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) = -231.435888750 A.U. after 11 cycles Convg = 0.5895D-08 -V/T = 2.0039 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) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.18655 -11.18536 -11.17555 -11.17501 -11.17472 Alpha occ. eigenvalues -- -11.17446 -1.08294 -1.05889 -0.87783 -0.85915 Alpha occ. eigenvalues -- -0.77987 -0.75339 -0.64437 -0.63121 -0.57063 Alpha occ. eigenvalues -- -0.56039 -0.55844 -0.54040 -0.47331 -0.45950 Alpha occ. eigenvalues -- -0.45839 -0.32121 -0.21146 Alpha virt. eigenvalues -- 0.08277 0.14019 0.25066 0.26420 0.29122 Alpha virt. eigenvalues -- 0.29756 0.33009 0.33743 0.34595 0.36115 Alpha virt. eigenvalues -- 0.39800 0.40504 0.41755 0.49178 0.53798 Alpha virt. eigenvalues -- 0.54213 0.57900 0.87402 0.88052 0.97027 Alpha virt. eigenvalues -- 0.97985 0.98535 0.99562 1.03369 1.03419 Alpha virt. eigenvalues -- 1.08918 1.11141 1.12687 1.12855 1.14611 Alpha virt. eigenvalues -- 1.21138 1.23390 1.24299 1.28040 1.29923 Alpha virt. eigenvalues -- 1.33663 1.33837 1.34668 1.37209 1.39120 Alpha virt. eigenvalues -- 1.40340 1.42946 1.44227 1.62089 1.62656 Alpha virt. eigenvalues -- 1.67163 1.82420 1.89000 1.93665 2.39173 Alpha virt. eigenvalues -- 2.56639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.352686 0.413268 -0.207212 -0.005051 -0.013653 0.065212 2 C 0.413268 5.386498 0.413268 -0.013653 -0.085929 -0.013653 3 C -0.207212 0.413268 5.352686 0.065212 -0.013653 -0.005051 4 C -0.005051 -0.013653 0.065212 5.352686 0.413268 -0.207212 5 C -0.013653 -0.085929 -0.013653 0.413268 5.386498 0.413268 6 C 0.065212 -0.013653 -0.005051 -0.207212 0.413268 5.352686 7 H 0.379287 -0.052633 0.006649 -0.000025 -0.000087 0.000192 8 H -0.019416 0.398391 -0.019416 0.000067 -0.001201 0.000067 9 H 0.000067 -0.001201 0.000067 -0.019416 0.398391 -0.019416 10 H -0.001528 0.000263 0.000258 -0.012086 -0.049947 0.409040 11 H 0.000192 -0.000087 -0.000025 0.006649 -0.052633 0.379287 12 H 0.409040 -0.049947 -0.012086 0.000258 0.000263 -0.001528 13 H 0.006649 -0.052633 0.379287 0.000192 -0.000087 -0.000025 14 H -0.012086 -0.049947 0.409040 -0.001528 0.000263 0.000258 15 H 0.000258 0.000263 -0.001528 0.409040 -0.049947 -0.012086 16 H -0.000025 -0.000087 0.000192 0.379287 -0.052633 0.006649 7 8 9 10 11 12 1 C 0.379287 -0.019416 0.000067 -0.001528 0.000192 0.409040 2 C -0.052633 0.398391 -0.001201 0.000263 -0.000087 -0.049947 3 C 0.006649 -0.019416 0.000067 0.000258 -0.000025 -0.012086 4 C -0.000025 0.000067 -0.019416 -0.012086 0.006649 0.000258 5 C -0.000087 -0.001201 0.398391 -0.049947 -0.052633 0.000263 6 C 0.000192 0.000067 -0.019416 0.409040 0.379287 -0.001528 7 H 0.511064 -0.001114 0.000005 -0.000014 0.000018 -0.030185 8 H -0.001114 0.401590 0.000924 0.000006 0.000005 0.000860 9 H 0.000005 0.000924 0.401590 0.000860 -0.001114 0.000006 10 H -0.000014 0.000006 0.000860 0.478083 -0.030185 0.000126 11 H 0.000018 0.000005 -0.001114 -0.030185 0.511064 -0.000014 12 H -0.030185 0.000860 0.000006 0.000126 -0.000014 0.478083 13 H -0.000194 -0.001114 0.000005 0.000001 0.000000 0.000586 14 H 0.000586 0.000860 0.000006 -0.000005 0.000001 -0.003049 15 H 0.000001 0.000006 0.000860 -0.003049 0.000586 -0.000005 16 H 0.000000 0.000005 -0.001114 0.000586 -0.000194 0.000001 13 14 15 16 1 C 0.006649 -0.012086 0.000258 -0.000025 2 C -0.052633 -0.049947 0.000263 -0.000087 3 C 0.379287 0.409040 -0.001528 0.000192 4 C 0.000192 -0.001528 0.409040 0.379287 5 C -0.000087 0.000263 -0.049947 -0.052633 6 C -0.000025 0.000258 -0.012086 0.006649 7 H -0.000194 0.000586 0.000001 0.000000 8 H -0.001114 0.000860 0.000006 0.000005 9 H 0.000005 0.000006 0.000860 -0.001114 10 H 0.000001 -0.000005 -0.003049 0.000586 11 H 0.000000 0.000001 0.000586 -0.000194 12 H 0.000586 -0.003049 -0.000005 0.000001 13 H 0.511064 -0.030185 -0.000014 0.000018 14 H -0.030185 0.478083 0.000126 -0.000014 15 H -0.000014 0.000126 0.478083 -0.030185 16 H 0.000018 -0.000014 -0.030185 0.511064 Mulliken atomic charges: 1 1 C -0.367689 2 C -0.292180 3 C -0.367689 4 C -0.367689 5 C -0.292180 6 C -0.367689 7 H 0.186449 8 H 0.239479 9 H 0.239479 10 H 0.207590 11 H 0.186449 12 H 0.207590 13 H 0.186449 14 H 0.207590 15 H 0.207590 16 H 0.186449 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.026351 2 C -0.052701 3 C 0.026351 4 C 0.026351 5 C -0.052701 6 C 0.026351 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 660.9105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4218 Tot= 0.4218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3440 YY= -40.3395 ZZ= -33.7527 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8653 YY= -1.8607 ZZ= 4.7260 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3145 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1273 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.1990 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -284.0653 YYYY= -559.2817 ZZZZ= -103.7840 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.4814 XXZZ= -68.7007 YYZZ= -97.6436 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.182358310108D+02 E-N=-9.740442429698D+02 KE= 2.305268570474D+02 Symmetry A1 KE= 7.422531127572D+01 Symmetry A2 KE= 3.960855689054D+01 Symmetry B1 KE= 4.125339495190D+01 Symmetry B2 KE= 7.543959392919D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.067485136 -0.017220548 0.010749097 2 6 0.081714996 0.012114868 -0.094211782 3 6 -0.017561203 0.031850964 0.060361032 4 6 -0.016854311 0.029960861 0.061519208 5 6 0.101105453 -0.039731716 -0.062442362 6 6 -0.066778243 -0.019110651 0.011907272 7 1 0.009652193 -0.019244759 0.006287073 8 1 0.013637852 0.004463114 -0.018138115 9 1 0.018809369 -0.009364590 -0.009665075 10 1 -0.019254899 0.007087779 0.008532440 11 1 -0.003530763 0.016004089 -0.015311947 12 1 -0.014782413 -0.004870844 0.015860185 13 1 0.011694519 -0.017237305 0.008316635 14 1 -0.012203244 -0.002335713 0.018423235 15 1 -0.016675731 0.009622909 0.011095490 16 1 -0.001488438 0.018011542 -0.013282386 ------------------------------------------------------------------- Cartesian Forces: Max 0.101105453 RMS 0.034254699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.146576250 RMS 0.028709688 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 --- 0.03858 0.01767 0.01840 0.01841 0.02355 Eigenvalues --- 0.00579 0.04237 0.04261 0.04474 0.05195 Eigenvalues --- 0.05435 0.05750 0.05818 0.06368 0.06547 Eigenvalues --- 0.06689 0.07426 0.07619 0.08289 0.08401 Eigenvalues --- 0.08459 0.10950 0.12479 0.13480 0.14254 Eigenvalues --- 0.15993 0.15998 0.21995 0.34436 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34440 0.34598 0.34598 0.39704 0.39802 Eigenvalues --- 0.42304 0.426431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.04121 0.00306 0.00226 -0.04121 0.00000 R6 R7 R8 R9 R10 1 0.60139 -0.00306 -0.00226 -0.04121 -0.00226 R11 R12 R13 R14 R15 1 -0.00306 0.04121 0.00000 0.00226 0.00306 R16 A1 A2 A3 A4 1 -0.60139 -0.02496 -0.02530 -0.01995 0.00000 A5 A6 A7 A8 A9 1 -0.00684 0.00684 -0.11340 0.02496 0.02530 A10 A11 A12 A13 A14 1 0.02118 -0.03196 0.01995 -0.11340 -0.03196 A15 A16 A17 A18 A19 1 0.02118 0.02530 0.02496 0.01995 0.00000 A20 A21 A22 A23 A24 1 0.00684 -0.00684 -0.02530 -0.02496 -0.01995 A25 A26 A27 A28 A29 1 0.11340 -0.02118 0.03196 0.11340 0.03196 A30 D1 D2 D3 D4 1 -0.02118 0.12722 0.12714 -0.01200 -0.01209 D5 D6 D7 D8 D9 1 0.09489 0.12722 -0.01200 0.09481 0.12714 D10 D11 D12 D13 D14 1 -0.01209 0.00000 0.00929 0.02267 -0.02267 D15 D16 D17 D18 D19 1 -0.01338 0.00000 -0.00929 0.00000 0.01338 D20 D21 D22 D23 D24 1 -0.09489 -0.09481 0.01200 0.01209 -0.12722 D25 D26 D27 D28 D29 1 -0.12714 0.01200 -0.12722 0.01209 -0.12714 D30 D31 D32 D33 D34 1 0.09489 0.09481 0.00000 0.00929 0.02267 D35 D36 D37 D38 D39 1 -0.02267 -0.01338 0.00000 -0.00929 0.00000 D40 D41 D42 1 0.01338 -0.09489 -0.09481 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04121 0.04121 0.00000 0.03858 2 R2 0.00306 0.00306 0.00000 0.01767 3 R3 0.00226 0.00226 -0.00296 0.01840 4 R4 -0.04121 -0.04121 0.00000 0.01841 5 R5 0.00000 0.00000 -0.00543 0.02355 6 R6 0.60139 0.60139 0.00000 0.00579 7 R7 -0.00306 -0.00306 0.00000 0.04237 8 R8 -0.00226 -0.00226 0.00000 0.04261 9 R9 -0.04121 -0.04121 -0.00756 0.04474 10 R10 -0.00226 -0.00226 0.00000 0.05195 11 R11 -0.00306 -0.00306 0.00000 0.05435 12 R12 0.04121 0.04121 0.00000 0.05750 13 R13 0.00000 0.00000 0.02006 0.05818 14 R14 0.00226 0.00226 0.00000 0.06368 15 R15 0.00306 0.00306 0.00000 0.06547 16 R16 -0.60139 -0.60139 0.00202 0.06689 17 A1 -0.02496 -0.02496 0.00000 0.07426 18 A2 -0.02530 -0.02530 0.00000 0.07619 19 A3 -0.01995 -0.01995 -0.01409 0.08289 20 A4 0.00000 0.00000 0.00000 0.08401 21 A5 -0.00684 -0.00684 0.00000 0.08459 22 A6 0.00684 0.00684 0.00000 0.10950 23 A7 -0.11340 -0.11340 -0.00571 0.12479 24 A8 0.02496 0.02496 0.00000 0.13480 25 A9 0.02530 0.02530 0.00000 0.14254 26 A10 0.02118 0.02118 0.00000 0.15993 27 A11 -0.03196 -0.03196 0.00000 0.15998 28 A12 0.01995 0.01995 0.12832 0.21995 29 A13 -0.11340 -0.11340 0.00000 0.34436 30 A14 -0.03196 -0.03196 -0.00356 0.34437 31 A15 0.02118 0.02118 -0.00700 0.34437 32 A16 0.02530 0.02530 -0.00494 0.34437 33 A17 0.02496 0.02496 0.00000 0.34440 34 A18 0.01995 0.01995 -0.00614 0.34440 35 A19 0.00000 0.00000 -0.00293 0.34440 36 A20 0.00684 0.00684 -0.02074 0.34440 37 A21 -0.00684 -0.00684 -0.01430 0.34598 38 A22 -0.02530 -0.02530 -0.00669 0.34598 39 A23 -0.02496 -0.02496 0.00000 0.39704 40 A24 -0.01995 -0.01995 0.00000 0.39802 41 A25 0.11340 0.11340 0.00000 0.42304 42 A26 -0.02118 -0.02118 -0.01105 0.42643 43 A27 0.03196 0.03196 0.000001000.00000 44 A28 0.11340 0.11340 0.000001000.00000 45 A29 0.03196 0.03196 0.000001000.00000 46 A30 -0.02118 -0.02118 0.000001000.00000 47 D1 0.12722 0.12722 0.000001000.00000 48 D2 0.12714 0.12714 0.000001000.00000 49 D3 -0.01200 -0.01200 0.000001000.00000 50 D4 -0.01209 -0.01209 0.000001000.00000 51 D5 0.09489 0.09489 0.000001000.00000 52 D6 0.12722 0.12722 0.000001000.00000 53 D7 -0.01200 -0.01200 0.000001000.00000 54 D8 0.09481 0.09481 0.000001000.00000 55 D9 0.12714 0.12714 0.000001000.00000 56 D10 -0.01209 -0.01209 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00929 0.00929 0.000001000.00000 59 D13 0.02267 0.02267 0.000001000.00000 60 D14 -0.02267 -0.02267 0.000001000.00000 61 D15 -0.01338 -0.01338 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00929 -0.00929 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01338 0.01338 0.000001000.00000 66 D20 -0.09489 -0.09489 0.000001000.00000 67 D21 -0.09481 -0.09481 0.000001000.00000 68 D22 0.01200 0.01200 0.000001000.00000 69 D23 0.01209 0.01209 0.000001000.00000 70 D24 -0.12722 -0.12722 0.000001000.00000 71 D25 -0.12714 -0.12714 0.000001000.00000 72 D26 0.01200 0.01200 0.000001000.00000 73 D27 -0.12722 -0.12722 0.000001000.00000 74 D28 0.01209 0.01209 0.000001000.00000 75 D29 -0.12714 -0.12714 0.000001000.00000 76 D30 0.09489 0.09489 0.000001000.00000 77 D31 0.09481 0.09481 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00929 0.00929 0.000001000.00000 80 D34 0.02267 0.02267 0.000001000.00000 81 D35 -0.02267 -0.02267 0.000001000.00000 82 D36 -0.01338 -0.01338 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00929 -0.00929 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01338 0.01338 0.000001000.00000 87 D41 -0.09489 -0.09489 0.000001000.00000 88 D42 -0.09481 -0.09481 0.000001000.00000 RFO step: Lambda0=3.858268708D-02 Lambda=-6.56290316D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.596 Iteration 1 RMS(Cart)= 0.08161237 RMS(Int)= 0.00265386 Iteration 2 RMS(Cart)= 0.00348141 RMS(Int)= 0.00059060 Iteration 3 RMS(Cart)= 0.00000540 RMS(Int)= 0.00059058 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68113 -0.01105 0.00000 -0.00665 -0.00669 2.67444 R2 2.06598 -0.00927 0.00000 -0.00674 -0.00674 2.05924 R3 2.06593 -0.02182 0.00000 -0.01586 -0.01586 2.05007 R4 2.68113 -0.01105 0.00000 -0.00673 -0.00669 2.67444 R5 2.06333 -0.02233 0.00000 -0.01617 -0.01617 2.04716 R6 5.27607 -0.00768 0.00000 -0.02504 -0.02631 5.24976 R7 2.06598 -0.00927 0.00000 -0.00674 -0.00674 2.05924 R8 2.06593 -0.02182 0.00000 -0.01587 -0.01586 2.05007 R9 2.68113 -0.01105 0.00000 -0.00673 -0.00669 2.67444 R10 2.06593 -0.02182 0.00000 -0.01587 -0.01586 2.05007 R11 2.06598 -0.00927 0.00000 -0.00674 -0.00674 2.05924 R12 2.68113 -0.01105 0.00000 -0.00665 -0.00669 2.67444 R13 2.06333 -0.02233 0.00000 -0.01617 -0.01617 2.04716 R14 2.06593 -0.02182 0.00000 -0.01586 -0.01586 2.05007 R15 2.06598 -0.00927 0.00000 -0.00674 -0.00674 2.05924 R16 5.27607 -0.00768 0.00000 -0.02630 -0.02631 5.24976 A1 2.04332 0.00292 0.00000 0.01058 0.01127 2.05459 A2 2.12484 -0.00340 0.00000 -0.00412 -0.00389 2.12095 A3 1.97552 0.00456 0.00000 0.00364 0.00294 1.97846 A4 1.74502 0.14658 0.00000 0.15196 0.15210 1.89712 A5 2.26903 -0.07334 0.00000 -0.07610 -0.07623 2.19280 A6 2.26903 -0.07334 0.00000 -0.07609 -0.07623 2.19280 A7 1.50525 0.01568 0.00000 0.02359 0.02207 1.52732 A8 2.04332 0.00292 0.00000 0.01064 0.01127 2.05459 A9 2.12484 -0.00340 0.00000 -0.00407 -0.00389 2.12095 A10 1.99355 -0.01424 0.00000 -0.02853 -0.02775 1.96580 A11 1.72248 -0.00986 0.00000 -0.01467 -0.01447 1.70801 A12 1.97552 0.00456 0.00000 0.00368 0.00294 1.97846 A13 1.50525 0.01568 0.00000 0.02359 0.02207 1.52732 A14 1.72248 -0.00986 0.00000 -0.01467 -0.01447 1.70801 A15 1.99355 -0.01424 0.00000 -0.02853 -0.02775 1.96580 A16 2.12484 -0.00340 0.00000 -0.00407 -0.00389 2.12095 A17 2.04332 0.00292 0.00000 0.01064 0.01127 2.05459 A18 1.97552 0.00456 0.00000 0.00368 0.00294 1.97846 A19 1.74502 0.14658 0.00000 0.15196 0.15210 1.89712 A20 2.26903 -0.07334 0.00000 -0.07609 -0.07623 2.19280 A21 2.26903 -0.07334 0.00000 -0.07610 -0.07623 2.19280 A22 2.12484 -0.00340 0.00000 -0.00412 -0.00389 2.12095 A23 2.04332 0.00292 0.00000 0.01058 0.01127 2.05459 A24 1.97552 0.00456 0.00000 0.00364 0.00294 1.97846 A25 1.50525 0.01568 0.00000 0.02383 0.02207 1.52732 A26 1.99355 -0.01424 0.00000 -0.02857 -0.02775 1.96580 A27 1.72248 -0.00986 0.00000 -0.01460 -0.01447 1.70801 A28 1.50525 0.01568 0.00000 0.02383 0.02207 1.52732 A29 1.72248 -0.00986 0.00000 -0.01460 -0.01447 1.70801 A30 1.99355 -0.01424 0.00000 -0.02857 -0.02775 1.96580 D1 -2.62081 -0.01445 0.00000 -0.03417 -0.03517 -2.65598 D2 0.53563 -0.00730 0.00000 -0.01886 -0.01897 0.51667 D3 -0.05961 -0.00513 0.00000 -0.01366 -0.01403 -0.07365 D4 3.09683 0.00201 0.00000 0.00165 0.00217 3.09900 D5 -1.64908 0.00714 0.00000 0.01645 0.01759 -1.63149 D6 2.62081 0.01445 0.00000 0.03444 0.03517 2.65598 D7 0.05961 0.00513 0.00000 0.01363 0.01403 0.07365 D8 1.47767 0.00000 0.00000 0.00114 0.00139 1.47905 D9 -0.53563 0.00730 0.00000 0.01913 0.01897 -0.51667 D10 -3.09683 -0.00201 0.00000 -0.00168 -0.00217 -3.09900 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.12158 -0.00142 0.00000 -0.00108 -0.00127 2.12031 D13 -2.06078 -0.00833 0.00000 -0.01827 -0.01785 -2.07863 D14 2.06078 0.00833 0.00000 0.01827 0.01785 2.07863 D15 -2.10082 0.00691 0.00000 0.01719 0.01658 -2.08424 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.12158 0.00142 0.00000 0.00108 0.00127 -2.12031 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.10082 -0.00691 0.00000 -0.01719 -0.01658 2.08424 D20 1.64908 -0.00714 0.00000 -0.01645 -0.01759 1.63149 D21 -1.47767 0.00000 0.00000 -0.00114 -0.00139 -1.47905 D22 -0.05961 -0.00513 0.00000 -0.01363 -0.01403 -0.07365 D23 3.09683 0.00201 0.00000 0.00168 0.00217 3.09900 D24 -2.62081 -0.01445 0.00000 -0.03444 -0.03517 -2.65598 D25 0.53563 -0.00730 0.00000 -0.01913 -0.01897 0.51667 D26 0.05961 0.00513 0.00000 0.01366 0.01403 0.07365 D27 2.62081 0.01445 0.00000 0.03417 0.03517 2.65598 D28 -3.09683 -0.00201 0.00000 -0.00165 -0.00217 -3.09900 D29 -0.53563 0.00730 0.00000 0.01886 0.01897 -0.51667 D30 1.64908 -0.00714 0.00000 -0.01625 -0.01759 1.63149 D31 -1.47767 0.00000 0.00000 -0.00094 -0.00139 -1.47905 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.12158 0.00142 0.00000 0.00110 0.00127 -2.12031 D34 2.06078 0.00833 0.00000 0.01832 0.01785 2.07863 D35 -2.06078 -0.00833 0.00000 -0.01832 -0.01785 -2.07863 D36 2.10082 -0.00691 0.00000 -0.01722 -0.01658 2.08424 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.12158 -0.00142 0.00000 -0.00110 -0.00127 2.12031 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.10082 0.00691 0.00000 0.01722 0.01658 -2.08424 D41 -1.64908 0.00714 0.00000 0.01625 0.01759 -1.63149 D42 1.47767 0.00000 0.00000 0.00094 0.00139 1.47905 Item Value Threshold Converged? Maximum Force 0.146576 0.000450 NO RMS Force 0.028710 0.000300 NO Maximum Displacement 0.192052 0.001800 NO RMS Displacement 0.080926 0.001200 NO Predicted change in Energy=-6.955794D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065795 -0.674148 0.123018 2 6 0 0.133057 0.027341 1.350346 3 6 0 1.404078 0.641284 1.452937 4 6 0 2.248098 -1.615472 2.835783 5 6 0 0.939699 -2.129476 2.671953 6 6 0 0.909815 -2.930905 1.505864 7 1 0 -0.915181 -0.804414 -0.333243 8 1 0 -0.647312 0.062433 2.100913 9 1 0 0.093695 -1.918887 3.314983 10 1 0 1.808171 -3.129763 0.931135 11 1 0 0.183639 -3.742459 1.467068 12 1 0 0.873983 -0.631912 -0.599443 13 1 0 1.481054 1.550906 2.048016 14 1 0 2.123051 0.595829 0.641819 15 1 0 3.057239 -1.902022 2.172397 16 1 0 2.579873 -1.387138 3.848327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415255 0.000000 3 C 2.300011 1.415255 0.000000 4 C 3.606609 3.062476 2.778054 0.000000 5 C 3.062476 2.655029 3.062476 1.415255 0.000000 6 C 2.778054 3.062476 3.606609 2.300011 1.415255 7 H 1.089705 2.150602 3.264880 4.550480 3.771945 8 H 2.227811 1.083309 2.227811 3.426193 2.765711 9 H 3.426193 2.765711 3.426193 2.227811 1.083309 10 H 3.117526 3.598479 3.828363 2.472710 2.187525 11 H 3.351848 3.771945 4.550480 3.264880 2.150602 12 H 1.084851 2.187525 2.472710 3.828363 3.598479 13 H 3.264880 2.150602 1.089705 3.351848 3.771945 14 H 2.472710 2.187525 1.084851 3.117526 3.598479 15 H 3.828363 3.598479 3.117526 1.084851 2.187525 16 H 4.550480 3.771945 3.351848 1.089705 2.150602 6 7 8 9 10 6 C 0.000000 7 H 3.351848 0.000000 8 H 3.426193 2.597748 0.000000 9 H 2.227811 3.945813 2.438993 0.000000 10 H 1.084851 3.797702 4.193792 3.176221 0.000000 11 H 1.089705 3.616715 3.945813 2.597748 1.817065 12 H 3.117526 1.817065 3.176221 4.193792 3.074839 13 H 4.550480 4.118236 2.597748 3.945813 4.823183 14 H 3.828363 3.484577 3.176221 4.193792 3.750052 15 H 2.472710 4.823183 4.193792 3.176221 2.146683 16 H 3.264880 5.480921 3.945813 2.597748 3.484577 11 12 13 14 15 11 H 0.000000 12 H 3.797702 0.000000 13 H 5.480921 3.484577 0.000000 14 H 4.823183 2.146683 1.817065 0.000000 15 H 3.484577 3.750052 3.797702 3.074839 0.000000 16 H 4.118236 4.823183 3.616715 3.797702 1.817065 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 -1.150005 1.389027 -0.241423 2 6 0 0.000000 1.327514 0.581164 3 6 0 1.150005 1.389027 -0.241423 4 6 0 1.150005 -1.389027 -0.241423 5 6 0 0.000000 -1.327514 0.581164 6 6 0 -1.150005 -1.389027 -0.241423 7 1 0 -2.059118 1.808358 0.188847 8 1 0 0.000000 1.219497 1.659074 9 1 0 0.000000 -1.219497 1.659074 10 1 0 -1.073342 -1.537420 -1.313339 11 1 0 -2.059118 -1.808358 0.188847 12 1 0 -1.073342 1.537420 -1.313339 13 1 0 2.059118 1.808358 0.188847 14 1 0 1.073342 1.537420 -1.313339 15 1 0 1.073342 -1.537420 -1.313339 16 1 0 2.059118 -1.808358 0.188847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6471704 2.7444232 2.0557840 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 216.6471696376 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) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.495952326 A.U. after 12 cycles Convg = 0.3355D-08 -V/T = 2.0043 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039975053 -0.001445593 0.025034248 2 6 0.064708137 0.010626046 -0.075625367 3 6 -0.028790260 0.009548226 0.036149142 4 6 -0.029696035 0.011970104 0.034665116 5 6 0.080881580 -0.032618822 -0.049126720 6 6 -0.040880827 0.000976285 0.023550222 7 1 0.008387741 -0.016866694 0.007820400 8 1 0.007121975 0.004677510 -0.011793321 9 1 0.011683135 -0.007518209 -0.004320294 10 1 -0.007624928 0.008193847 0.007441630 11 1 -0.003851721 0.015859419 -0.012232795 12 1 -0.004423543 -0.000366079 0.012686795 13 1 0.008671751 -0.016587533 0.008102635 14 1 -0.009721429 -0.005573507 0.007422018 15 1 -0.012922814 0.002986419 0.002176852 16 1 -0.003567711 0.016138580 -0.011950560 ------------------------------------------------------------------- Cartesian Forces: Max 0.080881580 RMS 0.025721150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075878668 RMS 0.016858163 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 --- 0.03862 0.01428 0.01764 0.01843 0.02001 Eigenvalues --- 0.03581 0.00582 0.03937 0.04544 0.05262 Eigenvalues --- 0.05306 0.05515 0.05912 0.06306 0.06592 Eigenvalues --- 0.06664 0.07361 0.07706 0.07798 0.08347 Eigenvalues --- 0.08356 0.10624 0.11782 0.13142 0.15414 Eigenvalues --- 0.15984 0.16002 0.32275 0.34363 0.34436 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34562 0.34598 0.35478 0.39533 0.40106 Eigenvalues --- 0.42342 0.611151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.04141 0.00307 0.00227 -0.04141 0.00000 R6 R7 R8 R9 R10 1 0.61088 -0.00307 -0.00227 -0.04141 -0.00227 R11 R12 R13 R14 R15 1 -0.00307 0.04141 0.00000 0.00227 0.00307 R16 A1 A2 A3 A4 1 -0.61088 -0.02384 -0.02536 -0.01878 0.00000 A5 A6 A7 A8 A9 1 -0.00624 0.00624 -0.11499 0.02384 0.02536 A10 A11 A12 A13 A14 1 0.01472 -0.02422 0.01878 -0.11499 -0.02422 A15 A16 A17 A18 A19 1 0.01472 0.02536 0.02384 0.01878 0.00000 A20 A21 A22 A23 A24 1 0.00624 -0.00624 -0.02536 -0.02384 -0.01878 A25 A26 A27 A28 A29 1 0.11499 -0.01472 0.02422 0.11499 0.02422 A30 D1 D2 D3 D4 1 -0.01472 0.12499 0.12485 -0.01560 -0.01574 D5 D6 D7 D8 D9 1 0.08233 0.12499 -0.01560 0.08219 0.12485 D10 D11 D12 D13 D14 1 -0.01574 0.00000 0.00924 0.02321 -0.02321 D15 D16 D17 D18 D19 1 -0.01397 0.00000 -0.00924 0.00000 0.01397 D20 D21 D22 D23 D24 1 -0.08233 -0.08219 0.01560 0.01574 -0.12499 D25 D26 D27 D28 D29 1 -0.12485 0.01560 -0.12499 0.01574 -0.12485 D30 D31 D32 D33 D34 1 0.08233 0.08219 0.00000 0.00924 0.02321 D35 D36 D37 D38 D39 1 -0.02321 -0.01397 0.00000 -0.00924 0.00000 D40 D41 D42 1 0.01397 -0.08233 -0.08219 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04141 0.04141 0.00000 0.03862 2 R2 0.00307 0.00307 -0.01857 0.01428 3 R3 0.00227 0.00227 0.00000 0.01764 4 R4 -0.04141 -0.04141 0.00000 0.01843 5 R5 0.00000 0.00000 -0.00816 0.02001 6 R6 0.61088 0.61088 -0.01453 0.03581 7 R7 -0.00307 -0.00307 0.00000 0.00582 8 R8 -0.00227 -0.00227 0.00000 0.03937 9 R9 -0.04141 -0.04141 0.00000 0.04544 10 R10 -0.00227 -0.00227 0.01317 0.05262 11 R11 -0.00307 -0.00307 0.00000 0.05306 12 R12 0.04141 0.04141 0.00000 0.05515 13 R13 0.00000 0.00000 0.00000 0.05912 14 R14 0.00227 0.00227 0.00000 0.06306 15 R15 0.00307 0.00307 0.00000 0.06592 16 R16 -0.61088 -0.61088 0.00053 0.06664 17 A1 -0.02384 -0.02384 0.00000 0.07361 18 A2 -0.02536 -0.02536 0.00000 0.07706 19 A3 -0.01878 -0.01878 -0.01623 0.07798 20 A4 0.00000 0.00000 0.00000 0.08347 21 A5 -0.00624 -0.00624 0.00000 0.08356 22 A6 0.00624 0.00624 0.00000 0.10624 23 A7 -0.11499 -0.11499 -0.00753 0.11782 24 A8 0.02384 0.02384 0.00000 0.13142 25 A9 0.02536 0.02536 0.00000 0.15414 26 A10 0.01472 0.01472 0.00000 0.15984 27 A11 -0.02422 -0.02422 0.00000 0.16002 28 A12 0.01878 0.01878 0.04970 0.32275 29 A13 -0.11499 -0.11499 -0.01304 0.34363 30 A14 -0.02422 -0.02422 0.00000 0.34436 31 A15 0.01472 0.01472 0.00000 0.34437 32 A16 0.02536 0.02536 0.00000 0.34437 33 A17 0.02384 0.02384 0.00000 0.34440 34 A18 0.01878 0.01878 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00624 0.00624 -0.00102 0.34562 37 A21 -0.00624 -0.00624 0.00000 0.34598 38 A22 -0.02536 -0.02536 -0.04035 0.35478 39 A23 -0.02384 -0.02384 0.00000 0.39533 40 A24 -0.01878 -0.01878 0.00000 0.40106 41 A25 0.11499 0.11499 0.00000 0.42342 42 A26 -0.01472 -0.01472 0.02944 0.61115 43 A27 0.02422 0.02422 0.000001000.00000 44 A28 0.11499 0.11499 0.000001000.00000 45 A29 0.02422 0.02422 0.000001000.00000 46 A30 -0.01472 -0.01472 0.000001000.00000 47 D1 0.12499 0.12499 0.000001000.00000 48 D2 0.12485 0.12485 0.000001000.00000 49 D3 -0.01560 -0.01560 0.000001000.00000 50 D4 -0.01574 -0.01574 0.000001000.00000 51 D5 0.08233 0.08233 0.000001000.00000 52 D6 0.12499 0.12499 0.000001000.00000 53 D7 -0.01560 -0.01560 0.000001000.00000 54 D8 0.08219 0.08219 0.000001000.00000 55 D9 0.12485 0.12485 0.000001000.00000 56 D10 -0.01574 -0.01574 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00924 0.00924 0.000001000.00000 59 D13 0.02321 0.02321 0.000001000.00000 60 D14 -0.02321 -0.02321 0.000001000.00000 61 D15 -0.01397 -0.01397 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00924 -0.00924 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01397 0.01397 0.000001000.00000 66 D20 -0.08233 -0.08233 0.000001000.00000 67 D21 -0.08219 -0.08219 0.000001000.00000 68 D22 0.01560 0.01560 0.000001000.00000 69 D23 0.01574 0.01574 0.000001000.00000 70 D24 -0.12499 -0.12499 0.000001000.00000 71 D25 -0.12485 -0.12485 0.000001000.00000 72 D26 0.01560 0.01560 0.000001000.00000 73 D27 -0.12499 -0.12499 0.000001000.00000 74 D28 0.01574 0.01574 0.000001000.00000 75 D29 -0.12485 -0.12485 0.000001000.00000 76 D30 0.08233 0.08233 0.000001000.00000 77 D31 0.08219 0.08219 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00924 0.00924 0.000001000.00000 80 D34 0.02321 0.02321 0.000001000.00000 81 D35 -0.02321 -0.02321 0.000001000.00000 82 D36 -0.01397 -0.01397 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00924 -0.00924 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01397 0.01397 0.000001000.00000 87 D41 -0.08233 -0.08233 0.000001000.00000 88 D42 -0.08219 -0.08219 0.000001000.00000 RFO step: Lambda0=3.862408193D-02 Lambda=-3.02193785D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.04151474 RMS(Int)= 0.00109293 Iteration 2 RMS(Cart)= 0.00133658 RMS(Int)= 0.00047017 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00047017 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67444 -0.02810 0.00000 -0.03393 -0.03392 2.64052 R2 2.05924 -0.00881 0.00000 -0.00904 -0.00904 2.05021 R3 2.05007 -0.01176 0.00000 -0.00562 -0.00562 2.04445 R4 2.67444 -0.02810 0.00000 -0.03392 -0.03392 2.64052 R5 2.04716 -0.01315 0.00000 -0.00767 -0.00767 2.03949 R6 5.24976 -0.00984 0.00000 -0.09458 -0.09436 5.15540 R7 2.05924 -0.00881 0.00000 -0.00904 -0.00904 2.05021 R8 2.05007 -0.01176 0.00000 -0.00562 -0.00562 2.04445 R9 2.67444 -0.02810 0.00000 -0.03392 -0.03392 2.64052 R10 2.05007 -0.01176 0.00000 -0.00562 -0.00562 2.04445 R11 2.05924 -0.00881 0.00000 -0.00904 -0.00904 2.05021 R12 2.67444 -0.02810 0.00000 -0.03393 -0.03392 2.64052 R13 2.04716 -0.01315 0.00000 -0.00767 -0.00767 2.03949 R14 2.05007 -0.01176 0.00000 -0.00562 -0.00562 2.04445 R15 2.05924 -0.00881 0.00000 -0.00904 -0.00904 2.05021 R16 5.24976 -0.00984 0.00000 -0.09436 -0.09436 5.15540 A1 2.05459 0.00428 0.00000 0.02187 0.02263 2.07722 A2 2.12095 -0.00524 0.00000 -0.02078 -0.02058 2.10037 A3 1.97846 0.00503 0.00000 0.01393 0.01296 1.99142 A4 1.89712 0.07588 0.00000 0.05154 0.05146 1.94858 A5 2.19280 -0.03804 0.00000 -0.02618 -0.02631 2.16649 A6 2.19280 -0.03804 0.00000 -0.02618 -0.02631 2.16649 A7 1.52732 0.00958 0.00000 0.03026 0.02929 1.55661 A8 2.05459 0.00428 0.00000 0.02186 0.02263 2.07722 A9 2.12095 -0.00524 0.00000 -0.02079 -0.02058 2.10037 A10 1.96580 -0.01067 0.00000 -0.04373 -0.04343 1.92237 A11 1.70801 -0.00798 0.00000 -0.01980 -0.01967 1.68834 A12 1.97846 0.00503 0.00000 0.01392 0.01296 1.99142 A13 1.52732 0.00958 0.00000 0.03026 0.02929 1.55661 A14 1.70801 -0.00798 0.00000 -0.01980 -0.01967 1.68834 A15 1.96580 -0.01067 0.00000 -0.04373 -0.04343 1.92237 A16 2.12095 -0.00524 0.00000 -0.02079 -0.02058 2.10037 A17 2.05459 0.00428 0.00000 0.02186 0.02263 2.07722 A18 1.97846 0.00503 0.00000 0.01392 0.01296 1.99142 A19 1.89712 0.07588 0.00000 0.05154 0.05146 1.94858 A20 2.19280 -0.03804 0.00000 -0.02618 -0.02631 2.16649 A21 2.19280 -0.03804 0.00000 -0.02618 -0.02631 2.16649 A22 2.12095 -0.00524 0.00000 -0.02078 -0.02058 2.10037 A23 2.05459 0.00428 0.00000 0.02187 0.02263 2.07722 A24 1.97846 0.00503 0.00000 0.01393 0.01296 1.99142 A25 1.52732 0.00958 0.00000 0.03022 0.02929 1.55661 A26 1.96580 -0.01067 0.00000 -0.04372 -0.04343 1.92237 A27 1.70801 -0.00798 0.00000 -0.01981 -0.01967 1.68834 A28 1.52732 0.00958 0.00000 0.03022 0.02929 1.55661 A29 1.70801 -0.00798 0.00000 -0.01981 -0.01967 1.68834 A30 1.96580 -0.01067 0.00000 -0.04372 -0.04343 1.92237 D1 -2.65598 -0.01461 0.00000 -0.06812 -0.06846 -2.72444 D2 0.51667 -0.00719 0.00000 -0.04036 -0.04036 0.47631 D3 -0.07365 -0.00484 0.00000 -0.03349 -0.03340 -0.10705 D4 3.09900 0.00257 0.00000 -0.00573 -0.00530 3.09370 D5 -1.63149 0.00854 0.00000 0.03900 0.03980 -1.59169 D6 2.65598 0.01461 0.00000 0.06807 0.06846 2.72444 D7 0.07365 0.00484 0.00000 0.03349 0.03340 0.10705 D8 1.47905 0.00112 0.00000 0.01123 0.01169 1.49075 D9 -0.51667 0.00719 0.00000 0.04031 0.04036 -0.47631 D10 -3.09900 -0.00257 0.00000 0.00573 0.00530 -3.09370 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.12031 -0.00426 0.00000 -0.01757 -0.01775 2.10256 D13 -2.07863 -0.00710 0.00000 -0.02975 -0.02910 -2.10773 D14 2.07863 0.00710 0.00000 0.02975 0.02910 2.10773 D15 -2.08424 0.00284 0.00000 0.01219 0.01134 -2.07290 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.12031 0.00426 0.00000 0.01757 0.01775 -2.10256 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.08424 -0.00284 0.00000 -0.01219 -0.01134 2.07290 D20 1.63149 -0.00854 0.00000 -0.03900 -0.03980 1.59169 D21 -1.47905 -0.00112 0.00000 -0.01123 -0.01169 -1.49075 D22 -0.07365 -0.00484 0.00000 -0.03349 -0.03340 -0.10705 D23 3.09900 0.00257 0.00000 -0.00573 -0.00530 3.09370 D24 -2.65598 -0.01461 0.00000 -0.06807 -0.06846 -2.72444 D25 0.51667 -0.00719 0.00000 -0.04031 -0.04036 0.47631 D26 0.07365 0.00484 0.00000 0.03349 0.03340 0.10705 D27 2.65598 0.01461 0.00000 0.06812 0.06846 2.72444 D28 -3.09900 -0.00257 0.00000 0.00573 0.00530 -3.09370 D29 -0.51667 0.00719 0.00000 0.04036 0.04036 -0.47631 D30 1.63149 -0.00854 0.00000 -0.03903 -0.03980 1.59169 D31 -1.47905 -0.00112 0.00000 -0.01126 -0.01169 -1.49075 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.12031 0.00426 0.00000 0.01756 0.01775 -2.10256 D34 2.07863 0.00710 0.00000 0.02974 0.02910 2.10773 D35 -2.07863 -0.00710 0.00000 -0.02974 -0.02910 -2.10773 D36 2.08424 -0.00284 0.00000 -0.01218 -0.01134 2.07290 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.12031 -0.00426 0.00000 -0.01756 -0.01775 2.10256 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.08424 0.00284 0.00000 0.01218 0.01134 -2.07290 D41 -1.63149 0.00854 0.00000 0.03903 0.03980 -1.59169 D42 1.47905 0.00112 0.00000 0.01126 0.01169 1.49075 Item Value Threshold Converged? Maximum Force 0.075879 0.000450 NO RMS Force 0.016858 0.000300 NO Maximum Displacement 0.131882 0.001800 NO RMS Displacement 0.041595 0.001200 NO Predicted change in Energy=-2.869373D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062788 -0.696781 0.138074 2 6 0 0.149455 0.037684 1.323614 3 6 0 1.408039 0.625501 1.474919 4 6 0 2.236888 -1.590692 2.832909 5 6 0 0.966261 -2.146308 2.661873 6 6 0 0.891637 -2.912974 1.496065 7 1 0 -0.913124 -0.871764 -0.302419 8 1 0 -0.638190 0.095334 2.059191 9 1 0 0.129993 -1.958650 3.317787 10 1 0 1.779393 -3.098560 0.906235 11 1 0 0.142748 -3.694974 1.427526 12 1 0 0.873451 -0.676235 -0.578065 13 1 0 1.505802 1.505860 2.101390 14 1 0 2.137993 0.566716 0.678575 15 1 0 3.043935 -1.855609 2.162874 16 1 0 2.561674 -1.317350 3.831335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397303 0.000000 3 C 2.311987 1.397303 0.000000 4 C 3.576021 3.047451 2.728120 0.000000 5 C 3.047451 2.688481 3.047451 1.397303 0.000000 6 C 2.728120 3.047451 3.576021 2.311987 1.397303 7 H 1.084922 2.144797 3.284590 4.502190 3.734110 8 H 2.193059 1.079251 2.193059 3.421608 2.821781 9 H 3.421608 2.821781 3.421608 2.193059 1.079251 10 H 3.050467 3.559063 3.785490 2.488984 2.156440 11 H 3.264696 3.734110 4.502190 3.284590 2.144797 12 H 1.081875 2.156440 2.488984 3.785490 3.559063 13 H 3.284590 2.144797 1.084922 3.264696 3.734110 14 H 2.488984 2.156440 1.081875 3.050467 3.559063 15 H 3.785490 3.559063 3.050467 1.081875 2.156440 16 H 4.502190 3.734110 3.264696 1.084922 2.144797 6 7 8 9 10 6 C 0.000000 7 H 3.264696 0.000000 8 H 3.421608 2.566723 0.000000 9 H 2.193059 3.921135 2.528441 0.000000 10 H 1.081875 3.697176 4.168330 3.136160 0.000000 11 H 1.084922 3.475354 3.921135 2.566723 1.818258 12 H 3.050467 1.818258 3.136160 4.168330 2.981868 13 H 4.502190 4.157235 2.566723 3.921135 4.764865 14 H 3.785490 3.512960 3.136160 4.168330 3.689807 15 H 2.488984 4.764865 4.168330 3.136160 2.173278 16 H 3.284590 5.418550 3.921135 2.566723 3.512960 11 12 13 14 15 11 H 0.000000 12 H 3.697176 0.000000 13 H 5.418550 3.512960 0.000000 14 H 4.764865 2.173278 1.818258 0.000000 15 H 3.512960 3.689807 3.697176 2.981868 0.000000 16 H 4.157235 4.764865 3.475354 3.697176 1.818258 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 -1.155994 1.364060 -0.229908 2 6 0 0.000000 1.344241 0.554784 3 6 0 1.155994 1.364060 -0.229908 4 6 0 1.155994 -1.364060 -0.229908 5 6 0 0.000000 -1.344241 0.554784 6 6 0 -1.155994 -1.364060 -0.229908 7 1 0 -2.078617 1.737677 0.201639 8 1 0 0.000000 1.264221 1.631064 9 1 0 0.000000 -1.264221 1.631064 10 1 0 -1.086639 -1.490934 -1.302076 11 1 0 -2.078617 -1.737677 0.201639 12 1 0 -1.086639 1.490934 -1.302076 13 1 0 2.078617 1.737677 0.201639 14 1 0 1.086639 1.490934 -1.302076 15 1 0 1.086639 -1.490934 -1.302076 16 1 0 2.078617 -1.737677 0.201639 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6539792 2.8185610 2.0767077 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 218.2103851293 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) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.524222202 A.U. after 10 cycles Convg = 0.7449D-08 -V/T = 2.0035 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030148717 -0.005651865 0.016343857 2 6 0.047185683 0.007844987 -0.055241954 3 6 -0.016970346 0.007301492 0.029439869 4 6 -0.019137884 0.013097097 0.025888565 5 6 0.059055901 -0.023893836 -0.035793730 6 6 -0.032316254 0.000143739 0.012792552 7 1 0.006551370 -0.014079823 0.007303476 8 1 0.004272520 0.004146276 -0.008400499 9 1 0.008071282 -0.006010930 -0.002176588 10 1 -0.006291463 0.005615305 0.004751002 11 1 -0.003817095 0.013643583 -0.009684268 12 1 -0.003795228 -0.001059178 0.008840846 13 1 0.006571829 -0.014059713 0.007323807 14 1 -0.006469364 -0.003687655 0.006183422 15 1 -0.008965599 0.002986828 0.002093578 16 1 -0.003796636 0.013663693 -0.009663937 ------------------------------------------------------------------- Cartesian Forces: Max 0.059055901 RMS 0.018971600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060780827 RMS 0.013066938 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 --- 0.03873 0.00574 0.01763 0.01849 0.01917 Eigenvalues --- 0.03860 0.00378 0.04044 0.04697 0.05213 Eigenvalues --- 0.05438 0.05565 0.06158 0.06298 0.06730 Eigenvalues --- 0.06756 0.07266 0.07779 0.08260 0.08370 Eigenvalues --- 0.08602 0.10311 0.11536 0.13240 0.15791 Eigenvalues --- 0.15954 0.16108 0.32702 0.34397 0.34436 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34568 0.34598 0.36809 0.39444 0.40218 Eigenvalues --- 0.42376 0.592651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.04088 0.00307 0.00227 -0.04088 0.00000 R6 R7 R8 R9 R10 1 0.61218 -0.00307 -0.00227 -0.04088 -0.00227 R11 R12 R13 R14 R15 1 -0.00307 0.04088 0.00000 0.00227 0.00307 R16 A1 A2 A3 A4 1 -0.61218 -0.02140 -0.02484 -0.01793 0.00000 A5 A6 A7 A8 A9 1 -0.00542 0.00542 -0.11615 0.02140 0.02484 A10 A11 A12 A13 A14 1 0.01519 -0.02406 0.01793 -0.11615 -0.02406 A15 A16 A17 A18 A19 1 0.01519 0.02484 0.02140 0.01793 0.00000 A20 A21 A22 A23 A24 1 0.00542 -0.00542 -0.02484 -0.02140 -0.01793 A25 A26 A27 A28 A29 1 0.11615 -0.01519 0.02406 0.11615 0.02406 A30 D1 D2 D3 D4 1 -0.01519 0.12568 0.12546 -0.01588 -0.01610 D5 D6 D7 D8 D9 1 0.07885 0.12568 -0.01588 0.07863 0.12546 D10 D11 D12 D13 D14 1 -0.01610 0.00000 0.00883 0.02234 -0.02234 D15 D16 D17 D18 D19 1 -0.01351 0.00000 -0.00883 0.00000 0.01351 D20 D21 D22 D23 D24 1 -0.07885 -0.07863 0.01588 0.01610 -0.12568 D25 D26 D27 D28 D29 1 -0.12546 0.01588 -0.12568 0.01610 -0.12546 D30 D31 D32 D33 D34 1 0.07885 0.07863 0.00000 0.00883 0.02234 D35 D36 D37 D38 D39 1 -0.02234 -0.01351 0.00000 -0.00883 0.00000 D40 D41 D42 1 0.01351 -0.07885 -0.07863 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04088 0.04088 0.00000 0.03873 2 R2 0.00307 0.00307 0.00000 0.00574 3 R3 0.00227 0.00227 0.00000 0.01763 4 R4 -0.04088 -0.04088 0.00000 0.01849 5 R5 0.00000 0.00000 -0.00156 0.01917 6 R6 0.61218 0.61218 0.00000 0.03860 7 R7 -0.00307 -0.00307 -0.01849 0.00378 8 R8 -0.00227 -0.00227 -0.00870 0.04044 9 R9 -0.04088 -0.04088 0.00000 0.04697 10 R10 -0.00227 -0.00227 -0.00980 0.05213 11 R11 -0.00307 -0.00307 0.00000 0.05438 12 R12 0.04088 0.04088 0.00000 0.05565 13 R13 0.00000 0.00000 0.00000 0.06158 14 R14 0.00227 0.00227 0.00000 0.06298 15 R15 0.00307 0.00307 0.00000 0.06730 16 R16 -0.61218 -0.61218 -0.00091 0.06756 17 A1 -0.02140 -0.02140 0.00000 0.07266 18 A2 -0.02484 -0.02484 0.00000 0.07779 19 A3 -0.01793 -0.01793 0.00000 0.08260 20 A4 0.00000 0.00000 0.00000 0.08370 21 A5 -0.00542 -0.00542 -0.01357 0.08602 22 A6 0.00542 0.00542 0.00000 0.10311 23 A7 -0.11615 -0.11615 -0.00542 0.11536 24 A8 0.02140 0.02140 0.00000 0.13240 25 A9 0.02484 0.02484 0.00000 0.15791 26 A10 0.01519 0.01519 0.00000 0.15954 27 A11 -0.02406 -0.02406 0.00000 0.16108 28 A12 0.01793 0.01793 0.02921 0.32702 29 A13 -0.11615 -0.11615 -0.00748 0.34397 30 A14 -0.02406 -0.02406 0.00000 0.34436 31 A15 0.01519 0.01519 0.00000 0.34437 32 A16 0.02484 0.02484 0.00000 0.34437 33 A17 0.02140 0.02140 0.00000 0.34440 34 A18 0.01793 0.01793 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00542 0.00542 -0.00038 0.34568 37 A21 -0.00542 -0.00542 0.00000 0.34598 38 A22 -0.02484 -0.02484 -0.03941 0.36809 39 A23 -0.02140 -0.02140 0.00000 0.39444 40 A24 -0.01793 -0.01793 0.00000 0.40218 41 A25 0.11615 0.11615 0.00000 0.42376 42 A26 -0.01519 -0.01519 0.02373 0.59265 43 A27 0.02406 0.02406 0.000001000.00000 44 A28 0.11615 0.11615 0.000001000.00000 45 A29 0.02406 0.02406 0.000001000.00000 46 A30 -0.01519 -0.01519 0.000001000.00000 47 D1 0.12568 0.12568 0.000001000.00000 48 D2 0.12546 0.12546 0.000001000.00000 49 D3 -0.01588 -0.01588 0.000001000.00000 50 D4 -0.01610 -0.01610 0.000001000.00000 51 D5 0.07885 0.07885 0.000001000.00000 52 D6 0.12568 0.12568 0.000001000.00000 53 D7 -0.01588 -0.01588 0.000001000.00000 54 D8 0.07863 0.07863 0.000001000.00000 55 D9 0.12546 0.12546 0.000001000.00000 56 D10 -0.01610 -0.01610 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00883 0.00883 0.000001000.00000 59 D13 0.02234 0.02234 0.000001000.00000 60 D14 -0.02234 -0.02234 0.000001000.00000 61 D15 -0.01351 -0.01351 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00883 -0.00883 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01351 0.01351 0.000001000.00000 66 D20 -0.07885 -0.07885 0.000001000.00000 67 D21 -0.07863 -0.07863 0.000001000.00000 68 D22 0.01588 0.01588 0.000001000.00000 69 D23 0.01610 0.01610 0.000001000.00000 70 D24 -0.12568 -0.12568 0.000001000.00000 71 D25 -0.12546 -0.12546 0.000001000.00000 72 D26 0.01588 0.01588 0.000001000.00000 73 D27 -0.12568 -0.12568 0.000001000.00000 74 D28 0.01610 0.01610 0.000001000.00000 75 D29 -0.12546 -0.12546 0.000001000.00000 76 D30 0.07885 0.07885 0.000001000.00000 77 D31 0.07863 0.07863 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00883 0.00883 0.000001000.00000 80 D34 0.02234 0.02234 0.000001000.00000 81 D35 -0.02234 -0.02234 0.000001000.00000 82 D36 -0.01351 -0.01351 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00883 -0.00883 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01351 0.01351 0.000001000.00000 87 D41 -0.07885 -0.07885 0.000001000.00000 88 D42 -0.07863 -0.07863 0.000001000.00000 RFO step: Lambda0=3.872611329D-02 Lambda=-2.41017535D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.04676219 RMS(Int)= 0.00074230 Iteration 2 RMS(Cart)= 0.00088105 RMS(Int)= 0.00032748 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00032748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64052 -0.01477 0.00000 -0.00975 -0.00973 2.63079 R2 2.05021 -0.00659 0.00000 -0.00608 -0.00608 2.04413 R3 2.04445 -0.00872 0.00000 -0.00222 -0.00222 2.04223 R4 2.64052 -0.01477 0.00000 -0.00970 -0.00973 2.63079 R5 2.03949 -0.00862 0.00000 -0.00031 -0.00031 2.03918 R6 5.15540 -0.01185 0.00000 -0.14887 -0.14808 5.00732 R7 2.05021 -0.00659 0.00000 -0.00608 -0.00608 2.04413 R8 2.04445 -0.00872 0.00000 -0.00221 -0.00222 2.04223 R9 2.64052 -0.01477 0.00000 -0.00970 -0.00973 2.63079 R10 2.04445 -0.00872 0.00000 -0.00221 -0.00222 2.04223 R11 2.05021 -0.00659 0.00000 -0.00608 -0.00608 2.04413 R12 2.64052 -0.01477 0.00000 -0.00975 -0.00973 2.63079 R13 2.03949 -0.00862 0.00000 -0.00031 -0.00031 2.03918 R14 2.04445 -0.00872 0.00000 -0.00222 -0.00222 2.04223 R15 2.05021 -0.00659 0.00000 -0.00608 -0.00608 2.04413 R16 5.15540 -0.01185 0.00000 -0.14808 -0.14808 5.00732 A1 2.07722 0.00339 0.00000 0.01072 0.01106 2.08828 A2 2.10037 -0.00283 0.00000 -0.00235 -0.00226 2.09811 A3 1.99142 0.00332 0.00000 0.00862 0.00774 1.99916 A4 1.94858 0.06078 0.00000 0.03771 0.03764 1.98622 A5 2.16649 -0.03055 0.00000 -0.01939 -0.01944 2.14705 A6 2.16649 -0.03055 0.00000 -0.01940 -0.01944 2.14705 A7 1.55661 0.00646 0.00000 0.02299 0.02222 1.57883 A8 2.07722 0.00339 0.00000 0.01069 0.01106 2.08828 A9 2.10037 -0.00283 0.00000 -0.00238 -0.00226 2.09811 A10 1.92237 -0.00832 0.00000 -0.03833 -0.03804 1.88433 A11 1.68834 -0.00670 0.00000 -0.02004 -0.02010 1.66823 A12 1.99142 0.00332 0.00000 0.00860 0.00774 1.99916 A13 1.55661 0.00646 0.00000 0.02299 0.02222 1.57883 A14 1.68834 -0.00670 0.00000 -0.02004 -0.02010 1.66823 A15 1.92237 -0.00832 0.00000 -0.03833 -0.03804 1.88433 A16 2.10037 -0.00283 0.00000 -0.00238 -0.00226 2.09811 A17 2.07722 0.00339 0.00000 0.01069 0.01106 2.08828 A18 1.99142 0.00332 0.00000 0.00860 0.00774 1.99916 A19 1.94858 0.06078 0.00000 0.03771 0.03764 1.98622 A20 2.16649 -0.03055 0.00000 -0.01940 -0.01944 2.14705 A21 2.16649 -0.03055 0.00000 -0.01939 -0.01944 2.14705 A22 2.10037 -0.00283 0.00000 -0.00235 -0.00226 2.09811 A23 2.07722 0.00339 0.00000 0.01072 0.01106 2.08828 A24 1.99142 0.00332 0.00000 0.00862 0.00774 1.99916 A25 1.55661 0.00646 0.00000 0.02284 0.02222 1.57883 A26 1.92237 -0.00832 0.00000 -0.03831 -0.03804 1.88433 A27 1.68834 -0.00670 0.00000 -0.02007 -0.02010 1.66823 A28 1.55661 0.00646 0.00000 0.02284 0.02222 1.57883 A29 1.68834 -0.00670 0.00000 -0.02007 -0.02010 1.66823 A30 1.92237 -0.00832 0.00000 -0.03831 -0.03804 1.88433 D1 -2.72444 -0.01325 0.00000 -0.06163 -0.06177 -2.78621 D2 0.47631 -0.00665 0.00000 -0.04174 -0.04181 0.43450 D3 -0.10705 -0.00401 0.00000 -0.02297 -0.02280 -0.12985 D4 3.09370 0.00260 0.00000 -0.00309 -0.00284 3.09086 D5 -1.59169 0.00815 0.00000 0.03286 0.03321 -1.55847 D6 2.72444 0.01325 0.00000 0.06147 0.06177 2.78621 D7 0.10705 0.00401 0.00000 0.02299 0.02280 0.12985 D8 1.49075 0.00154 0.00000 0.01298 0.01325 1.50400 D9 -0.47631 0.00665 0.00000 0.04158 0.04181 -0.43450 D10 -3.09370 -0.00260 0.00000 0.00311 0.00284 -3.09086 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10256 -0.00238 0.00000 -0.00051 -0.00074 2.10182 D13 -2.10773 -0.00470 0.00000 -0.01347 -0.01305 -2.12078 D14 2.10773 0.00470 0.00000 0.01347 0.01305 2.12078 D15 -2.07290 0.00232 0.00000 0.01297 0.01231 -2.06059 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10256 0.00238 0.00000 0.00051 0.00074 -2.10182 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.07290 -0.00232 0.00000 -0.01297 -0.01231 2.06059 D20 1.59169 -0.00815 0.00000 -0.03286 -0.03321 1.55847 D21 -1.49075 -0.00154 0.00000 -0.01298 -0.01325 -1.50400 D22 -0.10705 -0.00401 0.00000 -0.02299 -0.02280 -0.12985 D23 3.09370 0.00260 0.00000 -0.00311 -0.00284 3.09086 D24 -2.72444 -0.01325 0.00000 -0.06147 -0.06177 -2.78621 D25 0.47631 -0.00665 0.00000 -0.04158 -0.04181 0.43450 D26 0.10705 0.00401 0.00000 0.02297 0.02280 0.12985 D27 2.72444 0.01325 0.00000 0.06163 0.06177 2.78621 D28 -3.09370 -0.00260 0.00000 0.00309 0.00284 -3.09086 D29 -0.47631 0.00665 0.00000 0.04174 0.04181 -0.43450 D30 1.59169 -0.00815 0.00000 -0.03296 -0.03321 1.55847 D31 -1.49075 -0.00154 0.00000 -0.01308 -0.01325 -1.50400 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10256 0.00238 0.00000 0.00050 0.00074 -2.10182 D34 2.10773 0.00470 0.00000 0.01345 0.01305 2.12078 D35 -2.10773 -0.00470 0.00000 -0.01345 -0.01305 -2.12078 D36 2.07290 -0.00232 0.00000 -0.01295 -0.01231 2.06059 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10256 -0.00238 0.00000 -0.00050 -0.00074 2.10182 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07290 0.00232 0.00000 0.01295 0.01231 -2.06059 D41 -1.59169 0.00815 0.00000 0.03296 0.03321 -1.55847 D42 1.49075 0.00154 0.00000 0.01308 0.01325 1.50400 Item Value Threshold Converged? Maximum Force 0.060781 0.000450 NO RMS Force 0.013067 0.000300 NO Maximum Displacement 0.143105 0.001800 NO RMS Displacement 0.046901 0.001200 NO Predicted change in Energy=-1.916535D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065630 -0.734007 0.154300 2 6 0 0.167358 0.028710 1.314476 3 6 0 1.422814 0.600005 1.503004 4 6 0 2.227856 -1.552531 2.821988 5 6 0 0.979193 -2.141992 2.644591 6 6 0 0.870671 -2.886543 1.473284 7 1 0 -0.909481 -0.944348 -0.264031 8 1 0 -0.628718 0.106296 2.038816 9 1 0 0.149291 -1.973958 3.313509 10 1 0 1.742319 -3.065725 0.860065 11 1 0 0.098279 -3.638916 1.387088 12 1 0 0.873394 -0.742376 -0.563586 13 1 0 1.529456 1.452946 2.159664 14 1 0 2.172253 0.534306 0.727156 15 1 0 3.041178 -1.789043 2.150807 16 1 0 2.537216 -1.241622 3.810783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392154 0.000000 3 C 2.332496 1.392154 0.000000 4 C 3.530122 3.003093 2.649759 0.000000 5 C 3.003093 2.672121 3.003093 1.392154 0.000000 6 C 2.649759 3.003093 3.530122 2.332496 1.392154 7 H 1.081704 2.144319 3.308631 4.442553 3.668995 8 H 2.177069 1.079086 2.177069 3.394861 2.829689 9 H 3.394861 2.829689 3.394861 2.177069 1.079086 10 H 2.957414 3.501788 3.735375 2.524806 2.149460 11 H 3.155840 3.668995 4.442553 3.308631 2.144319 12 H 1.080701 2.149460 2.524806 3.735375 3.501788 13 H 3.308631 2.144319 1.081704 3.155840 3.668995 14 H 2.524806 2.149460 1.080701 2.957414 3.501788 15 H 3.735375 3.501788 2.957414 1.080701 2.149460 16 H 4.442553 3.668995 3.155840 1.081704 2.144319 6 7 8 9 10 6 C 0.000000 7 H 3.155840 0.000000 8 H 3.394861 2.546721 0.000000 9 H 2.177069 3.870386 2.560781 0.000000 10 H 1.080701 3.577132 4.131948 3.122352 0.000000 11 H 1.081704 3.316997 3.870386 2.546721 1.819112 12 H 2.957414 1.819112 3.122352 4.131948 2.860029 13 H 4.442553 4.191626 2.546721 3.870386 4.706661 14 H 3.735375 3.558926 3.122352 4.131948 3.628048 15 H 2.524806 4.706661 4.131948 3.122352 2.232256 16 H 3.308631 5.345297 3.870386 2.546721 3.558926 11 12 13 14 15 11 H 0.000000 12 H 3.577132 0.000000 13 H 5.345297 3.558926 0.000000 14 H 4.706661 2.232256 1.819112 0.000000 15 H 3.558926 3.628048 3.577132 2.860029 0.000000 16 H 4.191626 4.706661 3.316997 3.577132 1.819112 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 -1.166248 1.324879 -0.223147 2 6 0 0.000000 1.336060 0.537006 3 6 0 1.166248 1.324879 -0.223147 4 6 0 1.166248 -1.324879 -0.223147 5 6 0 0.000000 -1.336060 0.537006 6 6 0 -1.166248 -1.324879 -0.223147 7 1 0 -2.095813 1.658498 0.218092 8 1 0 0.000000 1.280390 1.614654 9 1 0 0.000000 -1.280390 1.614654 10 1 0 -1.116128 -1.430014 -1.297554 11 1 0 -2.095813 -1.658498 0.218092 12 1 0 -1.116128 1.430014 -1.297554 13 1 0 2.095813 1.658498 0.218092 14 1 0 1.116128 1.430014 -1.297554 15 1 0 1.116128 -1.430014 -1.297554 16 1 0 2.095813 -1.658498 0.218092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6133693 2.9508807 2.1256879 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 219.7891741758 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) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.543102402 A.U. after 10 cycles Convg = 0.5510D-08 -V/T = 2.0033 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022632654 -0.006813882 0.015953070 2 6 0.037908790 0.009615266 -0.047657716 3 6 -0.013507219 0.002155742 0.025021477 4 6 -0.017517679 0.012878989 0.018450719 5 6 0.050071475 -0.022905561 -0.027730312 6 6 -0.026643115 0.003909365 0.009382313 7 1 0.005204955 -0.011609130 0.006592827 8 1 0.003825105 0.003531907 -0.007342594 9 1 0.007083225 -0.005179719 -0.002004473 10 1 -0.004992343 0.004391780 0.004456467 11 1 -0.003480439 0.011614045 -0.007637364 12 1 -0.003250798 -0.000264798 0.007309823 13 1 0.004970895 -0.011839194 0.006360231 14 1 -0.005792077 -0.002762686 0.004784426 15 1 -0.007533622 0.001893892 0.001931069 16 1 -0.003714498 0.011383982 -0.007869961 ------------------------------------------------------------------- Cartesian Forces: Max 0.050071475 RMS 0.015873117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048179096 RMS 0.010718961 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 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- 0.03861 0.01037 0.01758 0.01855 0.01917 Eigenvalues --- 0.03777 0.03783 0.00579 0.04787 0.05421 Eigenvalues --- 0.05482 0.05538 0.06281 0.06319 0.06881 Eigenvalues --- 0.06892 0.07272 0.07802 0.08196 0.08407 Eigenvalues --- 0.08539 0.10058 0.11508 0.13355 0.15858 Eigenvalues --- 0.15925 0.16445 0.32787 0.34407 0.34436 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34568 0.34598 0.36645 0.39297 0.40247 Eigenvalues --- 0.42389 0.593681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.04047 0.00307 0.00227 -0.04047 0.00000 R6 R7 R8 R9 R10 1 0.61382 -0.00307 -0.00227 -0.04047 -0.00227 R11 R12 R13 R14 R15 1 -0.00307 0.04047 0.00000 0.00227 0.00307 R16 A1 A2 A3 A4 1 -0.61382 -0.01883 -0.02376 -0.01678 0.00000 A5 A6 A7 A8 A9 1 -0.00475 0.00475 -0.11654 0.01883 0.02376 A10 A11 A12 A13 A14 1 0.01467 -0.02250 0.01678 -0.11654 -0.02250 A15 A16 A17 A18 A19 1 0.01467 0.02376 0.01883 0.01678 0.00000 A20 A21 A22 A23 A24 1 0.00475 -0.00475 -0.02376 -0.01883 -0.01678 A25 A26 A27 A28 A29 1 0.11654 -0.01467 0.02250 0.11654 0.02250 A30 D1 D2 D3 D4 1 -0.01467 0.12592 0.12567 -0.01675 -0.01699 D5 D6 D7 D8 D9 1 0.07596 0.12592 -0.01675 0.07572 0.12567 D10 D11 D12 D13 D14 1 -0.01699 0.00000 0.00866 0.02166 -0.02166 D15 D16 D17 D18 D19 1 -0.01300 0.00000 -0.00866 0.00000 0.01300 D20 D21 D22 D23 D24 1 -0.07596 -0.07572 0.01675 0.01699 -0.12592 D25 D26 D27 D28 D29 1 -0.12567 0.01675 -0.12592 0.01699 -0.12567 D30 D31 D32 D33 D34 1 0.07596 0.07572 0.00000 0.00866 0.02166 D35 D36 D37 D38 D39 1 -0.02166 -0.01300 0.00000 -0.00866 0.00000 D40 D41 D42 1 0.01300 -0.07596 -0.07572 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04047 0.04047 0.00000 0.03861 2 R2 0.00307 0.00307 -0.01840 0.01037 3 R3 0.00227 0.00227 0.00000 0.01758 4 R4 -0.04047 -0.04047 0.00000 0.01855 5 R5 0.00000 0.00000 -0.00134 0.01917 6 R6 0.61382 0.61382 0.00000 0.03777 7 R7 -0.00307 -0.00307 0.00604 0.03783 8 R8 -0.00227 -0.00227 0.00000 0.00579 9 R9 -0.04047 -0.04047 0.00000 0.04787 10 R10 -0.00227 -0.00227 -0.00893 0.05421 11 R11 -0.00307 -0.00307 0.00000 0.05482 12 R12 0.04047 0.04047 0.00000 0.05538 13 R13 0.00000 0.00000 0.00000 0.06281 14 R14 0.00227 0.00227 0.00000 0.06319 15 R15 0.00307 0.00307 -0.00192 0.06881 16 R16 -0.61382 -0.61382 0.00000 0.06892 17 A1 -0.01883 -0.01883 0.00000 0.07272 18 A2 -0.02376 -0.02376 0.00000 0.07802 19 A3 -0.01678 -0.01678 0.00000 0.08196 20 A4 0.00000 0.00000 0.00000 0.08407 21 A5 -0.00475 -0.00475 -0.01145 0.08539 22 A6 0.00475 0.00475 0.00000 0.10058 23 A7 -0.11654 -0.11654 -0.00310 0.11508 24 A8 0.01883 0.01883 0.00000 0.13355 25 A9 0.02376 0.02376 0.00000 0.15858 26 A10 0.01467 0.01467 0.00000 0.15925 27 A11 -0.02250 -0.02250 0.00000 0.16445 28 A12 0.01678 0.01678 0.02334 0.32787 29 A13 -0.11654 -0.11654 -0.00637 0.34407 30 A14 -0.02250 -0.02250 0.00000 0.34436 31 A15 0.01467 0.01467 0.00000 0.34437 32 A16 0.02376 0.02376 0.00000 0.34437 33 A17 0.01883 0.01883 0.00000 0.34440 34 A18 0.01678 0.01678 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00475 0.00475 -0.00028 0.34568 37 A21 -0.00475 -0.00475 0.00000 0.34598 38 A22 -0.02376 -0.02376 -0.03177 0.36645 39 A23 -0.01883 -0.01883 0.00000 0.39297 40 A24 -0.01678 -0.01678 0.00000 0.40247 41 A25 0.11654 0.11654 0.00000 0.42389 42 A26 -0.01467 -0.01467 0.01822 0.59368 43 A27 0.02250 0.02250 0.000001000.00000 44 A28 0.11654 0.11654 0.000001000.00000 45 A29 0.02250 0.02250 0.000001000.00000 46 A30 -0.01467 -0.01467 0.000001000.00000 47 D1 0.12592 0.12592 0.000001000.00000 48 D2 0.12567 0.12567 0.000001000.00000 49 D3 -0.01675 -0.01675 0.000001000.00000 50 D4 -0.01699 -0.01699 0.000001000.00000 51 D5 0.07596 0.07596 0.000001000.00000 52 D6 0.12592 0.12592 0.000001000.00000 53 D7 -0.01675 -0.01675 0.000001000.00000 54 D8 0.07572 0.07572 0.000001000.00000 55 D9 0.12567 0.12567 0.000001000.00000 56 D10 -0.01699 -0.01699 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00866 0.00866 0.000001000.00000 59 D13 0.02166 0.02166 0.000001000.00000 60 D14 -0.02166 -0.02166 0.000001000.00000 61 D15 -0.01300 -0.01300 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00866 -0.00866 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01300 0.01300 0.000001000.00000 66 D20 -0.07596 -0.07596 0.000001000.00000 67 D21 -0.07572 -0.07572 0.000001000.00000 68 D22 0.01675 0.01675 0.000001000.00000 69 D23 0.01699 0.01699 0.000001000.00000 70 D24 -0.12592 -0.12592 0.000001000.00000 71 D25 -0.12567 -0.12567 0.000001000.00000 72 D26 0.01675 0.01675 0.000001000.00000 73 D27 -0.12592 -0.12592 0.000001000.00000 74 D28 0.01699 0.01699 0.000001000.00000 75 D29 -0.12567 -0.12567 0.000001000.00000 76 D30 0.07596 0.07596 0.000001000.00000 77 D31 0.07572 0.07572 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00866 0.00866 0.000001000.00000 80 D34 0.02166 0.02166 0.000001000.00000 81 D35 -0.02166 -0.02166 0.000001000.00000 82 D36 -0.01300 -0.01300 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00866 -0.00866 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01300 0.01300 0.000001000.00000 87 D41 -0.07596 -0.07596 0.000001000.00000 88 D42 -0.07572 -0.07572 0.000001000.00000 RFO step: Lambda0=3.861422584D-02 Lambda=-1.93627461D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.04287388 RMS(Int)= 0.00086144 Iteration 2 RMS(Cart)= 0.00115962 RMS(Int)= 0.00036367 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00036367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63079 -0.01322 0.00000 -0.01140 -0.01138 2.61941 R2 2.04413 -0.00498 0.00000 -0.00444 -0.00444 2.03969 R3 2.04223 -0.00728 0.00000 -0.00300 -0.00300 2.03923 R4 2.63079 -0.01322 0.00000 -0.01133 -0.01138 2.61941 R5 2.03918 -0.00750 0.00000 -0.00203 -0.00203 2.03715 R6 5.00732 -0.01107 0.00000 -0.13008 -0.12908 4.87824 R7 2.04413 -0.00498 0.00000 -0.00443 -0.00444 2.03969 R8 2.04223 -0.00728 0.00000 -0.00300 -0.00300 2.03923 R9 2.63079 -0.01322 0.00000 -0.01133 -0.01138 2.61941 R10 2.04223 -0.00728 0.00000 -0.00300 -0.00300 2.03923 R11 2.04413 -0.00498 0.00000 -0.00443 -0.00444 2.03969 R12 2.63079 -0.01322 0.00000 -0.01140 -0.01138 2.61941 R13 2.03918 -0.00750 0.00000 -0.00203 -0.00203 2.03715 R14 2.04223 -0.00728 0.00000 -0.00300 -0.00300 2.03923 R15 2.04413 -0.00498 0.00000 -0.00444 -0.00444 2.03969 R16 5.00732 -0.01107 0.00000 -0.12908 -0.12908 4.87824 A1 2.08828 0.00271 0.00000 0.00540 0.00588 2.09416 A2 2.09811 -0.00232 0.00000 -0.00346 -0.00323 2.09488 A3 1.99916 0.00261 0.00000 0.00773 0.00698 2.00615 A4 1.98622 0.04818 0.00000 0.03244 0.03217 2.01839 A5 2.14705 -0.02431 0.00000 -0.01753 -0.01769 2.12936 A6 2.14705 -0.02431 0.00000 -0.01754 -0.01769 2.12936 A7 1.57883 0.00534 0.00000 0.03270 0.03165 1.61048 A8 2.08828 0.00271 0.00000 0.00537 0.00588 2.09416 A9 2.09811 -0.00232 0.00000 -0.00350 -0.00323 2.09488 A10 1.88433 -0.00624 0.00000 -0.03267 -0.03229 1.85203 A11 1.66823 -0.00623 0.00000 -0.02263 -0.02262 1.64561 A12 1.99916 0.00261 0.00000 0.00770 0.00698 2.00615 A13 1.57883 0.00534 0.00000 0.03270 0.03165 1.61048 A14 1.66823 -0.00623 0.00000 -0.02263 -0.02262 1.64561 A15 1.88433 -0.00624 0.00000 -0.03267 -0.03229 1.85203 A16 2.09811 -0.00232 0.00000 -0.00350 -0.00323 2.09488 A17 2.08828 0.00271 0.00000 0.00537 0.00588 2.09416 A18 1.99916 0.00261 0.00000 0.00770 0.00698 2.00615 A19 1.98622 0.04818 0.00000 0.03244 0.03217 2.01839 A20 2.14705 -0.02431 0.00000 -0.01754 -0.01769 2.12936 A21 2.14705 -0.02431 0.00000 -0.01753 -0.01769 2.12936 A22 2.09811 -0.00232 0.00000 -0.00346 -0.00323 2.09488 A23 2.08828 0.00271 0.00000 0.00540 0.00588 2.09416 A24 1.99916 0.00261 0.00000 0.00773 0.00698 2.00615 A25 1.57883 0.00534 0.00000 0.03251 0.03165 1.61048 A26 1.88433 -0.00624 0.00000 -0.03265 -0.03229 1.85203 A27 1.66823 -0.00623 0.00000 -0.02267 -0.02262 1.64561 A28 1.57883 0.00534 0.00000 0.03251 0.03165 1.61048 A29 1.66823 -0.00623 0.00000 -0.02267 -0.02262 1.64561 A30 1.88433 -0.00624 0.00000 -0.03265 -0.03229 1.85203 D1 -2.78621 -0.01227 0.00000 -0.06766 -0.06778 -2.85399 D2 0.43450 -0.00542 0.00000 -0.03074 -0.03078 0.40372 D3 -0.12985 -0.00457 0.00000 -0.04306 -0.04287 -0.17272 D4 3.09086 0.00227 0.00000 -0.00614 -0.00587 3.08499 D5 -1.55847 0.00884 0.00000 0.05040 0.05082 -1.50765 D6 2.78621 0.01227 0.00000 0.06745 0.06778 2.85399 D7 0.12985 0.00457 0.00000 0.04309 0.04287 0.17272 D8 1.50400 0.00200 0.00000 0.01348 0.01383 1.51783 D9 -0.43450 0.00542 0.00000 0.03053 0.03078 -0.40372 D10 -3.09086 -0.00227 0.00000 0.00616 0.00587 -3.08499 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10182 -0.00212 0.00000 -0.00117 -0.00141 2.10041 D13 -2.12078 -0.00366 0.00000 -0.01155 -0.01112 -2.13189 D14 2.12078 0.00366 0.00000 0.01155 0.01112 2.13189 D15 -2.06059 0.00154 0.00000 0.01038 0.00971 -2.05089 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10182 0.00212 0.00000 0.00117 0.00141 -2.10041 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06059 -0.00154 0.00000 -0.01038 -0.00971 2.05089 D20 1.55847 -0.00884 0.00000 -0.05040 -0.05082 1.50765 D21 -1.50400 -0.00200 0.00000 -0.01348 -0.01383 -1.51783 D22 -0.12985 -0.00457 0.00000 -0.04309 -0.04287 -0.17272 D23 3.09086 0.00227 0.00000 -0.00616 -0.00587 3.08499 D24 -2.78621 -0.01227 0.00000 -0.06745 -0.06778 -2.85399 D25 0.43450 -0.00542 0.00000 -0.03053 -0.03078 0.40372 D26 0.12985 0.00457 0.00000 0.04306 0.04287 0.17272 D27 2.78621 0.01227 0.00000 0.06766 0.06778 2.85399 D28 -3.09086 -0.00227 0.00000 0.00614 0.00587 -3.08499 D29 -0.43450 0.00542 0.00000 0.03074 0.03078 -0.40372 D30 1.55847 -0.00884 0.00000 -0.05052 -0.05082 1.50765 D31 -1.50400 -0.00200 0.00000 -0.01360 -0.01383 -1.51783 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10182 0.00212 0.00000 0.00115 0.00141 -2.10041 D34 2.12078 0.00366 0.00000 0.01151 0.01112 2.13189 D35 -2.12078 -0.00366 0.00000 -0.01151 -0.01112 -2.13189 D36 2.06059 -0.00154 0.00000 -0.01036 -0.00971 2.05089 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10182 -0.00212 0.00000 -0.00115 -0.00141 2.10041 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06059 0.00154 0.00000 0.01036 0.00971 -2.05089 D41 -1.55847 0.00884 0.00000 0.05052 0.05082 -1.50765 D42 1.50400 0.00200 0.00000 0.01360 0.01383 1.51783 Item Value Threshold Converged? Maximum Force 0.048179 0.000450 NO RMS Force 0.010719 0.000300 NO Maximum Displacement 0.119886 0.001800 NO RMS Displacement 0.043095 0.001200 NO Predicted change in Energy=-1.645871D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068929 -0.765286 0.169851 2 6 0 0.179537 0.034272 1.296719 3 6 0 1.434234 0.576707 1.526624 4 6 0 2.218523 -1.520340 2.811607 5 6 0 0.997240 -2.152120 2.636448 6 6 0 0.853218 -2.862334 1.454834 7 1 0 -0.905360 -1.004782 -0.228159 8 1 0 -0.625690 0.136214 2.006177 9 1 0 0.176400 -2.008428 3.320324 10 1 0 1.708399 -3.031519 0.818812 11 1 0 0.060958 -3.588542 1.355061 12 1 0 0.875098 -0.803422 -0.546473 13 1 0 1.546872 1.405579 2.208747 14 1 0 2.201917 0.500742 0.772055 15 1 0 3.035218 -1.727354 2.137339 16 1 0 2.513190 -1.178181 3.791967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386131 0.000000 3 C 2.346452 1.386131 0.000000 4 C 3.488515 2.978115 2.581453 0.000000 5 C 2.978115 2.691435 2.978115 1.386131 0.000000 6 C 2.581453 2.978115 3.488515 2.346452 1.386131 7 H 1.079355 2.140534 3.324766 4.389148 3.625223 8 H 2.160392 1.078014 2.160392 3.388574 2.875346 9 H 3.388574 2.875346 3.388574 2.160392 1.078014 10 H 2.871380 3.459030 3.687202 2.552473 2.140769 11 H 3.061953 3.625223 4.389148 3.324766 2.140534 12 H 1.079112 2.140769 2.552473 3.687202 3.459030 13 H 3.324766 2.140534 1.079355 3.061953 3.625223 14 H 2.552473 2.140769 1.079112 2.871380 3.459030 15 H 3.687202 3.459030 2.871380 1.079112 2.140769 16 H 4.389148 3.625223 3.061953 1.079355 2.140534 6 7 8 9 10 6 C 0.000000 7 H 3.061953 0.000000 8 H 3.388574 2.524351 0.000000 9 H 2.160392 3.843077 2.640041 0.000000 10 H 1.079112 3.469228 4.110029 3.106654 0.000000 11 H 1.079355 3.180593 3.843077 2.524351 1.819862 12 H 2.871380 1.819862 3.106654 4.110029 2.742773 13 H 4.389148 4.214474 2.524351 3.843077 4.652510 14 H 3.687202 3.594746 3.106654 4.110029 3.566878 15 H 2.552473 4.652510 4.110029 3.106654 2.280309 16 H 3.324766 5.279958 3.843077 2.524351 3.594746 11 12 13 14 15 11 H 0.000000 12 H 3.469228 0.000000 13 H 5.279958 3.594746 0.000000 14 H 4.652510 2.280309 1.819862 0.000000 15 H 3.594746 3.566878 3.469228 2.742773 0.000000 16 H 4.214474 4.652510 3.180593 3.469228 1.819862 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 -1.173226 1.290726 -0.216533 2 6 0 0.000000 1.345718 0.519589 3 6 0 1.173226 1.290726 -0.216533 4 6 0 1.173226 -1.290726 -0.216533 5 6 0 0.000000 -1.345718 0.519589 6 6 0 -1.173226 -1.290726 -0.216533 7 1 0 -2.107237 1.590296 0.233900 8 1 0 0.000000 1.320020 1.597296 9 1 0 0.000000 -1.320020 1.597296 10 1 0 -1.140155 -1.371387 -1.292118 11 1 0 -2.107237 -1.590296 0.233900 12 1 0 -1.140155 1.371387 -1.292118 13 1 0 2.107237 1.590296 0.233900 14 1 0 1.140155 1.371387 -1.292118 15 1 0 1.140155 -1.371387 -1.292118 16 1 0 2.107237 -1.590296 0.233900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5934352 3.0531040 2.1603833 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 221.0989984775 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) (A1) (B1) (B2) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.559423018 A.U. after 10 cycles Convg = 0.5043D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017455070 -0.008369967 0.013414937 2 6 0.029926938 0.007653410 -0.037685183 3 6 -0.009091936 -0.000149628 0.021725806 4 6 -0.014058633 0.013130425 0.013588345 5 6 0.039578411 -0.018152885 -0.021872164 6 6 -0.022421767 0.004910087 0.005277476 7 1 0.004196107 -0.009459113 0.005612851 8 1 0.002790979 0.003185303 -0.005959136 9 1 0.005650473 -0.004460469 -0.001274127 10 1 -0.003814055 0.003171065 0.003589740 11 1 -0.002945360 0.009635882 -0.006087763 12 1 -0.002630439 0.000006287 0.005528983 13 1 0.003873610 -0.009776103 0.005292370 14 1 -0.004573891 -0.001903982 0.003597676 15 1 -0.005757508 0.001260795 0.001658433 16 1 -0.003267857 0.009318891 -0.006408245 ------------------------------------------------------------------- Cartesian Forces: Max 0.039578411 RMS 0.012730147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037508665 RMS 0.008490700 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 3 4 5 Eigenvalues --- 0.03392 0.00801 0.01730 0.01867 0.01920 Eigenvalues --- 0.00577 0.03742 0.03905 0.04925 0.05539 Eigenvalues --- 0.05553 0.05621 0.06388 0.06411 0.06971 Eigenvalues --- 0.06992 0.07317 0.07792 0.08101 0.08515 Eigenvalues --- 0.08550 0.09748 0.11473 0.13597 0.15796 Eigenvalues --- 0.15854 0.16881 0.32930 0.34414 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34568 0.34598 0.36910 0.39190 0.40291 Eigenvalues --- 0.42628 0.592581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00058 0.00000 0.00000 -0.00058 0.00000 R6 R7 R8 R9 R10 1 0.54951 0.00000 0.00000 -0.00058 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00058 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.54951 0.00163 -0.02762 -0.03203 0.00000 A5 A6 A7 A8 A9 1 0.00256 -0.00256 -0.10497 -0.00163 0.02762 A10 A11 A12 A13 A14 1 -0.04477 0.02308 0.03203 -0.10497 0.02308 A15 A16 A17 A18 A19 1 -0.04477 0.02762 -0.00163 0.03203 0.00000 A20 A21 A22 A23 A24 1 -0.00256 0.00256 -0.02762 0.00163 -0.03203 A25 A26 A27 A28 A29 1 0.10497 0.04477 -0.02308 0.10497 -0.02308 A30 D1 D2 D3 D4 1 0.04477 0.18527 0.18545 0.03405 0.03423 D5 D6 D7 D8 D9 1 0.06591 0.18527 0.03405 0.06610 0.18545 D10 D11 D12 D13 D14 1 0.03423 0.00000 0.01832 0.05040 -0.05040 D15 D16 D17 D18 D19 1 -0.03208 0.00000 -0.01832 0.00000 0.03208 D20 D21 D22 D23 D24 1 -0.06591 -0.06610 -0.03405 -0.03423 -0.18527 D25 D26 D27 D28 D29 1 -0.18545 -0.03405 -0.18527 -0.03423 -0.18545 D30 D31 D32 D33 D34 1 0.06591 0.06610 0.00000 0.01832 0.05040 D35 D36 D37 D38 D39 1 -0.05040 -0.03208 0.00000 -0.01832 0.00000 D40 D41 D42 1 0.03208 -0.06591 -0.06610 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.9524 Tangent TS vect // Eig F Eigenval 1 R1 0.03981 0.00058 0.00000 0.03392 2 R2 0.00307 0.00000 -0.03082 0.00801 3 R3 0.00228 0.00000 0.00000 0.01730 4 R4 -0.03981 -0.00058 0.00000 0.01867 5 R5 0.00000 0.00000 -0.00147 0.01920 6 R6 0.61521 0.54951 0.00000 0.00577 7 R7 -0.00307 0.00000 0.00000 0.03742 8 R8 -0.00228 0.00000 -0.01107 0.03905 9 R9 -0.03981 -0.00058 0.00000 0.04925 10 R10 -0.00228 0.00000 -0.01592 0.05539 11 R11 -0.00307 0.00000 0.00000 0.05553 12 R12 0.03981 0.00058 0.00000 0.05621 13 R13 0.00000 0.00000 0.00000 0.06388 14 R14 0.00228 0.00000 0.00000 0.06411 15 R15 0.00307 0.00000 -0.00583 0.06971 16 R16 -0.61521 -0.54951 0.00000 0.06992 17 A1 -0.01711 0.00163 0.00000 0.07317 18 A2 -0.02330 -0.02762 0.00000 0.07792 19 A3 -0.01608 -0.03203 0.00000 0.08101 20 A4 0.00000 0.00000 -0.01851 0.08515 21 A5 -0.00354 0.00256 0.00000 0.08550 22 A6 0.00354 -0.00256 0.00000 0.09748 23 A7 -0.11692 -0.10497 -0.00400 0.11473 24 A8 0.01711 -0.00163 0.00000 0.13597 25 A9 0.02330 0.02762 0.00000 0.15796 26 A10 0.01407 -0.04477 0.00000 0.15854 27 A11 -0.02131 0.02308 0.00000 0.16881 28 A12 0.01608 0.03203 0.03324 0.32930 29 A13 -0.11692 -0.10497 -0.00960 0.34414 30 A14 -0.02131 0.02308 0.00000 0.34437 31 A15 0.01407 -0.04477 0.00000 0.34437 32 A16 0.02330 0.02762 0.00000 0.34437 33 A17 0.01711 -0.00163 0.00000 0.34440 34 A18 0.01608 0.03203 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00354 -0.00256 -0.00040 0.34568 37 A21 -0.00354 0.00256 0.00000 0.34598 38 A22 -0.02330 -0.02762 -0.05052 0.36910 39 A23 -0.01711 0.00163 0.00000 0.39190 40 A24 -0.01608 -0.03203 0.00000 0.40291 41 A25 0.11692 0.10497 0.00000 0.42628 42 A26 -0.01407 0.04477 0.02957 0.59258 43 A27 0.02131 -0.02308 0.000001000.00000 44 A28 0.11692 0.10497 0.000001000.00000 45 A29 0.02131 -0.02308 0.000001000.00000 46 A30 -0.01407 0.04477 0.000001000.00000 47 D1 0.12599 0.18527 0.000001000.00000 48 D2 0.12573 0.18545 0.000001000.00000 49 D3 -0.01738 0.03405 0.000001000.00000 50 D4 -0.01763 0.03423 0.000001000.00000 51 D5 0.07342 0.06591 0.000001000.00000 52 D6 0.12599 0.18527 0.000001000.00000 53 D7 -0.01738 0.03405 0.000001000.00000 54 D8 0.07316 0.06610 0.000001000.00000 55 D9 0.12573 0.18545 0.000001000.00000 56 D10 -0.01763 0.03423 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00868 0.01832 0.000001000.00000 59 D13 0.02136 0.05040 0.000001000.00000 60 D14 -0.02136 -0.05040 0.000001000.00000 61 D15 -0.01269 -0.03208 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00868 -0.01832 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01269 0.03208 0.000001000.00000 66 D20 -0.07342 -0.06591 0.000001000.00000 67 D21 -0.07316 -0.06610 0.000001000.00000 68 D22 0.01738 -0.03405 0.000001000.00000 69 D23 0.01763 -0.03423 0.000001000.00000 70 D24 -0.12599 -0.18527 0.000001000.00000 71 D25 -0.12573 -0.18545 0.000001000.00000 72 D26 0.01738 -0.03405 0.000001000.00000 73 D27 -0.12599 -0.18527 0.000001000.00000 74 D28 0.01763 -0.03423 0.000001000.00000 75 D29 -0.12573 -0.18545 0.000001000.00000 76 D30 0.07342 0.06591 0.000001000.00000 77 D31 0.07316 0.06610 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00868 0.01832 0.000001000.00000 80 D34 0.02136 0.05040 0.000001000.00000 81 D35 -0.02136 -0.05040 0.000001000.00000 82 D36 -0.01269 -0.03208 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00868 -0.01832 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01269 0.03208 0.000001000.00000 87 D41 -0.07342 -0.06591 0.000001000.00000 88 D42 -0.07316 -0.06610 0.000001000.00000 RFO step: Lambda0=3.392482544D-02 Lambda=-3.87086101D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.04443846 RMS(Int)= 0.00095651 Iteration 2 RMS(Cart)= 0.00123789 RMS(Int)= 0.00040288 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00040288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61941 -0.00887 0.00000 -0.01047 -0.01047 2.60894 R2 2.03969 -0.00376 0.00000 -0.00497 -0.00497 2.03472 R3 2.03923 -0.00564 0.00000 -0.00390 -0.00390 2.03533 R4 2.61941 -0.00887 0.00000 -0.01047 -0.01047 2.60894 R5 2.03715 -0.00571 0.00000 -0.00280 -0.00280 2.03435 R6 4.87824 -0.01158 0.00000 -0.13500 -0.13502 4.74322 R7 2.03969 -0.00376 0.00000 -0.00497 -0.00497 2.03472 R8 2.03923 -0.00564 0.00000 -0.00390 -0.00390 2.03533 R9 2.61941 -0.00887 0.00000 -0.01047 -0.01047 2.60894 R10 2.03923 -0.00564 0.00000 -0.00390 -0.00390 2.03533 R11 2.03969 -0.00376 0.00000 -0.00497 -0.00497 2.03472 R12 2.61941 -0.00887 0.00000 -0.01047 -0.01047 2.60894 R13 2.03715 -0.00571 0.00000 -0.00280 -0.00280 2.03435 R14 2.03923 -0.00564 0.00000 -0.00390 -0.00390 2.03533 R15 2.03969 -0.00376 0.00000 -0.00497 -0.00497 2.03472 R16 4.87824 -0.01158 0.00000 -0.13502 -0.13502 4.74322 A1 2.09416 0.00240 0.00000 0.00704 0.00746 2.10162 A2 2.09488 -0.00166 0.00000 -0.00484 -0.00459 2.09029 A3 2.00615 0.00175 0.00000 0.00792 0.00717 2.01332 A4 2.01839 0.03751 0.00000 0.03967 0.03933 2.05772 A5 2.12936 -0.01902 0.00000 -0.02157 -0.02165 2.10771 A6 2.12936 -0.01902 0.00000 -0.02157 -0.02165 2.10771 A7 1.61048 0.00351 0.00000 0.03001 0.02892 1.63940 A8 2.09416 0.00240 0.00000 0.00704 0.00746 2.10162 A9 2.09488 -0.00166 0.00000 -0.00484 -0.00459 2.09029 A10 1.85203 -0.00448 0.00000 -0.02880 -0.02831 1.82372 A11 1.64561 -0.00518 0.00000 -0.02646 -0.02633 1.61928 A12 2.00615 0.00175 0.00000 0.00792 0.00717 2.01332 A13 1.61048 0.00351 0.00000 0.03001 0.02892 1.63940 A14 1.64561 -0.00518 0.00000 -0.02646 -0.02633 1.61928 A15 1.85203 -0.00448 0.00000 -0.02880 -0.02831 1.82372 A16 2.09488 -0.00166 0.00000 -0.00484 -0.00459 2.09029 A17 2.09416 0.00240 0.00000 0.00704 0.00746 2.10162 A18 2.00615 0.00175 0.00000 0.00792 0.00717 2.01332 A19 2.01839 0.03751 0.00000 0.03967 0.03933 2.05772 A20 2.12936 -0.01902 0.00000 -0.02157 -0.02165 2.10771 A21 2.12936 -0.01902 0.00000 -0.02157 -0.02165 2.10771 A22 2.09488 -0.00166 0.00000 -0.00484 -0.00459 2.09029 A23 2.09416 0.00240 0.00000 0.00704 0.00746 2.10162 A24 2.00615 0.00175 0.00000 0.00792 0.00717 2.01332 A25 1.61048 0.00351 0.00000 0.03001 0.02892 1.63940 A26 1.85203 -0.00448 0.00000 -0.02879 -0.02831 1.82372 A27 1.64561 -0.00518 0.00000 -0.02646 -0.02633 1.61928 A28 1.61048 0.00351 0.00000 0.03001 0.02892 1.63940 A29 1.64561 -0.00518 0.00000 -0.02646 -0.02633 1.61928 A30 1.85203 -0.00448 0.00000 -0.02879 -0.02831 1.82372 D1 -2.85399 -0.01071 0.00000 -0.06402 -0.06442 -2.91841 D2 0.40372 -0.00468 0.00000 -0.02972 -0.02978 0.37393 D3 -0.17272 -0.00411 0.00000 -0.03704 -0.03706 -0.20978 D4 3.08499 0.00193 0.00000 -0.00274 -0.00243 3.08256 D5 -1.50765 0.00824 0.00000 0.05065 0.05123 -1.45642 D6 2.85399 0.01071 0.00000 0.06403 0.06442 2.91841 D7 0.17272 0.00411 0.00000 0.03704 0.03706 0.20978 D8 1.51783 0.00220 0.00000 0.01635 0.01659 1.53442 D9 -0.40372 0.00468 0.00000 0.02972 0.02978 -0.37393 D10 -3.08499 -0.00193 0.00000 0.00274 0.00243 -3.08256 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10041 -0.00175 0.00000 -0.00395 -0.00424 2.09617 D13 -2.13189 -0.00282 0.00000 -0.01191 -0.01156 -2.14345 D14 2.13189 0.00282 0.00000 0.01191 0.01156 2.14345 D15 -2.05089 0.00107 0.00000 0.00796 0.00732 -2.04356 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10041 0.00175 0.00000 0.00395 0.00424 -2.09617 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05089 -0.00107 0.00000 -0.00796 -0.00732 2.04356 D20 1.50765 -0.00824 0.00000 -0.05065 -0.05123 1.45642 D21 -1.51783 -0.00220 0.00000 -0.01635 -0.01659 -1.53442 D22 -0.17272 -0.00411 0.00000 -0.03704 -0.03706 -0.20978 D23 3.08499 0.00193 0.00000 -0.00274 -0.00243 3.08256 D24 -2.85399 -0.01071 0.00000 -0.06403 -0.06442 -2.91841 D25 0.40372 -0.00468 0.00000 -0.02972 -0.02978 0.37393 D26 0.17272 0.00411 0.00000 0.03704 0.03706 0.20978 D27 2.85399 0.01071 0.00000 0.06402 0.06442 2.91841 D28 -3.08499 -0.00193 0.00000 0.00274 0.00243 -3.08256 D29 -0.40372 0.00468 0.00000 0.02972 0.02978 -0.37393 D30 1.50765 -0.00824 0.00000 -0.05065 -0.05123 1.45642 D31 -1.51783 -0.00220 0.00000 -0.01634 -0.01659 -1.53442 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10041 0.00175 0.00000 0.00395 0.00424 -2.09617 D34 2.13189 0.00282 0.00000 0.01191 0.01156 2.14345 D35 -2.13189 -0.00282 0.00000 -0.01191 -0.01156 -2.14345 D36 2.05089 -0.00107 0.00000 -0.00796 -0.00732 2.04356 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10041 -0.00175 0.00000 -0.00395 -0.00424 2.09617 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05089 0.00107 0.00000 0.00796 0.00732 -2.04356 D41 -1.50765 0.00824 0.00000 0.05065 0.05123 -1.45642 D42 1.51783 0.00220 0.00000 0.01634 0.01659 1.53442 Item Value Threshold Converged? Maximum Force 0.037509 0.000450 NO RMS Force 0.008491 0.000300 NO Maximum Displacement 0.130864 0.001800 NO RMS Displacement 0.044798 0.001200 NO Predicted change in Energy=-1.435138D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070733 -0.799235 0.185114 2 6 0 0.197733 0.034529 1.278154 3 6 0 1.447141 0.553672 1.552921 4 6 0 2.209723 -1.485334 2.802339 5 6 0 1.017819 -2.158234 2.621787 6 6 0 0.833314 -2.838242 1.434532 7 1 0 -0.903846 -1.061807 -0.189841 8 1 0 -0.615679 0.160607 1.971976 9 1 0 0.206947 -2.038948 3.319772 10 1 0 1.668602 -2.995464 0.773008 11 1 0 0.022454 -3.538567 1.327814 12 1 0 0.874299 -0.871641 -0.528381 13 1 0 1.559530 1.359508 2.258141 14 1 0 2.234890 0.465718 0.823707 15 1 0 3.029193 -1.658104 2.125096 16 1 0 2.485830 -1.117252 3.775796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380590 0.000000 3 C 2.365535 1.380590 0.000000 4 C 3.449040 2.946393 2.510005 0.000000 5 C 2.946393 2.699278 2.946393 1.380590 0.000000 6 C 2.510005 2.946393 3.449040 2.365535 1.380590 7 H 1.076726 2.137858 3.342773 4.338989 3.577737 8 H 2.141340 1.076534 2.141340 3.373652 2.909914 9 H 3.373652 2.909914 3.373652 2.141340 1.076534 10 H 2.778889 3.405801 3.640559 2.586791 2.131304 11 H 2.968507 3.577737 4.338989 3.342773 2.137858 12 H 1.077050 2.131304 2.586791 3.640559 3.405801 13 H 3.342773 2.137858 1.076726 2.968507 3.577737 14 H 2.586791 2.131304 1.077050 2.778889 3.405801 15 H 3.640559 3.405801 2.778889 1.077050 2.131304 16 H 4.338989 3.577737 2.968507 1.076726 2.137858 6 7 8 9 10 6 C 0.000000 7 H 2.968507 0.000000 8 H 3.373652 2.500158 0.000000 9 H 2.141340 3.808681 2.707640 0.000000 10 H 1.077050 3.359106 4.076303 3.088262 0.000000 11 H 1.076726 3.048877 3.808681 2.500158 1.820047 12 H 2.778889 1.820047 3.088262 4.076303 2.614412 13 H 4.338989 4.233627 2.500158 3.808681 4.602531 14 H 3.640559 3.634869 3.088262 4.076303 3.507568 15 H 2.586791 4.602531 4.076303 3.088262 2.338350 16 H 3.342773 5.217207 3.808681 2.500158 3.634869 11 12 13 14 15 11 H 0.000000 12 H 3.359106 0.000000 13 H 5.217207 3.634869 0.000000 14 H 4.602531 2.338350 1.820047 0.000000 15 H 3.634869 3.507568 3.359106 2.614412 0.000000 16 H 4.233627 4.602531 3.048877 3.359106 1.820047 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 -1.182767 1.255002 -0.208325 2 6 0 0.000000 1.349639 0.497460 3 6 0 1.182767 1.255002 -0.208325 4 6 0 1.182767 -1.255002 -0.208325 5 6 0 0.000000 -1.349639 0.497460 6 6 0 -1.182767 -1.255002 -0.208325 7 1 0 -2.116814 1.524438 0.254600 8 1 0 0.000000 1.353820 1.573986 9 1 0 0.000000 -1.353820 1.573986 10 1 0 -1.169175 -1.307206 -1.284024 11 1 0 -2.116814 -1.524438 0.254600 12 1 0 -1.169175 1.307206 -1.284024 13 1 0 2.116814 1.524438 0.254600 14 1 0 1.169175 1.307206 -1.284024 15 1 0 1.169175 -1.307206 -1.284024 16 1 0 2.116814 -1.524438 0.254600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5679401 3.1748505 2.1973664 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 222.5599738641 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) (A1) (B1) (B2) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.573691097 A.U. after 10 cycles Convg = 0.4832D-08 -V/T = 2.0026 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010593297 -0.009607544 0.011504151 2 6 0.020129504 0.007795467 -0.027966644 3 6 -0.004766983 -0.003880711 0.017294054 4 6 -0.011033366 0.012874467 0.007027181 5 6 0.028720278 -0.015174712 -0.013891479 6 6 -0.016859680 0.007147634 0.001237278 7 1 0.002835952 -0.007316158 0.004619448 8 1 0.001264960 0.003120874 -0.004359793 9 1 0.003890623 -0.003899676 -0.000057893 10 1 -0.002362662 0.001510720 0.002468213 11 1 -0.002696159 0.007475708 -0.004444390 12 1 -0.001927331 0.000346721 0.003181463 13 1 0.002676632 -0.007472759 0.004461123 14 1 -0.002993830 -0.000701568 0.002121628 15 1 -0.003429162 0.000462430 0.001408378 16 1 -0.002855479 0.007319108 -0.004602715 ------------------------------------------------------------------- Cartesian Forces: Max 0.028720278 RMS 0.009455847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025177323 RMS 0.006052891 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- 0.03402 0.01320 0.01696 0.01878 0.01946 Eigenvalues --- 0.00578 0.03693 0.03744 0.05032 0.05550 Eigenvalues --- 0.05557 0.05580 0.06394 0.06421 0.07059 Eigenvalues --- 0.07076 0.07424 0.07809 0.08075 0.08469 Eigenvalues --- 0.08685 0.09489 0.11452 0.13813 0.15732 Eigenvalues --- 0.15776 0.17370 0.32885 0.34413 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34569 0.34598 0.36853 0.39062 0.40359 Eigenvalues --- 0.42600 0.591491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00100 0.00000 0.00000 -0.00100 0.00000 R6 R7 R8 R9 R10 1 0.54644 0.00000 0.00000 -0.00100 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00100 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.54644 0.00323 -0.02886 -0.03169 0.00000 A5 A6 A7 A8 A9 1 0.00316 -0.00316 -0.10495 -0.00323 0.02886 A10 A11 A12 A13 A14 1 -0.04787 0.02111 0.03169 -0.10495 0.02111 A15 A16 A17 A18 A19 1 -0.04787 0.02886 -0.00323 0.03169 0.00000 A20 A21 A22 A23 A24 1 -0.00316 0.00316 -0.02886 0.00323 -0.03169 A25 A26 A27 A28 A29 1 0.10495 0.04787 -0.02111 0.10495 -0.02111 A30 D1 D2 D3 D4 1 0.04787 0.18859 0.18887 0.02981 0.03010 D5 D6 D7 D8 D9 1 0.06277 0.18859 0.02981 0.06306 0.18887 D10 D11 D12 D13 D14 1 0.03010 0.00000 0.02127 0.05225 -0.05225 D15 D16 D17 D18 D19 1 -0.03098 0.00000 -0.02127 0.00000 0.03098 D20 D21 D22 D23 D24 1 -0.06277 -0.06306 -0.02981 -0.03010 -0.18859 D25 D26 D27 D28 D29 1 -0.18887 -0.02981 -0.18859 -0.03010 -0.18887 D30 D31 D32 D33 D34 1 0.06277 0.06306 0.00000 0.02127 0.05225 D35 D36 D37 D38 D39 1 -0.05225 -0.03098 0.00000 -0.02127 0.00000 D40 D41 D42 1 0.03098 -0.06277 -0.06306 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.9514 Tangent TS vect // Eig F Eigenval 1 R1 0.03917 0.00100 0.00000 0.03402 2 R2 0.00308 0.00000 -0.02791 0.01320 3 R3 0.00228 0.00000 0.00000 0.01696 4 R4 -0.03917 -0.00100 0.00000 0.01878 5 R5 0.00000 0.00000 0.00484 0.01946 6 R6 0.61679 0.54644 0.00000 0.00578 7 R7 -0.00308 0.00000 0.00000 0.03693 8 R8 -0.00228 0.00000 0.00822 0.03744 9 R9 -0.03917 -0.00100 0.00000 0.05032 10 R10 -0.00228 0.00000 0.00000 0.05550 11 R11 -0.00308 0.00000 -0.01262 0.05557 12 R12 0.03917 0.00100 0.00000 0.05580 13 R13 0.00000 0.00000 0.00000 0.06394 14 R14 0.00228 0.00000 0.00000 0.06421 15 R15 0.00308 0.00000 0.00000 0.07059 16 R16 -0.61679 -0.54644 -0.00666 0.07076 17 A1 -0.01562 0.00323 0.00000 0.07424 18 A2 -0.02234 -0.02886 0.00000 0.07809 19 A3 -0.01535 -0.03169 0.00000 0.08075 20 A4 0.00000 0.00000 -0.01325 0.08469 21 A5 -0.00231 0.00316 0.00000 0.08685 22 A6 0.00231 -0.00316 0.00000 0.09489 23 A7 -0.11745 -0.10495 -0.00182 0.11452 24 A8 0.01562 -0.00323 0.00000 0.13813 25 A9 0.02234 0.02886 0.00000 0.15732 26 A10 0.01328 -0.04787 0.00000 0.15776 27 A11 -0.01982 0.02111 0.00000 0.17370 28 A12 0.01535 0.03169 0.02233 0.32885 29 A13 -0.11745 -0.10495 -0.00605 0.34413 30 A14 -0.01982 0.02111 0.00000 0.34437 31 A15 0.01328 -0.04787 0.00000 0.34437 32 A16 0.02234 0.02886 0.00000 0.34437 33 A17 0.01562 -0.00323 0.00000 0.34440 34 A18 0.01535 0.03169 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00231 -0.00316 -0.00011 0.34569 37 A21 -0.00231 0.00316 0.00000 0.34598 38 A22 -0.02234 -0.02886 -0.03218 0.36853 39 A23 -0.01562 0.00323 0.00000 0.39062 40 A24 -0.01535 -0.03169 0.00000 0.40359 41 A25 0.11745 0.10495 0.00000 0.42600 42 A26 -0.01328 0.04787 0.02002 0.59149 43 A27 0.01982 -0.02111 0.000001000.00000 44 A28 0.11745 0.10495 0.000001000.00000 45 A29 0.01982 -0.02111 0.000001000.00000 46 A30 -0.01328 0.04787 0.000001000.00000 47 D1 0.12597 0.18859 0.000001000.00000 48 D2 0.12576 0.18887 0.000001000.00000 49 D3 -0.01819 0.02981 0.000001000.00000 50 D4 -0.01840 0.03010 0.000001000.00000 51 D5 0.07025 0.06277 0.000001000.00000 52 D6 0.12597 0.18859 0.000001000.00000 53 D7 -0.01819 0.02981 0.000001000.00000 54 D8 0.07004 0.06306 0.000001000.00000 55 D9 0.12576 0.18887 0.000001000.00000 56 D10 -0.01840 0.03010 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00909 0.02127 0.000001000.00000 59 D13 0.02143 0.05225 0.000001000.00000 60 D14 -0.02143 -0.05225 0.000001000.00000 61 D15 -0.01234 -0.03098 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00909 -0.02127 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01234 0.03098 0.000001000.00000 66 D20 -0.07025 -0.06277 0.000001000.00000 67 D21 -0.07004 -0.06306 0.000001000.00000 68 D22 0.01819 -0.02981 0.000001000.00000 69 D23 0.01840 -0.03010 0.000001000.00000 70 D24 -0.12597 -0.18859 0.000001000.00000 71 D25 -0.12576 -0.18887 0.000001000.00000 72 D26 0.01819 -0.02981 0.000001000.00000 73 D27 -0.12597 -0.18859 0.000001000.00000 74 D28 0.01840 -0.03010 0.000001000.00000 75 D29 -0.12576 -0.18887 0.000001000.00000 76 D30 0.07025 0.06277 0.000001000.00000 77 D31 0.07004 0.06306 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00909 0.02127 0.000001000.00000 80 D34 0.02143 0.05225 0.000001000.00000 81 D35 -0.02143 -0.05225 0.000001000.00000 82 D36 -0.01234 -0.03098 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00909 -0.02127 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01234 0.03098 0.000001000.00000 87 D41 -0.07025 -0.06277 0.000001000.00000 88 D42 -0.07004 -0.06306 0.000001000.00000 RFO step: Lambda0=3.401939153D-02 Lambda=-2.87336871D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.04251036 RMS(Int)= 0.00084759 Iteration 2 RMS(Cart)= 0.00115475 RMS(Int)= 0.00035224 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00035224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60894 -0.00513 0.00000 -0.00536 -0.00536 2.60357 R2 2.03472 -0.00239 0.00000 -0.00345 -0.00345 2.03127 R3 2.03533 -0.00357 0.00000 -0.00237 -0.00237 2.03296 R4 2.60894 -0.00513 0.00000 -0.00536 -0.00536 2.60357 R5 2.03435 -0.00340 0.00000 -0.00055 -0.00055 2.03381 R6 4.74322 -0.01090 0.00000 -0.13453 -0.13453 4.60869 R7 2.03472 -0.00239 0.00000 -0.00345 -0.00345 2.03127 R8 2.03533 -0.00357 0.00000 -0.00237 -0.00237 2.03296 R9 2.60894 -0.00513 0.00000 -0.00536 -0.00536 2.60357 R10 2.03533 -0.00357 0.00000 -0.00237 -0.00237 2.03296 R11 2.03472 -0.00239 0.00000 -0.00345 -0.00345 2.03127 R12 2.60894 -0.00513 0.00000 -0.00536 -0.00536 2.60357 R13 2.03435 -0.00340 0.00000 -0.00055 -0.00055 2.03381 R14 2.03533 -0.00357 0.00000 -0.00237 -0.00237 2.03296 R15 2.03472 -0.00239 0.00000 -0.00345 -0.00345 2.03127 R16 4.74322 -0.01090 0.00000 -0.13453 -0.13453 4.60869 A1 2.10162 0.00165 0.00000 0.00319 0.00354 2.10516 A2 2.09029 -0.00092 0.00000 -0.00129 -0.00105 2.08925 A3 2.01332 0.00105 0.00000 0.00474 0.00416 2.01748 A4 2.05772 0.02518 0.00000 0.03166 0.03126 2.08898 A5 2.10771 -0.01287 0.00000 -0.01816 -0.01822 2.08948 A6 2.10771 -0.01287 0.00000 -0.01816 -0.01822 2.08948 A7 1.63940 0.00247 0.00000 0.03071 0.02969 1.66909 A8 2.10162 0.00165 0.00000 0.00319 0.00354 2.10516 A9 2.09029 -0.00092 0.00000 -0.00129 -0.00105 2.08925 A10 1.82372 -0.00301 0.00000 -0.02375 -0.02328 1.80044 A11 1.61928 -0.00408 0.00000 -0.02480 -0.02466 1.59462 A12 2.01332 0.00105 0.00000 0.00474 0.00416 2.01748 A13 1.63940 0.00247 0.00000 0.03071 0.02969 1.66909 A14 1.61928 -0.00408 0.00000 -0.02480 -0.02466 1.59462 A15 1.82372 -0.00301 0.00000 -0.02375 -0.02328 1.80044 A16 2.09029 -0.00092 0.00000 -0.00129 -0.00105 2.08925 A17 2.10162 0.00165 0.00000 0.00319 0.00354 2.10516 A18 2.01332 0.00105 0.00000 0.00474 0.00416 2.01748 A19 2.05772 0.02518 0.00000 0.03166 0.03126 2.08898 A20 2.10771 -0.01287 0.00000 -0.01816 -0.01822 2.08948 A21 2.10771 -0.01287 0.00000 -0.01816 -0.01822 2.08948 A22 2.09029 -0.00092 0.00000 -0.00129 -0.00105 2.08925 A23 2.10162 0.00165 0.00000 0.00319 0.00354 2.10516 A24 2.01332 0.00105 0.00000 0.00474 0.00416 2.01748 A25 1.63940 0.00247 0.00000 0.03071 0.02969 1.66909 A26 1.82372 -0.00301 0.00000 -0.02375 -0.02328 1.80044 A27 1.61928 -0.00408 0.00000 -0.02480 -0.02466 1.59462 A28 1.63940 0.00247 0.00000 0.03071 0.02969 1.66909 A29 1.61928 -0.00408 0.00000 -0.02480 -0.02466 1.59462 A30 1.82372 -0.00301 0.00000 -0.02375 -0.02328 1.80044 D1 -2.91841 -0.00896 0.00000 -0.06329 -0.06364 -2.98205 D2 0.37393 -0.00371 0.00000 -0.02712 -0.02718 0.34675 D3 -0.20978 -0.00402 0.00000 -0.04466 -0.04469 -0.25447 D4 3.08256 0.00123 0.00000 -0.00849 -0.00823 3.07433 D5 -1.45642 0.00742 0.00000 0.05571 0.05619 -1.40024 D6 2.91841 0.00896 0.00000 0.06329 0.06364 2.98205 D7 0.20978 0.00402 0.00000 0.04466 0.04469 0.25447 D8 1.53442 0.00218 0.00000 0.01953 0.01973 1.55415 D9 -0.37393 0.00371 0.00000 0.02712 0.02718 -0.34675 D10 -3.08256 -0.00123 0.00000 0.00849 0.00823 -3.07433 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09617 -0.00113 0.00000 -0.00102 -0.00128 2.09489 D13 -2.14345 -0.00188 0.00000 -0.00830 -0.00804 -2.15150 D14 2.14345 0.00188 0.00000 0.00830 0.00804 2.15150 D15 -2.04356 0.00075 0.00000 0.00728 0.00677 -2.03680 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09617 0.00113 0.00000 0.00102 0.00128 -2.09489 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04356 -0.00075 0.00000 -0.00728 -0.00677 2.03680 D20 1.45642 -0.00742 0.00000 -0.05571 -0.05619 1.40024 D21 -1.53442 -0.00218 0.00000 -0.01953 -0.01973 -1.55415 D22 -0.20978 -0.00402 0.00000 -0.04466 -0.04469 -0.25447 D23 3.08256 0.00123 0.00000 -0.00849 -0.00823 3.07433 D24 -2.91841 -0.00896 0.00000 -0.06329 -0.06364 -2.98205 D25 0.37393 -0.00371 0.00000 -0.02712 -0.02718 0.34675 D26 0.20978 0.00402 0.00000 0.04466 0.04469 0.25447 D27 2.91841 0.00896 0.00000 0.06329 0.06364 2.98205 D28 -3.08256 -0.00123 0.00000 0.00849 0.00823 -3.07433 D29 -0.37393 0.00371 0.00000 0.02712 0.02718 -0.34675 D30 1.45642 -0.00742 0.00000 -0.05571 -0.05619 1.40024 D31 -1.53442 -0.00218 0.00000 -0.01953 -0.01973 -1.55415 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09617 0.00113 0.00000 0.00102 0.00128 -2.09489 D34 2.14345 0.00188 0.00000 0.00830 0.00804 2.15150 D35 -2.14345 -0.00188 0.00000 -0.00830 -0.00804 -2.15150 D36 2.04356 -0.00075 0.00000 -0.00728 -0.00677 2.03680 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09617 -0.00113 0.00000 -0.00102 -0.00128 2.09489 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04356 0.00075 0.00000 0.00728 0.00677 -2.03680 D41 -1.45642 0.00742 0.00000 0.05571 0.05619 -1.40024 D42 1.53442 0.00218 0.00000 0.01953 0.01973 1.55415 Item Value Threshold Converged? Maximum Force 0.025177 0.000450 NO RMS Force 0.006053 0.000300 NO Maximum Displacement 0.127362 0.001800 NO RMS Displacement 0.042866 0.001200 NO Predicted change in Energy=-1.075800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073926 -0.832629 0.200178 2 6 0 0.213945 0.035890 1.260494 3 6 0 1.460261 0.530036 1.577850 4 6 0 2.201214 -1.451137 2.791830 5 6 0 1.037052 -2.164949 2.609076 6 6 0 0.814878 -2.813802 1.414158 7 1 0 -0.901945 -1.112727 -0.152852 8 1 0 -0.608710 0.188420 1.937453 9 1 0 0.236801 -2.072324 3.322743 10 1 0 1.630133 -2.960994 0.727840 11 1 0 -0.012318 -3.491429 1.304717 12 1 0 0.873609 -0.938184 -0.511654 13 1 0 1.569144 1.316171 2.302795 14 1 0 2.267699 0.432103 0.873724 15 1 0 3.024223 -1.590707 2.113218 16 1 0 2.458772 -1.062532 3.760364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377752 0.000000 3 C 2.382596 1.377752 0.000000 4 C 3.409482 2.916415 2.438812 0.000000 5 C 2.916415 2.709219 2.916415 1.377752 0.000000 6 C 2.438812 2.916415 3.409482 2.382596 1.377752 7 H 1.074900 2.135902 3.357680 4.291302 3.534845 8 H 2.127595 1.076244 2.127595 3.363596 2.949229 9 H 3.363596 2.949229 3.363596 2.127595 1.076244 10 H 2.688893 3.357174 3.597035 2.620277 2.127083 11 H 2.880393 3.534845 4.291302 3.357680 2.135902 12 H 1.075797 2.127083 2.620277 3.597035 3.357174 13 H 3.357680 2.135902 1.074900 2.880393 3.534845 14 H 2.620277 2.127083 1.075797 2.688893 3.357174 15 H 3.597035 3.357174 2.688893 1.075797 2.127083 16 H 4.291302 3.534845 2.880393 1.074900 2.135902 6 7 8 9 10 6 C 0.000000 7 H 2.880393 0.000000 8 H 3.363596 2.479586 0.000000 9 H 2.127595 3.781181 2.782962 0.000000 10 H 1.075797 3.256245 4.048999 3.076464 0.000000 11 H 1.074900 2.928168 3.781181 2.479586 1.819834 12 H 2.688893 1.819834 3.076464 4.048999 2.490067 13 H 4.291302 4.246885 2.479586 3.781181 4.558326 14 H 3.597035 3.672466 3.076464 4.048999 3.455558 15 H 2.620277 4.558326 4.048999 3.076464 2.395923 16 H 3.357680 5.158507 3.781181 2.479586 3.672466 11 12 13 14 15 11 H 0.000000 12 H 3.256245 0.000000 13 H 5.158507 3.672466 0.000000 14 H 4.558326 2.395923 1.819834 0.000000 15 H 3.672466 3.455558 3.256245 2.490067 0.000000 16 H 4.246885 4.558326 2.928168 3.256245 1.819834 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 -1.191298 1.219406 -0.201227 2 6 0 0.000000 1.354610 0.477544 3 6 0 1.191298 1.219406 -0.201227 4 6 0 1.191298 -1.219406 -0.201227 5 6 0 0.000000 -1.354610 0.477544 6 6 0 -1.191298 -1.219406 -0.201227 7 1 0 -2.123442 1.464084 0.274849 8 1 0 0.000000 1.391481 1.553156 9 1 0 0.000000 -1.391481 1.553156 10 1 0 -1.197961 -1.245034 -1.276698 11 1 0 -2.123442 -1.464084 0.274849 12 1 0 -1.197961 1.245034 -1.276698 13 1 0 2.123442 1.464084 0.274849 14 1 0 1.197961 1.245034 -1.276698 15 1 0 1.197961 -1.245034 -1.276698 16 1 0 2.123442 -1.464084 0.274849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5436134 3.2955791 2.2333294 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 223.8788791597 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) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.584345805 A.U. after 10 cycles Convg = 0.4251D-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 -0.005309160 -0.009917513 0.010319140 2 6 0.012831293 0.007741021 -0.020568684 3 6 -0.002057161 -0.006721040 0.013550816 4 6 -0.009093626 0.012093197 0.002022237 5 6 0.020504886 -0.012776782 -0.007996231 6 6 -0.012345625 0.008896724 -0.001209438 7 1 0.001770945 -0.005357261 0.003572775 8 1 0.000579031 0.002883048 -0.003434315 9 1 0.002934004 -0.003413726 0.000424085 10 1 -0.001316079 0.000202341 0.001990286 11 1 -0.002281038 0.005477010 -0.003066013 12 1 -0.001575232 0.000895270 0.001565688 13 1 0.001733295 -0.005394268 0.003535360 14 1 -0.002157999 0.000322453 0.000986562 15 1 -0.001898846 -0.000370476 0.001411161 16 1 -0.002318688 0.005440003 -0.003103428 ------------------------------------------------------------------- Cartesian Forces: Max 0.020568684 RMS 0.007172885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015313015 RMS 0.004164042 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 --- 0.03409 0.01485 0.01652 0.01890 0.01968 Eigenvalues --- 0.00579 0.03656 0.03675 0.05101 0.05504 Eigenvalues --- 0.05592 0.05673 0.06364 0.06412 0.07063 Eigenvalues --- 0.07188 0.07557 0.07846 0.08078 0.08388 Eigenvalues --- 0.08842 0.09253 0.11472 0.14089 0.15648 Eigenvalues --- 0.15682 0.17825 0.32930 0.34414 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34569 0.34598 0.36847 0.38941 0.40419 Eigenvalues --- 0.42558 0.589721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00143 0.00000 0.00000 -0.00143 0.00000 R6 R7 R8 R9 R10 1 0.54300 0.00000 0.00000 -0.00143 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00143 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.54300 0.00521 -0.03017 -0.03187 0.00000 A5 A6 A7 A8 A9 1 0.00376 -0.00376 -0.10473 -0.00521 0.03017 A10 A11 A12 A13 A14 1 -0.05054 0.01987 0.03187 -0.10473 0.01987 A15 A16 A17 A18 A19 1 -0.05054 0.03017 -0.00521 0.03187 0.00000 A20 A21 A22 A23 A24 1 -0.00376 0.00376 -0.03017 0.00521 -0.03187 A25 A26 A27 A28 A29 1 0.10473 0.05054 -0.01987 0.10473 -0.01987 A30 D1 D2 D3 D4 1 0.05054 0.19136 0.19177 0.02663 0.02703 D5 D6 D7 D8 D9 1 0.05996 0.19136 0.02663 0.06037 0.19177 D10 D11 D12 D13 D14 1 0.02703 0.00000 0.02411 0.05531 -0.05531 D15 D16 D17 D18 D19 1 -0.03120 0.00000 -0.02411 0.00000 0.03120 D20 D21 D22 D23 D24 1 -0.05996 -0.06037 -0.02663 -0.02703 -0.19136 D25 D26 D27 D28 D29 1 -0.19177 -0.02663 -0.19136 -0.02703 -0.19177 D30 D31 D32 D33 D34 1 0.05996 0.06037 0.00000 0.02411 0.05531 D35 D36 D37 D38 D39 1 -0.05531 -0.03120 0.00000 -0.02411 0.00000 D40 D41 D42 1 0.03120 -0.05996 -0.06037 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.9495 Tangent TS vect // Eig F Eigenval 1 R1 0.03849 0.00143 0.00000 0.03409 2 R2 0.00308 0.00000 -0.02303 0.01485 3 R3 0.00228 0.00000 0.00000 0.01652 4 R4 -0.03849 -0.00143 0.00000 0.01890 5 R5 0.00000 0.00000 -0.00584 0.01968 6 R6 0.61818 0.54300 0.00000 0.00579 7 R7 -0.00308 0.00000 0.00509 0.03656 8 R8 -0.00228 0.00000 0.00000 0.03675 9 R9 -0.03849 -0.00143 0.00000 0.05101 10 R10 -0.00228 0.00000 0.00000 0.05504 11 R11 -0.00308 0.00000 0.00000 0.05592 12 R12 0.03849 0.00143 -0.00918 0.05673 13 R13 0.00000 0.00000 0.00000 0.06364 14 R14 0.00228 0.00000 0.00000 0.06412 15 R15 0.00308 0.00000 0.00000 0.07063 16 R16 -0.61818 -0.54300 -0.00663 0.07188 17 A1 -0.01457 0.00521 0.00000 0.07557 18 A2 -0.02171 -0.03017 0.00000 0.07846 19 A3 -0.01480 -0.03187 0.00000 0.08078 20 A4 0.00000 0.00000 -0.00858 0.08388 21 A5 -0.00097 0.00376 0.00000 0.08842 22 A6 0.00097 -0.00376 0.00000 0.09253 23 A7 -0.11784 -0.10473 -0.00084 0.11472 24 A8 0.01457 -0.00521 0.00000 0.14089 25 A9 0.02171 0.03017 0.00000 0.15648 26 A10 0.01238 -0.05054 0.00000 0.15682 27 A11 -0.01829 0.01987 0.00000 0.17825 28 A12 0.01480 0.03187 0.01339 0.32930 29 A13 -0.11784 -0.10473 -0.00373 0.34414 30 A14 -0.01829 0.01987 0.00000 0.34437 31 A15 0.01238 -0.05054 0.00000 0.34437 32 A16 0.02171 0.03017 0.00000 0.34437 33 A17 0.01457 -0.00521 0.00000 0.34440 34 A18 0.01480 0.03187 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00097 -0.00376 -0.00006 0.34569 37 A21 -0.00097 0.00376 0.00000 0.34598 38 A22 -0.02171 -0.03017 0.02003 0.36847 39 A23 -0.01457 0.00521 0.00000 0.38941 40 A24 -0.01480 -0.03187 0.00000 0.40419 41 A25 0.11784 0.10473 0.00000 0.42558 42 A26 -0.01238 0.05054 0.01178 0.58972 43 A27 0.01829 -0.01987 0.000001000.00000 44 A28 0.11784 0.10473 0.000001000.00000 45 A29 0.01829 -0.01987 0.000001000.00000 46 A30 -0.01238 0.05054 0.000001000.00000 47 D1 0.12580 0.19136 0.000001000.00000 48 D2 0.12570 0.19177 0.000001000.00000 49 D3 -0.01901 0.02663 0.000001000.00000 50 D4 -0.01912 0.02703 0.000001000.00000 51 D5 0.06747 0.05996 0.000001000.00000 52 D6 0.12580 0.19136 0.000001000.00000 53 D7 -0.01901 0.02663 0.000001000.00000 54 D8 0.06736 0.06037 0.000001000.00000 55 D9 0.12570 0.19177 0.000001000.00000 56 D10 -0.01912 0.02703 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00960 0.02411 0.000001000.00000 59 D13 0.02173 0.05531 0.000001000.00000 60 D14 -0.02173 -0.05531 0.000001000.00000 61 D15 -0.01213 -0.03120 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00960 -0.02411 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01213 0.03120 0.000001000.00000 66 D20 -0.06747 -0.05996 0.000001000.00000 67 D21 -0.06736 -0.06037 0.000001000.00000 68 D22 0.01901 -0.02663 0.000001000.00000 69 D23 0.01912 -0.02703 0.000001000.00000 70 D24 -0.12580 -0.19136 0.000001000.00000 71 D25 -0.12570 -0.19177 0.000001000.00000 72 D26 0.01901 -0.02663 0.000001000.00000 73 D27 -0.12580 -0.19136 0.000001000.00000 74 D28 0.01912 -0.02703 0.000001000.00000 75 D29 -0.12570 -0.19177 0.000001000.00000 76 D30 0.06747 0.05996 0.000001000.00000 77 D31 0.06736 0.06037 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00960 0.02411 0.000001000.00000 80 D34 0.02173 0.05531 0.000001000.00000 81 D35 -0.02173 -0.05531 0.000001000.00000 82 D36 -0.01213 -0.03120 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00960 -0.02411 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01213 0.03120 0.000001000.00000 87 D41 -0.06747 -0.05996 0.000001000.00000 88 D42 -0.06736 -0.06037 0.000001000.00000 RFO step: Lambda0=3.409247859D-02 Lambda=-2.04252879D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.03895994 RMS(Int)= 0.00068605 Iteration 2 RMS(Cart)= 0.00101681 RMS(Int)= 0.00027217 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00027217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60357 -0.00325 0.00000 -0.00245 -0.00245 2.60113 R2 2.03127 -0.00139 0.00000 -0.00192 -0.00192 2.02934 R3 2.03296 -0.00229 0.00000 -0.00199 -0.00199 2.03098 R4 2.60357 -0.00325 0.00000 -0.00245 -0.00245 2.60113 R5 2.03381 -0.00219 0.00000 -0.00032 -0.00032 2.03349 R6 4.60869 -0.00957 0.00000 -0.13358 -0.13355 4.47513 R7 2.03127 -0.00139 0.00000 -0.00192 -0.00192 2.02934 R8 2.03296 -0.00229 0.00000 -0.00199 -0.00199 2.03098 R9 2.60357 -0.00325 0.00000 -0.00245 -0.00245 2.60113 R10 2.03296 -0.00229 0.00000 -0.00199 -0.00199 2.03098 R11 2.03127 -0.00139 0.00000 -0.00192 -0.00192 2.02934 R12 2.60357 -0.00325 0.00000 -0.00245 -0.00245 2.60113 R13 2.03381 -0.00219 0.00000 -0.00032 -0.00032 2.03349 R14 2.03296 -0.00229 0.00000 -0.00199 -0.00199 2.03098 R15 2.03127 -0.00139 0.00000 -0.00192 -0.00192 2.02934 R16 4.60869 -0.00957 0.00000 -0.13355 -0.13355 4.47513 A1 2.10516 0.00108 0.00000 0.00045 0.00070 2.10586 A2 2.08925 -0.00058 0.00000 -0.00033 -0.00014 2.08910 A3 2.01748 0.00059 0.00000 0.00169 0.00134 2.01882 A4 2.08898 0.01531 0.00000 0.02184 0.02140 2.11038 A5 2.08948 -0.00794 0.00000 -0.01395 -0.01403 2.07545 A6 2.08948 -0.00794 0.00000 -0.01395 -0.01403 2.07545 A7 1.66909 0.00183 0.00000 0.03121 0.03035 1.69944 A8 2.10516 0.00108 0.00000 0.00045 0.00070 2.10586 A9 2.08925 -0.00058 0.00000 -0.00033 -0.00014 2.08910 A10 1.80044 -0.00194 0.00000 -0.01799 -0.01760 1.78283 A11 1.59462 -0.00288 0.00000 -0.01942 -0.01929 1.57533 A12 2.01748 0.00059 0.00000 0.00168 0.00134 2.01882 A13 1.66909 0.00183 0.00000 0.03121 0.03035 1.69944 A14 1.59462 -0.00288 0.00000 -0.01942 -0.01929 1.57533 A15 1.80044 -0.00194 0.00000 -0.01799 -0.01760 1.78283 A16 2.08925 -0.00058 0.00000 -0.00033 -0.00014 2.08910 A17 2.10516 0.00108 0.00000 0.00045 0.00070 2.10586 A18 2.01748 0.00059 0.00000 0.00168 0.00134 2.01882 A19 2.08898 0.01531 0.00000 0.02184 0.02140 2.11038 A20 2.08948 -0.00794 0.00000 -0.01395 -0.01403 2.07545 A21 2.08948 -0.00794 0.00000 -0.01395 -0.01403 2.07545 A22 2.08925 -0.00058 0.00000 -0.00033 -0.00014 2.08910 A23 2.10516 0.00108 0.00000 0.00045 0.00070 2.10586 A24 2.01748 0.00059 0.00000 0.00169 0.00134 2.01882 A25 1.66909 0.00183 0.00000 0.03121 0.03035 1.69944 A26 1.80044 -0.00194 0.00000 -0.01800 -0.01760 1.78283 A27 1.59462 -0.00288 0.00000 -0.01941 -0.01929 1.57533 A28 1.66909 0.00183 0.00000 0.03121 0.03035 1.69944 A29 1.59462 -0.00288 0.00000 -0.01941 -0.01929 1.57533 A30 1.80044 -0.00194 0.00000 -0.01800 -0.01760 1.78283 D1 -2.98205 -0.00706 0.00000 -0.06029 -0.06055 -3.04260 D2 0.34675 -0.00270 0.00000 -0.02199 -0.02205 0.32471 D3 -0.25447 -0.00391 0.00000 -0.05491 -0.05493 -0.30941 D4 3.07433 0.00045 0.00000 -0.01662 -0.01643 3.05790 D5 -1.40024 0.00627 0.00000 0.05937 0.05972 -1.34052 D6 2.98205 0.00706 0.00000 0.06028 0.06055 3.04260 D7 0.25447 0.00391 0.00000 0.05491 0.05493 0.30941 D8 1.55415 0.00191 0.00000 0.02107 0.02122 1.57537 D9 -0.34675 0.00270 0.00000 0.02198 0.02205 -0.32471 D10 -3.07433 -0.00045 0.00000 0.01662 0.01643 -3.05790 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09489 -0.00080 0.00000 -0.00018 -0.00034 2.09455 D13 -2.15150 -0.00125 0.00000 -0.00634 -0.00618 -2.15768 D14 2.15150 0.00125 0.00000 0.00634 0.00618 2.15768 D15 -2.03680 0.00045 0.00000 0.00616 0.00584 -2.03096 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09489 0.00080 0.00000 0.00018 0.00034 -2.09455 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03680 -0.00045 0.00000 -0.00616 -0.00584 2.03096 D20 1.40024 -0.00627 0.00000 -0.05937 -0.05972 1.34052 D21 -1.55415 -0.00191 0.00000 -0.02107 -0.02122 -1.57537 D22 -0.25447 -0.00391 0.00000 -0.05491 -0.05493 -0.30941 D23 3.07433 0.00045 0.00000 -0.01662 -0.01643 3.05790 D24 -2.98205 -0.00706 0.00000 -0.06028 -0.06055 -3.04260 D25 0.34675 -0.00270 0.00000 -0.02198 -0.02205 0.32471 D26 0.25447 0.00391 0.00000 0.05491 0.05493 0.30941 D27 2.98205 0.00706 0.00000 0.06029 0.06055 3.04260 D28 -3.07433 -0.00045 0.00000 0.01662 0.01643 -3.05790 D29 -0.34675 0.00270 0.00000 0.02199 0.02205 -0.32471 D30 1.40024 -0.00627 0.00000 -0.05937 -0.05972 1.34052 D31 -1.55415 -0.00191 0.00000 -0.02108 -0.02122 -1.57537 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09489 0.00080 0.00000 0.00017 0.00034 -2.09455 D34 2.15150 0.00125 0.00000 0.00633 0.00618 2.15768 D35 -2.15150 -0.00125 0.00000 -0.00633 -0.00618 -2.15768 D36 2.03680 -0.00045 0.00000 -0.00616 -0.00584 2.03096 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09489 -0.00080 0.00000 -0.00017 -0.00034 2.09455 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03680 0.00045 0.00000 0.00616 0.00584 -2.03096 D41 -1.40024 0.00627 0.00000 0.05937 0.05972 -1.34052 D42 1.55415 0.00191 0.00000 0.02108 0.02122 1.57537 Item Value Threshold Converged? Maximum Force 0.015313 0.000450 NO RMS Force 0.004164 0.000300 NO Maximum Displacement 0.113223 0.001800 NO RMS Displacement 0.039231 0.001200 NO Predicted change in Energy=-7.817965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078842 -0.864555 0.216065 2 6 0 0.227606 0.038460 1.244204 3 6 0 1.472407 0.505216 1.600921 4 6 0 2.191887 -1.418546 2.779722 5 6 0 1.054387 -2.172202 2.598805 6 6 0 0.798322 -2.788316 1.394866 7 1 0 -0.898718 -1.157058 -0.118659 8 1 0 -0.604002 0.218515 1.902949 9 1 0 0.265931 -2.107530 3.328252 10 1 0 1.595972 -2.928886 0.688415 11 1 0 -0.041911 -3.448004 1.285137 12 1 0 0.873528 -0.997199 -0.495242 13 1 0 1.576684 1.276078 2.341273 14 1 0 2.295908 0.400894 0.918249 15 1 0 3.018353 -1.530792 2.101906 16 1 0 2.433490 -1.014869 3.745069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376458 0.000000 3 C 2.395020 1.376458 0.000000 4 C 3.368116 2.887747 2.368139 0.000000 5 C 2.887747 2.721312 2.887747 1.376458 0.000000 6 C 2.368139 2.887747 3.368116 2.395020 1.376458 7 H 1.073881 2.134307 3.367840 4.245095 3.497106 8 H 2.117756 1.076075 2.117756 3.356441 2.991655 9 H 3.356441 2.991655 3.356441 2.117756 1.076075 10 H 2.605046 3.314584 3.555417 2.647604 2.124965 11 H 2.798519 3.497106 4.245095 3.367840 2.134307 12 H 1.074746 2.124965 2.647604 3.555417 3.314584 13 H 3.367840 2.134307 1.073881 2.798519 3.497106 14 H 2.647604 2.124965 1.074746 2.605046 3.314584 15 H 3.555417 3.314584 2.605046 1.074746 2.124965 16 H 4.245095 3.497106 2.798519 1.073881 2.134307 6 7 8 9 10 6 C 0.000000 7 H 2.798519 0.000000 8 H 3.356441 2.462916 0.000000 9 H 2.117756 3.760452 2.863348 0.000000 10 H 1.074746 3.164526 4.027544 3.067959 0.000000 11 H 1.073881 2.820141 3.760452 2.462916 1.818853 12 H 2.605046 1.818853 3.067959 4.027544 2.377894 13 H 4.245095 4.254295 2.462916 3.760452 4.518189 14 H 3.555417 3.702436 3.067959 4.027544 3.410304 15 H 2.647604 4.518189 4.027544 3.067959 2.444543 16 H 3.367840 5.104138 3.760452 2.462916 3.702436 11 12 13 14 15 11 H 0.000000 12 H 3.164526 0.000000 13 H 5.104138 3.702436 0.000000 14 H 4.518189 2.444543 1.818853 0.000000 15 H 3.702436 3.410304 3.164526 2.377894 0.000000 16 H 4.254295 4.518189 2.820141 3.164526 1.818853 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 -1.197510 1.184070 -0.195108 2 6 0 0.000000 1.360656 0.460195 3 6 0 1.197510 1.184070 -0.195108 4 6 0 1.197510 -1.184070 -0.195108 5 6 0 0.000000 -1.360656 0.460195 6 6 0 -1.197510 -1.184070 -0.195108 7 1 0 -2.127148 1.410070 0.292661 8 1 0 0.000000 1.431674 1.533924 9 1 0 0.000000 -1.431674 1.533924 10 1 0 -1.222271 -1.188947 -1.269558 11 1 0 -2.127148 -1.410070 0.292661 12 1 0 -1.222271 1.188947 -1.269558 13 1 0 2.127148 1.410070 0.292661 14 1 0 1.222271 1.188947 -1.269558 15 1 0 1.222271 -1.188947 -1.269558 16 1 0 2.127148 -1.410070 0.292661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5291496 3.4132762 2.2696078 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 225.1574439592 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) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.592062712 A.U. after 10 cycles Convg = 0.3377D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002034239 -0.009462548 0.009047098 2 6 0.007714220 0.007206747 -0.014890977 3 6 -0.000446621 -0.007902037 0.010624795 4 6 -0.007478342 0.010899518 -0.000896012 5 6 0.014351441 -0.010539985 -0.004016521 6 6 -0.009065960 0.009339007 -0.002473709 7 1 0.001056798 -0.003621887 0.002564047 8 1 0.000155620 0.002507349 -0.002636635 9 1 0.002162040 -0.002857455 0.000650693 10 1 -0.000435033 -0.000844920 0.001695811 11 1 -0.001701640 0.003753678 -0.001955391 12 1 -0.001284708 0.001426958 0.000303699 13 1 0.001026480 -0.003651688 0.002533918 14 1 -0.001568886 0.001147632 0.000021296 15 1 -0.000719211 -0.001124246 0.001413408 16 1 -0.001731958 0.003723877 -0.001985520 ------------------------------------------------------------------- Cartesian Forces: Max 0.014890977 RMS 0.005577793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008268302 RMS 0.002751231 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 --- 0.03415 0.01523 0.01601 0.01905 0.01992 Eigenvalues --- 0.00580 0.03604 0.03697 0.05126 0.05402 Eigenvalues --- 0.05704 0.05798 0.06332 0.06392 0.06996 Eigenvalues --- 0.07327 0.07680 0.07901 0.08108 0.08311 Eigenvalues --- 0.09023 0.09047 0.11546 0.14427 0.15542 Eigenvalues --- 0.15566 0.18227 0.32980 0.34415 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34569 0.34598 0.36885 0.38832 0.40469 Eigenvalues --- 0.42503 0.587851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00187 0.00000 0.00000 -0.00187 0.00000 R6 R7 R8 R9 R10 1 0.53851 0.00000 0.00000 -0.00187 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00187 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.53851 0.00743 -0.03189 -0.03278 0.00000 A5 A6 A7 A8 A9 1 0.00442 -0.00442 -0.10429 -0.00743 0.03189 A10 A11 A12 A13 A14 1 -0.05277 0.01988 0.03278 -0.10429 0.01988 A15 A16 A17 A18 A19 1 -0.05277 0.03189 -0.00743 0.03278 0.00000 A20 A21 A22 A23 A24 1 -0.00442 0.00442 -0.03189 0.00743 -0.03278 A25 A26 A27 A28 A29 1 0.10429 0.05277 -0.01988 0.10429 -0.01988 A30 D1 D2 D3 D4 1 0.05277 0.19390 0.19446 0.02554 0.02610 D5 D6 D7 D8 D9 1 0.05754 0.19390 0.02554 0.05810 0.19446 D10 D11 D12 D13 D14 1 0.02610 0.00000 0.02694 0.05960 -0.05960 D15 D16 D17 D18 D19 1 -0.03266 0.00000 -0.02694 0.00000 0.03266 D20 D21 D22 D23 D24 1 -0.05754 -0.05810 -0.02554 -0.02610 -0.19390 D25 D26 D27 D28 D29 1 -0.19446 -0.02554 -0.19390 -0.02610 -0.19446 D30 D31 D32 D33 D34 1 0.05754 0.05810 0.00000 0.02694 0.05960 D35 D36 D37 D38 D39 1 -0.05960 -0.03266 0.00000 -0.02694 0.00000 D40 D41 D42 1 0.03266 -0.05754 -0.05810 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.9461 Tangent TS vect // Eig F Eigenval 1 R1 0.03777 0.00187 0.00000 0.03415 2 R2 0.00309 0.00000 -0.01772 0.01523 3 R3 0.00228 0.00000 0.00000 0.01601 4 R4 -0.03777 -0.00187 0.00000 0.01905 5 R5 0.00000 0.00000 -0.00534 0.01992 6 R6 0.61922 0.53851 0.00000 0.00580 7 R7 -0.00309 0.00000 0.00260 0.03604 8 R8 -0.00228 0.00000 0.00000 0.03697 9 R9 -0.03777 -0.00187 0.00000 0.05126 10 R10 -0.00228 0.00000 0.00000 0.05402 11 R11 -0.00309 0.00000 0.00000 0.05704 12 R12 0.03777 0.00187 -0.00576 0.05798 13 R13 0.00000 0.00000 0.00000 0.06332 14 R14 0.00228 0.00000 0.00000 0.06392 15 R15 0.00309 0.00000 0.00000 0.06996 16 R16 -0.61922 -0.53851 -0.00579 0.07327 17 A1 -0.01415 0.00743 0.00000 0.07680 18 A2 -0.02182 -0.03189 0.00000 0.07901 19 A3 -0.01456 -0.03278 0.00000 0.08108 20 A4 0.00000 0.00000 -0.00497 0.08311 21 A5 0.00046 0.00442 0.00000 0.09023 22 A6 -0.00046 -0.00442 0.00000 0.09047 23 A7 -0.11814 -0.10429 -0.00026 0.11546 24 A8 0.01415 -0.00743 0.00000 0.14427 25 A9 0.02182 0.03189 0.00000 0.15542 26 A10 0.01160 -0.05277 0.00000 0.15566 27 A11 -0.01708 0.01988 0.00000 0.18227 28 A12 0.01456 0.03278 0.00723 0.32980 29 A13 -0.11814 -0.10429 -0.00214 0.34415 30 A14 -0.01708 0.01988 0.00000 0.34437 31 A15 0.01160 -0.05277 0.00000 0.34437 32 A16 0.02182 0.03189 0.00000 0.34437 33 A17 0.01415 -0.00743 0.00000 0.34440 34 A18 0.01456 0.03278 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 -0.00046 -0.00442 -0.00009 0.34569 37 A21 0.00046 0.00442 0.00000 0.34598 38 A22 -0.02182 -0.03189 0.01152 0.36885 39 A23 -0.01415 0.00743 0.00000 0.38832 40 A24 -0.01456 -0.03278 0.00000 0.40469 41 A25 0.11814 0.10429 0.00000 0.42503 42 A26 -0.01160 0.05277 0.00597 0.58785 43 A27 0.01708 -0.01988 0.000001000.00000 44 A28 0.11814 0.10429 0.000001000.00000 45 A29 0.01708 -0.01988 0.000001000.00000 46 A30 -0.01160 0.05277 0.000001000.00000 47 D1 0.12557 0.19390 0.000001000.00000 48 D2 0.12563 0.19446 0.000001000.00000 49 D3 -0.01968 0.02554 0.000001000.00000 50 D4 -0.01962 0.02610 0.000001000.00000 51 D5 0.06519 0.05754 0.000001000.00000 52 D6 0.12557 0.19390 0.000001000.00000 53 D7 -0.01968 0.02554 0.000001000.00000 54 D8 0.06525 0.05810 0.000001000.00000 55 D9 0.12563 0.19446 0.000001000.00000 56 D10 -0.01962 0.02610 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01003 0.02694 0.000001000.00000 59 D13 0.02217 0.05960 0.000001000.00000 60 D14 -0.02217 -0.05960 0.000001000.00000 61 D15 -0.01214 -0.03266 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.01003 -0.02694 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01214 0.03266 0.000001000.00000 66 D20 -0.06519 -0.05754 0.000001000.00000 67 D21 -0.06525 -0.05810 0.000001000.00000 68 D22 0.01968 -0.02554 0.000001000.00000 69 D23 0.01962 -0.02610 0.000001000.00000 70 D24 -0.12557 -0.19390 0.000001000.00000 71 D25 -0.12563 -0.19446 0.000001000.00000 72 D26 0.01968 -0.02554 0.000001000.00000 73 D27 -0.12557 -0.19390 0.000001000.00000 74 D28 0.01962 -0.02610 0.000001000.00000 75 D29 -0.12563 -0.19446 0.000001000.00000 76 D30 0.06519 0.05754 0.000001000.00000 77 D31 0.06525 0.05810 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01003 0.02694 0.000001000.00000 80 D34 0.02217 0.05960 0.000001000.00000 81 D35 -0.02217 -0.05960 0.000001000.00000 82 D36 -0.01214 -0.03266 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.01003 -0.02694 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01214 0.03266 0.000001000.00000 87 D41 -0.06519 -0.05754 0.000001000.00000 88 D42 -0.06525 -0.05810 0.000001000.00000 RFO step: Lambda0=3.415478038D-02 Lambda=-1.35679936D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.03413468 RMS(Int)= 0.00055541 Iteration 2 RMS(Cart)= 0.00090443 RMS(Int)= 0.00019783 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00019783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60113 -0.00198 0.00000 -0.00008 -0.00008 2.60105 R2 2.02934 -0.00077 0.00000 -0.00096 -0.00096 2.02838 R3 2.03098 -0.00133 0.00000 -0.00141 -0.00141 2.02957 R4 2.60113 -0.00198 0.00000 -0.00008 -0.00008 2.60105 R5 2.03349 -0.00131 0.00000 -0.00003 -0.00003 2.03346 R6 4.47513 -0.00760 0.00000 -0.12719 -0.12721 4.34793 R7 2.02934 -0.00077 0.00000 -0.00096 -0.00096 2.02838 R8 2.03098 -0.00133 0.00000 -0.00141 -0.00141 2.02957 R9 2.60113 -0.00198 0.00000 -0.00008 -0.00008 2.60105 R10 2.03098 -0.00133 0.00000 -0.00141 -0.00141 2.02957 R11 2.02934 -0.00077 0.00000 -0.00096 -0.00096 2.02838 R12 2.60113 -0.00198 0.00000 -0.00008 -0.00008 2.60105 R13 2.03349 -0.00131 0.00000 -0.00003 -0.00003 2.03346 R14 2.03098 -0.00133 0.00000 -0.00141 -0.00141 2.02957 R15 2.02934 -0.00077 0.00000 -0.00096 -0.00096 2.02838 R16 4.47513 -0.00760 0.00000 -0.12721 -0.12721 4.34793 A1 2.10586 0.00066 0.00000 -0.00166 -0.00152 2.10434 A2 2.08910 -0.00046 0.00000 -0.00105 -0.00100 2.08810 A3 2.01882 0.00030 0.00000 -0.00112 -0.00128 2.01754 A4 2.11038 0.00827 0.00000 0.01263 0.01218 2.12256 A5 2.07545 -0.00441 0.00000 -0.01012 -0.01023 2.06522 A6 2.07545 -0.00441 0.00000 -0.01012 -0.01023 2.06522 A7 1.69944 0.00141 0.00000 0.03150 0.03084 1.73028 A8 2.10586 0.00066 0.00000 -0.00166 -0.00152 2.10434 A9 2.08910 -0.00046 0.00000 -0.00105 -0.00100 2.08810 A10 1.78283 -0.00120 0.00000 -0.01258 -0.01228 1.77056 A11 1.57533 -0.00165 0.00000 -0.01072 -0.01060 1.56473 A12 2.01882 0.00030 0.00000 -0.00111 -0.00128 2.01754 A13 1.69944 0.00141 0.00000 0.03150 0.03084 1.73028 A14 1.57533 -0.00165 0.00000 -0.01072 -0.01060 1.56473 A15 1.78283 -0.00120 0.00000 -0.01258 -0.01228 1.77056 A16 2.08910 -0.00046 0.00000 -0.00105 -0.00100 2.08810 A17 2.10586 0.00066 0.00000 -0.00166 -0.00152 2.10434 A18 2.01882 0.00030 0.00000 -0.00111 -0.00128 2.01754 A19 2.11038 0.00827 0.00000 0.01263 0.01218 2.12256 A20 2.07545 -0.00441 0.00000 -0.01012 -0.01023 2.06522 A21 2.07545 -0.00441 0.00000 -0.01012 -0.01023 2.06522 A22 2.08910 -0.00046 0.00000 -0.00105 -0.00100 2.08810 A23 2.10586 0.00066 0.00000 -0.00166 -0.00152 2.10434 A24 2.01882 0.00030 0.00000 -0.00112 -0.00128 2.01754 A25 1.69944 0.00141 0.00000 0.03150 0.03084 1.73028 A26 1.78283 -0.00120 0.00000 -0.01258 -0.01228 1.77056 A27 1.57533 -0.00165 0.00000 -0.01072 -0.01060 1.56473 A28 1.69944 0.00141 0.00000 0.03150 0.03084 1.73028 A29 1.57533 -0.00165 0.00000 -0.01072 -0.01060 1.56473 A30 1.78283 -0.00120 0.00000 -0.01258 -0.01228 1.77056 D1 -3.04260 -0.00514 0.00000 -0.05617 -0.05637 -3.09897 D2 0.32471 -0.00174 0.00000 -0.01611 -0.01616 0.30855 D3 -0.30941 -0.00368 0.00000 -0.06716 -0.06718 -0.37659 D4 3.05790 -0.00028 0.00000 -0.02710 -0.02696 3.03093 D5 -1.34052 0.00486 0.00000 0.06149 0.06175 -1.27877 D6 3.04260 0.00514 0.00000 0.05617 0.05637 3.09897 D7 0.30941 0.00368 0.00000 0.06716 0.06718 0.37659 D8 1.57537 0.00146 0.00000 0.02143 0.02153 1.59690 D9 -0.32471 0.00174 0.00000 0.01611 0.01616 -0.30855 D10 -3.05790 0.00028 0.00000 0.02710 0.02696 -3.03093 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09455 -0.00060 0.00000 -0.00017 -0.00023 2.09432 D13 -2.15768 -0.00083 0.00000 -0.00533 -0.00526 -2.16294 D14 2.15768 0.00083 0.00000 0.00533 0.00526 2.16294 D15 -2.03096 0.00023 0.00000 0.00515 0.00503 -2.02593 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09455 0.00060 0.00000 0.00017 0.00023 -2.09432 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03096 -0.00023 0.00000 -0.00515 -0.00503 2.02593 D20 1.34052 -0.00486 0.00000 -0.06149 -0.06175 1.27877 D21 -1.57537 -0.00146 0.00000 -0.02143 -0.02153 -1.59690 D22 -0.30941 -0.00368 0.00000 -0.06716 -0.06718 -0.37659 D23 3.05790 -0.00028 0.00000 -0.02710 -0.02696 3.03093 D24 -3.04260 -0.00514 0.00000 -0.05617 -0.05637 -3.09897 D25 0.32471 -0.00174 0.00000 -0.01611 -0.01616 0.30855 D26 0.30941 0.00368 0.00000 0.06716 0.06718 0.37659 D27 3.04260 0.00514 0.00000 0.05617 0.05637 3.09897 D28 -3.05790 0.00028 0.00000 0.02710 0.02696 -3.03093 D29 -0.32471 0.00174 0.00000 0.01611 0.01616 -0.30855 D30 1.34052 -0.00486 0.00000 -0.06149 -0.06175 1.27877 D31 -1.57537 -0.00146 0.00000 -0.02143 -0.02153 -1.59690 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09455 0.00060 0.00000 0.00017 0.00023 -2.09432 D34 2.15768 0.00083 0.00000 0.00533 0.00526 2.16294 D35 -2.15768 -0.00083 0.00000 -0.00533 -0.00526 -2.16294 D36 2.03096 -0.00023 0.00000 -0.00515 -0.00503 2.02593 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09455 -0.00060 0.00000 -0.00017 -0.00023 2.09432 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03096 0.00023 0.00000 0.00515 0.00503 -2.02593 D41 -1.34052 0.00486 0.00000 0.06149 0.06175 -1.27877 D42 1.57537 0.00146 0.00000 0.02143 0.02153 1.59690 Item Value Threshold Converged? Maximum Force 0.008268 0.000450 NO RMS Force 0.002751 0.000300 NO Maximum Displacement 0.091173 0.001800 NO RMS Displacement 0.034294 0.001200 NO Predicted change in Energy=-5.430834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084632 -0.893914 0.232232 2 6 0 0.238497 0.043213 1.228544 3 6 0 1.482938 0.480516 1.621799 4 6 0 2.181968 -1.388563 2.767093 5 6 0 1.070349 -2.181011 2.591456 6 6 0 0.783662 -2.762993 1.377526 7 1 0 -0.894785 -1.194319 -0.088121 8 1 0 -0.601437 0.250953 1.868283 9 1 0 0.294520 -2.144674 3.336223 10 1 0 1.567903 -2.903042 0.657226 11 1 0 -0.066334 -3.409449 1.269218 12 1 0 0.872831 -1.044544 -0.481584 13 1 0 1.582204 1.240378 2.373388 14 1 0 2.318003 0.375953 0.954557 15 1 0 3.013076 -1.482545 2.093367 16 1 0 2.410656 -0.974753 3.730728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376415 0.000000 3 C 2.403168 1.376415 0.000000 4 C 3.327012 2.862550 2.300825 0.000000 5 C 2.862550 2.738006 2.862550 1.376415 0.000000 6 C 2.300825 2.862550 3.327012 2.403168 1.376415 7 H 1.073373 2.132937 3.373792 4.201951 3.466331 8 H 2.111414 1.076062 2.111414 3.353089 3.038469 9 H 3.353089 3.038469 3.353089 2.111414 1.076062 10 H 2.533241 3.282399 3.519388 2.668756 2.123707 11 H 2.725077 3.466331 4.201951 3.373792 2.132937 12 H 1.074002 2.123707 2.668756 3.519388 3.282399 13 H 3.373792 2.132937 1.073373 2.725077 3.466331 14 H 2.668756 2.123707 1.074002 2.533241 3.282399 15 H 3.519388 3.282399 2.533241 1.074002 2.123707 16 H 4.201951 3.466331 2.725077 1.073373 2.132937 6 7 8 9 10 6 C 0.000000 7 H 2.725077 0.000000 8 H 3.353089 2.449976 0.000000 9 H 2.111414 3.747500 2.949002 0.000000 10 H 1.074002 3.088708 4.015019 3.061641 0.000000 11 H 1.073373 2.726812 3.747500 2.449976 1.817061 12 H 2.533241 1.817061 3.061641 4.015019 2.287801 13 H 4.201951 4.257024 2.449976 3.747500 4.484790 14 H 3.519388 3.724908 3.061641 4.015019 3.376813 15 H 2.668756 4.484790 4.015019 3.061641 2.483714 16 H 3.373792 5.055468 3.747500 2.449976 3.724908 11 12 13 14 15 11 H 0.000000 12 H 3.088708 0.000000 13 H 5.055468 3.724908 0.000000 14 H 4.484790 2.483714 1.817061 0.000000 15 H 3.724908 3.376813 3.088708 2.287801 0.000000 16 H 4.257024 4.484790 2.726812 3.088708 1.817061 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 1.201584 1.150412 0.189693 2 6 0 0.000000 1.369003 -0.445077 3 6 0 -1.201584 1.150412 0.189693 4 6 0 -1.201584 -1.150412 0.189693 5 6 0 0.000000 -1.369003 -0.445077 6 6 0 1.201584 -1.150412 0.189693 7 1 0 2.128512 1.363406 -0.307868 8 1 0 0.000000 1.474501 -1.515955 9 1 0 0.000000 -1.474501 -1.515955 10 1 0 1.241857 -1.143900 1.262919 11 1 0 2.128512 -1.363406 -0.307868 12 1 0 1.241857 1.143900 1.262919 13 1 0 -2.128512 1.363406 -0.307868 14 1 0 -1.241857 1.143900 1.262919 15 1 0 -1.241857 -1.143900 1.262919 16 1 0 -2.128512 -1.363406 -0.307868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5243577 3.5199728 2.3030359 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 226.3187655194 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) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (B1) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.597403035 A.U. after 12 cycles Convg = 0.2617D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250159 -0.008082795 0.007331749 2 6 0.004274890 0.005840809 -0.010078959 3 6 0.000365354 -0.007477791 0.007943416 4 6 -0.005795829 0.008996102 -0.002151097 5 6 0.009417333 -0.007909156 -0.001653555 6 6 -0.006411343 0.008391098 -0.002762764 7 1 0.000542991 -0.002152453 0.001613813 8 1 -0.000018619 0.001949330 -0.001909360 9 1 0.001524546 -0.002176815 0.000618969 10 1 0.000161695 -0.001490961 0.001443214 11 1 -0.001107850 0.002261597 -0.001090932 12 1 -0.001040634 0.001723850 -0.000526688 13 1 0.000521988 -0.002173097 0.001592942 14 1 -0.001128921 0.001637070 -0.000614423 15 1 0.000073408 -0.001577741 0.001355479 16 1 -0.001128852 0.002240953 -0.001111803 ------------------------------------------------------------------- Cartesian Forces: Max 0.010078959 RMS 0.004200431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005376414 RMS 0.001712365 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 --- 0.03422 0.01536 0.01544 0.01922 0.02011 Eigenvalues --- 0.00581 0.03571 0.03761 0.05133 0.05278 Eigenvalues --- 0.05860 0.05879 0.06319 0.06378 0.06867 Eigenvalues --- 0.07503 0.07772 0.07973 0.08156 0.08257 Eigenvalues --- 0.08879 0.09227 0.11682 0.14819 0.15412 Eigenvalues --- 0.15426 0.18574 0.32991 0.34416 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34569 0.34598 0.36904 0.38743 0.40515 Eigenvalues --- 0.42435 0.585061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00230 0.00000 0.00000 -0.00230 0.00000 R6 R7 R8 R9 R10 1 0.53277 0.00000 0.00000 -0.00230 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00230 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.53277 0.00973 -0.03431 -0.03445 0.00000 A5 A6 A7 A8 A9 1 0.00519 -0.00519 -0.10359 -0.00973 0.03431 A10 A11 A12 A13 A14 1 -0.05456 0.02148 0.03445 -0.10359 0.02148 A15 A16 A17 A18 A19 1 -0.05456 0.03431 -0.00973 0.03445 0.00000 A20 A21 A22 A23 A24 1 -0.00519 0.00519 -0.03431 0.00973 -0.03445 A25 A26 A27 A28 A29 1 0.10359 0.05456 -0.02148 0.10359 -0.02148 A30 D1 D2 D3 D4 1 0.05456 0.19626 0.19702 0.02717 0.02794 D5 D6 D7 D8 D9 1 0.05543 0.19626 0.02717 0.05619 0.19702 D10 D11 D12 D13 D14 1 0.02794 0.00000 0.02990 0.06493 -0.06493 D15 D16 D17 D18 D19 1 -0.03503 0.00000 -0.02990 0.00000 0.03503 D20 D21 D22 D23 D24 1 -0.05543 -0.05619 -0.02717 -0.02794 -0.19626 D25 D26 D27 D28 D29 1 -0.19702 -0.02717 -0.19626 -0.02794 -0.19702 D30 D31 D32 D33 D34 1 0.05543 0.05619 0.00000 0.02990 0.06493 D35 D36 D37 D38 D39 1 -0.06493 -0.03503 0.00000 -0.02990 0.00000 D40 D41 D42 1 0.03503 -0.05543 -0.05619 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.9409 Tangent TS vect // Eig F Eigenval 1 R1 0.03704 0.00230 0.00000 0.03422 2 R2 0.00309 0.00000 -0.01258 0.01536 3 R3 0.00229 0.00000 0.00000 0.01544 4 R4 -0.03704 -0.00230 0.00000 0.01922 5 R5 0.00000 0.00000 -0.00381 0.02011 6 R6 0.61994 0.53277 0.00000 0.00581 7 R7 -0.00309 0.00000 0.00131 0.03571 8 R8 -0.00229 0.00000 0.00000 0.03761 9 R9 -0.03704 -0.00230 0.00000 0.05133 10 R10 -0.00229 0.00000 0.00000 0.05278 11 R11 -0.00309 0.00000 -0.00293 0.05860 12 R12 0.03704 0.00230 0.00000 0.05879 13 R13 0.00000 0.00000 0.00000 0.06319 14 R14 0.00229 0.00000 0.00000 0.06378 15 R15 0.00309 0.00000 0.00000 0.06867 16 R16 -0.61994 -0.53277 -0.00409 0.07503 17 A1 -0.01439 0.00973 0.00000 0.07772 18 A2 -0.02297 -0.03431 0.00000 0.07973 19 A3 -0.01470 -0.03445 0.00000 0.08156 20 A4 0.00000 0.00000 -0.00238 0.08257 21 A5 0.00196 0.00519 0.00000 0.08879 22 A6 -0.00196 -0.00519 0.00000 0.09227 23 A7 -0.11841 -0.10359 0.00032 0.11682 24 A8 0.01439 -0.00973 0.00000 0.14819 25 A9 0.02297 0.03431 0.00000 0.15412 26 A10 0.01094 -0.05456 0.00000 0.15426 27 A11 -0.01630 0.02148 0.00000 0.18574 28 A12 0.01470 0.03445 0.00342 0.32991 29 A13 -0.11841 -0.10359 -0.00107 0.34416 30 A14 -0.01630 0.02148 0.00000 0.34437 31 A15 0.01094 -0.05456 0.00000 0.34437 32 A16 0.02297 0.03431 0.00000 0.34437 33 A17 0.01439 -0.00973 0.00000 0.34440 34 A18 0.01470 0.03445 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 -0.00196 -0.00519 -0.00016 0.34569 37 A21 0.00196 0.00519 0.00000 0.34598 38 A22 -0.02297 -0.03431 0.00581 0.36904 39 A23 -0.01439 0.00973 0.00000 0.38743 40 A24 -0.01470 -0.03445 0.00000 0.40515 41 A25 0.11841 0.10359 0.00000 0.42435 42 A26 -0.01094 0.05456 0.00245 0.58506 43 A27 0.01630 -0.02148 0.000001000.00000 44 A28 0.11841 0.10359 0.000001000.00000 45 A29 0.01630 -0.02148 0.000001000.00000 46 A30 -0.01094 0.05456 0.000001000.00000 47 D1 0.12527 0.19626 0.000001000.00000 48 D2 0.12555 0.19702 0.000001000.00000 49 D3 -0.02012 0.02717 0.000001000.00000 50 D4 -0.01983 0.02794 0.000001000.00000 51 D5 0.06336 0.05543 0.000001000.00000 52 D6 0.12527 0.19626 0.000001000.00000 53 D7 -0.02012 0.02717 0.000001000.00000 54 D8 0.06365 0.05619 0.000001000.00000 55 D9 0.12555 0.19702 0.000001000.00000 56 D10 -0.01983 0.02794 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01022 0.02990 0.000001000.00000 59 D13 0.02266 0.06493 0.000001000.00000 60 D14 -0.02266 -0.06493 0.000001000.00000 61 D15 -0.01244 -0.03503 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.01022 -0.02990 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01244 0.03503 0.000001000.00000 66 D20 -0.06336 -0.05543 0.000001000.00000 67 D21 -0.06365 -0.05619 0.000001000.00000 68 D22 0.02012 -0.02717 0.000001000.00000 69 D23 0.01983 -0.02794 0.000001000.00000 70 D24 -0.12527 -0.19626 0.000001000.00000 71 D25 -0.12555 -0.19702 0.000001000.00000 72 D26 0.02012 -0.02717 0.000001000.00000 73 D27 -0.12527 -0.19626 0.000001000.00000 74 D28 0.01983 -0.02794 0.000001000.00000 75 D29 -0.12555 -0.19702 0.000001000.00000 76 D30 0.06336 0.05543 0.000001000.00000 77 D31 0.06365 0.05619 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01022 0.02990 0.000001000.00000 80 D34 0.02266 0.06493 0.000001000.00000 81 D35 -0.02266 -0.06493 0.000001000.00000 82 D36 -0.01244 -0.03503 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.01022 -0.02990 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01244 0.03503 0.000001000.00000 87 D41 -0.06336 -0.05543 0.000001000.00000 88 D42 -0.06365 -0.05619 0.000001000.00000 RFO step: Lambda0=3.422311503D-02 Lambda=-7.89153802D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.02888766 RMS(Int)= 0.00047195 Iteration 2 RMS(Cart)= 0.00080626 RMS(Int)= 0.00015533 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00015533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60105 -0.00107 0.00000 0.00177 0.00177 2.60281 R2 2.02838 -0.00037 0.00000 -0.00023 -0.00023 2.02815 R3 2.02957 -0.00066 0.00000 -0.00083 -0.00083 2.02874 R4 2.60105 -0.00107 0.00000 0.00177 0.00177 2.60281 R5 2.03346 -0.00074 0.00000 0.00008 0.00008 2.03354 R6 4.34793 -0.00538 0.00000 -0.11982 -0.11982 4.22811 R7 2.02838 -0.00037 0.00000 -0.00023 -0.00023 2.02815 R8 2.02957 -0.00066 0.00000 -0.00083 -0.00083 2.02874 R9 2.60105 -0.00107 0.00000 0.00177 0.00177 2.60281 R10 2.02957 -0.00066 0.00000 -0.00083 -0.00083 2.02874 R11 2.02838 -0.00037 0.00000 -0.00023 -0.00023 2.02815 R12 2.60105 -0.00107 0.00000 0.00177 0.00177 2.60281 R13 2.03346 -0.00074 0.00000 0.00008 0.00008 2.03354 R14 2.02957 -0.00066 0.00000 -0.00083 -0.00083 2.02874 R15 2.02838 -0.00037 0.00000 -0.00023 -0.00023 2.02815 R16 4.34793 -0.00538 0.00000 -0.11982 -0.11982 4.22811 A1 2.10434 0.00035 0.00000 -0.00359 -0.00360 2.10074 A2 2.08810 -0.00043 0.00000 -0.00278 -0.00296 2.08515 A3 2.01754 0.00012 0.00000 -0.00358 -0.00368 2.01386 A4 2.12256 0.00379 0.00000 0.00534 0.00492 2.12749 A5 2.06522 -0.00213 0.00000 -0.00716 -0.00730 2.05792 A6 2.06522 -0.00213 0.00000 -0.00716 -0.00730 2.05792 A7 1.73028 0.00101 0.00000 0.03047 0.02999 1.76028 A8 2.10434 0.00035 0.00000 -0.00359 -0.00360 2.10074 A9 2.08810 -0.00043 0.00000 -0.00278 -0.00296 2.08515 A10 1.77056 -0.00069 0.00000 -0.00750 -0.00726 1.76329 A11 1.56473 -0.00052 0.00000 0.00042 0.00052 1.56526 A12 2.01754 0.00012 0.00000 -0.00358 -0.00368 2.01386 A13 1.73028 0.00101 0.00000 0.03047 0.02999 1.76028 A14 1.56473 -0.00052 0.00000 0.00042 0.00052 1.56526 A15 1.77056 -0.00069 0.00000 -0.00750 -0.00726 1.76329 A16 2.08810 -0.00043 0.00000 -0.00278 -0.00296 2.08515 A17 2.10434 0.00035 0.00000 -0.00359 -0.00360 2.10074 A18 2.01754 0.00012 0.00000 -0.00358 -0.00368 2.01386 A19 2.12256 0.00379 0.00000 0.00534 0.00492 2.12749 A20 2.06522 -0.00213 0.00000 -0.00716 -0.00730 2.05792 A21 2.06522 -0.00213 0.00000 -0.00716 -0.00730 2.05792 A22 2.08810 -0.00043 0.00000 -0.00278 -0.00296 2.08515 A23 2.10434 0.00035 0.00000 -0.00359 -0.00360 2.10074 A24 2.01754 0.00012 0.00000 -0.00358 -0.00368 2.01386 A25 1.73028 0.00101 0.00000 0.03047 0.02999 1.76028 A26 1.77056 -0.00069 0.00000 -0.00750 -0.00726 1.76329 A27 1.56473 -0.00052 0.00000 0.00042 0.00052 1.56526 A28 1.73028 0.00101 0.00000 0.03047 0.02999 1.76028 A29 1.56473 -0.00052 0.00000 0.00042 0.00052 1.56526 A30 1.77056 -0.00069 0.00000 -0.00750 -0.00726 1.76329 D1 -3.09897 -0.00329 0.00000 -0.05005 -0.05021 3.13401 D2 0.30855 -0.00092 0.00000 -0.01014 -0.01021 0.29835 D3 -0.37659 -0.00316 0.00000 -0.07801 -0.07799 -0.45457 D4 3.03093 -0.00079 0.00000 -0.03810 -0.03798 2.99295 D5 -1.27877 0.00327 0.00000 0.06030 0.06047 -1.21830 D6 3.09897 0.00329 0.00000 0.05005 0.05021 -3.13401 D7 0.37659 0.00316 0.00000 0.07801 0.07799 0.45457 D8 1.59690 0.00090 0.00000 0.02039 0.02047 1.61736 D9 -0.30855 0.00092 0.00000 0.01014 0.01021 -0.29835 D10 -3.03093 0.00079 0.00000 0.03810 0.03798 -2.99295 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09432 -0.00044 0.00000 -0.00013 -0.00006 2.09426 D13 -2.16294 -0.00050 0.00000 -0.00441 -0.00437 -2.16731 D14 2.16294 0.00050 0.00000 0.00441 0.00437 2.16731 D15 -2.02593 0.00006 0.00000 0.00427 0.00431 -2.02162 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09432 0.00044 0.00000 0.00013 0.00006 -2.09426 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02593 -0.00006 0.00000 -0.00427 -0.00431 2.02162 D20 1.27877 -0.00327 0.00000 -0.06030 -0.06047 1.21830 D21 -1.59690 -0.00090 0.00000 -0.02039 -0.02047 -1.61736 D22 -0.37659 -0.00316 0.00000 -0.07801 -0.07799 -0.45457 D23 3.03093 -0.00079 0.00000 -0.03810 -0.03798 2.99295 D24 -3.09897 -0.00329 0.00000 -0.05005 -0.05021 3.13401 D25 0.30855 -0.00092 0.00000 -0.01014 -0.01021 0.29835 D26 0.37659 0.00316 0.00000 0.07801 0.07799 0.45457 D27 3.09897 0.00329 0.00000 0.05005 0.05021 -3.13401 D28 -3.03093 0.00079 0.00000 0.03810 0.03798 -2.99295 D29 -0.30855 0.00092 0.00000 0.01014 0.01021 -0.29835 D30 1.27877 -0.00327 0.00000 -0.06030 -0.06047 1.21830 D31 -1.59690 -0.00090 0.00000 -0.02039 -0.02047 -1.61736 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09432 0.00044 0.00000 0.00013 0.00006 -2.09426 D34 2.16294 0.00050 0.00000 0.00441 0.00437 2.16731 D35 -2.16294 -0.00050 0.00000 -0.00441 -0.00437 -2.16731 D36 2.02593 -0.00006 0.00000 -0.00427 -0.00431 2.02162 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09432 -0.00044 0.00000 -0.00013 -0.00006 2.09426 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.02593 0.00006 0.00000 0.00427 0.00431 -2.02162 D41 -1.27877 0.00327 0.00000 0.06030 0.06047 -1.21830 D42 1.59690 0.00090 0.00000 0.02039 0.02047 1.61736 Item Value Threshold Converged? Maximum Force 0.005376 0.000450 NO RMS Force 0.001712 0.000300 NO Maximum Displacement 0.068609 0.001800 NO RMS Displacement 0.028961 0.001200 NO Predicted change in Energy=-3.437299D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090824 -0.920775 0.248304 2 6 0 0.247511 0.048849 1.213898 3 6 0 1.492000 0.456477 1.640724 4 6 0 2.171766 -1.361096 2.754457 5 6 0 1.084912 -2.190209 2.585899 6 6 0 0.770590 -2.738348 1.362037 7 1 0 -0.890907 -1.224730 -0.061018 8 1 0 -0.599607 0.282853 1.834889 9 1 0 0.321859 -2.180980 3.344623 10 1 0 1.546280 -2.886547 0.634794 11 1 0 -0.086380 -3.375889 1.257123 12 1 0 0.870126 -1.078635 -0.473019 13 1 0 1.585459 1.209354 2.399872 14 1 0 2.334056 0.360300 0.981762 15 1 0 3.010210 -1.447613 2.089575 16 1 0 2.389986 -0.941805 3.718013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377350 0.000000 3 C 2.408101 1.377350 0.000000 4 C 3.287097 2.839723 2.237421 0.000000 5 C 2.839723 2.756268 2.839723 1.377350 0.000000 6 C 2.237421 2.839723 3.287097 2.408101 1.377350 7 H 1.073249 2.131528 3.376482 4.162387 3.441247 8 H 2.107763 1.076103 2.107763 3.350923 3.085070 9 H 3.350923 3.085070 3.350923 2.107763 1.076103 10 H 2.476285 3.261704 3.491511 2.685369 2.122395 11 H 2.660206 3.441247 4.162387 3.376482 2.131528 12 H 1.073564 2.122395 2.685369 3.491511 3.261704 13 H 3.376482 2.131528 1.073249 2.660206 3.441247 14 H 2.685369 2.122395 1.073564 2.476285 3.261704 15 H 3.491511 3.261704 2.476285 1.073564 2.122395 16 H 4.162387 3.441247 2.660206 1.073249 2.131528 6 7 8 9 10 6 C 0.000000 7 H 2.660206 0.000000 8 H 3.350923 2.439697 0.000000 9 H 2.107763 3.739466 3.032964 0.000000 10 H 1.073564 3.030787 4.011253 3.056175 0.000000 11 H 1.073249 2.648064 3.739466 2.439697 1.814477 12 H 2.476285 1.814477 3.056175 4.011253 2.225529 13 H 4.162387 4.255952 2.439697 3.739466 4.460206 14 H 3.491511 3.741670 3.056175 4.011253 3.359017 15 H 2.685369 4.460206 4.011253 3.056175 2.515952 16 H 3.376482 5.012522 3.739466 2.439697 3.741670 11 12 13 14 15 11 H 0.000000 12 H 3.030787 0.000000 13 H 5.012522 3.741670 0.000000 14 H 4.460206 2.515952 1.814477 0.000000 15 H 3.741670 3.359017 3.030787 2.225529 0.000000 16 H 4.255952 4.460206 2.648064 3.030787 1.814477 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 1.204051 1.118711 0.184794 2 6 0 0.000000 1.378134 -0.431692 3 6 0 -1.204051 1.118711 0.184794 4 6 0 -1.204051 -1.118711 0.184794 5 6 0 0.000000 -1.378134 -0.431692 6 6 0 1.204051 -1.118711 0.184794 7 1 0 2.127976 1.324032 -0.321238 8 1 0 0.000000 1.516482 -1.498865 9 1 0 0.000000 -1.516482 -1.498865 10 1 0 1.257976 -1.112765 1.256986 11 1 0 2.127976 -1.324032 -0.321238 12 1 0 1.257976 1.112765 1.256986 13 1 0 -2.127976 1.324032 -0.321238 14 1 0 -1.257976 1.112765 1.256986 15 1 0 -1.257976 -1.112765 1.256986 16 1 0 -2.127976 -1.324032 -0.321238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5268316 3.6158438 2.3335507 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 227.3640912859 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) (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) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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) = -231.600779197 A.U. after 10 cycles Convg = 0.2709D-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 0.000462747 -0.005832433 0.005018681 2 6 0.001897751 0.003946628 -0.005813323 3 6 0.000654226 -0.005644224 0.005208964 4 6 -0.003828138 0.006340809 -0.002134964 5 6 0.005253840 -0.005026947 -0.000314691 6 6 -0.004019617 0.006152600 -0.002325246 7 1 0.000181408 -0.000978685 0.000785517 8 1 -0.000063184 0.001216699 -0.001139864 9 1 0.000893827 -0.001342176 0.000428107 10 1 0.000452021 -0.001586333 0.001047443 11 1 -0.000572764 0.001037835 -0.000450122 12 1 -0.000731275 0.001577586 -0.000891274 13 1 0.000181380 -0.000978713 0.000785489 14 1 -0.000686362 0.001621732 -0.000846642 15 1 0.000496933 -0.001542187 0.001092075 16 1 -0.000572792 0.001037807 -0.000450150 ------------------------------------------------------------------- Cartesian Forces: Max 0.006340809 RMS 0.002779720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003121437 RMS 0.000941210 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 --- 0.03432 0.01486 0.01555 0.01942 0.02023 Eigenvalues --- 0.00581 0.03549 0.03858 0.05140 0.05152 Eigenvalues --- 0.05857 0.06089 0.06333 0.06385 0.06700 Eigenvalues --- 0.07633 0.07822 0.08055 0.08213 0.08249 Eigenvalues --- 0.08767 0.09442 0.11843 0.15236 0.15264 Eigenvalues --- 0.15265 0.18871 0.32965 0.34418 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34569 0.34598 0.36893 0.38675 0.40558 Eigenvalues --- 0.42356 0.581641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00272 0.00000 0.00000 -0.00272 0.00000 R6 R7 R8 R9 R10 1 0.52592 0.00000 0.00000 -0.00272 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00272 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.52592 0.01207 -0.03749 -0.03665 0.00000 A5 A6 A7 A8 A9 1 0.00607 -0.00607 -0.10267 -0.01207 0.03749 A10 A11 A12 A13 A14 1 -0.05584 0.02484 0.03665 -0.10267 0.02484 A15 A16 A17 A18 A19 1 -0.05584 0.03749 -0.01207 0.03665 0.00000 A20 A21 A22 A23 A24 1 -0.00607 0.00607 -0.03749 0.01207 -0.03665 A25 A26 A27 A28 A29 1 0.10267 0.05584 -0.02484 0.10267 -0.02484 A30 D1 D2 D3 D4 1 0.05584 0.19824 0.19925 0.03178 0.03280 D5 D6 D7 D8 D9 1 0.05353 0.19824 0.03178 0.05454 0.19925 D10 D11 D12 D13 D14 1 0.03280 0.00000 0.03308 0.07095 -0.07095 D15 D16 D17 D18 D19 1 -0.03787 0.00000 -0.03308 0.00000 0.03787 D20 D21 D22 D23 D24 1 -0.05353 -0.05454 -0.03178 -0.03280 -0.19824 D25 D26 D27 D28 D29 1 -0.19925 -0.03178 -0.19824 -0.03280 -0.19925 D30 D31 D32 D33 D34 1 0.05353 0.05454 0.00000 0.03308 0.07095 D35 D36 D37 D38 D39 1 -0.07095 -0.03787 0.00000 -0.03308 0.00000 D40 D41 D42 1 0.03787 -0.05353 -0.05454 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.9337 Tangent TS vect // Eig F Eigenval 1 R1 0.03634 0.00272 0.00000 0.03432 2 R2 0.00309 0.00000 0.00000 0.01486 3 R3 0.00229 0.00000 -0.00778 0.01555 4 R4 -0.03634 -0.00272 0.00000 0.01942 5 R5 0.00000 0.00000 -0.00207 0.02023 6 R6 0.62040 0.52592 0.00000 0.00581 7 R7 -0.00309 0.00000 0.00066 0.03549 8 R8 -0.00229 0.00000 0.00000 0.03858 9 R9 -0.03634 -0.00272 0.00000 0.05140 10 R10 -0.00229 0.00000 0.00000 0.05152 11 R11 -0.00309 0.00000 -0.00102 0.05857 12 R12 0.03634 0.00272 0.00000 0.06089 13 R13 0.00000 0.00000 0.00000 0.06333 14 R14 0.00229 0.00000 0.00000 0.06385 15 R15 0.00309 0.00000 0.00000 0.06700 16 R16 -0.62040 -0.52592 -0.00181 0.07633 17 A1 -0.01528 0.01207 0.00000 0.07822 18 A2 -0.02530 -0.03749 0.00000 0.08055 19 A3 -0.01524 -0.03665 0.00000 0.08213 20 A4 0.00000 0.00000 -0.00086 0.08249 21 A5 0.00345 0.00607 0.00000 0.08767 22 A6 -0.00345 -0.00607 0.00000 0.09442 23 A7 -0.11867 -0.10267 0.00079 0.11843 24 A8 0.01528 -0.01207 0.00000 0.15236 25 A9 0.02530 0.03749 0.00000 0.15264 26 A10 0.01036 -0.05584 0.00000 0.15265 27 A11 -0.01596 0.02484 0.00000 0.18871 28 A12 0.01524 0.03665 0.00131 0.32965 29 A13 -0.11867 -0.10267 -0.00032 0.34418 30 A14 -0.01596 0.02484 0.00000 0.34437 31 A15 0.01036 -0.05584 0.00000 0.34437 32 A16 0.02530 0.03749 0.00000 0.34437 33 A17 0.01528 -0.01207 0.00000 0.34440 34 A18 0.01524 0.03665 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 -0.00345 -0.00607 -0.00021 0.34569 37 A21 0.00345 0.00607 0.00000 0.34598 38 A22 -0.02530 -0.03749 0.00212 0.36893 39 A23 -0.01528 0.01207 0.00000 0.38675 40 A24 -0.01524 -0.03665 0.00000 0.40558 41 A25 0.11867 0.10267 0.00000 0.42356 42 A26 -0.01036 0.05584 0.00083 0.58164 43 A27 0.01596 -0.02484 0.000001000.00000 44 A28 0.11867 0.10267 0.000001000.00000 45 A29 0.01596 -0.02484 0.000001000.00000 46 A30 -0.01036 0.05584 0.000001000.00000 47 D1 0.12484 0.19824 0.000001000.00000 48 D2 0.12542 0.19925 0.000001000.00000 49 D3 -0.02030 0.03178 0.000001000.00000 50 D4 -0.01972 0.03280 0.000001000.00000 51 D5 0.06187 0.05353 0.000001000.00000 52 D6 0.12484 0.19824 0.000001000.00000 53 D7 -0.02030 0.03178 0.000001000.00000 54 D8 0.06245 0.05454 0.000001000.00000 55 D9 0.12542 0.19925 0.000001000.00000 56 D10 -0.01972 0.03280 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01003 0.03308 0.000001000.00000 59 D13 0.02311 0.07095 0.000001000.00000 60 D14 -0.02311 -0.07095 0.000001000.00000 61 D15 -0.01308 -0.03787 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.01003 -0.03308 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01308 0.03787 0.000001000.00000 66 D20 -0.06187 -0.05353 0.000001000.00000 67 D21 -0.06245 -0.05454 0.000001000.00000 68 D22 0.02030 -0.03178 0.000001000.00000 69 D23 0.01972 -0.03280 0.000001000.00000 70 D24 -0.12484 -0.19824 0.000001000.00000 71 D25 -0.12542 -0.19925 0.000001000.00000 72 D26 0.02030 -0.03178 0.000001000.00000 73 D27 -0.12484 -0.19824 0.000001000.00000 74 D28 0.01972 -0.03280 0.000001000.00000 75 D29 -0.12542 -0.19925 0.000001000.00000 76 D30 0.06187 0.05353 0.000001000.00000 77 D31 0.06245 0.05454 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01003 0.03308 0.000001000.00000 80 D34 0.02311 0.07095 0.000001000.00000 81 D35 -0.02311 -0.07095 0.000001000.00000 82 D36 -0.01308 -0.03787 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.01003 -0.03308 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01308 0.03787 0.000001000.00000 87 D41 -0.06187 -0.05353 0.000001000.00000 88 D42 -0.06245 -0.05454 0.000001000.00000 RFO step: Lambda0=3.431795984D-02 Lambda=-3.46565814D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.02401816 RMS(Int)= 0.00043071 Iteration 2 RMS(Cart)= 0.00071434 RMS(Int)= 0.00017325 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00017325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60281 -0.00034 0.00000 0.00339 0.00339 2.60621 R2 2.02815 -0.00012 0.00000 0.00035 0.00035 2.02850 R3 2.02874 -0.00016 0.00000 0.00003 0.00003 2.02877 R4 2.60281 -0.00034 0.00000 0.00339 0.00339 2.60621 R5 2.03354 -0.00034 0.00000 0.00024 0.00024 2.03378 R6 4.22811 -0.00312 0.00000 -0.11201 -0.11202 4.11610 R7 2.02815 -0.00012 0.00000 0.00035 0.00035 2.02850 R8 2.02874 -0.00016 0.00000 0.00003 0.00003 2.02877 R9 2.60281 -0.00034 0.00000 0.00339 0.00339 2.60621 R10 2.02874 -0.00016 0.00000 0.00003 0.00003 2.02877 R11 2.02815 -0.00012 0.00000 0.00035 0.00035 2.02850 R12 2.60281 -0.00034 0.00000 0.00339 0.00339 2.60621 R13 2.03354 -0.00034 0.00000 0.00024 0.00024 2.03378 R14 2.02874 -0.00016 0.00000 0.00003 0.00003 2.02877 R15 2.02815 -0.00012 0.00000 0.00035 0.00035 2.02850 R16 4.22811 -0.00312 0.00000 -0.11202 -0.11202 4.11610 A1 2.10074 0.00013 0.00000 -0.00587 -0.00604 2.09470 A2 2.08515 -0.00038 0.00000 -0.00486 -0.00532 2.07983 A3 2.01386 0.00001 0.00000 -0.00586 -0.00604 2.00783 A4 2.12749 0.00130 0.00000 0.00016 -0.00022 2.12726 A5 2.05792 -0.00081 0.00000 -0.00519 -0.00534 2.05258 A6 2.05792 -0.00081 0.00000 -0.00519 -0.00534 2.05258 A7 1.76028 0.00058 0.00000 0.02852 0.02820 1.78848 A8 2.10074 0.00013 0.00000 -0.00587 -0.00604 2.09470 A9 2.08515 -0.00038 0.00000 -0.00486 -0.00532 2.07983 A10 1.76329 -0.00032 0.00000 -0.00281 -0.00260 1.76070 A11 1.56526 0.00027 0.00000 0.01200 0.01210 1.57735 A12 2.01386 0.00001 0.00000 -0.00586 -0.00604 2.00783 A13 1.76028 0.00058 0.00000 0.02852 0.02820 1.78848 A14 1.56526 0.00027 0.00000 0.01200 0.01210 1.57735 A15 1.76329 -0.00032 0.00000 -0.00281 -0.00260 1.76070 A16 2.08515 -0.00038 0.00000 -0.00486 -0.00532 2.07983 A17 2.10074 0.00013 0.00000 -0.00587 -0.00604 2.09470 A18 2.01386 0.00001 0.00000 -0.00586 -0.00604 2.00783 A19 2.12749 0.00130 0.00000 0.00016 -0.00022 2.12726 A20 2.05792 -0.00081 0.00000 -0.00519 -0.00534 2.05258 A21 2.05792 -0.00081 0.00000 -0.00519 -0.00534 2.05258 A22 2.08515 -0.00038 0.00000 -0.00486 -0.00532 2.07983 A23 2.10074 0.00013 0.00000 -0.00587 -0.00604 2.09470 A24 2.01386 0.00001 0.00000 -0.00586 -0.00604 2.00783 A25 1.76028 0.00058 0.00000 0.02852 0.02820 1.78848 A26 1.76329 -0.00032 0.00000 -0.00281 -0.00260 1.76070 A27 1.56526 0.00027 0.00000 0.01200 0.01210 1.57735 A28 1.76028 0.00058 0.00000 0.02852 0.02820 1.78848 A29 1.56526 0.00027 0.00000 0.01200 0.01210 1.57735 A30 1.76329 -0.00032 0.00000 -0.00281 -0.00260 1.76070 D1 3.13401 -0.00167 0.00000 -0.04295 -0.04312 3.09089 D2 0.29835 -0.00030 0.00000 -0.00385 -0.00396 0.29439 D3 -0.45457 -0.00229 0.00000 -0.08643 -0.08635 -0.54092 D4 2.99295 -0.00092 0.00000 -0.04733 -0.04719 2.94577 D5 -1.21830 0.00173 0.00000 0.05679 0.05691 -1.16139 D6 -3.13401 0.00167 0.00000 0.04296 0.04312 -3.09089 D7 0.45457 0.00229 0.00000 0.08643 0.08635 0.54092 D8 1.61736 0.00036 0.00000 0.01769 0.01775 1.63511 D9 -0.29835 0.00030 0.00000 0.00386 0.00396 -0.29439 D10 -2.99295 0.00092 0.00000 0.04733 0.04719 -2.94577 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09426 -0.00027 0.00000 0.00061 0.00080 2.09506 D13 -2.16731 -0.00023 0.00000 -0.00306 -0.00301 -2.17032 D14 2.16731 0.00023 0.00000 0.00306 0.00301 2.17032 D15 -2.02162 -0.00004 0.00000 0.00367 0.00381 -2.01780 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09426 0.00027 0.00000 -0.00061 -0.00080 -2.09506 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02162 0.00004 0.00000 -0.00367 -0.00381 2.01780 D20 1.21830 -0.00173 0.00000 -0.05679 -0.05691 1.16139 D21 -1.61736 -0.00036 0.00000 -0.01769 -0.01775 -1.63511 D22 -0.45457 -0.00229 0.00000 -0.08643 -0.08635 -0.54092 D23 2.99295 -0.00092 0.00000 -0.04733 -0.04719 2.94577 D24 3.13401 -0.00167 0.00000 -0.04296 -0.04312 3.09089 D25 0.29835 -0.00030 0.00000 -0.00386 -0.00396 0.29439 D26 0.45457 0.00229 0.00000 0.08643 0.08635 0.54092 D27 -3.13401 0.00167 0.00000 0.04295 0.04312 -3.09089 D28 -2.99295 0.00092 0.00000 0.04733 0.04719 -2.94577 D29 -0.29835 0.00030 0.00000 0.00385 0.00396 -0.29439 D30 1.21830 -0.00173 0.00000 -0.05678 -0.05691 1.16139 D31 -1.61736 -0.00036 0.00000 -0.01769 -0.01775 -1.63511 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09426 0.00027 0.00000 -0.00061 -0.00080 -2.09506 D34 2.16731 0.00023 0.00000 0.00306 0.00301 2.17032 D35 -2.16731 -0.00023 0.00000 -0.00306 -0.00301 -2.17032 D36 2.02162 0.00004 0.00000 -0.00367 -0.00381 2.01780 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09426 -0.00027 0.00000 0.00061 0.00080 2.09506 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.02162 -0.00004 0.00000 0.00367 0.00381 -2.01780 D41 -1.21830 0.00173 0.00000 0.05678 0.05691 -1.16139 D42 1.61736 0.00036 0.00000 0.01769 0.01775 1.63511 Item Value Threshold Converged? Maximum Force 0.003121 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.062216 0.001800 NO RMS Displacement 0.024075 0.001200 NO Predicted change in Energy=-1.745415D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097127 -0.945430 0.263763 2 6 0 0.255453 0.054383 1.200433 3 6 0 1.500043 0.433532 1.657911 4 6 0 2.161800 -1.335887 2.742137 5 6 0 1.098192 -2.198948 2.581180 6 6 0 0.758884 -2.714849 1.347989 7 1 0 -0.887756 -1.248564 -0.036874 8 1 0 -0.597469 0.311644 1.804260 9 1 0 0.347078 -2.213904 3.351810 10 1 0 1.530354 -2.881000 0.620115 11 1 0 -0.102878 -3.347184 1.249073 12 1 0 0.864319 -1.100142 -0.471120 13 1 0 1.586094 1.183046 2.421515 14 1 0 2.345218 0.355472 1.000524 15 1 0 3.011253 -1.425386 2.091759 16 1 0 2.370971 -0.915575 3.707462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379146 0.000000 3 C 2.411091 1.379146 0.000000 4 C 3.249257 2.818486 2.178144 0.000000 5 C 2.818486 2.773837 2.818486 1.379146 0.000000 6 C 2.178144 2.818486 3.249257 2.411091 1.379146 7 H 1.073437 2.129677 3.376881 4.126781 3.420735 8 H 2.106141 1.076228 2.106141 3.347766 3.127609 9 H 3.347766 3.127609 3.347766 2.106141 1.076228 10 H 2.434657 3.252477 3.473335 2.699829 2.120786 11 H 2.603701 3.420735 4.126781 3.376881 2.129677 12 H 1.073579 2.120786 2.699829 3.473335 3.252477 13 H 3.376881 2.129677 1.073437 2.603701 3.420735 14 H 2.699829 2.120786 1.073579 2.434657 3.252477 15 H 3.473335 3.252477 2.434657 1.073579 2.120786 16 H 4.126781 3.420735 2.603701 1.073437 2.129677 6 7 8 9 10 6 C 0.000000 7 H 2.603701 0.000000 8 H 3.347766 2.430697 0.000000 9 H 2.106141 3.733614 3.108933 0.000000 10 H 1.073579 2.990607 4.015320 3.050789 0.000000 11 H 1.073437 2.583389 3.733614 2.430697 1.811177 12 H 2.434657 1.811177 3.050789 4.015320 2.192225 13 H 4.126781 4.251627 2.430697 3.733614 4.445741 14 H 3.473335 3.755162 3.050789 4.015320 3.359086 15 H 2.699829 4.445741 4.015320 3.050789 2.545115 16 H 3.376881 4.974961 3.733614 2.430697 3.755162 11 12 13 14 15 11 H 0.000000 12 H 2.990607 0.000000 13 H 4.974961 3.755162 0.000000 14 H 4.445741 2.545115 1.811177 0.000000 15 H 3.755162 3.359086 2.990607 2.192225 0.000000 16 H 4.251627 4.445741 2.583389 2.990607 1.811177 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 1.205546 1.089072 0.180364 2 6 0 0.000000 1.386919 -0.419629 3 6 0 -1.205546 1.089072 0.180364 4 6 0 -1.205546 -1.089072 0.180364 5 6 0 0.000000 -1.386919 -0.419629 6 6 0 1.205546 -1.089072 0.180364 7 1 0 2.125814 1.291695 -0.333754 8 1 0 0.000000 1.554467 -1.482735 9 1 0 0.000000 -1.554467 -1.482735 10 1 0 1.272558 -1.096113 1.251826 11 1 0 2.125814 -1.291695 -0.333754 12 1 0 1.272558 1.096113 1.251826 13 1 0 -2.125814 1.291695 -0.333754 14 1 0 -1.272558 1.096113 1.251826 15 1 0 -1.272558 -1.096113 1.251826 16 1 0 -2.125814 -1.291695 -0.333754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5331233 3.7019669 2.3611061 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 228.2861194237 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) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (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) = -231.602490368 A.U. after 10 cycles Convg = 0.2400D-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 0.000458675 -0.002864335 0.002090828 2 6 0.000176884 0.001745646 -0.001904627 3 6 0.000647586 -0.002678649 0.002278558 4 6 -0.001483363 0.003019124 -0.001212799 5 6 0.001581985 -0.002011341 0.000397498 6 6 -0.001672274 0.002833439 -0.001400530 7 1 -0.000052615 -0.000136009 0.000124654 8 1 -0.000031894 0.000379594 -0.000343365 9 1 0.000265222 -0.000414840 0.000143431 10 1 0.000393670 -0.000995582 0.000443548 11 1 -0.000147741 0.000118340 -0.000031201 12 1 -0.000304594 0.000871451 -0.000700492 13 1 -0.000010345 -0.000094460 0.000166660 14 1 -0.000206996 0.000967383 -0.000603504 15 1 0.000491268 -0.000899650 0.000540536 16 1 -0.000105470 0.000159889 0.000010806 ------------------------------------------------------------------- Cartesian Forces: Max 0.003019124 RMS 0.001212801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001113667 RMS 0.000357154 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 --- 0.03445 0.01432 0.01600 0.01964 0.02031 Eigenvalues --- 0.00582 0.03536 0.03980 0.04993 0.05199 Eigenvalues --- 0.05823 0.06285 0.06371 0.06424 0.06552 Eigenvalues --- 0.07644 0.07841 0.08142 0.08266 0.08291 Eigenvalues --- 0.08710 0.09659 0.12007 0.15088 0.15102 Eigenvalues --- 0.15655 0.19124 0.32920 0.34420 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34569 0.34598 0.36859 0.38622 0.40600 Eigenvalues --- 0.42273 0.578141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00311 0.00000 0.00000 -0.00311 0.00000 R6 R7 R8 R9 R10 1 0.51793 0.00000 0.00000 -0.00311 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00311 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.51793 0.01462 -0.04138 -0.03902 0.00000 A5 A6 A7 A8 A9 1 0.00708 -0.00708 -0.10150 -0.01462 0.04138 A10 A11 A12 A13 A14 1 -0.05660 0.02999 0.03902 -0.10150 0.02999 A15 A16 A17 A18 A19 1 -0.05660 0.04138 -0.01462 0.03902 0.00000 A20 A21 A22 A23 A24 1 -0.00708 0.00708 -0.04138 0.01462 -0.03902 A25 A26 A27 A28 A29 1 0.10150 0.05660 -0.02999 0.10150 -0.02999 A30 D1 D2 D3 D4 1 0.05660 0.19961 0.20094 0.03939 0.04072 D5 D6 D7 D8 D9 1 0.05174 0.19961 0.03939 0.05307 0.20094 D10 D11 D12 D13 D14 1 0.04072 0.00000 0.03678 0.07756 -0.07756 D15 D16 D17 D18 D19 1 -0.04079 0.00000 -0.03678 0.00000 0.04079 D20 D21 D22 D23 D24 1 -0.05174 -0.05307 -0.03939 -0.04072 -0.19961 D25 D26 D27 D28 D29 1 -0.20094 -0.03939 -0.19961 -0.04072 -0.20094 D30 D31 D32 D33 D34 1 0.05174 0.05307 0.00000 0.03678 0.07756 D35 D36 D37 D38 D39 1 -0.07756 -0.04079 0.00000 -0.03678 0.00000 D40 D41 D42 1 0.04079 -0.05174 -0.05307 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.9241 Tangent TS vect // Eig F Eigenval 1 R1 0.03568 0.00311 0.00000 0.03445 2 R2 0.00309 0.00000 0.00000 0.01432 3 R3 0.00229 0.00000 -0.00307 0.01600 4 R4 -0.03568 -0.00311 0.00000 0.01964 5 R5 0.00000 0.00000 0.00064 0.02031 6 R6 0.62072 0.51793 0.00000 0.00582 7 R7 -0.00309 0.00000 0.00021 0.03536 8 R8 -0.00229 0.00000 0.00000 0.03980 9 R9 -0.03568 -0.00311 0.00000 0.04993 10 R10 -0.00229 0.00000 0.00000 0.05199 11 R11 -0.00309 0.00000 -0.00003 0.05823 12 R12 0.03568 0.00311 0.00000 0.06285 13 R13 0.00000 0.00000 0.00000 0.06371 14 R14 0.00229 0.00000 0.00000 0.06424 15 R15 0.00309 0.00000 0.00000 0.06552 16 R16 -0.62072 -0.51793 0.00016 0.07644 17 A1 -0.01673 0.01462 0.00000 0.07841 18 A2 -0.02874 -0.04138 0.00000 0.08142 19 A3 -0.01616 -0.03902 0.00000 0.08266 20 A4 0.00000 0.00000 -0.00051 0.08291 21 A5 0.00491 0.00708 0.00000 0.08710 22 A6 -0.00491 -0.00708 0.00000 0.09659 23 A7 -0.11894 -0.10150 0.00075 0.12007 24 A8 0.01673 -0.01462 0.00000 0.15088 25 A9 0.02874 0.04138 0.00000 0.15102 26 A10 0.00972 -0.05660 0.00000 0.15655 27 A11 -0.01598 0.02999 0.00000 0.19124 28 A12 0.01616 0.03902 0.00025 0.32920 29 A13 -0.11894 -0.10150 0.00017 0.34420 30 A14 -0.01598 0.02999 0.00000 0.34437 31 A15 0.00972 -0.05660 0.00000 0.34437 32 A16 0.02874 0.04138 0.00000 0.34437 33 A17 0.01673 -0.01462 0.00000 0.34440 34 A18 0.01616 0.03902 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 -0.00491 -0.00708 -0.00021 0.34569 37 A21 0.00491 0.00708 0.00000 0.34598 38 A22 -0.02874 -0.04138 -0.00005 0.36859 39 A23 -0.01673 0.01462 0.00000 0.38622 40 A24 -0.01616 -0.03902 0.00000 0.40600 41 A25 0.11894 0.10150 0.00000 0.42273 42 A26 -0.00972 0.05660 0.00057 0.57814 43 A27 0.01598 -0.02999 0.000001000.00000 44 A28 0.11894 0.10150 0.000001000.00000 45 A29 0.01598 -0.02999 0.000001000.00000 46 A30 -0.00972 0.05660 0.000001000.00000 47 D1 0.12424 0.19961 0.000001000.00000 48 D2 0.12516 0.20094 0.000001000.00000 49 D3 -0.02018 0.03939 0.000001000.00000 50 D4 -0.01925 0.04072 0.000001000.00000 51 D5 0.06062 0.05174 0.000001000.00000 52 D6 0.12424 0.19961 0.000001000.00000 53 D7 -0.02018 0.03939 0.000001000.00000 54 D8 0.06155 0.05307 0.000001000.00000 55 D9 0.12516 0.20094 0.000001000.00000 56 D10 -0.01925 0.04072 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00944 0.03678 0.000001000.00000 59 D13 0.02349 0.07756 0.000001000.00000 60 D14 -0.02349 -0.07756 0.000001000.00000 61 D15 -0.01405 -0.04079 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00944 -0.03678 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01405 0.04079 0.000001000.00000 66 D20 -0.06062 -0.05174 0.000001000.00000 67 D21 -0.06155 -0.05307 0.000001000.00000 68 D22 0.02018 -0.03939 0.000001000.00000 69 D23 0.01925 -0.04072 0.000001000.00000 70 D24 -0.12424 -0.19961 0.000001000.00000 71 D25 -0.12516 -0.20094 0.000001000.00000 72 D26 0.02018 -0.03939 0.000001000.00000 73 D27 -0.12424 -0.19961 0.000001000.00000 74 D28 0.01925 -0.04072 0.000001000.00000 75 D29 -0.12516 -0.20094 0.000001000.00000 76 D30 0.06062 0.05174 0.000001000.00000 77 D31 0.06155 0.05307 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00944 0.03678 0.000001000.00000 80 D34 0.02349 0.07756 0.000001000.00000 81 D35 -0.02349 -0.07756 0.000001000.00000 82 D36 -0.01405 -0.04079 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00944 -0.03678 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01405 0.04079 0.000001000.00000 87 D41 -0.06062 -0.05174 0.000001000.00000 88 D42 -0.06155 -0.05307 0.000001000.00000 RFO step: Lambda0=3.445005273D-02 Lambda=-5.99313321D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01248518 RMS(Int)= 0.00016952 Iteration 2 RMS(Cart)= 0.00023416 RMS(Int)= 0.00009288 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60621 0.00026 0.00000 0.00358 0.00358 2.60979 R2 2.02850 0.00005 0.00000 0.00070 0.00070 2.02920 R3 2.02877 0.00014 0.00000 0.00087 0.00087 2.02964 R4 2.60621 0.00026 0.00000 0.00358 0.00358 2.60979 R5 2.03378 -0.00008 0.00000 0.00026 0.00026 2.03404 R6 4.11610 -0.00111 0.00000 -0.06947 -0.06947 4.04663 R7 2.02850 0.00005 0.00000 0.00070 0.00070 2.02920 R8 2.02877 0.00014 0.00000 0.00087 0.00087 2.02964 R9 2.60621 0.00026 0.00000 0.00358 0.00358 2.60979 R10 2.02877 0.00014 0.00000 0.00087 0.00087 2.02964 R11 2.02850 0.00005 0.00000 0.00070 0.00070 2.02920 R12 2.60621 0.00026 0.00000 0.00358 0.00358 2.60979 R13 2.03378 -0.00008 0.00000 0.00026 0.00026 2.03404 R14 2.02877 0.00014 0.00000 0.00087 0.00087 2.02964 R15 2.02850 0.00005 0.00000 0.00070 0.00070 2.02920 R16 4.11610 -0.00111 0.00000 -0.06947 -0.06947 4.04663 A1 2.09470 -0.00002 0.00000 -0.00565 -0.00578 2.08892 A2 2.07983 -0.00022 0.00000 -0.00438 -0.00467 2.07516 A3 2.00783 -0.00004 0.00000 -0.00529 -0.00544 2.00238 A4 2.12726 0.00022 0.00000 -0.00219 -0.00232 2.12494 A5 2.05258 -0.00017 0.00000 -0.00251 -0.00258 2.05000 A6 2.05258 -0.00017 0.00000 -0.00251 -0.00258 2.05000 A7 1.78848 0.00015 0.00000 0.01586 0.01579 1.80427 A8 2.09470 -0.00002 0.00000 -0.00565 -0.00578 2.08892 A9 2.07983 -0.00022 0.00000 -0.00438 -0.00467 2.07516 A10 1.76070 -0.00003 0.00000 0.00168 0.00176 1.76246 A11 1.57735 0.00048 0.00000 0.01479 0.01482 1.59218 A12 2.00783 -0.00004 0.00000 -0.00529 -0.00544 2.00238 A13 1.78848 0.00015 0.00000 0.01586 0.01579 1.80427 A14 1.57735 0.00048 0.00000 0.01479 0.01482 1.59218 A15 1.76070 -0.00003 0.00000 0.00168 0.00176 1.76246 A16 2.07983 -0.00022 0.00000 -0.00438 -0.00467 2.07516 A17 2.09470 -0.00002 0.00000 -0.00565 -0.00578 2.08892 A18 2.00783 -0.00004 0.00000 -0.00529 -0.00544 2.00238 A19 2.12726 0.00022 0.00000 -0.00219 -0.00232 2.12494 A20 2.05258 -0.00017 0.00000 -0.00251 -0.00258 2.05000 A21 2.05258 -0.00017 0.00000 -0.00251 -0.00258 2.05000 A22 2.07983 -0.00022 0.00000 -0.00438 -0.00467 2.07516 A23 2.09470 -0.00002 0.00000 -0.00565 -0.00578 2.08892 A24 2.00783 -0.00004 0.00000 -0.00529 -0.00544 2.00238 A25 1.78848 0.00015 0.00000 0.01586 0.01579 1.80427 A26 1.76070 -0.00003 0.00000 0.00168 0.00176 1.76246 A27 1.57735 0.00048 0.00000 0.01479 0.01482 1.59218 A28 1.78848 0.00015 0.00000 0.01586 0.01579 1.80427 A29 1.57735 0.00048 0.00000 0.01479 0.01482 1.59218 A30 1.76070 -0.00003 0.00000 0.00168 0.00176 1.76246 D1 3.09089 -0.00037 0.00000 -0.02089 -0.02097 3.06992 D2 0.29439 0.00007 0.00000 0.00331 0.00324 0.29763 D3 -0.54092 -0.00103 0.00000 -0.05712 -0.05706 -0.59798 D4 2.94577 -0.00058 0.00000 -0.03292 -0.03285 2.91291 D5 -1.16139 0.00043 0.00000 0.03153 0.03156 -1.12983 D6 -3.09089 0.00037 0.00000 0.02089 0.02097 -3.06992 D7 0.54092 0.00103 0.00000 0.05712 0.05706 0.59798 D8 1.63511 -0.00002 0.00000 0.00733 0.00735 1.64246 D9 -0.29439 -0.00007 0.00000 -0.00331 -0.00324 -0.29763 D10 -2.94577 0.00058 0.00000 0.03292 0.03285 -2.91291 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09506 -0.00008 0.00000 0.00146 0.00156 2.09662 D13 -2.17032 -0.00002 0.00000 -0.00059 -0.00055 -2.17087 D14 2.17032 0.00002 0.00000 0.00059 0.00055 2.17087 D15 -2.01780 -0.00006 0.00000 0.00204 0.00211 -2.01569 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09506 0.00008 0.00000 -0.00146 -0.00156 -2.09662 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01780 0.00006 0.00000 -0.00204 -0.00211 2.01569 D20 1.16139 -0.00043 0.00000 -0.03153 -0.03156 1.12983 D21 -1.63511 0.00002 0.00000 -0.00733 -0.00735 -1.64246 D22 -0.54092 -0.00103 0.00000 -0.05712 -0.05706 -0.59798 D23 2.94577 -0.00058 0.00000 -0.03292 -0.03285 2.91291 D24 3.09089 -0.00037 0.00000 -0.02089 -0.02097 3.06992 D25 0.29439 0.00007 0.00000 0.00331 0.00324 0.29763 D26 0.54092 0.00103 0.00000 0.05712 0.05706 0.59798 D27 -3.09089 0.00037 0.00000 0.02089 0.02097 -3.06992 D28 -2.94577 0.00058 0.00000 0.03292 0.03285 -2.91291 D29 -0.29439 -0.00007 0.00000 -0.00331 -0.00324 -0.29763 D30 1.16139 -0.00043 0.00000 -0.03153 -0.03156 1.12983 D31 -1.63511 0.00002 0.00000 -0.00733 -0.00735 -1.64246 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09506 0.00008 0.00000 -0.00146 -0.00156 -2.09662 D34 2.17032 0.00002 0.00000 0.00059 0.00055 2.17087 D35 -2.17032 -0.00002 0.00000 -0.00059 -0.00055 -2.17087 D36 2.01780 0.00006 0.00000 -0.00204 -0.00211 2.01569 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09506 -0.00008 0.00000 0.00146 0.00156 2.09662 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01780 -0.00006 0.00000 0.00204 0.00211 -2.01569 D41 -1.16139 0.00043 0.00000 0.03153 0.03156 -1.12983 D42 1.63511 -0.00002 0.00000 0.00733 0.00735 1.64246 Item Value Threshold Converged? Maximum Force 0.001114 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.029397 0.001800 NO RMS Displacement 0.012531 0.001200 NO Predicted change in Energy=-3.094453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101383 -0.960739 0.273107 2 6 0 0.260133 0.056193 1.193933 3 6 0 1.505319 0.419225 1.668269 4 6 0 2.155907 -1.320331 2.734196 5 6 0 1.104868 -2.202474 2.577950 6 6 0 0.751971 -2.700295 1.339034 7 1 0 -0.886239 -1.260114 -0.023602 8 1 0 -0.595377 0.324426 1.789512 9 1 0 0.359554 -2.228887 3.354076 10 1 0 1.523312 -2.884006 0.614571 11 1 0 -0.111357 -3.332008 1.245968 12 1 0 0.858770 -1.107140 -0.474218 13 1 0 1.585340 1.169264 2.432531 14 1 0 2.350168 0.358794 1.007860 15 1 0 3.014710 -1.418072 2.096649 16 1 0 2.360222 -0.902630 3.702101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381041 0.000000 3 C 2.412843 1.381041 0.000000 4 C 3.226040 2.803781 2.141383 0.000000 5 C 2.803781 2.780407 2.803781 1.381041 0.000000 6 C 2.141383 2.803781 3.226040 2.412843 1.381041 7 H 1.073806 2.128198 3.376707 4.106547 3.408903 8 H 2.106326 1.076365 2.106326 3.341739 3.146060 9 H 3.341739 3.146060 3.341739 2.106326 1.076365 10 H 2.416078 3.252084 3.467266 2.708886 2.120009 11 H 2.571892 3.408903 4.106547 3.376707 2.128198 12 H 1.074040 2.120009 2.708886 3.467266 3.252084 13 H 3.376707 2.128198 1.073806 2.571892 3.408903 14 H 2.708886 2.120009 1.074040 2.416078 3.252084 15 H 3.467266 3.252084 2.416078 1.074040 2.120009 16 H 4.106547 3.408903 2.571892 1.073806 2.128198 6 7 8 9 10 6 C 0.000000 7 H 2.571892 0.000000 8 H 3.341739 2.425439 0.000000 9 H 2.106326 3.728167 3.143113 0.000000 10 H 1.074040 2.974932 4.020369 3.047688 0.000000 11 H 1.073806 2.550489 3.728167 2.425439 1.808732 12 H 2.416078 1.808732 3.047688 4.020369 2.187311 13 H 4.106547 4.247725 2.425439 3.728167 4.442727 14 H 3.467266 3.762859 3.047688 4.020369 3.369587 15 H 2.708886 4.442727 4.020369 3.047688 2.563160 16 H 3.376707 4.954610 3.728167 2.425439 3.762859 11 12 13 14 15 11 H 0.000000 12 H 2.974932 0.000000 13 H 4.954610 3.762859 0.000000 14 H 4.442727 2.563160 1.808732 0.000000 15 H 3.762859 3.369587 2.974932 2.187311 0.000000 16 H 4.247725 4.442727 2.550489 2.974932 1.808732 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 1.206422 1.070691 0.178114 2 6 0 0.000000 1.390203 -0.413267 3 6 0 -1.206422 1.070691 0.178114 4 6 0 -1.206422 -1.070691 0.178114 5 6 0 0.000000 -1.390203 -0.413267 6 6 0 1.206422 -1.070691 0.178114 7 1 0 2.123863 1.275244 -0.341037 8 1 0 0.000000 1.571556 -1.474245 9 1 0 0.000000 -1.571556 -1.474245 10 1 0 1.281580 -1.093656 1.249276 11 1 0 2.123863 -1.275244 -0.341037 12 1 0 1.281580 1.093656 1.249276 13 1 0 -2.123863 1.275244 -0.341037 14 1 0 -1.281580 1.093656 1.249276 15 1 0 -1.281580 -1.093656 1.249276 16 1 0 -2.123863 -1.275244 -0.341037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356096 3.7568079 2.3789997 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 228.8287313605 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) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (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) = -231.602797294 A.U. after 9 cycles Convg = 0.7832D-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 0.000120061 -0.000381032 0.000090968 2 6 -0.000372247 0.000408614 -0.000029575 3 6 0.000231153 -0.000271837 0.000201366 4 6 -0.000006608 0.000363894 -0.000188183 5 6 -0.000092884 -0.000338351 0.000428134 6 6 -0.000117700 0.000254699 -0.000298581 7 1 -0.000072649 0.000136419 -0.000109692 8 1 0.000024828 -0.000140580 0.000114064 9 1 -0.000083648 0.000149465 -0.000063663 10 1 0.000116851 -0.000166885 0.000014373 11 1 0.000041279 -0.000168203 0.000076968 12 1 0.000008555 0.000122678 -0.000163059 13 1 -0.000040441 0.000168077 -0.000077686 14 1 0.000030833 0.000144576 -0.000140920 15 1 0.000139129 -0.000144987 0.000036512 16 1 0.000073486 -0.000136546 0.000108974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428134 RMS 0.000186057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000231176 RMS 0.000090257 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 --- 0.03455 0.01401 0.01642 0.01980 0.02035 Eigenvalues --- 0.00583 0.03530 0.04065 0.04900 0.05250 Eigenvalues --- 0.05808 0.06281 0.06409 0.06475 0.06587 Eigenvalues --- 0.07618 0.07851 0.08187 0.08288 0.08310 Eigenvalues --- 0.08689 0.09793 0.12111 0.14969 0.14992 Eigenvalues --- 0.15902 0.19257 0.32890 0.34420 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34569 0.34598 0.36832 0.38587 0.40618 Eigenvalues --- 0.42222 0.576121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00333 0.00000 0.00000 -0.00333 0.00000 R6 R7 R8 R9 R10 1 0.51251 0.00000 0.00000 -0.00333 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00333 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.51251 0.01641 -0.04412 -0.04043 0.00000 A5 A6 A7 A8 A9 1 0.00780 -0.00780 -0.10063 -0.01641 0.04412 A10 A11 A12 A13 A14 1 -0.05665 0.03425 0.04043 -0.10063 0.03425 A15 A16 A17 A18 A19 1 -0.05665 0.04412 -0.01641 0.04043 0.00000 A20 A21 A22 A23 A24 1 -0.00780 0.00780 -0.04412 0.01641 -0.04043 A25 A26 A27 A28 A29 1 0.10063 0.05665 -0.03425 0.10063 -0.03425 A30 D1 D2 D3 D4 1 0.05665 0.19984 0.20140 0.04586 0.04743 D5 D6 D7 D8 D9 1 0.05070 0.19984 0.04586 0.05227 0.20140 D10 D11 D12 D13 D14 1 0.04743 0.00000 0.03939 0.08197 -0.08197 D15 D16 D17 D18 D19 1 -0.04258 0.00000 -0.03939 0.00000 0.04258 D20 D21 D22 D23 D24 1 -0.05070 -0.05227 -0.04586 -0.04743 -0.19984 D25 D26 D27 D28 D29 1 -0.20140 -0.04586 -0.19984 -0.04743 -0.20140 D30 D31 D32 D33 D34 1 0.05070 0.05227 0.00000 0.03939 0.08197 D35 D36 D37 D38 D39 1 -0.08197 -0.04258 0.00000 -0.03939 0.00000 D40 D41 D42 1 0.04258 -0.05070 -0.05227 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.9167 Tangent TS vect // Eig F Eigenval 1 R1 0.03531 0.00333 0.00000 0.03455 2 R2 0.00309 0.00000 0.00000 0.01401 3 R3 0.00229 0.00000 -0.00008 0.01642 4 R4 -0.03531 -0.00333 0.00000 0.01980 5 R5 0.00000 0.00000 0.00014 0.02035 6 R6 0.62088 0.51251 0.00000 0.00583 7 R7 -0.00309 0.00000 0.00013 0.03530 8 R8 -0.00229 0.00000 0.00000 0.04065 9 R9 -0.03531 -0.00333 0.00000 0.04900 10 R10 -0.00229 0.00000 0.00000 0.05250 11 R11 -0.00309 0.00000 -0.00020 0.05808 12 R12 0.03531 0.00333 0.00000 0.06281 13 R13 0.00000 0.00000 0.00000 0.06409 14 R14 0.00229 0.00000 0.00000 0.06475 15 R15 0.00309 0.00000 0.00000 0.06587 16 R16 -0.62088 -0.51251 0.00048 0.07618 17 A1 -0.01797 0.01641 0.00000 0.07851 18 A2 -0.03155 -0.04412 0.00000 0.08187 19 A3 -0.01700 -0.04043 0.00000 0.08288 20 A4 0.00000 0.00000 -0.00029 0.08310 21 A5 0.00580 0.00780 0.00000 0.08689 22 A6 -0.00580 -0.00780 0.00000 0.09793 23 A7 -0.11905 -0.10063 0.00014 0.12111 24 A8 0.01797 -0.01641 0.00000 0.14969 25 A9 0.03155 0.04412 0.00000 0.14992 26 A10 0.00922 -0.05665 0.00000 0.15902 27 A11 -0.01617 0.03425 0.00000 0.19257 28 A12 0.01700 0.04043 -0.00012 0.32890 29 A13 -0.11905 -0.10063 0.00017 0.34420 30 A14 -0.01617 0.03425 0.00000 0.34437 31 A15 0.00922 -0.05665 0.00000 0.34437 32 A16 0.03155 0.04412 0.00000 0.34437 33 A17 0.01797 -0.01641 0.00000 0.34440 34 A18 0.01700 0.04043 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 -0.00580 -0.00780 -0.00009 0.34569 37 A21 0.00580 0.00780 0.00000 0.34598 38 A22 -0.03155 -0.04412 -0.00043 0.36832 39 A23 -0.01797 0.01641 0.00000 0.38587 40 A24 -0.01700 -0.04043 0.00000 0.40618 41 A25 0.11905 0.10063 0.00000 0.42222 42 A26 -0.00922 0.05665 0.00025 0.57612 43 A27 0.01617 -0.03425 0.000001000.00000 44 A28 0.11905 0.10063 0.000001000.00000 45 A29 0.01617 -0.03425 0.000001000.00000 46 A30 -0.00922 0.05665 0.000001000.00000 47 D1 0.12369 0.19984 0.000001000.00000 48 D2 0.12486 0.20140 0.000001000.00000 49 D3 -0.01989 0.04586 0.000001000.00000 50 D4 -0.01873 0.04743 0.000001000.00000 51 D5 0.05999 0.05070 0.000001000.00000 52 D6 0.12369 0.19984 0.000001000.00000 53 D7 -0.01989 0.04586 0.000001000.00000 54 D8 0.06115 0.05227 0.000001000.00000 55 D9 0.12486 0.20140 0.000001000.00000 56 D10 -0.01873 0.04743 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00882 0.03939 0.000001000.00000 59 D13 0.02368 0.08197 0.000001000.00000 60 D14 -0.02368 -0.08197 0.000001000.00000 61 D15 -0.01486 -0.04258 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00882 -0.03939 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01486 0.04258 0.000001000.00000 66 D20 -0.05999 -0.05070 0.000001000.00000 67 D21 -0.06115 -0.05227 0.000001000.00000 68 D22 0.01989 -0.04586 0.000001000.00000 69 D23 0.01873 -0.04743 0.000001000.00000 70 D24 -0.12369 -0.19984 0.000001000.00000 71 D25 -0.12486 -0.20140 0.000001000.00000 72 D26 0.01989 -0.04586 0.000001000.00000 73 D27 -0.12369 -0.19984 0.000001000.00000 74 D28 0.01873 -0.04743 0.000001000.00000 75 D29 -0.12486 -0.20140 0.000001000.00000 76 D30 0.05999 0.05070 0.000001000.00000 77 D31 0.06115 0.05227 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00882 0.03939 0.000001000.00000 80 D34 0.02368 0.08197 0.000001000.00000 81 D35 -0.02368 -0.08197 0.000001000.00000 82 D36 -0.01486 -0.04258 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00882 -0.03939 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01486 0.04258 0.000001000.00000 87 D41 -0.05999 -0.05070 0.000001000.00000 88 D42 -0.06115 -0.05227 0.000001000.00000 RFO step: Lambda0=3.455488455D-02 Lambda=-7.46300649D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122092 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60979 0.00023 0.00000 0.00053 0.00053 2.61031 R2 2.02920 0.00006 0.00000 0.00018 0.00018 2.02937 R3 2.02964 0.00010 0.00000 0.00032 0.00032 2.02996 R4 2.60979 0.00023 0.00000 0.00053 0.00053 2.61031 R5 2.03404 0.00001 0.00000 0.00002 0.00002 2.03405 R6 4.04663 0.00012 0.00000 0.00009 0.00009 4.04671 R7 2.02920 0.00006 0.00000 0.00018 0.00018 2.02937 R8 2.02964 0.00010 0.00000 0.00032 0.00032 2.02996 R9 2.60979 0.00023 0.00000 0.00053 0.00053 2.61031 R10 2.02964 0.00010 0.00000 0.00032 0.00032 2.02996 R11 2.02920 0.00006 0.00000 0.00018 0.00018 2.02937 R12 2.60979 0.00023 0.00000 0.00053 0.00053 2.61031 R13 2.03404 0.00001 0.00000 0.00002 0.00002 2.03405 R14 2.02964 0.00010 0.00000 0.00032 0.00032 2.02996 R15 2.02920 0.00006 0.00000 0.00018 0.00018 2.02937 R16 4.04663 0.00012 0.00000 0.00009 0.00009 4.04671 A1 2.08892 -0.00005 0.00000 -0.00078 -0.00078 2.08815 A2 2.07516 -0.00003 0.00000 -0.00046 -0.00046 2.07470 A3 2.00238 -0.00002 0.00000 -0.00054 -0.00054 2.00184 A4 2.12494 -0.00009 0.00000 -0.00070 -0.00070 2.12424 A5 2.05000 0.00004 0.00000 -0.00010 -0.00010 2.04990 A6 2.05000 0.00004 0.00000 -0.00010 -0.00010 2.04990 A7 1.80427 -0.00001 0.00000 0.00031 0.00031 1.80458 A8 2.08892 -0.00005 0.00000 -0.00078 -0.00078 2.08815 A9 2.07516 -0.00003 0.00000 -0.00046 -0.00046 2.07470 A10 1.76246 0.00006 0.00000 0.00103 0.00103 1.76349 A11 1.59218 0.00016 0.00000 0.00226 0.00226 1.59444 A12 2.00238 -0.00002 0.00000 -0.00054 -0.00054 2.00184 A13 1.80427 -0.00001 0.00000 0.00031 0.00031 1.80458 A14 1.59218 0.00016 0.00000 0.00226 0.00226 1.59444 A15 1.76246 0.00006 0.00000 0.00103 0.00103 1.76349 A16 2.07516 -0.00003 0.00000 -0.00046 -0.00046 2.07470 A17 2.08892 -0.00005 0.00000 -0.00078 -0.00078 2.08815 A18 2.00238 -0.00002 0.00000 -0.00054 -0.00054 2.00184 A19 2.12494 -0.00009 0.00000 -0.00070 -0.00070 2.12424 A20 2.05000 0.00004 0.00000 -0.00010 -0.00010 2.04990 A21 2.05000 0.00004 0.00000 -0.00010 -0.00010 2.04990 A22 2.07516 -0.00003 0.00000 -0.00046 -0.00046 2.07470 A23 2.08892 -0.00005 0.00000 -0.00078 -0.00078 2.08815 A24 2.00238 -0.00002 0.00000 -0.00054 -0.00054 2.00184 A25 1.80427 -0.00001 0.00000 0.00031 0.00031 1.80458 A26 1.76246 0.00006 0.00000 0.00103 0.00103 1.76349 A27 1.59218 0.00016 0.00000 0.00226 0.00226 1.59444 A28 1.80427 -0.00001 0.00000 0.00031 0.00031 1.80458 A29 1.59218 0.00016 0.00000 0.00226 0.00226 1.59444 A30 1.76246 0.00006 0.00000 0.00103 0.00103 1.76349 D1 3.06992 0.00012 0.00000 0.00087 0.00087 3.07078 D2 0.29763 0.00015 0.00000 0.00364 0.00364 0.30126 D3 -0.59798 -0.00010 0.00000 -0.00298 -0.00298 -0.60096 D4 2.91291 -0.00007 0.00000 -0.00021 -0.00021 2.91270 D5 -1.12983 -0.00007 0.00000 0.00026 0.00026 -1.12956 D6 -3.06992 -0.00012 0.00000 -0.00087 -0.00087 -3.07078 D7 0.59798 0.00010 0.00000 0.00298 0.00298 0.60096 D8 1.64246 -0.00010 0.00000 -0.00251 -0.00251 1.63995 D9 -0.29763 -0.00015 0.00000 -0.00364 -0.00364 -0.30126 D10 -2.91291 0.00007 0.00000 0.00021 0.00021 -2.91270 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09662 0.00001 0.00000 0.00022 0.00022 2.09684 D13 -2.17087 0.00003 0.00000 0.00030 0.00030 -2.17057 D14 2.17087 -0.00003 0.00000 -0.00030 -0.00030 2.17057 D15 -2.01569 -0.00002 0.00000 -0.00008 -0.00008 -2.01577 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09662 -0.00001 0.00000 -0.00022 -0.00022 -2.09684 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01569 0.00002 0.00000 0.00008 0.00008 2.01577 D20 1.12983 0.00007 0.00000 -0.00026 -0.00026 1.12956 D21 -1.64246 0.00010 0.00000 0.00251 0.00251 -1.63995 D22 -0.59798 -0.00010 0.00000 -0.00298 -0.00298 -0.60096 D23 2.91291 -0.00007 0.00000 -0.00021 -0.00021 2.91270 D24 3.06992 0.00012 0.00000 0.00087 0.00087 3.07078 D25 0.29763 0.00015 0.00000 0.00364 0.00364 0.30126 D26 0.59798 0.00010 0.00000 0.00298 0.00298 0.60096 D27 -3.06992 -0.00012 0.00000 -0.00087 -0.00087 -3.07078 D28 -2.91291 0.00007 0.00000 0.00021 0.00021 -2.91270 D29 -0.29763 -0.00015 0.00000 -0.00364 -0.00364 -0.30126 D30 1.12983 0.00007 0.00000 -0.00026 -0.00026 1.12956 D31 -1.64246 0.00010 0.00000 0.00251 0.00251 -1.63995 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09662 -0.00001 0.00000 -0.00022 -0.00022 -2.09684 D34 2.17087 -0.00003 0.00000 -0.00030 -0.00030 2.17057 D35 -2.17087 0.00003 0.00000 0.00030 0.00030 -2.17057 D36 2.01569 0.00002 0.00000 0.00008 0.00008 2.01577 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09662 0.00001 0.00000 0.00022 0.00022 2.09684 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01569 -0.00002 0.00000 -0.00008 -0.00008 -2.01577 D41 -1.12983 -0.00007 0.00000 0.00026 0.00026 -1.12956 D42 1.64246 -0.00010 0.00000 -0.00251 -0.00251 1.63995 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.003830 0.001800 NO RMS Displacement 0.001221 0.001200 NO Predicted change in Energy=-3.728884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101455 -0.960737 0.273020 2 6 0 0.259780 0.056633 1.193853 3 6 0 1.505399 0.419235 1.668190 4 6 0 2.156001 -1.320358 2.734140 5 6 0 1.104821 -2.202854 2.578373 6 6 0 0.752057 -2.700330 1.338970 7 1 0 -0.886417 -1.259144 -0.024168 8 1 0 -0.595352 0.323125 1.790774 9 1 0 0.358550 -2.227438 3.353652 10 1 0 1.524236 -2.886017 0.615654 11 1 0 -0.110853 -3.332863 1.246521 12 1 0 0.858202 -1.105164 -0.475578 13 1 0 1.585018 1.170092 2.431822 14 1 0 2.349585 0.360754 1.006485 15 1 0 3.015618 -1.420099 2.097717 16 1 0 2.360582 -0.903627 3.702510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381319 0.000000 3 C 2.412857 1.381319 0.000000 4 C 3.226081 2.804326 2.141428 0.000000 5 C 2.804326 2.781416 2.804326 1.381319 0.000000 6 C 2.141428 2.804326 3.226081 2.412857 1.381319 7 H 1.073899 2.128054 3.376657 4.107106 3.410107 8 H 2.106518 1.076375 2.106518 3.340796 3.145071 9 H 3.340796 3.145071 3.340796 2.106518 1.076375 10 H 2.418347 3.254590 3.468844 2.708948 2.120114 11 H 2.572889 3.410107 4.107106 3.376657 2.128054 12 H 1.074209 2.120114 2.708948 3.468844 3.254590 13 H 3.376657 2.128054 1.073899 2.572889 3.410107 14 H 2.708948 2.120114 1.074209 2.418347 3.254590 15 H 3.468844 3.254590 2.418347 1.074209 2.120114 16 H 4.107106 3.410107 2.572889 1.073899 2.128054 6 7 8 9 10 6 C 0.000000 7 H 2.572889 0.000000 8 H 3.340796 2.425347 0.000000 9 H 2.106518 3.727895 3.139728 0.000000 10 H 1.074209 2.977807 4.021461 3.047816 0.000000 11 H 1.073899 2.552736 3.727895 2.425347 1.808640 12 H 2.418347 1.808640 3.047816 4.021461 2.192219 13 H 4.107106 4.247477 2.425347 3.727895 4.444567 14 H 3.468844 3.762715 3.047816 4.021461 3.372754 15 H 2.708948 4.444567 4.021461 3.047816 2.563132 16 H 3.376657 4.955555 3.727895 2.425347 3.762715 11 12 13 14 15 11 H 0.000000 12 H 2.977807 0.000000 13 H 4.955555 3.762715 0.000000 14 H 4.444567 2.563132 1.808640 0.000000 15 H 3.762715 3.372754 2.977807 2.192219 0.000000 16 H 4.247477 4.444567 2.552736 2.977807 1.808640 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 1.206429 1.070714 0.178234 2 6 0 0.000000 1.390708 -0.413523 3 6 0 -1.206429 1.070714 0.178234 4 6 0 -1.206429 -1.070714 0.178234 5 6 0 0.000000 -1.390708 -0.413523 6 6 0 1.206429 -1.070714 0.178234 7 1 0 2.123739 1.276368 -0.340907 8 1 0 0.000000 1.569864 -1.474883 9 1 0 0.000000 -1.569864 -1.474883 10 1 0 1.281566 -1.096109 1.249511 11 1 0 2.123739 -1.276368 -0.340907 12 1 0 1.281566 1.096109 1.249511 13 1 0 -2.123739 1.276368 -0.340907 14 1 0 -1.281566 1.096109 1.249511 15 1 0 -1.281566 -1.096109 1.249511 16 1 0 -2.123739 -1.276368 -0.340907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351426 3.7548137 2.3783608 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 228.7917638362 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) = -231.602801464 A.U. after 8 cycles Convg = 0.4036D-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 0.000037514 -0.000149931 0.000001743 2 6 -0.000089476 -0.000017669 0.000107516 3 6 0.000110728 -0.000077967 0.000074499 4 6 0.000029267 0.000139843 -0.000058966 5 6 -0.000114199 0.000048436 0.000067009 6 6 -0.000043946 0.000067879 -0.000131722 7 1 -0.000017030 0.000032009 -0.000046036 8 1 0.000014460 -0.000066022 0.000050752 9 1 -0.000036149 0.000069299 -0.000032167 10 1 0.000010599 0.000010524 -0.000016028 11 1 0.000015838 -0.000055874 0.000007815 12 1 0.000018685 -0.000011097 -0.000002780 13 1 0.000004174 0.000052851 -0.000024964 14 1 0.000015289 -0.000014435 -0.000006155 15 1 0.000007203 0.000007186 -0.000019403 16 1 0.000037043 -0.000035032 0.000028887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149931 RMS 0.000058676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000155266 RMS 0.000037926 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 --- 0.03456 0.00583 0.01400 0.01810 0.01982 Eigenvalues --- 0.00183 0.04072 0.04594 0.04895 0.05259 Eigenvalues --- 0.06156 0.06276 0.06417 0.06485 0.06594 Eigenvalues --- 0.07436 0.07851 0.08183 0.08283 0.08336 Eigenvalues --- 0.08684 0.09798 0.12067 0.14954 0.14978 Eigenvalues --- 0.15907 0.19256 0.32882 0.34391 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34565 0.34598 0.36710 0.38589 0.40617 Eigenvalues --- 0.42221 0.575281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00333 0.00000 0.00000 -0.00333 0.00000 R6 R7 R8 R9 R10 1 0.51242 0.00000 0.00000 -0.00333 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00333 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.51242 0.01647 -0.04427 -0.04052 0.00000 A5 A6 A7 A8 A9 1 0.00788 -0.00788 -0.10059 -0.01647 0.04427 A10 A11 A12 A13 A14 1 -0.05650 0.03464 0.04052 -0.10059 0.03464 A15 A16 A17 A18 A19 1 -0.05650 0.04427 -0.01647 0.04052 0.00000 A20 A21 A22 A23 A24 1 -0.00788 0.00788 -0.04427 0.01647 -0.04052 A25 A26 A27 A28 A29 1 0.10059 0.05650 -0.03464 0.10059 -0.03464 A30 D1 D2 D3 D4 1 0.05650 0.19963 0.20123 0.04647 0.04806 D5 D6 D7 D8 D9 1 0.05072 0.19963 0.04647 0.05232 0.20123 D10 D11 D12 D13 D14 1 0.04806 0.00000 0.03945 0.08216 -0.08216 D15 D16 D17 D18 D19 1 -0.04270 0.00000 -0.03945 0.00000 0.04270 D20 D21 D22 D23 D24 1 -0.05072 -0.05232 -0.04647 -0.04806 -0.19963 D25 D26 D27 D28 D29 1 -0.20123 -0.04647 -0.19963 -0.04806 -0.20123 D30 D31 D32 D33 D34 1 0.05072 0.05232 0.00000 0.03945 0.08216 D35 D36 D37 D38 D39 1 -0.08216 -0.04270 0.00000 -0.03945 0.00000 D40 D41 D42 1 0.04270 -0.05072 -0.05232 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.9164 Tangent TS vect // Eig F Eigenval 1 R1 0.03530 0.00333 0.00000 0.03456 2 R2 0.00309 0.00000 0.00000 0.00583 3 R3 0.00229 0.00000 0.00000 0.01400 4 R4 -0.03530 -0.00333 0.00004 0.01810 5 R5 0.00000 0.00000 0.00000 0.01982 6 R6 0.62087 0.51242 -0.00022 0.00183 7 R7 -0.00309 0.00000 0.00000 0.04072 8 R8 -0.00229 0.00000 0.00018 0.04594 9 R9 -0.03530 -0.00333 0.00000 0.04895 10 R10 -0.00229 0.00000 0.00000 0.05259 11 R11 -0.00309 0.00000 -0.00011 0.06156 12 R12 0.03530 0.00333 0.00000 0.06276 13 R13 0.00000 0.00000 0.00000 0.06417 14 R14 0.00229 0.00000 0.00000 0.06485 15 R15 0.00309 0.00000 0.00000 0.06594 16 R16 -0.62087 -0.51242 -0.00001 0.07436 17 A1 -0.01811 0.01647 0.00000 0.07851 18 A2 -0.03183 -0.04427 0.00000 0.08183 19 A3 -0.01710 -0.04052 0.00000 0.08283 20 A4 0.00000 0.00000 0.00002 0.08336 21 A5 0.00588 0.00788 0.00000 0.08684 22 A6 -0.00588 -0.00788 0.00000 0.09798 23 A7 -0.11903 -0.10059 0.00005 0.12067 24 A8 0.01811 -0.01647 0.00000 0.14954 25 A9 0.03183 0.04427 0.00000 0.14978 26 A10 0.00918 -0.05650 0.00000 0.15907 27 A11 -0.01625 0.03464 0.00000 0.19256 28 A12 0.01710 0.04052 -0.00001 0.32882 29 A13 -0.11903 -0.10059 0.00005 0.34391 30 A14 -0.01625 0.03464 0.00000 0.34437 31 A15 0.00918 -0.05650 0.00000 0.34437 32 A16 0.03183 0.04427 0.00000 0.34437 33 A17 0.01811 -0.01647 0.00000 0.34440 34 A18 0.01710 0.04052 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 -0.00588 -0.00788 -0.00001 0.34565 37 A21 0.00588 0.00788 0.00000 0.34598 38 A22 -0.03183 -0.04427 0.00008 0.36710 39 A23 -0.01811 0.01647 0.00000 0.38589 40 A24 -0.01710 -0.04052 0.00000 0.40617 41 A25 0.11903 0.10059 0.00000 0.42221 42 A26 -0.00918 0.05650 0.00015 0.57528 43 A27 0.01625 -0.03464 0.000001000.00000 44 A28 0.11903 0.10059 0.000001000.00000 45 A29 0.01625 -0.03464 0.000001000.00000 46 A30 -0.00918 0.05650 0.000001000.00000 47 D1 0.12363 0.19963 0.000001000.00000 48 D2 0.12482 0.20123 0.000001000.00000 49 D3 -0.01983 0.04647 0.000001000.00000 50 D4 -0.01864 0.04806 0.000001000.00000 51 D5 0.06002 0.05072 0.000001000.00000 52 D6 0.12363 0.19963 0.000001000.00000 53 D7 -0.01983 0.04647 0.000001000.00000 54 D8 0.06121 0.05232 0.000001000.00000 55 D9 0.12482 0.20123 0.000001000.00000 56 D10 -0.01864 0.04806 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00873 0.03945 0.000001000.00000 59 D13 0.02367 0.08216 0.000001000.00000 60 D14 -0.02367 -0.08216 0.000001000.00000 61 D15 -0.01494 -0.04270 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00873 -0.03945 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01494 0.04270 0.000001000.00000 66 D20 -0.06002 -0.05072 0.000001000.00000 67 D21 -0.06121 -0.05232 0.000001000.00000 68 D22 0.01983 -0.04647 0.000001000.00000 69 D23 0.01864 -0.04806 0.000001000.00000 70 D24 -0.12363 -0.19963 0.000001000.00000 71 D25 -0.12482 -0.20123 0.000001000.00000 72 D26 0.01983 -0.04647 0.000001000.00000 73 D27 -0.12363 -0.19963 0.000001000.00000 74 D28 0.01864 -0.04806 0.000001000.00000 75 D29 -0.12482 -0.20123 0.000001000.00000 76 D30 0.06002 0.05072 0.000001000.00000 77 D31 0.06121 0.05232 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00873 0.03945 0.000001000.00000 80 D34 0.02367 0.08216 0.000001000.00000 81 D35 -0.02367 -0.08216 0.000001000.00000 82 D36 -0.01494 -0.04270 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00873 -0.03945 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01494 0.04270 0.000001000.00000 87 D41 -0.06002 -0.05072 0.000001000.00000 88 D42 -0.06121 -0.05232 0.000001000.00000 RFO step: Lambda0=3.456365934D-02 Lambda=-2.60887531D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01277480 RMS(Int)= 0.00007073 Iteration 2 RMS(Cart)= 0.00006146 RMS(Int)= 0.00002786 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61031 0.00009 0.00000 0.00218 0.00218 2.61249 R2 2.02937 0.00002 0.00000 0.00072 0.00072 2.03009 R3 2.02996 0.00002 0.00000 0.00053 0.00053 2.03049 R4 2.61031 0.00009 0.00000 0.00218 0.00218 2.61249 R5 2.03405 0.00000 0.00000 -0.00012 -0.00012 2.03393 R6 4.04671 -0.00016 0.00000 -0.05571 -0.05570 3.99101 R7 2.02937 0.00002 0.00000 0.00072 0.00072 2.03009 R8 2.02996 0.00002 0.00000 0.00053 0.00053 2.03049 R9 2.61031 0.00009 0.00000 0.00218 0.00218 2.61249 R10 2.02996 0.00002 0.00000 0.00053 0.00053 2.03049 R11 2.02937 0.00002 0.00000 0.00072 0.00072 2.03009 R12 2.61031 0.00009 0.00000 0.00218 0.00218 2.61249 R13 2.03405 0.00000 0.00000 -0.00012 -0.00012 2.03393 R14 2.02996 0.00002 0.00000 0.00053 0.00053 2.03049 R15 2.02937 0.00002 0.00000 0.00072 0.00072 2.03009 R16 4.04671 -0.00016 0.00000 -0.05570 -0.05570 3.99101 A1 2.08815 0.00000 0.00000 -0.00226 -0.00229 2.08586 A2 2.07470 0.00000 0.00000 -0.00208 -0.00211 2.07258 A3 2.00184 -0.00001 0.00000 -0.00338 -0.00344 1.99840 A4 2.12424 0.00002 0.00000 -0.00273 -0.00281 2.12143 A5 2.04990 -0.00001 0.00000 -0.00239 -0.00248 2.04742 A6 2.04990 -0.00001 0.00000 -0.00239 -0.00248 2.04742 A7 1.80458 -0.00003 0.00000 0.00100 0.00102 1.80559 A8 2.08815 0.00000 0.00000 -0.00226 -0.00229 2.08586 A9 2.07470 0.00000 0.00000 -0.00208 -0.00211 2.07258 A10 1.76349 0.00002 0.00000 0.00577 0.00576 1.76925 A11 1.59444 0.00003 0.00000 0.00859 0.00859 1.60303 A12 2.00184 -0.00001 0.00000 -0.00338 -0.00344 1.99840 A13 1.80458 -0.00003 0.00000 0.00100 0.00102 1.80559 A14 1.59444 0.00003 0.00000 0.00859 0.00859 1.60303 A15 1.76349 0.00002 0.00000 0.00577 0.00576 1.76925 A16 2.07470 0.00000 0.00000 -0.00208 -0.00211 2.07258 A17 2.08815 0.00000 0.00000 -0.00226 -0.00229 2.08586 A18 2.00184 -0.00001 0.00000 -0.00338 -0.00344 1.99840 A19 2.12424 0.00002 0.00000 -0.00273 -0.00281 2.12143 A20 2.04990 -0.00001 0.00000 -0.00239 -0.00248 2.04742 A21 2.04990 -0.00001 0.00000 -0.00239 -0.00248 2.04742 A22 2.07470 0.00000 0.00000 -0.00208 -0.00211 2.07258 A23 2.08815 0.00000 0.00000 -0.00226 -0.00229 2.08586 A24 2.00184 -0.00001 0.00000 -0.00338 -0.00344 1.99840 A25 1.80458 -0.00003 0.00000 0.00100 0.00102 1.80559 A26 1.76349 0.00002 0.00000 0.00577 0.00576 1.76925 A27 1.59444 0.00003 0.00000 0.00859 0.00859 1.60303 A28 1.80458 -0.00003 0.00000 0.00100 0.00102 1.80559 A29 1.59444 0.00003 0.00000 0.00859 0.00859 1.60303 A30 1.76349 0.00002 0.00000 0.00577 0.00576 1.76925 D1 3.07078 0.00005 0.00000 0.00623 0.00623 3.07701 D2 0.30126 0.00003 0.00000 0.02942 0.02941 0.33067 D3 -0.60096 0.00004 0.00000 -0.01070 -0.01069 -0.61165 D4 2.91270 0.00002 0.00000 0.01249 0.01249 2.92519 D5 -1.12956 -0.00005 0.00000 0.00058 0.00057 -1.12900 D6 -3.07078 -0.00005 0.00000 -0.00623 -0.00623 -3.07701 D7 0.60096 -0.00004 0.00000 0.01070 0.01069 0.61165 D8 1.63995 -0.00003 0.00000 -0.02262 -0.02261 1.61734 D9 -0.30126 -0.00003 0.00000 -0.02942 -0.02941 -0.33067 D10 -2.91270 -0.00002 0.00000 -0.01249 -0.01249 -2.92519 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09684 0.00000 0.00000 0.00049 0.00048 2.09732 D13 -2.17057 0.00000 0.00000 -0.00034 -0.00033 -2.17091 D14 2.17057 0.00000 0.00000 0.00034 0.00033 2.17091 D15 -2.01577 0.00000 0.00000 0.00083 0.00081 -2.01496 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09684 0.00000 0.00000 -0.00049 -0.00048 -2.09732 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01577 0.00000 0.00000 -0.00083 -0.00081 2.01496 D20 1.12956 0.00005 0.00000 -0.00058 -0.00057 1.12900 D21 -1.63995 0.00003 0.00000 0.02262 0.02261 -1.61734 D22 -0.60096 0.00004 0.00000 -0.01070 -0.01069 -0.61165 D23 2.91270 0.00002 0.00000 0.01249 0.01249 2.92519 D24 3.07078 0.00005 0.00000 0.00623 0.00623 3.07701 D25 0.30126 0.00003 0.00000 0.02942 0.02941 0.33067 D26 0.60096 -0.00004 0.00000 0.01070 0.01069 0.61165 D27 -3.07078 -0.00005 0.00000 -0.00623 -0.00623 -3.07701 D28 -2.91270 -0.00002 0.00000 -0.01249 -0.01249 -2.92519 D29 -0.30126 -0.00003 0.00000 -0.02942 -0.02941 -0.33067 D30 1.12956 0.00005 0.00000 -0.00058 -0.00057 1.12900 D31 -1.63995 0.00003 0.00000 0.02262 0.02261 -1.61734 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09684 0.00000 0.00000 -0.00049 -0.00048 -2.09732 D34 2.17057 0.00000 0.00000 0.00034 0.00033 2.17091 D35 -2.17057 0.00000 0.00000 -0.00034 -0.00033 -2.17091 D36 2.01577 0.00000 0.00000 -0.00083 -0.00081 2.01496 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09684 0.00000 0.00000 0.00049 0.00048 2.09732 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01577 0.00000 0.00000 0.00083 0.00081 -2.01496 D41 -1.12956 -0.00005 0.00000 0.00058 0.00057 -1.12900 D42 1.63995 -0.00003 0.00000 -0.02262 -0.02261 1.61734 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.053338 0.001800 NO RMS Displacement 0.012774 0.001200 NO Predicted change in Energy=-1.345243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106185 -0.972788 0.280077 2 6 0 0.262781 0.046135 1.201217 3 6 0 1.510198 0.407253 1.675316 4 6 0 2.151844 -1.308394 2.726592 5 6 0 1.099859 -2.192059 2.572689 6 6 0 0.747831 -2.688435 1.331354 7 1 0 -0.882265 -1.266410 -0.021297 8 1 0 -0.588436 0.295941 1.810702 9 1 0 0.344744 -2.199213 3.339628 10 1 0 1.523253 -2.881253 0.612974 11 1 0 -0.111922 -3.326169 1.240837 12 1 0 0.860564 -1.109341 -0.472780 13 1 0 1.589262 1.162918 2.434784 14 1 0 2.351245 0.355887 1.008585 15 1 0 3.013934 -1.416024 2.094339 16 1 0 2.359605 -0.896841 3.696919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382471 0.000000 3 C 2.412976 1.382471 0.000000 4 C 3.206679 2.780302 2.111951 0.000000 5 C 2.780302 2.755204 2.780302 1.382471 0.000000 6 C 2.111951 2.780302 3.206679 2.412976 1.382471 7 H 1.074278 2.128014 3.376910 4.093712 3.393288 8 H 2.105940 1.076311 2.105940 3.304827 3.101791 9 H 3.304827 3.101791 3.304827 2.105940 1.076311 10 H 2.400238 3.241052 3.455866 2.708578 2.120079 11 H 2.551281 3.393288 4.093712 3.376910 2.128014 12 H 1.074489 2.120079 2.708578 3.455866 3.241052 13 H 3.376910 2.128014 1.074278 2.551281 3.393288 14 H 2.708578 2.120079 1.074489 2.400238 3.241052 15 H 3.455866 3.241052 2.400238 1.074489 2.120079 16 H 4.093712 3.393288 2.551281 1.074278 2.128014 6 7 8 9 10 6 C 0.000000 7 H 2.551281 0.000000 8 H 3.304827 2.425592 0.000000 9 H 2.105940 3.697498 3.071519 0.000000 10 H 1.074489 2.965895 3.998542 3.047738 0.000000 11 H 1.074278 2.535551 3.697498 2.425592 1.807197 12 H 2.400238 1.807197 3.047738 3.998542 2.181212 13 H 4.093712 4.247636 2.425592 3.697498 4.436064 14 H 3.455866 3.761395 3.047738 3.998542 3.364692 15 H 2.708578 4.436064 3.998542 3.047738 2.561926 16 H 3.376910 4.946861 3.697498 2.425592 3.761395 11 12 13 14 15 11 H 0.000000 12 H 2.965895 0.000000 13 H 4.946861 3.761395 0.000000 14 H 4.436064 2.561926 1.807197 0.000000 15 H 3.761395 3.364692 2.965895 2.181212 0.000000 16 H 4.247636 4.436064 2.535551 2.965895 1.807197 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 1.206488 1.055975 0.178732 2 6 0 0.000000 1.377602 -0.414705 3 6 0 -1.206488 1.055975 0.178732 4 6 0 -1.206488 -1.055975 0.178732 5 6 0 0.000000 -1.377602 -0.414705 6 6 0 1.206488 -1.055975 0.178732 7 1 0 2.123818 1.267775 -0.338685 8 1 0 0.000000 1.535760 -1.479332 9 1 0 0.000000 -1.535760 -1.479332 10 1 0 1.280963 -1.090606 1.250077 11 1 0 2.123818 -1.267775 -0.338685 12 1 0 1.280963 1.090606 1.250077 13 1 0 -2.123818 1.267775 -0.338685 14 1 0 -1.280963 1.090606 1.250077 15 1 0 -1.280963 -1.090606 1.250077 16 1 0 -2.123818 -1.267775 -0.338685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5326967 3.8307286 2.4092388 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 229.5925108789 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) 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) = -231.602620983 A.U. after 9 cycles Convg = 0.5346D-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 -0.000544075 0.001765210 -0.000771986 2 6 0.000036999 0.000879288 -0.000906942 3 6 -0.000831061 0.001483124 -0.001057179 4 6 0.000374208 -0.001739550 0.000917541 5 6 0.000738515 -0.000996437 0.000242424 6 6 0.000661194 -0.001457464 0.001202733 7 1 0.000087139 -0.000181606 0.000308371 8 1 -0.000258767 0.000720482 -0.000452240 9 1 0.000281430 -0.000723906 0.000432821 10 1 0.000152922 -0.000248185 0.000282569 11 1 -0.000111862 0.000350487 -0.000017673 12 1 -0.000083283 0.000383385 -0.000104430 13 1 -0.000058495 -0.000324753 0.000163648 14 1 -0.000211786 0.000257077 -0.000232130 15 1 0.000024419 -0.000374493 0.000154870 16 1 -0.000257496 0.000207340 -0.000162396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001765210 RMS 0.000677142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003066534 RMS 0.000549154 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 --- 0.03457 0.00589 0.01398 0.01636 0.02001 Eigenvalues --- 0.00267 0.04097 0.04876 0.05077 0.05294 Eigenvalues --- 0.06236 0.06452 0.06525 0.06626 0.06778 Eigenvalues --- 0.07841 0.07847 0.08164 0.08263 0.08667 Eigenvalues --- 0.08742 0.09819 0.12114 0.14833 0.14865 Eigenvalues --- 0.15942 0.19281 0.32942 0.34392 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34566 0.34598 0.36744 0.38511 0.40578 Eigenvalues --- 0.42217 0.576171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00334 0.00000 0.00000 -0.00334 0.00000 R6 R7 R8 R9 R10 1 0.51109 0.00000 0.00000 -0.00334 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00334 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.51109 0.01688 -0.04499 -0.04098 0.00000 A5 A6 A7 A8 A9 1 0.00846 -0.00846 -0.10027 -0.01688 0.04499 A10 A11 A12 A13 A14 1 -0.05595 0.03635 0.04098 -0.10027 0.03635 A15 A16 A17 A18 A19 1 -0.05595 0.04499 -0.01688 0.04098 0.00000 A20 A21 A22 A23 A24 1 -0.00846 0.00846 -0.04499 0.01688 -0.04098 A25 A26 A27 A28 A29 1 0.10027 0.05595 -0.03635 0.10027 -0.03635 A30 D1 D2 D3 D4 1 0.05595 0.19911 0.20093 0.04917 0.05099 D5 D6 D7 D8 D9 1 0.05071 0.19911 0.04917 0.05253 0.20093 D10 D11 D12 D13 D14 1 0.05099 0.00000 0.03999 0.08344 -0.08344 D15 D16 D17 D18 D19 1 -0.04345 0.00000 -0.03999 0.00000 0.04345 D20 D21 D22 D23 D24 1 -0.05071 -0.05253 -0.04917 -0.05099 -0.19911 D25 D26 D27 D28 D29 1 -0.20093 -0.04917 -0.19911 -0.05099 -0.20093 D30 D31 D32 D33 D34 1 0.05071 0.05253 0.00000 0.03999 0.08344 D35 D36 D37 D38 D39 1 -0.08344 -0.04345 0.00000 -0.03999 0.00000 D40 D41 D42 1 0.04345 -0.05071 -0.05253 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.9140 Tangent TS vect // Eig F Eigenval 1 R1 0.03528 0.00334 0.00000 0.03457 2 R2 0.00309 0.00000 0.00000 0.00589 3 R3 0.00229 0.00000 0.00000 0.01398 4 R4 -0.03528 -0.00334 -0.00105 0.01636 5 R5 0.00000 0.00000 0.00000 0.02001 6 R6 0.62076 0.51109 0.00018 0.00267 7 R7 -0.00309 0.00000 0.00000 0.04097 8 R8 -0.00229 0.00000 0.00000 0.04876 9 R9 -0.03528 -0.00334 -0.00154 0.05077 10 R10 -0.00229 0.00000 0.00000 0.05294 11 R11 -0.00309 0.00000 0.00000 0.06236 12 R12 0.03528 0.00334 0.00000 0.06452 13 R13 0.00000 0.00000 0.00000 0.06525 14 R14 0.00229 0.00000 0.00000 0.06626 15 R15 0.00309 0.00000 -0.00194 0.06778 16 R16 -0.62076 -0.51109 0.00000 0.07841 17 A1 -0.01882 0.01688 0.00199 0.07847 18 A2 -0.03289 -0.04499 0.00000 0.08164 19 A3 -0.01755 -0.04098 0.00000 0.08263 20 A4 0.00000 0.00000 0.00000 0.08667 21 A5 0.00654 0.00846 0.00331 0.08742 22 A6 -0.00654 -0.00846 0.00000 0.09819 23 A7 -0.11893 -0.10027 -0.00045 0.12114 24 A8 0.01882 -0.01688 0.00000 0.14833 25 A9 0.03289 0.04499 0.00000 0.14865 26 A10 0.00915 -0.05595 0.00000 0.15942 27 A11 -0.01662 0.03635 0.00000 0.19281 28 A12 0.01755 0.04098 -0.00098 0.32942 29 A13 -0.11893 -0.10027 -0.00025 0.34392 30 A14 -0.01662 0.03635 0.00000 0.34437 31 A15 0.00915 -0.05595 0.00000 0.34437 32 A16 0.03289 0.04499 0.00000 0.34437 33 A17 0.01882 -0.01688 0.00000 0.34440 34 A18 0.01755 0.04098 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 -0.00654 -0.00846 0.00006 0.34566 37 A21 0.00654 0.00846 0.00000 0.34598 38 A22 -0.03289 -0.04499 -0.00077 0.36744 39 A23 -0.01882 0.01688 0.00000 0.38511 40 A24 -0.01755 -0.04098 0.00000 0.40578 41 A25 0.11893 0.10027 0.00000 0.42217 42 A26 -0.00915 0.05595 -0.00159 0.57617 43 A27 0.01662 -0.03635 0.000001000.00000 44 A28 0.11893 0.10027 0.000001000.00000 45 A29 0.01662 -0.03635 0.000001000.00000 46 A30 -0.00915 0.05595 0.000001000.00000 47 D1 0.12336 0.19911 0.000001000.00000 48 D2 0.12477 0.20093 0.000001000.00000 49 D3 -0.01962 0.04917 0.000001000.00000 50 D4 -0.01821 0.05099 0.000001000.00000 51 D5 0.06015 0.05071 0.000001000.00000 52 D6 0.12336 0.19911 0.000001000.00000 53 D7 -0.01962 0.04917 0.000001000.00000 54 D8 0.06156 0.05253 0.000001000.00000 55 D9 0.12477 0.20093 0.000001000.00000 56 D10 -0.01821 0.05099 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00843 0.03999 0.000001000.00000 59 D13 0.02372 0.08344 0.000001000.00000 60 D14 -0.02372 -0.08344 0.000001000.00000 61 D15 -0.01529 -0.04345 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00843 -0.03999 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01529 0.04345 0.000001000.00000 66 D20 -0.06015 -0.05071 0.000001000.00000 67 D21 -0.06156 -0.05253 0.000001000.00000 68 D22 0.01962 -0.04917 0.000001000.00000 69 D23 0.01821 -0.05099 0.000001000.00000 70 D24 -0.12336 -0.19911 0.000001000.00000 71 D25 -0.12477 -0.20093 0.000001000.00000 72 D26 0.01962 -0.04917 0.000001000.00000 73 D27 -0.12336 -0.19911 0.000001000.00000 74 D28 0.01821 -0.05099 0.000001000.00000 75 D29 -0.12477 -0.20093 0.000001000.00000 76 D30 0.06015 0.05071 0.000001000.00000 77 D31 0.06156 0.05253 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00843 0.03999 0.000001000.00000 80 D34 0.02372 0.08344 0.000001000.00000 81 D35 -0.02372 -0.08344 0.000001000.00000 82 D36 -0.01529 -0.04345 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00843 -0.03999 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01529 0.04345 0.000001000.00000 87 D41 -0.06015 -0.05071 0.000001000.00000 88 D42 -0.06156 -0.05253 0.000001000.00000 RFO step: Lambda0=3.457441801D-02 Lambda=-3.63948787D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01177112 RMS(Int)= 0.00005586 Iteration 2 RMS(Cart)= 0.00004911 RMS(Int)= 0.00002281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61249 -0.00030 0.00000 -0.00188 -0.00188 2.61062 R2 2.03009 -0.00012 0.00000 -0.00063 -0.00063 2.02946 R3 2.03049 -0.00003 0.00000 -0.00046 -0.00046 2.03004 R4 2.61249 -0.00030 0.00000 -0.00188 -0.00188 2.61062 R5 2.03393 0.00012 0.00000 0.00012 0.00012 2.03406 R6 3.99101 0.00307 0.00000 0.05241 0.05242 4.04343 R7 2.03009 -0.00012 0.00000 -0.00063 -0.00063 2.02946 R8 2.03049 -0.00003 0.00000 -0.00046 -0.00046 2.03004 R9 2.61249 -0.00030 0.00000 -0.00188 -0.00188 2.61062 R10 2.03049 -0.00003 0.00000 -0.00046 -0.00046 2.03004 R11 2.03009 -0.00012 0.00000 -0.00063 -0.00063 2.02946 R12 2.61249 -0.00030 0.00000 -0.00188 -0.00188 2.61062 R13 2.03393 0.00012 0.00000 0.00012 0.00012 2.03406 R14 2.03049 -0.00003 0.00000 -0.00046 -0.00046 2.03004 R15 2.03009 -0.00012 0.00000 -0.00063 -0.00063 2.02946 R16 3.99101 0.00307 0.00000 0.05242 0.05242 4.04343 A1 2.08586 -0.00004 0.00000 0.00220 0.00218 2.08804 A2 2.07258 -0.00018 0.00000 0.00182 0.00179 2.07437 A3 1.99840 0.00011 0.00000 0.00319 0.00314 2.00154 A4 2.12143 -0.00098 0.00000 0.00245 0.00239 2.12382 A5 2.04742 0.00043 0.00000 0.00240 0.00233 2.04975 A6 2.04742 0.00043 0.00000 0.00240 0.00233 2.04975 A7 1.80559 0.00048 0.00000 -0.00108 -0.00107 1.80453 A8 2.08586 -0.00004 0.00000 0.00220 0.00218 2.08804 A9 2.07258 -0.00018 0.00000 0.00182 0.00179 2.07437 A10 1.76925 -0.00014 0.00000 -0.00511 -0.00511 1.76414 A11 1.60303 -0.00015 0.00000 -0.00773 -0.00773 1.59530 A12 1.99840 0.00011 0.00000 0.00319 0.00314 2.00154 A13 1.80559 0.00048 0.00000 -0.00108 -0.00107 1.80453 A14 1.60303 -0.00015 0.00000 -0.00773 -0.00773 1.59530 A15 1.76925 -0.00014 0.00000 -0.00511 -0.00511 1.76414 A16 2.07258 -0.00018 0.00000 0.00182 0.00179 2.07437 A17 2.08586 -0.00004 0.00000 0.00220 0.00218 2.08804 A18 1.99840 0.00011 0.00000 0.00319 0.00314 2.00154 A19 2.12143 -0.00098 0.00000 0.00245 0.00239 2.12382 A20 2.04742 0.00043 0.00000 0.00240 0.00233 2.04975 A21 2.04742 0.00043 0.00000 0.00240 0.00233 2.04975 A22 2.07258 -0.00018 0.00000 0.00182 0.00179 2.07437 A23 2.08586 -0.00004 0.00000 0.00220 0.00218 2.08804 A24 1.99840 0.00011 0.00000 0.00319 0.00314 2.00154 A25 1.80559 0.00048 0.00000 -0.00108 -0.00107 1.80453 A26 1.76925 -0.00014 0.00000 -0.00511 -0.00511 1.76414 A27 1.60303 -0.00015 0.00000 -0.00773 -0.00773 1.59530 A28 1.80559 0.00048 0.00000 -0.00108 -0.00107 1.80453 A29 1.60303 -0.00015 0.00000 -0.00773 -0.00773 1.59530 A30 1.76925 -0.00014 0.00000 -0.00511 -0.00511 1.76414 D1 3.07701 -0.00033 0.00000 -0.00517 -0.00517 3.07184 D2 0.33067 -0.00013 0.00000 -0.02617 -0.02618 0.30449 D3 -0.61165 -0.00052 0.00000 0.01012 0.01014 -0.60151 D4 2.92519 -0.00032 0.00000 -0.01088 -0.01088 2.91432 D5 -1.12900 0.00047 0.00000 -0.00090 -0.00091 -1.12990 D6 -3.07701 0.00033 0.00000 0.00517 0.00517 -3.07184 D7 0.61165 0.00052 0.00000 -0.01012 -0.01014 0.60151 D8 1.61734 0.00028 0.00000 0.02010 0.02011 1.63745 D9 -0.33067 0.00013 0.00000 0.02617 0.02618 -0.30449 D10 -2.92519 0.00032 0.00000 0.01088 0.01088 -2.91432 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09732 -0.00015 0.00000 -0.00057 -0.00058 2.09675 D13 -2.17091 -0.00009 0.00000 0.00019 0.00020 -2.17071 D14 2.17091 0.00009 0.00000 -0.00019 -0.00020 2.17071 D15 -2.01496 -0.00006 0.00000 -0.00076 -0.00078 -2.01573 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09732 0.00015 0.00000 0.00057 0.00058 -2.09675 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01496 0.00006 0.00000 0.00076 0.00078 2.01573 D20 1.12900 -0.00047 0.00000 0.00090 0.00091 1.12990 D21 -1.61734 -0.00028 0.00000 -0.02010 -0.02011 -1.63745 D22 -0.61165 -0.00052 0.00000 0.01012 0.01014 -0.60151 D23 2.92519 -0.00032 0.00000 -0.01088 -0.01088 2.91432 D24 3.07701 -0.00033 0.00000 -0.00517 -0.00517 3.07184 D25 0.33067 -0.00013 0.00000 -0.02617 -0.02618 0.30449 D26 0.61165 0.00052 0.00000 -0.01012 -0.01014 0.60151 D27 -3.07701 0.00033 0.00000 0.00517 0.00517 -3.07184 D28 -2.92519 0.00032 0.00000 0.01088 0.01088 -2.91432 D29 -0.33067 0.00013 0.00000 0.02617 0.02618 -0.30449 D30 1.12900 -0.00047 0.00000 0.00090 0.00091 1.12990 D31 -1.61734 -0.00028 0.00000 -0.02010 -0.02011 -1.63745 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09732 0.00015 0.00000 0.00057 0.00058 -2.09675 D34 2.17091 0.00009 0.00000 -0.00019 -0.00020 2.17071 D35 -2.17091 -0.00009 0.00000 0.00019 0.00020 -2.17071 D36 2.01496 0.00006 0.00000 0.00077 0.00078 2.01573 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09732 -0.00015 0.00000 -0.00057 -0.00058 2.09675 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01496 -0.00006 0.00000 -0.00077 -0.00078 -2.01573 D41 -1.12900 0.00047 0.00000 -0.00090 -0.00091 -1.12990 D42 1.61734 0.00028 0.00000 0.02010 0.02011 1.63745 Item Value Threshold Converged? Maximum Force 0.003067 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.048144 0.001800 NO RMS Displacement 0.011778 0.001200 NO Predicted change in Energy=-1.840355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101746 -0.961447 0.273431 2 6 0 0.259786 0.055941 1.194532 3 6 0 1.505689 0.418524 1.668599 4 6 0 2.155763 -1.319657 2.733684 5 6 0 1.104279 -2.202081 2.578153 6 6 0 0.751821 -2.699628 1.338515 7 1 0 -0.886103 -1.259410 -0.024437 8 1 0 -0.594926 0.320549 1.792893 9 1 0 0.356985 -2.224690 3.352509 10 1 0 1.524535 -2.885858 0.615853 11 1 0 -0.110646 -3.332842 1.246075 12 1 0 0.858465 -1.104907 -0.475439 13 1 0 1.585477 1.169970 2.431697 14 1 0 2.349405 0.360576 1.006183 15 1 0 3.015475 -1.420375 2.097476 16 1 0 2.360934 -0.903462 3.702210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381478 0.000000 3 C 2.412855 1.381478 0.000000 4 C 3.224926 2.802854 2.139691 0.000000 5 C 2.802854 2.779611 2.802854 1.381478 0.000000 6 C 2.139691 2.802854 3.224926 2.412855 1.381478 7 H 1.073944 2.128167 3.376760 4.106558 3.409359 8 H 2.106569 1.076377 2.106569 3.337912 3.141272 9 H 3.337912 3.141272 3.337912 2.106569 1.076377 10 H 2.417631 3.254019 3.468079 2.708623 2.120091 11 H 2.571899 3.409359 4.106558 3.376760 2.128167 12 H 1.074248 2.120091 2.708623 3.468079 3.254019 13 H 3.376760 2.128167 1.073944 2.571899 3.409359 14 H 2.708623 2.120091 1.074248 2.417631 3.254019 15 H 3.468079 3.254019 2.417631 1.074248 2.120091 16 H 4.106558 3.409359 2.571899 1.073944 2.128167 6 7 8 9 10 6 C 0.000000 7 H 2.571899 0.000000 8 H 3.337912 2.425643 0.000000 9 H 2.106569 3.725695 3.133174 0.000000 10 H 1.074248 2.977664 4.019774 3.047885 0.000000 11 H 1.073944 2.552383 3.725695 2.425643 1.808533 12 H 2.417631 1.808533 3.047885 4.019774 2.192340 13 H 4.106558 4.247728 2.425643 3.725695 4.444180 14 H 3.468079 3.762320 3.047885 4.019774 3.372255 15 H 2.708623 4.444180 4.019774 3.047885 2.562371 16 H 3.376760 4.955587 3.725695 2.425643 3.762320 11 12 13 14 15 11 H 0.000000 12 H 2.977664 0.000000 13 H 4.955587 3.762320 0.000000 14 H 4.444180 2.562371 1.808533 0.000000 15 H 3.762320 3.372255 2.977664 2.192340 0.000000 16 H 4.247728 4.444180 2.552383 2.977664 1.808533 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 1.206428 1.069845 0.178332 2 6 0 0.000000 1.389805 -0.413816 3 6 0 -1.206428 1.069845 0.178332 4 6 0 -1.206428 -1.069845 0.178332 5 6 0 0.000000 -1.389805 -0.413816 6 6 0 1.206428 -1.069845 0.178332 7 1 0 2.123864 1.276191 -0.340404 8 1 0 0.000000 1.566587 -1.475577 9 1 0 0.000000 -1.566587 -1.475577 10 1 0 1.281186 -1.096170 1.249652 11 1 0 2.123864 -1.276191 -0.340404 12 1 0 1.281186 1.096170 1.249652 13 1 0 -2.123864 1.276191 -0.340404 14 1 0 -1.281186 1.096170 1.249652 15 1 0 -1.281186 -1.096170 1.249652 16 1 0 -2.123864 -1.276191 -0.340404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347462 3.7592785 2.3803031 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 228.8350229390 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) (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) = -231.602802435 A.U. after 9 cycles Convg = 0.5106D-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 -0.000000391 0.000032085 -0.000018693 2 6 0.000003959 -0.000053861 0.000049290 3 6 -0.000008903 0.000023719 -0.000027152 4 6 0.000012661 -0.000033939 0.000008179 5 6 -0.000038267 0.000059043 -0.000019892 6 6 0.000021173 -0.000025573 0.000016637 7 1 0.000001908 -0.000004003 0.000009449 8 1 -0.000005769 0.000024357 -0.000018286 9 1 0.000012849 -0.000025426 0.000012219 10 1 0.000005842 0.000006736 -0.000002264 11 1 -0.000003278 0.000009864 0.000000952 12 1 0.000008773 -0.000001102 0.000002539 13 1 -0.000003078 -0.000008904 0.000004494 14 1 0.000001858 -0.000007899 -0.000004334 15 1 -0.000001074 -0.000000061 -0.000009136 16 1 -0.000008264 0.000004963 -0.000004003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059043 RMS 0.000019846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019072 RMS 0.000007069 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 --- 0.03456 0.01204 0.01400 0.01686 0.01984 Eigenvalues --- 0.00583 0.04074 0.04894 0.05111 0.05262 Eigenvalues --- 0.06273 0.06422 0.06489 0.06597 0.06880 Eigenvalues --- 0.07849 0.07984 0.08180 0.08280 0.08682 Eigenvalues --- 0.09436 0.09799 0.12088 0.14942 0.14967 Eigenvalues --- 0.15908 0.19255 0.32971 0.34393 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34566 0.34598 0.36766 0.38584 0.40614 Eigenvalues --- 0.42221 0.577481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00333 0.00000 0.00000 -0.00333 0.00000 R6 R7 R8 R9 R10 1 0.51231 0.00000 0.00000 -0.00333 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00333 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.51231 0.01649 -0.04433 -0.04056 0.00000 A5 A6 A7 A8 A9 1 0.00793 -0.00793 -0.10056 -0.01649 0.04433 A10 A11 A12 A13 A14 1 -0.05643 0.03480 0.04056 -0.10056 0.03480 A15 A16 A17 A18 A19 1 -0.05643 0.04433 -0.01649 0.04056 0.00000 A20 A21 A22 A23 A24 1 -0.00793 0.00793 -0.04433 0.01649 -0.04056 A25 A26 A27 A28 A29 1 0.10056 0.05643 -0.03480 0.10056 -0.03480 A30 D1 D2 D3 D4 1 0.05643 0.19958 0.20120 0.04674 0.04836 D5 D6 D7 D8 D9 1 0.05074 0.19958 0.04674 0.05235 0.20120 D10 D11 D12 D13 D14 1 0.04836 0.00000 0.03949 0.08226 -0.08226 D15 D16 D17 D18 D19 1 -0.04277 0.00000 -0.03949 0.00000 0.04277 D20 D21 D22 D23 D24 1 -0.05074 -0.05235 -0.04674 -0.04836 -0.19958 D25 D26 D27 D28 D29 1 -0.20120 -0.04674 -0.19958 -0.04836 -0.20120 D30 D31 D32 D33 D34 1 0.05074 0.05235 0.00000 0.03949 0.08226 D35 D36 D37 D38 D39 1 -0.08226 -0.04277 0.00000 -0.03949 0.00000 D40 D41 D42 1 0.04277 -0.05074 -0.05235 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.9161 Tangent TS vect // Eig F Eigenval 1 R1 0.03530 0.00333 0.00000 0.03456 2 R2 0.00309 0.00000 -0.00004 0.01204 3 R3 0.00229 0.00000 0.00000 0.01400 4 R4 -0.03530 -0.00333 0.00002 0.01686 5 R5 0.00000 0.00000 0.00000 0.01984 6 R6 0.62085 0.51231 0.00000 0.00583 7 R7 -0.00309 0.00000 0.00000 0.04074 8 R8 -0.00229 0.00000 0.00000 0.04894 9 R9 -0.03530 -0.00333 0.00000 0.05111 10 R10 -0.00229 0.00000 0.00000 0.05262 11 R11 -0.00309 0.00000 0.00000 0.06273 12 R12 0.03530 0.00333 0.00000 0.06422 13 R13 0.00000 0.00000 0.00000 0.06489 14 R14 0.00229 0.00000 0.00000 0.06597 15 R15 0.00309 0.00000 0.00000 0.06880 16 R16 -0.62085 -0.51231 0.00000 0.07849 17 A1 -0.01818 0.01649 -0.00001 0.07984 18 A2 -0.03192 -0.04433 0.00000 0.08180 19 A3 -0.01715 -0.04056 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08682 21 A5 0.00594 0.00793 -0.00001 0.09436 22 A6 -0.00594 -0.00793 0.00000 0.09799 23 A7 -0.11901 -0.10056 0.00000 0.12088 24 A8 0.01818 -0.01649 0.00000 0.14942 25 A9 0.03192 0.04433 0.00000 0.14967 26 A10 0.00919 -0.05643 0.00000 0.15908 27 A11 -0.01631 0.03480 0.00000 0.19255 28 A12 0.01715 0.04056 -0.00001 0.32971 29 A13 -0.11901 -0.10056 0.00000 0.34393 30 A14 -0.01631 0.03480 0.00000 0.34437 31 A15 0.00919 -0.05643 0.00000 0.34437 32 A16 0.03192 0.04433 0.00000 0.34437 33 A17 0.01818 -0.01649 0.00000 0.34440 34 A18 0.01715 0.04056 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 -0.00594 -0.00793 -0.00001 0.34566 37 A21 0.00594 0.00793 0.00000 0.34598 38 A22 -0.03192 -0.04433 -0.00001 0.36766 39 A23 -0.01818 0.01649 0.00000 0.38584 40 A24 -0.01715 -0.04056 0.00000 0.40614 41 A25 0.11901 0.10056 0.00000 0.42221 42 A26 -0.00919 0.05643 -0.00005 0.57748 43 A27 0.01631 -0.03480 0.000001000.00000 44 A28 0.11901 0.10056 0.000001000.00000 45 A29 0.01631 -0.03480 0.000001000.00000 46 A30 -0.00919 0.05643 0.000001000.00000 47 D1 0.12361 0.19958 0.000001000.00000 48 D2 0.12482 0.20120 0.000001000.00000 49 D3 -0.01980 0.04674 0.000001000.00000 50 D4 -0.01859 0.04836 0.000001000.00000 51 D5 0.06005 0.05074 0.000001000.00000 52 D6 0.12361 0.19958 0.000001000.00000 53 D7 -0.01980 0.04674 0.000001000.00000 54 D8 0.06126 0.05235 0.000001000.00000 55 D9 0.12482 0.20120 0.000001000.00000 56 D10 -0.01859 0.04836 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00870 0.03949 0.000001000.00000 59 D13 0.02367 0.08226 0.000001000.00000 60 D14 -0.02367 -0.08226 0.000001000.00000 61 D15 -0.01498 -0.04277 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00870 -0.03949 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01498 0.04277 0.000001000.00000 66 D20 -0.06005 -0.05074 0.000001000.00000 67 D21 -0.06126 -0.05235 0.000001000.00000 68 D22 0.01980 -0.04674 0.000001000.00000 69 D23 0.01859 -0.04836 0.000001000.00000 70 D24 -0.12361 -0.19958 0.000001000.00000 71 D25 -0.12482 -0.20120 0.000001000.00000 72 D26 0.01980 -0.04674 0.000001000.00000 73 D27 -0.12361 -0.19958 0.000001000.00000 74 D28 0.01859 -0.04836 0.000001000.00000 75 D29 -0.12482 -0.20120 0.000001000.00000 76 D30 0.06005 0.05074 0.000001000.00000 77 D31 0.06126 0.05235 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00870 0.03949 0.000001000.00000 80 D34 0.02367 0.08226 0.000001000.00000 81 D35 -0.02367 -0.08226 0.000001000.00000 82 D36 -0.01498 -0.04277 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00870 -0.03949 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01498 0.04277 0.000001000.00000 87 D41 -0.06005 -0.05074 0.000001000.00000 88 D42 -0.06126 -0.05235 0.000001000.00000 RFO step: Lambda0=3.456179344D-02 Lambda=-1.35158832D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018656 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61062 -0.00002 0.00000 -0.00006 -0.00006 2.61055 R2 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R3 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R4 2.61062 -0.00002 0.00000 -0.00006 -0.00006 2.61055 R5 2.03406 0.00000 0.00000 -0.00001 -0.00001 2.03405 R6 4.04343 0.00000 0.00000 0.00055 0.00055 4.04398 R7 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R8 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R9 2.61062 -0.00002 0.00000 -0.00006 -0.00006 2.61055 R10 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R11 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R12 2.61062 -0.00002 0.00000 -0.00006 -0.00006 2.61055 R13 2.03406 0.00000 0.00000 -0.00001 -0.00001 2.03405 R14 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R15 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R16 4.04343 0.00000 0.00000 0.00055 0.00055 4.04398 A1 2.08804 0.00000 0.00000 0.00005 0.00005 2.08809 A2 2.07437 0.00000 0.00000 0.00008 0.00008 2.07445 A3 2.00154 0.00000 0.00000 0.00011 0.00011 2.00165 A4 2.12382 -0.00002 0.00000 0.00011 0.00011 2.12393 A5 2.04975 0.00001 0.00000 0.00012 0.00012 2.04987 A6 2.04975 0.00001 0.00000 0.00012 0.00012 2.04987 A7 1.80453 0.00000 0.00000 -0.00016 -0.00016 1.80436 A8 2.08804 0.00000 0.00000 0.00005 0.00005 2.08809 A9 2.07437 0.00000 0.00000 0.00008 0.00008 2.07445 A10 1.76414 0.00000 0.00000 -0.00009 -0.00009 1.76404 A11 1.59530 0.00000 0.00000 -0.00020 -0.00020 1.59510 A12 2.00154 0.00000 0.00000 0.00011 0.00011 2.00165 A13 1.80453 0.00000 0.00000 -0.00016 -0.00016 1.80436 A14 1.59530 0.00000 0.00000 -0.00020 -0.00020 1.59510 A15 1.76414 0.00000 0.00000 -0.00009 -0.00009 1.76404 A16 2.07437 0.00000 0.00000 0.00008 0.00008 2.07445 A17 2.08804 0.00000 0.00000 0.00005 0.00005 2.08809 A18 2.00154 0.00000 0.00000 0.00011 0.00011 2.00165 A19 2.12382 -0.00002 0.00000 0.00011 0.00011 2.12393 A20 2.04975 0.00001 0.00000 0.00012 0.00012 2.04987 A21 2.04975 0.00001 0.00000 0.00012 0.00012 2.04987 A22 2.07437 0.00000 0.00000 0.00008 0.00008 2.07445 A23 2.08804 0.00000 0.00000 0.00005 0.00005 2.08809 A24 2.00154 0.00000 0.00000 0.00011 0.00011 2.00165 A25 1.80453 0.00000 0.00000 -0.00016 -0.00016 1.80436 A26 1.76414 0.00000 0.00000 -0.00009 -0.00009 1.76404 A27 1.59530 0.00000 0.00000 -0.00020 -0.00020 1.59510 A28 1.80453 0.00000 0.00000 -0.00016 -0.00016 1.80436 A29 1.59530 0.00000 0.00000 -0.00020 -0.00020 1.59510 A30 1.76414 0.00000 0.00000 -0.00009 -0.00009 1.76404 D1 3.07184 0.00000 0.00000 0.00008 0.00008 3.07192 D2 0.30449 -0.00001 0.00000 -0.00100 -0.00100 0.30349 D3 -0.60151 0.00001 0.00000 0.00060 0.00060 -0.60092 D4 2.91432 0.00000 0.00000 -0.00047 -0.00047 2.91384 D5 -1.12990 -0.00001 0.00000 -0.00028 -0.00028 -1.13019 D6 -3.07184 0.00000 0.00000 -0.00008 -0.00008 -3.07192 D7 0.60151 -0.00001 0.00000 -0.00060 -0.00060 0.60092 D8 1.63745 0.00001 0.00000 0.00079 0.00079 1.63824 D9 -0.30449 0.00001 0.00000 0.00100 0.00100 -0.30349 D10 -2.91432 0.00000 0.00000 0.00047 0.00047 -2.91384 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09675 0.00000 0.00000 0.00000 0.00000 2.09674 D13 -2.17071 0.00000 0.00000 0.00005 0.00005 -2.17066 D14 2.17071 0.00000 0.00000 -0.00005 -0.00005 2.17066 D15 -2.01573 0.00000 0.00000 -0.00006 -0.00006 -2.01579 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09675 0.00000 0.00000 0.00000 0.00000 -2.09674 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01573 0.00000 0.00000 0.00006 0.00006 2.01579 D20 1.12990 0.00001 0.00000 0.00028 0.00028 1.13019 D21 -1.63745 -0.00001 0.00000 -0.00079 -0.00079 -1.63824 D22 -0.60151 0.00001 0.00000 0.00060 0.00060 -0.60092 D23 2.91432 0.00000 0.00000 -0.00047 -0.00047 2.91384 D24 3.07184 0.00000 0.00000 0.00008 0.00008 3.07192 D25 0.30449 -0.00001 0.00000 -0.00100 -0.00100 0.30349 D26 0.60151 -0.00001 0.00000 -0.00060 -0.00060 0.60092 D27 -3.07184 0.00000 0.00000 -0.00008 -0.00008 -3.07192 D28 -2.91432 0.00000 0.00000 0.00047 0.00047 -2.91384 D29 -0.30449 0.00001 0.00000 0.00100 0.00100 -0.30349 D30 1.12990 0.00001 0.00000 0.00028 0.00028 1.13019 D31 -1.63745 -0.00001 0.00000 -0.00079 -0.00079 -1.63824 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09675 0.00000 0.00000 0.00000 0.00000 -2.09674 D34 2.17071 0.00000 0.00000 -0.00005 -0.00005 2.17066 D35 -2.17071 0.00000 0.00000 0.00005 0.00005 -2.17066 D36 2.01573 0.00000 0.00000 0.00006 0.00006 2.01579 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09675 0.00000 0.00000 0.00000 0.00000 2.09674 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01573 0.00000 0.00000 -0.00006 -0.00006 -2.01579 D41 -1.12990 -0.00001 0.00000 -0.00028 -0.00028 -1.13019 D42 1.63745 0.00001 0.00000 0.00079 0.00079 1.63824 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000931 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-6.759062D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5041 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 1.5041 1.3335 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1397 1.5482 4.0358 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 1.5041 1.3335 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 1.3335 1.5041 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1397 4.0358 1.5482 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6357 121.8585 109.7729 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8529 121.6637 109.7577 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6797 116.4772 106.6242 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6859 100.0 100.0 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4421 131.6121 128.3809 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4421 128.3809 131.6121 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3917 112.6834 60.1471 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6357 109.7729 121.8585 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8529 109.7577 121.6637 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0776 108.196 121.0473 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.4042 109.614 90.6417 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6797 106.6242 116.4772 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3917 112.6834 60.1471 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.4042 109.614 90.6417 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0776 108.196 121.0473 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8529 109.7577 121.6637 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6357 109.7729 121.8585 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6797 106.6242 116.4772 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6859 100.0 100.0 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4421 128.3809 131.6121 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4421 131.6121 128.3809 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8529 121.6637 109.7577 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6357 121.8585 109.7729 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6797 116.4772 106.6242 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3917 60.1471 112.6834 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0776 121.0473 108.196 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.4042 90.6417 109.614 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3917 60.1471 112.6834 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.4042 90.6417 109.614 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0776 121.0473 108.196 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0036 179.5821 -121.0396 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4459 0.5103 59.8457 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4642 -0.7021 -4.1574 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9781 -179.7739 176.7279 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7388 -118.3027 -69.4944 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0036 121.0396 -179.5821 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4642 4.1574 0.7021 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8189 60.812 109.5774 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4459 -59.8457 -0.5103 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9781 -176.7279 179.7739 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1348 122.5408 126.788 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3723 -121.5568 -111.3978 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3723 121.5568 111.3978 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4929 -115.9025 -121.8142 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1348 -122.5408 -126.788 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4929 115.9025 121.8142 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7388 118.3027 69.4944 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8189 -60.812 -109.5774 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4642 -4.1574 -0.7021 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9781 176.7279 -179.7739 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0036 -121.0396 179.5821 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4459 59.8457 0.5103 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4642 0.7021 4.1574 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0036 -179.5821 121.0396 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9781 179.7739 -176.7279 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4459 -0.5103 -59.8457 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7388 69.4944 118.3027 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8189 -109.5774 -60.812 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1348 -126.788 -122.5408 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3723 111.3978 121.5568 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3723 -111.3978 -121.5568 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4929 121.8142 115.9025 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1348 126.788 122.5408 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4929 -121.8142 -115.9025 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7388 -69.4944 -118.3027 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8189 109.5774 60.812 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101746 -0.961447 0.273431 2 6 0 0.259786 0.055941 1.194532 3 6 0 1.505689 0.418524 1.668599 4 6 0 2.155763 -1.319657 2.733684 5 6 0 1.104279 -2.202081 2.578153 6 6 0 0.751821 -2.699628 1.338515 7 1 0 -0.886103 -1.259410 -0.024437 8 1 0 -0.594926 0.320549 1.792893 9 1 0 0.356985 -2.224690 3.352509 10 1 0 1.524535 -2.885858 0.615853 11 1 0 -0.110646 -3.332842 1.246075 12 1 0 0.858465 -1.104907 -0.475439 13 1 0 1.585477 1.169970 2.431697 14 1 0 2.349405 0.360576 1.006183 15 1 0 3.015475 -1.420375 2.097476 16 1 0 2.360934 -0.903462 3.702210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381478 0.000000 3 C 2.412855 1.381478 0.000000 4 C 3.224926 2.802854 2.139691 0.000000 5 C 2.802854 2.779611 2.802854 1.381478 0.000000 6 C 2.139691 2.802854 3.224926 2.412855 1.381478 7 H 1.073944 2.128167 3.376760 4.106558 3.409359 8 H 2.106569 1.076377 2.106569 3.337912 3.141272 9 H 3.337912 3.141272 3.337912 2.106569 1.076377 10 H 2.417631 3.254019 3.468079 2.708623 2.120091 11 H 2.571899 3.409359 4.106558 3.376760 2.128167 12 H 1.074248 2.120091 2.708623 3.468079 3.254019 13 H 3.376760 2.128167 1.073944 2.571899 3.409359 14 H 2.708623 2.120091 1.074248 2.417631 3.254019 15 H 3.468079 3.254019 2.417631 1.074248 2.120091 16 H 4.106558 3.409359 2.571899 1.073944 2.128167 6 7 8 9 10 6 C 0.000000 7 H 2.571899 0.000000 8 H 3.337912 2.425643 0.000000 9 H 2.106569 3.725695 3.133174 0.000000 10 H 1.074248 2.977664 4.019774 3.047885 0.000000 11 H 1.073944 2.552383 3.725695 2.425643 1.808533 12 H 2.417631 1.808533 3.047885 4.019774 2.192340 13 H 4.106558 4.247728 2.425643 3.725695 4.444180 14 H 3.468079 3.762320 3.047885 4.019774 3.372255 15 H 2.708623 4.444180 4.019774 3.047885 2.562371 16 H 3.376760 4.955587 3.725695 2.425643 3.762320 11 12 13 14 15 11 H 0.000000 12 H 2.977664 0.000000 13 H 4.955587 3.762320 0.000000 14 H 4.444180 2.562371 1.808533 0.000000 15 H 3.762320 3.372255 2.977664 2.192340 0.000000 16 H 4.247728 4.444180 2.552383 2.977664 1.808533 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 1.206428 1.069845 0.178332 2 6 0 0.000000 1.389805 -0.413816 3 6 0 -1.206428 1.069845 0.178332 4 6 0 -1.206428 -1.069845 0.178332 5 6 0 0.000000 -1.389805 -0.413816 6 6 0 1.206428 -1.069845 0.178332 7 1 0 2.123864 1.276191 -0.340404 8 1 0 0.000000 1.566587 -1.475577 9 1 0 0.000000 -1.566587 -1.475577 10 1 0 1.281186 -1.096170 1.249652 11 1 0 2.123864 -1.276191 -0.340404 12 1 0 1.281186 1.096170 1.249652 13 1 0 -2.123864 1.276191 -0.340404 14 1 0 -1.281186 1.096170 1.249652 15 1 0 -1.281186 -1.096170 1.249652 16 1 0 -2.123864 -1.276191 -0.340404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347462 3.7592785 2.3803031 ********************************************************************** 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 -11.16865 -11.16837 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09239 -1.03908 -0.94470 -0.87854 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66472 -0.62737 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52286 -0.50443 -0.48523 Alpha occ. eigenvalues -- -0.47658 -0.31356 -0.29212 Alpha virt. eigenvalues -- 0.14557 0.17075 0.26437 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34072 0.35697 0.37636 0.38689 Alpha virt. eigenvalues -- 0.38923 0.42533 0.43031 0.48100 0.53548 Alpha virt. eigenvalues -- 0.59314 0.63306 0.84101 0.87180 0.96814 Alpha virt. eigenvalues -- 0.96902 0.98633 1.00486 1.01016 1.07038 Alpha virt. eigenvalues -- 1.08307 1.09478 1.12993 1.16178 1.18652 Alpha virt. eigenvalues -- 1.25692 1.25775 1.31742 1.32583 1.32648 Alpha virt. eigenvalues -- 1.36833 1.37295 1.37347 1.40829 1.41335 Alpha virt. eigenvalues -- 1.43863 1.46661 1.47393 1.61234 1.78580 Alpha virt. eigenvalues -- 1.84846 1.86670 1.97396 2.11057 2.63480 Alpha virt. eigenvalues -- 2.69568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342206 0.439231 -0.105788 -0.020014 -0.033014 0.081183 2 C 0.439231 5.281947 0.439231 -0.033014 -0.086055 -0.033014 3 C -0.105788 0.439231 5.342206 0.081183 -0.033014 -0.020014 4 C -0.020014 -0.033014 0.081183 5.342206 0.439231 -0.105788 5 C -0.033014 -0.086055 -0.033014 0.439231 5.281947 0.439231 6 C 0.081183 -0.033014 -0.020014 -0.105788 0.439231 5.342206 7 H 0.392454 -0.044224 0.003247 0.000120 0.000417 -0.009501 8 H -0.043497 0.407760 -0.043497 0.000476 -0.000292 0.000476 9 H 0.000476 -0.000292 0.000476 -0.043497 0.407760 -0.043497 10 H -0.016290 -0.000075 0.000333 0.000907 -0.054291 0.395168 11 H -0.009501 0.000417 0.000120 0.003247 -0.044224 0.392454 12 H 0.395168 -0.054291 0.000907 0.000333 -0.000075 -0.016290 13 H 0.003247 -0.044224 0.392454 -0.009501 0.000417 0.000120 14 H 0.000907 -0.054291 0.395168 -0.016290 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016290 0.395168 -0.054291 0.000907 16 H 0.000120 0.000417 -0.009501 0.392454 -0.044224 0.003247 7 8 9 10 11 12 1 C 0.392454 -0.043497 0.000476 -0.016290 -0.009501 0.395168 2 C -0.044224 0.407760 -0.000292 -0.000075 0.000417 -0.054291 3 C 0.003247 -0.043497 0.000476 0.000333 0.000120 0.000907 4 C 0.000120 0.000476 -0.043497 0.000907 0.003247 0.000333 5 C 0.000417 -0.000292 0.407760 -0.054291 -0.044224 -0.000075 6 C -0.009501 0.000476 -0.043497 0.395168 0.392454 -0.016290 7 H 0.468352 -0.002372 -0.000007 0.000227 -0.000081 -0.023493 8 H -0.002372 0.469830 0.000042 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000042 0.469830 0.002375 -0.002372 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477452 -0.023493 -0.001576 11 H -0.000081 -0.000007 -0.002372 -0.023493 0.468352 0.000227 12 H -0.023493 0.002375 -0.000006 -0.001576 0.000227 0.477452 13 H -0.000059 -0.002372 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002375 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002372 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000907 0.000333 0.000120 2 C -0.044224 -0.054291 -0.000075 0.000417 3 C 0.392454 0.395168 -0.016290 -0.009501 4 C -0.009501 -0.016290 0.395168 0.392454 5 C 0.000417 -0.000075 -0.054291 -0.044224 6 C 0.000120 0.000333 0.000907 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002372 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002372 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468352 -0.023493 0.000227 -0.000081 14 H -0.023493 0.477452 -0.001576 0.000227 15 H 0.000227 -0.001576 0.477452 -0.023493 16 H -0.000081 0.000227 -0.023493 0.468352 Mulliken atomic charges: 1 1 C -0.427220 2 C -0.219449 3 C -0.427220 4 C -0.427220 5 C -0.219449 6 C -0.427220 7 H 0.214954 8 H 0.208723 9 H 0.208723 10 H 0.217628 11 H 0.214954 12 H 0.217628 13 H 0.214954 14 H 0.217628 15 H 0.217628 16 H 0.214954 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005363 2 C -0.010725 3 C 0.005363 4 C 0.005363 5 C -0.010725 6 C 0.005363 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 587.7747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7142 YY= -44.8254 ZZ= -36.1441 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1803 YY= -5.9308 ZZ= 2.7505 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4129 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4197 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2420 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7985 YYYY= -435.1405 ZZZZ= -89.1386 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4647 XXZZ= -68.2324 YYZZ= -75.9960 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288350229390D+02 E-N=-9.960153744044D+02 KE= 2.312135089908D+02 Symmetry A1 KE= 7.439062405484D+01 Symmetry A2 KE= 3.974666687157D+01 Symmetry B1 KE= 4.104598617655D+01 Symmetry B2 KE= 7.603023188784D+01 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 C,4,B4,1,A3,2,D2,0 C,5,B5,4,A4,1,D3,0 H,1,B6,6,A5,5,D4,0 H,2,B7,1,A6,6,D5,0 H,5,B8,4,A7,1,D6,0 H,6,B9,5,A8,4,D7,0 H,6,B10,5,A9,4,D8,0 H,1,B11,6,A10,5,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,4,B14,1,A13,2,D12,0 H,4,B15,1,A14,2,D13,0 Variables: B1=1.38147804 B2=1.38147804 B3=3.2249258 B4=1.38147804 B5=1.38147804 B6=1.07394351 B7=1.07637664 B8=1.07637664 B9=1.07424831 B10=1.07394351 B11=1.07424831 B12=1.07394351 B13=1.07424831 B14=1.07424831 B15=1.07394351 A1=121.68591416 A2=60.01874685 A3=60.01874685 A4=121.68591416 A5=101.07762116 A6=117.4420902 A7=117.4420902 A8=118.8529249 A9=119.63565829 A10=91.40418724 A11=119.63565829 A12=118.8529249 A13=93.91785025 A14=140.05274332 D1=42.36851515 D2=120.68025665 D3=42.36851515 D4=-124.37227335 D5=-93.81886988 D6=-116.18911142 D7=34.46424804 D8=-176.00356319 D9=120.13478092 D10=-176.00356319 D11=34.46424804 D12=-118.06092568 D13=19.12759428 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|15-Feb-2011|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.1017464566,- 0.9614466621,0.2734305462|C,0.259785778,0.0559409608,1.1945318284|C,1. 5056890209,0.4185244421,1.6685992319|C,2.1557632249,-1.3196567157,2.73 36840076|C,1.1042786079,-2.2020805324,2.5781530377|C,0.7518206607,-2.6 996278199,1.3385153218|H,-0.8861034844,-1.2594095661,-0.0244373|H,-0.5 94926354,0.3205491763,1.7928932018|H,0.3569849046,-2.2246898183,3.3525 092933|H,1.5245351414,-2.8858576416,0.615853425|H,-0.1106464183,-3.332 8418798,1.246075374|H,0.8584651527,-1.1049066411,-0.4754389229|H,1.585 4768038,1.1699700014,2.4316969538|H,2.3494050268,0.3605763471,1.006183 3868|H,3.0154750154,-1.4203746534,2.0974757347|H,2.3609338699,-0.90346 23124,3.7022096278||Version=IA32W-G03RevE.01|State=1-A1|HF=-231.602802 4|RMSD=5.106e-009|RMSF=1.985e-005|Thermal=0.|Dipole=0.0470667,-0.00710 99,-0.0403302|PG=C02V [SGV(C2H2),X(C4H8)]||@ YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 18:51:50 2011. 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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: D:/module 3/Day 2 - chair and boat transition structures/part e/tueparte.chk Charge = 0 Multiplicity = 1 C,0,0.1017464566,-0.9614466621,0.2734305462 C,0,0.259785778,0.0559409608,1.1945318284 C,0,1.5056890209,0.4185244421,1.6685992319 C,0,2.1557632249,-1.3196567157,2.7336840076 C,0,1.1042786079,-2.2020805324,2.5781530377 C,0,0.7518206607,-2.6996278199,1.3385153218 H,0,-0.8861034844,-1.2594095661,-0.0244373 H,0,-0.594926354,0.3205491763,1.7928932018 H,0,0.3569849046,-2.2246898183,3.3525092933 H,0,1.5245351414,-2.8858576416,0.615853425 H,0,-0.1106464183,-3.3328418798,1.246075374 H,0,0.8584651527,-1.1049066411,-0.4754389229 H,0,1.5854768038,1.1699700014,2.4316969538 H,0,2.3494050268,0.3605763471,1.0061833868 H,0,3.0154750154,-1.4203746534,2.0974757347 H,0,2.3609338699,-0.9034623124,3.7022096278 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1397 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1397 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6357 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8529 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6797 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6859 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4421 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4421 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3917 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6357 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8529 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0776 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.4042 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6797 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3917 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.4042 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0776 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8529 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6357 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6797 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6859 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4421 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4421 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8529 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6357 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6797 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3917 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0776 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.4042 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3917 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.4042 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0776 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0036 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4459 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4642 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9781 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7388 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.0036 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4642 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8189 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4459 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9781 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1348 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3723 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3723 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.4929 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1348 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.4929 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7388 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8189 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4642 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9781 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.0036 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4459 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4642 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0036 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9781 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4459 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7388 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8189 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1348 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3723 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3723 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.4929 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1348 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.4929 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7388 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8189 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 0.101746 -0.961447 0.273431 2 6 0 0.259786 0.055941 1.194532 3 6 0 1.505689 0.418524 1.668599 4 6 0 2.155763 -1.319657 2.733684 5 6 0 1.104279 -2.202081 2.578153 6 6 0 0.751821 -2.699628 1.338515 7 1 0 -0.886103 -1.259410 -0.024437 8 1 0 -0.594926 0.320549 1.792893 9 1 0 0.356985 -2.224690 3.352509 10 1 0 1.524535 -2.885858 0.615853 11 1 0 -0.110646 -3.332842 1.246075 12 1 0 0.858465 -1.104907 -0.475439 13 1 0 1.585477 1.169970 2.431697 14 1 0 2.349405 0.360576 1.006183 15 1 0 3.015475 -1.420375 2.097476 16 1 0 2.360934 -0.903462 3.702210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381478 0.000000 3 C 2.412855 1.381478 0.000000 4 C 3.224926 2.802854 2.139691 0.000000 5 C 2.802854 2.779611 2.802854 1.381478 0.000000 6 C 2.139691 2.802854 3.224926 2.412855 1.381478 7 H 1.073944 2.128167 3.376760 4.106558 3.409359 8 H 2.106569 1.076377 2.106569 3.337912 3.141272 9 H 3.337912 3.141272 3.337912 2.106569 1.076377 10 H 2.417631 3.254019 3.468079 2.708623 2.120091 11 H 2.571899 3.409359 4.106558 3.376760 2.128167 12 H 1.074248 2.120091 2.708623 3.468079 3.254019 13 H 3.376760 2.128167 1.073944 2.571899 3.409359 14 H 2.708623 2.120091 1.074248 2.417631 3.254019 15 H 3.468079 3.254019 2.417631 1.074248 2.120091 16 H 4.106558 3.409359 2.571899 1.073944 2.128167 6 7 8 9 10 6 C 0.000000 7 H 2.571899 0.000000 8 H 3.337912 2.425643 0.000000 9 H 2.106569 3.725695 3.133174 0.000000 10 H 1.074248 2.977664 4.019774 3.047885 0.000000 11 H 1.073944 2.552383 3.725695 2.425643 1.808533 12 H 2.417631 1.808533 3.047885 4.019774 2.192340 13 H 4.106558 4.247728 2.425643 3.725695 4.444180 14 H 3.468079 3.762320 3.047885 4.019774 3.372255 15 H 2.708623 4.444180 4.019774 3.047885 2.562371 16 H 3.376760 4.955587 3.725695 2.425643 3.762320 11 12 13 14 15 11 H 0.000000 12 H 2.977664 0.000000 13 H 4.955587 3.762320 0.000000 14 H 4.444180 2.562371 1.808533 0.000000 15 H 3.762320 3.372255 2.977664 2.192340 0.000000 16 H 4.247728 4.444180 2.552383 2.977664 1.808533 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 1.206428 1.069845 0.178332 2 6 0 0.000000 1.389805 -0.413816 3 6 0 -1.206428 1.069845 0.178332 4 6 0 -1.206428 -1.069845 0.178332 5 6 0 0.000000 -1.389805 -0.413816 6 6 0 1.206428 -1.069845 0.178332 7 1 0 2.123864 1.276191 -0.340404 8 1 0 0.000000 1.566587 -1.475577 9 1 0 0.000000 -1.566587 -1.475577 10 1 0 1.281186 -1.096170 1.249652 11 1 0 2.123864 -1.276191 -0.340404 12 1 0 1.281186 1.096170 1.249652 13 1 0 -2.123864 1.276191 -0.340404 14 1 0 -1.281186 1.096170 1.249652 15 1 0 -1.281186 -1.096170 1.249652 16 1 0 -2.123864 -1.276191 -0.340404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347462 3.7592785 2.3803031 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 228.8350229390 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: D:/module 3/Day 2 - chair and boat transition structures/part e/tueparte.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) = -231.602802435 A.U. after 1 cycles Convg = 0.6733D-09 -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= 8.17D-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= 2.35D-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 -11.16865 -11.16837 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09239 -1.03908 -0.94470 -0.87854 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66472 -0.62737 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52286 -0.50443 -0.48523 Alpha occ. eigenvalues -- -0.47658 -0.31356 -0.29212 Alpha virt. eigenvalues -- 0.14557 0.17075 0.26437 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34072 0.35697 0.37636 0.38689 Alpha virt. eigenvalues -- 0.38923 0.42533 0.43031 0.48100 0.53548 Alpha virt. eigenvalues -- 0.59314 0.63306 0.84101 0.87180 0.96814 Alpha virt. eigenvalues -- 0.96902 0.98633 1.00486 1.01016 1.07038 Alpha virt. eigenvalues -- 1.08307 1.09478 1.12993 1.16178 1.18652 Alpha virt. eigenvalues -- 1.25692 1.25775 1.31742 1.32583 1.32648 Alpha virt. eigenvalues -- 1.36833 1.37295 1.37347 1.40829 1.41335 Alpha virt. eigenvalues -- 1.43863 1.46661 1.47393 1.61234 1.78580 Alpha virt. eigenvalues -- 1.84846 1.86670 1.97396 2.11057 2.63480 Alpha virt. eigenvalues -- 2.69568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342206 0.439231 -0.105788 -0.020014 -0.033014 0.081183 2 C 0.439231 5.281947 0.439231 -0.033014 -0.086055 -0.033014 3 C -0.105788 0.439231 5.342206 0.081183 -0.033014 -0.020014 4 C -0.020014 -0.033014 0.081183 5.342206 0.439231 -0.105788 5 C -0.033014 -0.086055 -0.033014 0.439231 5.281947 0.439231 6 C 0.081183 -0.033014 -0.020014 -0.105788 0.439231 5.342206 7 H 0.392454 -0.044224 0.003247 0.000120 0.000417 -0.009501 8 H -0.043497 0.407760 -0.043497 0.000476 -0.000292 0.000476 9 H 0.000476 -0.000292 0.000476 -0.043497 0.407760 -0.043497 10 H -0.016290 -0.000075 0.000333 0.000907 -0.054291 0.395168 11 H -0.009501 0.000417 0.000120 0.003247 -0.044224 0.392454 12 H 0.395168 -0.054291 0.000907 0.000333 -0.000075 -0.016290 13 H 0.003247 -0.044224 0.392454 -0.009501 0.000417 0.000120 14 H 0.000907 -0.054291 0.395168 -0.016290 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016290 0.395168 -0.054291 0.000907 16 H 0.000120 0.000417 -0.009501 0.392454 -0.044224 0.003247 7 8 9 10 11 12 1 C 0.392454 -0.043497 0.000476 -0.016290 -0.009501 0.395168 2 C -0.044224 0.407760 -0.000292 -0.000075 0.000417 -0.054291 3 C 0.003247 -0.043497 0.000476 0.000333 0.000120 0.000907 4 C 0.000120 0.000476 -0.043497 0.000907 0.003247 0.000333 5 C 0.000417 -0.000292 0.407760 -0.054291 -0.044224 -0.000075 6 C -0.009501 0.000476 -0.043497 0.395168 0.392454 -0.016290 7 H 0.468352 -0.002372 -0.000007 0.000227 -0.000081 -0.023493 8 H -0.002372 0.469830 0.000042 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000042 0.469830 0.002375 -0.002372 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477452 -0.023493 -0.001576 11 H -0.000081 -0.000007 -0.002372 -0.023493 0.468352 0.000227 12 H -0.023493 0.002375 -0.000006 -0.001576 0.000227 0.477452 13 H -0.000059 -0.002372 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002375 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002372 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000907 0.000333 0.000120 2 C -0.044224 -0.054291 -0.000075 0.000417 3 C 0.392454 0.395168 -0.016290 -0.009501 4 C -0.009501 -0.016290 0.395168 0.392454 5 C 0.000417 -0.000075 -0.054291 -0.044224 6 C 0.000120 0.000333 0.000907 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002372 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002372 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468352 -0.023493 0.000227 -0.000081 14 H -0.023493 0.477452 -0.001576 0.000227 15 H 0.000227 -0.001576 0.477452 -0.023493 16 H -0.000081 0.000227 -0.023493 0.468352 Mulliken atomic charges: 1 1 C -0.427220 2 C -0.219449 3 C -0.427220 4 C -0.427220 5 C -0.219449 6 C -0.427220 7 H 0.214954 8 H 0.208723 9 H 0.208723 10 H 0.217628 11 H 0.214954 12 H 0.217628 13 H 0.214954 14 H 0.217628 15 H 0.217628 16 H 0.214954 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005363 2 C -0.010725 3 C 0.005363 4 C 0.005363 5 C -0.010725 6 C 0.005363 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.064475 2 C -0.169059 3 C 0.064475 4 C 0.064475 5 C -0.169059 6 C 0.064475 7 H 0.004930 8 H 0.022890 9 H 0.022890 10 H 0.003679 11 H 0.004930 12 H 0.003679 13 H 0.004930 14 H 0.003679 15 H 0.003679 16 H 0.004930 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073084 2 C -0.146168 3 C 0.073084 4 C 0.073084 5 C -0.146169 6 C 0.073084 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7142 YY= -44.8254 ZZ= -36.1441 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1803 YY= -5.9308 ZZ= 2.7505 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4129 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4197 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2420 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7985 YYYY= -435.1405 ZZZZ= -89.1386 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4647 XXZZ= -68.2324 YYZZ= -75.9960 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288350229390D+02 E-N=-9.960153744298D+02 KE= 2.312135089979D+02 Symmetry A1 KE= 7.439062405632D+01 Symmetry A2 KE= 3.974666686690D+01 Symmetry B1 KE= 4.104598618101D+01 Symmetry B2 KE= 7.603023189367D+01 Exact polarizability: 74.232 0.000 63.736 0.000 0.000 50.337 Approx polarizability: 74.150 0.000 59.560 0.000 0.000 47.599 Full mass-weighted force constant matrix: Low frequencies --- -840.0539 -1.8281 -0.0027 -0.0020 0.0028 2.7175 Low frequencies --- 2.7487 155.2956 382.0777 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1589429 6.2549387 0.3271725 Diagonal vibrational hyperpolarizability: -0.0000039 0.0000935 -0.5074580 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 -- -840.0539 155.2956 382.0777 Red. masses -- 8.4549 2.2247 5.3913 Frc consts -- 3.5154 0.0316 0.4637 IR Inten -- 1.6354 0.0000 0.0611 Raman Activ -- 26.9960 0.1933 41.9138 Depolar (P) -- 0.7500 0.7500 0.1866 Depolar (U) -- 0.8571 0.8571 0.3145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.40 -0.03 -0.04 -0.01 0.16 0.01 0.29 0.00 2 6 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 0.00 3 6 -0.06 -0.40 0.03 -0.04 0.01 -0.16 -0.01 0.29 0.00 4 6 -0.06 0.40 0.03 0.04 0.01 0.16 -0.01 -0.29 0.00 5 6 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 0.00 6 6 -0.06 -0.40 -0.03 0.04 -0.01 -0.16 0.01 -0.29 0.00 7 1 0.01 0.02 -0.03 0.04 0.05 0.33 0.02 0.28 0.01 8 1 0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.36 0.03 9 1 0.05 0.00 0.00 -0.19 0.00 0.00 0.00 -0.36 0.03 10 1 -0.06 0.27 -0.03 0.22 -0.12 -0.17 0.00 -0.08 0.00 11 1 0.01 -0.02 -0.03 -0.04 0.05 -0.33 0.02 -0.28 0.01 12 1 -0.06 -0.27 -0.03 -0.22 -0.12 0.17 0.00 0.08 0.00 13 1 0.01 -0.02 0.03 0.04 -0.05 -0.33 -0.02 0.28 0.01 14 1 -0.06 0.27 0.03 -0.22 0.12 -0.17 0.00 0.08 0.00 15 1 -0.06 -0.27 0.03 0.22 0.12 0.17 0.00 -0.08 0.00 16 1 0.01 0.02 0.03 -0.04 -0.05 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 395.2928 441.9069 459.2532 Red. masses -- 4.5468 2.1414 2.1543 Frc consts -- 0.4186 0.2464 0.2677 IR Inten -- 0.0000 12.2775 0.0031 Raman Activ -- 21.0665 18.1441 1.7735 Depolar (P) -- 0.7500 0.7500 0.1204 Depolar (U) -- 0.8571 0.8571 0.2149 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.04 0.00 -0.08 -0.09 0.05 -0.07 -0.05 2 6 0.14 0.00 0.00 0.00 0.15 0.01 0.00 0.14 0.12 3 6 0.16 -0.21 -0.04 0.00 -0.08 -0.09 -0.05 -0.07 -0.05 4 6 -0.16 -0.21 0.04 0.00 -0.08 0.09 -0.05 0.07 -0.05 5 6 -0.14 0.00 0.00 0.00 0.15 -0.01 0.00 -0.14 0.12 6 6 -0.16 0.21 -0.04 0.00 -0.08 0.09 0.05 0.07 -0.05 7 1 0.16 0.23 0.04 0.00 -0.04 -0.09 -0.02 0.03 -0.14 8 1 0.17 0.00 0.00 0.00 0.54 0.07 0.00 0.47 0.17 9 1 -0.17 0.00 0.00 0.00 0.54 -0.07 0.00 -0.47 0.17 10 1 -0.17 0.22 -0.04 -0.06 -0.24 0.09 0.20 0.18 -0.06 11 1 -0.16 0.23 -0.04 0.00 -0.04 0.09 -0.02 -0.03 -0.14 12 1 0.17 0.22 0.04 0.06 -0.24 -0.09 0.20 -0.18 -0.06 13 1 0.16 -0.23 -0.04 0.00 -0.04 -0.09 0.02 0.03 -0.14 14 1 0.17 -0.22 -0.04 -0.06 -0.24 -0.09 -0.20 -0.18 -0.06 15 1 -0.17 -0.22 0.04 0.06 -0.24 0.09 -0.20 0.18 -0.06 16 1 -0.16 -0.23 0.04 0.00 -0.04 0.09 0.02 -0.03 -0.14 7 8 9 B2 A1 A1 Frequencies -- 459.7174 494.1835 858.5070 Red. masses -- 1.7178 1.8144 1.4371 Frc consts -- 0.2139 0.2611 0.6240 IR Inten -- 2.7275 0.0411 0.1248 Raman Activ -- 0.6625 8.2016 5.1448 Depolar (P) -- 0.7500 0.1999 0.7297 Depolar (U) -- 0.8571 0.3332 0.8437 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 6 0.00 -0.03 0.12 0.00 -0.10 0.08 0.00 0.13 0.00 3 6 -0.09 0.02 -0.03 -0.08 0.05 -0.02 0.03 0.00 0.01 4 6 0.09 0.02 0.03 -0.08 -0.05 -0.02 0.03 0.00 0.01 5 6 0.00 -0.03 -0.12 0.00 0.10 0.08 0.00 -0.13 0.00 6 6 -0.09 0.02 0.03 0.08 -0.05 -0.02 -0.03 0.00 0.01 7 1 -0.04 -0.03 -0.28 -0.03 -0.01 -0.25 -0.03 -0.38 -0.13 8 1 0.00 -0.13 0.10 0.00 -0.32 0.04 0.00 -0.23 -0.07 9 1 0.00 -0.13 -0.10 0.00 0.32 0.04 0.00 0.23 -0.07 10 1 -0.36 0.09 0.05 0.32 -0.12 -0.04 0.08 -0.21 0.00 11 1 0.04 -0.03 0.28 -0.03 0.01 -0.25 -0.03 0.38 -0.13 12 1 0.36 0.09 -0.05 0.32 0.12 -0.04 0.08 0.21 0.00 13 1 0.04 -0.03 -0.28 0.03 -0.01 -0.25 0.03 -0.38 -0.13 14 1 -0.36 0.09 -0.05 -0.32 0.12 -0.04 -0.08 0.21 0.00 15 1 0.36 0.09 0.05 -0.32 -0.12 -0.04 -0.08 -0.21 0.00 16 1 -0.04 -0.03 0.28 0.03 0.01 -0.25 0.03 0.38 -0.13 10 11 12 B1 B2 B1 Frequencies -- 865.5284 872.0948 886.0923 Red. masses -- 1.2605 1.4580 1.0881 Frc consts -- 0.5564 0.6533 0.5034 IR Inten -- 15.8803 71.9871 7.4537 Raman Activ -- 1.1290 6.2459 0.6294 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.03 -0.03 -0.03 0.02 -0.02 0.01 0.03 2 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 3 6 -0.03 0.04 0.03 0.03 -0.03 0.02 -0.02 -0.01 -0.03 4 6 -0.03 -0.04 0.03 -0.03 -0.03 -0.02 -0.02 0.01 -0.03 5 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 6 6 -0.03 0.04 -0.03 0.03 -0.03 -0.02 -0.02 -0.01 0.03 7 1 0.06 -0.29 0.04 0.01 -0.38 -0.04 -0.07 -0.37 -0.20 8 1 0.06 0.00 0.00 0.00 -0.39 -0.09 0.09 0.00 0.00 9 1 0.06 0.00 0.00 0.00 -0.39 0.09 0.09 0.00 0.00 10 1 -0.12 0.37 -0.03 -0.02 0.12 -0.02 0.18 -0.18 0.01 11 1 0.06 0.29 0.04 -0.01 -0.38 0.04 -0.07 0.37 -0.20 12 1 -0.12 -0.37 -0.03 0.02 0.12 0.02 0.18 0.18 0.01 13 1 0.06 0.29 -0.04 -0.01 -0.38 -0.04 -0.07 0.37 0.20 14 1 -0.12 0.37 0.03 -0.02 0.12 0.02 0.18 -0.18 -0.01 15 1 -0.12 -0.37 0.03 0.02 0.12 -0.02 0.18 0.18 -0.01 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 -- 981.3093 1085.3010 1105.7797 Red. masses -- 1.2298 1.0422 1.8295 Frc consts -- 0.6977 0.7232 1.3180 IR Inten -- 0.0000 0.0000 2.6550 Raman Activ -- 0.7786 3.8337 7.2002 Depolar (P) -- 0.7500 0.7500 0.0462 Depolar (U) -- 0.8571 0.8571 0.0882 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.07 -0.01 -0.01 0.02 -0.11 0.04 0.01 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.02 3 6 0.03 0.00 0.07 -0.01 0.01 -0.02 0.11 0.04 0.01 4 6 -0.03 0.00 -0.07 0.01 0.01 0.02 0.11 -0.04 0.01 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.02 6 6 -0.03 0.00 0.07 0.01 -0.01 -0.02 -0.11 -0.04 0.01 7 1 0.11 0.27 0.19 -0.15 0.25 -0.14 -0.20 -0.18 -0.23 8 1 -0.14 0.00 0.00 0.19 0.00 0.00 0.00 0.41 0.11 9 1 0.14 0.00 0.00 -0.19 0.00 0.00 0.00 -0.41 0.11 10 1 0.20 -0.27 0.04 -0.26 -0.24 -0.01 0.07 0.09 -0.01 11 1 -0.11 0.27 -0.19 0.15 0.25 0.14 -0.20 0.18 -0.23 12 1 -0.20 -0.27 -0.04 0.26 -0.24 0.01 0.07 -0.09 -0.01 13 1 0.11 -0.27 -0.19 -0.15 -0.25 0.14 0.20 -0.18 -0.23 14 1 -0.20 0.27 0.04 0.26 0.24 -0.01 -0.07 -0.09 -0.01 15 1 0.20 0.27 -0.04 -0.26 0.24 0.01 -0.07 0.09 -0.01 16 1 -0.11 -0.27 0.19 0.15 -0.25 -0.14 0.20 0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1119.3458 1131.0893 1160.7987 Red. masses -- 1.0766 1.9138 1.2593 Frc consts -- 0.7947 1.4426 0.9997 IR Inten -- 0.2040 26.4220 0.1540 Raman Activ -- 0.0001 0.1139 19.2386 Depolar (P) -- 0.7500 0.7500 0.3214 Depolar (U) -- 0.8571 0.8571 0.4865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.14 0.01 -0.01 -0.06 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 0.03 0.02 3 6 -0.02 0.01 -0.03 -0.14 0.01 -0.01 0.06 -0.03 0.00 4 6 -0.02 -0.01 -0.03 0.14 0.01 0.01 0.06 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.03 0.03 0.00 -0.03 0.02 6 6 -0.02 0.01 0.03 -0.14 0.01 0.01 -0.06 0.03 0.00 7 1 -0.17 0.19 -0.15 0.32 -0.05 0.27 -0.20 0.36 -0.10 8 1 0.26 0.00 0.00 0.00 -0.18 -0.07 0.00 -0.13 0.00 9 1 0.26 0.00 0.00 0.00 -0.18 0.07 0.00 0.13 0.00 10 1 0.25 0.25 0.01 0.08 -0.17 -0.01 0.03 -0.24 -0.01 11 1 -0.17 -0.19 -0.15 -0.32 -0.05 -0.27 -0.20 -0.36 -0.10 12 1 0.25 -0.25 0.01 -0.08 -0.17 0.01 0.03 0.24 -0.01 13 1 -0.17 -0.19 0.15 -0.32 -0.05 0.27 0.20 0.36 -0.10 14 1 0.25 0.25 -0.01 0.08 -0.17 0.01 -0.03 0.24 -0.01 15 1 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 -0.01 16 1 -0.17 0.19 0.15 0.32 -0.05 -0.27 0.20 -0.36 -0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.6417 1188.2343 1198.3193 Red. masses -- 1.2208 1.2185 1.2364 Frc consts -- 0.9723 1.0136 1.0461 IR Inten -- 31.5735 0.0001 0.0000 Raman Activ -- 2.9779 5.3974 6.9468 Depolar (P) -- 0.7500 0.1483 0.7500 Depolar (U) -- 0.8571 0.2583 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.04 -0.02 0.02 0.01 -0.07 0.00 2 6 0.00 -0.06 -0.04 0.00 -0.03 -0.05 0.01 0.00 0.00 3 6 -0.02 0.03 0.03 -0.04 -0.02 0.02 0.01 0.07 0.00 4 6 0.02 0.03 -0.03 -0.04 0.02 0.02 -0.01 0.07 0.00 5 6 0.00 -0.06 0.04 0.00 0.03 -0.05 -0.01 0.00 0.00 6 6 -0.02 0.03 -0.03 0.04 0.02 0.02 -0.01 -0.07 0.00 7 1 0.07 -0.35 -0.02 0.05 -0.03 0.02 -0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.44 0.03 0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.03 -0.02 0.00 0.00 10 1 -0.02 0.09 -0.03 0.02 -0.38 0.03 0.02 0.36 0.00 11 1 -0.07 -0.35 0.02 0.05 0.03 0.02 0.05 0.33 -0.04 12 1 0.02 0.09 0.03 0.02 0.38 0.03 -0.02 0.36 0.00 13 1 -0.07 -0.35 -0.02 -0.05 -0.03 0.02 -0.05 -0.33 -0.04 14 1 -0.02 0.09 0.03 -0.02 0.38 0.03 -0.02 -0.36 0.00 15 1 0.02 0.09 -0.03 -0.02 -0.38 0.03 0.02 -0.36 0.00 16 1 0.07 -0.35 0.02 -0.05 0.03 0.02 0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1218.5985 1396.5950 1403.0664 Red. masses -- 1.2707 1.4489 2.0927 Frc consts -- 1.1118 1.6651 2.4273 IR Inten -- 20.3471 3.5542 2.1018 Raman Activ -- 3.2419 7.0443 2.6232 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 -0.05 -0.02 -0.05 0.02 -0.03 0.09 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 -0.17 3 6 0.03 0.07 0.00 -0.05 0.02 0.05 -0.02 -0.03 0.09 4 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 0.02 -0.03 -0.09 5 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 0.17 6 6 0.03 0.07 0.00 -0.05 0.02 -0.05 -0.02 -0.03 -0.09 7 1 -0.05 -0.13 -0.09 -0.08 0.11 -0.06 -0.07 0.15 -0.04 8 1 0.00 -0.14 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 9 1 0.00 -0.14 0.02 0.50 0.00 0.00 0.00 0.04 0.18 10 1 -0.06 -0.45 0.01 -0.20 -0.23 -0.05 -0.41 -0.06 -0.07 11 1 0.05 -0.13 0.09 -0.08 -0.11 -0.06 0.07 0.15 0.04 12 1 0.06 -0.45 -0.01 -0.20 0.23 -0.05 0.41 -0.06 0.07 13 1 0.05 -0.13 -0.09 -0.08 -0.11 0.06 0.07 0.15 -0.04 14 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 15 1 0.06 -0.45 0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 16 1 -0.05 -0.13 0.09 -0.08 0.11 0.06 -0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.6274 1423.6411 1583.0446 Red. masses -- 1.8754 1.3470 1.3351 Frc consts -- 2.2206 1.6085 1.9713 IR Inten -- 0.1060 0.0000 10.4039 Raman Activ -- 9.9320 8.8327 0.0170 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0952 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 -0.04 0.02 -0.06 -0.01 -0.02 0.03 2 6 0.00 -0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 3 6 0.01 0.01 -0.08 -0.04 -0.02 0.06 -0.01 0.02 -0.03 4 6 0.01 -0.01 -0.08 0.04 -0.02 -0.06 -0.01 -0.02 -0.03 5 6 0.00 0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 6 6 -0.01 -0.01 -0.08 0.04 0.02 0.06 -0.01 0.02 0.03 7 1 0.08 -0.10 0.06 -0.05 -0.01 -0.06 -0.19 0.08 -0.24 8 1 0.00 -0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 9 1 0.00 0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 10 1 -0.39 -0.20 -0.06 0.19 0.02 0.05 -0.15 0.01 0.03 11 1 0.08 0.10 0.06 0.05 -0.01 0.06 -0.19 -0.08 -0.24 12 1 -0.39 0.20 -0.06 -0.19 0.02 -0.05 -0.15 -0.01 0.03 13 1 -0.08 -0.10 0.06 -0.05 0.01 0.06 -0.19 -0.08 0.24 14 1 0.39 0.20 -0.06 -0.19 -0.02 0.05 -0.15 0.01 -0.03 15 1 0.39 -0.20 -0.06 0.19 -0.02 -0.05 -0.15 -0.01 -0.03 16 1 -0.08 0.10 0.06 0.05 0.01 -0.06 -0.19 0.08 0.24 28 29 30 A2 B2 B1 Frequencies -- 1599.7933 1671.4574 1687.0938 Red. masses -- 1.1983 1.2689 1.5065 Frc consts -- 1.8070 2.0887 2.5263 IR Inten -- 0.0000 0.5793 0.0548 Raman Activ -- 9.3185 3.5438 23.4324 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.06 -0.01 0.04 0.07 0.02 0.02 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 -0.10 0.00 0.00 3 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.07 -0.02 -0.02 4 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.07 0.02 -0.02 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 6 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 0.07 -0.02 0.02 7 1 -0.19 0.03 -0.30 -0.16 0.03 -0.33 -0.08 -0.06 -0.27 8 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.24 0.00 0.00 9 1 0.29 0.00 0.00 0.00 0.00 0.04 0.24 0.00 0.00 10 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 -0.34 0.09 0.05 11 1 0.19 0.03 0.30 0.16 0.03 0.33 -0.08 0.06 -0.27 12 1 -0.26 -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 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.34 0.09 -0.05 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 -- 1687.1774 1747.5179 3301.9539 Red. masses -- 1.2400 2.8533 1.0710 Frc consts -- 2.0796 5.1338 6.8797 IR Inten -- 8.4604 0.0000 0.3982 Raman Activ -- 10.5431 22.1030 20.5981 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 0.12 -0.02 0.03 0.02 0.00 0.01 2 6 0.00 -0.02 0.03 -0.22 0.00 0.00 0.00 -0.01 0.04 3 6 0.06 0.01 -0.04 0.12 0.02 -0.03 -0.02 0.00 0.01 4 6 0.06 -0.01 -0.04 -0.12 0.02 0.03 0.02 0.00 -0.01 5 6 0.00 0.02 0.03 0.22 0.00 0.00 0.00 -0.01 -0.04 6 6 -0.06 -0.01 -0.04 -0.12 -0.02 -0.03 -0.02 0.00 -0.01 7 1 0.16 -0.01 0.33 0.00 -0.01 -0.20 -0.22 -0.05 0.13 8 1 0.00 0.00 0.04 0.38 0.00 0.00 0.00 0.09 -0.54 9 1 0.00 0.00 0.04 -0.38 0.00 0.00 0.00 0.09 0.54 10 1 0.32 -0.07 -0.06 0.30 -0.01 -0.08 0.01 0.00 0.19 11 1 0.16 0.01 0.33 0.00 -0.01 0.20 0.22 -0.05 -0.13 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 1 -0.32 0.07 -0.06 -0.30 0.01 -0.08 0.01 0.00 -0.19 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 -- 3302.8142 3307.2472 3308.9142 Red. masses -- 1.0590 1.0816 1.0753 Frc consts -- 6.8060 6.9701 6.9369 IR Inten -- 0.0000 27.4590 31.0901 Raman Activ -- 27.0344 77.6599 2.1464 Depolar (P) -- 0.7500 0.7012 0.7500 Depolar (U) -- 0.8571 0.8244 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.04 3 6 0.03 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 -0.03 0.00 0.02 0.01 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 0.04 6 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 -0.26 -0.05 0.16 0.15 0.03 -0.09 -0.17 -0.03 0.10 8 1 0.00 0.00 0.00 0.00 -0.11 0.64 0.00 -0.07 0.41 9 1 0.00 0.00 0.00 0.00 0.11 0.64 0.00 -0.07 -0.41 10 1 0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 0.35 11 1 0.26 -0.05 -0.16 0.15 -0.03 -0.09 0.17 -0.03 -0.10 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 1 -0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 -0.35 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 -- 3317.4451 3324.5746 3379.6911 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8454 6.9315 7.5041 IR Inten -- 30.9722 1.1076 0.0000 Raman Activ -- 0.2738 361.9647 23.4755 Depolar (P) -- 0.7500 0.0785 0.7500 Depolar (U) -- 0.8571 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.29 -0.06 0.17 0.26 0.05 -0.15 0.34 0.07 -0.19 8 1 0.00 0.00 0.00 0.00 0.04 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.04 -0.22 0.00 0.00 0.00 10 1 -0.02 0.00 -0.36 0.02 0.00 0.36 0.03 0.00 0.30 11 1 -0.29 0.06 0.17 0.26 -0.05 -0.15 -0.34 0.07 0.19 12 1 -0.02 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 1 -0.02 0.00 0.36 -0.02 0.00 0.36 -0.03 0.00 0.30 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 -- 3383.7922 3396.7420 3403.5678 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5206 7.5726 7.6025 IR Inten -- 1.5764 12.5365 40.1440 Raman Activ -- 36.0813 92.1097 97.7004 Depolar (P) -- 0.7500 0.7500 0.6040 Depolar (U) -- 0.8571 0.8571 0.7531 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 0.00 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 0.00 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.00 0.04 7 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.06 -0.17 8 1 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 0.02 -0.13 9 1 0.00 -0.03 -0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 10 1 -0.03 0.00 -0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.06 -0.17 12 1 0.03 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 1 -0.03 0.00 0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 397.98064 480.07649 758.19806 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) 0.21763 0.18042 0.11424 Rotational constants (GHZ): 4.53475 3.75928 2.38030 1 imaginary frequencies ignored. Zero-point vibrational energy 398746.0 (Joules/Mol) 95.30258 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.44 549.72 568.74 635.80 660.76 (Kelvin) 661.43 711.02 1235.20 1245.30 1254.75 1274.89 1411.88 1561.50 1590.97 1610.49 1627.38 1670.13 1672.78 1709.60 1724.11 1753.29 2009.39 2018.70 2039.65 2048.30 2277.65 2301.74 2404.85 2427.35 2427.47 2514.29 4750.77 4752.01 4758.39 4760.78 4773.06 4783.32 4862.62 4868.52 4887.15 4896.97 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123684 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 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 97.057 15.598 8.940 Vibration 1 0.620 1.897 2.606 Vibration 2 0.752 1.508 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 0.128699D-56 -56.890423 -130.995041 Total V=0 0.926342D+13 12.966771 29.857094 Vib (Bot) 0.646376D-69 -69.189515 -159.314745 Vib (Bot) 1 0.130367D+01 0.115167 0.265182 Vib (Bot) 2 0.472528D+00 -0.325572 -0.749658 Vib (Bot) 3 0.452445D+00 -0.344434 -0.793089 Vib (Bot) 4 0.390599D+00 -0.408269 -0.940073 Vib (Bot) 5 0.370587D+00 -0.431110 -0.992668 Vib (Bot) 6 0.370070D+00 -0.431716 -0.994062 Vib (Bot) 7 0.334288D+00 -0.475879 -1.095752 Vib (V=0) 0.465243D+01 0.667680 1.537390 Vib (V=0) 1 0.189626D+01 0.277899 0.639886 Vib (V=0) 2 0.118796D+01 0.074800 0.172234 Vib (V=0) 3 0.117432D+01 0.069786 0.160689 Vib (V=0) 4 0.113448D+01 0.054798 0.126176 Vib (V=0) 5 0.112236D+01 0.050133 0.115435 Vib (V=0) 6 0.112205D+01 0.050014 0.115162 Vib (V=0) 7 0.110146D+01 0.041967 0.096632 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681230D+05 4.833294 11.129071 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000389 0.000032087 -0.000018696 2 6 0.000003960 -0.000053861 0.000049289 3 6 -0.000008901 0.000023721 -0.000027155 4 6 0.000012664 -0.000033941 0.000008178 5 6 -0.000038266 0.000059043 -0.000019894 6 6 0.000021176 -0.000025575 0.000016637 7 1 0.000001908 -0.000004004 0.000009450 8 1 -0.000005771 0.000024356 -0.000018284 9 1 0.000012847 -0.000025425 0.000012220 10 1 0.000005841 0.000006736 -0.000002263 11 1 -0.000003280 0.000009865 0.000000952 12 1 0.000008772 -0.000001101 0.000002540 13 1 -0.000003078 -0.000008905 0.000004496 14 1 0.000001856 -0.000007899 -0.000004333 15 1 -0.000001075 -0.000000062 -0.000009135 16 1 -0.000008265 0.000004965 -0.000004003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059043 RMS 0.000019846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019072 RMS 0.000007069 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 0.00916 0.01564 0.01654 Eigenvalues --- 0.01702 0.03080 0.03118 0.03762 0.03993 Eigenvalues --- 0.04923 0.04998 0.05486 0.05885 0.06445 Eigenvalues --- 0.06456 0.06622 0.06646 0.06913 0.07539 Eigenvalues --- 0.08520 0.08743 0.10157 0.13076 0.13195 Eigenvalues --- 0.14243 0.16306 0.22102 0.38560 0.38610 Eigenvalues --- 0.38962 0.39087 0.39274 0.39608 0.39766 Eigenvalues --- 0.39801 0.39880 0.40183 0.40263 0.48012 Eigenvalues --- 0.48499 0.577661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.15000 0.00162 0.00367 -0.15000 0.00000 R6 R7 R8 R9 R10 1 0.55520 -0.00162 -0.00367 -0.15000 -0.00367 R11 R12 R13 R14 R15 1 -0.00162 0.15000 0.00000 0.00367 0.00162 R16 A1 A2 A3 A4 1 -0.55520 -0.04028 -0.04819 -0.01239 0.00000 A5 A6 A7 A8 A9 1 -0.01821 0.01821 -0.09563 0.04028 0.04819 A10 A11 A12 A13 A14 1 -0.00087 -0.10165 0.01239 -0.09563 -0.10165 A15 A16 A17 A18 A19 1 -0.00087 0.04819 0.04028 0.01239 0.00000 A20 A21 A22 A23 A24 1 0.01821 -0.01821 -0.04819 -0.04028 -0.01239 A25 A26 A27 A28 A29 1 0.09563 0.00087 0.10165 0.09563 0.10165 A30 D1 D2 D3 D4 1 0.00087 0.09736 0.09365 -0.11371 -0.11743 D5 D6 D7 D8 D9 1 0.04825 0.09736 -0.11371 0.04454 0.09365 D10 D11 D12 D13 D14 1 -0.11743 0.00000 0.00483 -0.00581 0.00581 D15 D16 D17 D18 D19 1 0.01063 0.00000 -0.00483 0.00000 -0.01063 D20 D21 D22 D23 D24 1 -0.04825 -0.04454 0.11371 0.11743 -0.09736 D25 D26 D27 D28 D29 1 -0.09365 0.11371 -0.09736 0.11743 -0.09365 D30 D31 D32 D33 D34 1 0.04825 0.04454 0.00000 0.00483 -0.00581 D35 D36 D37 D38 D39 1 0.00581 0.01063 0.00000 -0.00483 0.00000 D40 D41 D42 1 -0.01063 -0.04825 -0.04454 Angle between quadratic step and forces= 46.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017284 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61062 -0.00002 0.00000 -0.00006 -0.00006 2.61055 R2 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R3 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R4 2.61062 -0.00002 0.00000 -0.00006 -0.00006 2.61055 R5 2.03406 0.00000 0.00000 -0.00001 -0.00001 2.03404 R6 4.04343 0.00000 0.00000 0.00055 0.00055 4.04398 R7 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R8 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R9 2.61062 -0.00002 0.00000 -0.00006 -0.00006 2.61055 R10 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R11 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R12 2.61062 -0.00002 0.00000 -0.00006 -0.00006 2.61055 R13 2.03406 0.00000 0.00000 -0.00001 -0.00001 2.03404 R14 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R15 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R16 4.04343 0.00000 0.00000 0.00055 0.00055 4.04398 A1 2.08804 0.00000 0.00000 0.00006 0.00006 2.08810 A2 2.07437 0.00000 0.00000 0.00001 0.00001 2.07439 A3 2.00154 0.00000 0.00000 0.00011 0.00011 2.00165 A4 2.12382 -0.00002 0.00000 -0.00003 -0.00003 2.12379 A5 2.04975 0.00001 0.00000 0.00014 0.00014 2.04989 A6 2.04975 0.00001 0.00000 0.00014 0.00014 2.04989 A7 1.80453 0.00000 0.00000 -0.00011 -0.00011 1.80442 A8 2.08804 0.00000 0.00000 0.00006 0.00006 2.08810 A9 2.07437 0.00000 0.00000 0.00001 0.00001 2.07439 A10 1.76414 0.00000 0.00000 -0.00008 -0.00008 1.76406 A11 1.59530 0.00000 0.00000 -0.00018 -0.00018 1.59512 A12 2.00154 0.00000 0.00000 0.00011 0.00011 2.00165 A13 1.80453 0.00000 0.00000 -0.00011 -0.00011 1.80442 A14 1.59530 0.00000 0.00000 -0.00018 -0.00018 1.59512 A15 1.76414 0.00000 0.00000 -0.00008 -0.00008 1.76406 A16 2.07437 0.00000 0.00000 0.00001 0.00001 2.07439 A17 2.08804 0.00000 0.00000 0.00006 0.00006 2.08810 A18 2.00154 0.00000 0.00000 0.00011 0.00011 2.00165 A19 2.12382 -0.00002 0.00000 -0.00003 -0.00003 2.12379 A20 2.04975 0.00001 0.00000 0.00014 0.00014 2.04989 A21 2.04975 0.00001 0.00000 0.00014 0.00014 2.04989 A22 2.07437 0.00000 0.00000 0.00001 0.00001 2.07439 A23 2.08804 0.00000 0.00000 0.00006 0.00006 2.08810 A24 2.00154 0.00000 0.00000 0.00011 0.00011 2.00165 A25 1.80453 0.00000 0.00000 -0.00011 -0.00011 1.80442 A26 1.76414 0.00000 0.00000 -0.00008 -0.00008 1.76406 A27 1.59530 0.00000 0.00000 -0.00018 -0.00018 1.59512 A28 1.80453 0.00000 0.00000 -0.00011 -0.00011 1.80442 A29 1.59530 0.00000 0.00000 -0.00018 -0.00018 1.59512 A30 1.76414 0.00000 0.00000 -0.00008 -0.00008 1.76406 D1 3.07184 0.00000 0.00000 0.00010 0.00010 3.07194 D2 0.30449 -0.00001 0.00000 -0.00070 -0.00070 0.30379 D3 -0.60151 0.00001 0.00000 0.00052 0.00052 -0.60100 D4 2.91432 0.00000 0.00000 -0.00028 -0.00028 2.91404 D5 -1.12990 -0.00001 0.00000 -0.00024 -0.00024 -1.13015 D6 -3.07184 0.00000 0.00000 -0.00010 -0.00010 -3.07194 D7 0.60151 -0.00001 0.00000 -0.00052 -0.00052 0.60100 D8 1.63745 0.00001 0.00000 0.00056 0.00056 1.63801 D9 -0.30449 0.00001 0.00000 0.00070 0.00070 -0.30379 D10 -2.91432 0.00000 0.00000 0.00028 0.00028 -2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09675 0.00000 0.00000 -0.00006 -0.00006 2.09669 D13 -2.17071 0.00000 0.00000 0.00001 0.00001 -2.17070 D14 2.17071 0.00000 0.00000 -0.00001 -0.00001 2.17070 D15 -2.01573 0.00000 0.00000 -0.00007 -0.00007 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09675 0.00000 0.00000 0.00006 0.00006 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01573 0.00000 0.00000 0.00007 0.00007 2.01580 D20 1.12990 0.00001 0.00000 0.00024 0.00024 1.13015 D21 -1.63745 -0.00001 0.00000 -0.00056 -0.00056 -1.63801 D22 -0.60151 0.00001 0.00000 0.00052 0.00052 -0.60100 D23 2.91432 0.00000 0.00000 -0.00028 -0.00028 2.91404 D24 3.07184 0.00000 0.00000 0.00010 0.00010 3.07194 D25 0.30449 -0.00001 0.00000 -0.00070 -0.00070 0.30379 D26 0.60151 -0.00001 0.00000 -0.00052 -0.00052 0.60100 D27 -3.07184 0.00000 0.00000 -0.00010 -0.00010 -3.07194 D28 -2.91432 0.00000 0.00000 0.00028 0.00028 -2.91404 D29 -0.30449 0.00001 0.00000 0.00070 0.00070 -0.30379 D30 1.12990 0.00001 0.00000 0.00024 0.00024 1.13015 D31 -1.63745 -0.00001 0.00000 -0.00056 -0.00056 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09675 0.00000 0.00000 0.00006 0.00006 -2.09669 D34 2.17071 0.00000 0.00000 -0.00001 -0.00001 2.17070 D35 -2.17071 0.00000 0.00000 0.00001 0.00001 -2.17070 D36 2.01573 0.00000 0.00000 0.00007 0.00007 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09675 0.00000 0.00000 -0.00006 -0.00006 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01573 0.00000 0.00000 -0.00007 -0.00007 -2.01580 D41 -1.12990 -0.00001 0.00000 -0.00024 -0.00024 -1.13015 D42 1.63745 0.00001 0.00000 0.00056 0.00056 1.63801 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000745 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-5.556611D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1397 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1397 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6357 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8529 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6797 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6859 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4421 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4421 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3917 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6357 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8529 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0776 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.4042 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6797 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3917 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.4042 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0776 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8529 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6357 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6797 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6859 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4421 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4421 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8529 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6357 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6797 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3917 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0776 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.4042 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3917 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.4042 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0776 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0036 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4459 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4642 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9781 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7388 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0036 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4642 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8189 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4459 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9781 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1348 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3723 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3723 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4929 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1348 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4929 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7388 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8189 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4642 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9781 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0036 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4459 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4642 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0036 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9781 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4459 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7388 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8189 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1348 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3723 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3723 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4929 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1348 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4929 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7388 -DE/DX = 0.0 ! ! 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BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 18:52:11 2011.