Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /home/scan-user-1/run/14218/Gau-17205.inp -scrdir=/home/scan-user-1/run/14218/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 17206. 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: EM64L-G03RevE.01 11-Sep-2007 19-Feb-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2372539.cx1/rwf ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=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 3 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 3 D9 0 H 3 B12 2 A11 8 D10 0 H 3 B13 2 A12 8 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 Variables: B1 1.33349 B2 1.50414 B3 1.54806 B4 1.50414 B5 1.33349 B6 1.08683 B7 1.09187 B8 1.09187 B9 1.0885 B10 1.08683 B11 1.0885 B12 1.09973 B13 1.09799 B14 1.09799 B15 1.09973 A1 125.31144 A2 100. A3 100. A4 125.31144 A5 121.86188 A6 118.97055 A7 115.71337 A8 121.65975 A9 121.86188 A10 121.65975 A11 112.89882 A12 113.06481 A13 112.9272 A14 111.41684 D1 -118.47754 D2 0. D3 118.47754 D4 179.56522 D5 -179.18055 D6 -60.72675 D7 0.72555 D8 -179.56522 D9 -0.72555 D10 -57.76176 D11 -178.94051 D12 120.43236 D13 -119.57586 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 3.40014 2 60.16747 3 99.55531 0 C 4 B3 1 29.76746 2 87.10664 0 C 5 B4 4 A2 1 52.54524 0 H 1 B5 2 A3 3 D1 0 H 2 B6 1 A4 6 D2 0 H 5 B7 2 A5 3 D3 0 H 6 B8 1 A6 2 D4 0 H 6 B9 1 A7 2 D5 0 H 1 B10 2 A8 3 D6 0 H 3 B11 2 A9 1 D7 0 H 3 B12 2 A10 1 D8 0 H 4 B13 5 A11 6 D9 0 H 4 B14 5 A12 6 D10 0 Variables: B1 1.50414 B2 1.33349 B3 1.33349 B4 1.50414 B5 1.09973 B6 1.09187 B7 1.09187 B8 1.09799 B9 1.09973 B10 1.09799 B11 1.08683 B12 1.0885 B13 1.0885 B14 1.08683 A1 125.31144 A2 125.31144 A3 112.89882 A4 115.71337 A5 68.99059 A6 112.9272 A7 111.41684 A8 113.06481 A9 121.86188 A10 121.65975 A11 121.65975 A12 121.86188 D1 -123.03395 D2 -60.72675 D3 112.37071 D4 -120.43236 D5 119.57586 D6 -1.8552 D7 -179.56522 D8 0.72555 D9 -0.72555 D10 179.56522 Iteration 1 RMS(Cart)= 0.09317726 RMS(Int)= 0.24221297 Iteration 2 RMS(Cart)= 0.05378792 RMS(Int)= 0.17942504 Iteration 3 RMS(Cart)= 0.05563460 RMS(Int)= 0.12641218 Iteration 4 RMS(Cart)= 0.06137513 RMS(Int)= 0.08185147 Iteration 5 RMS(Cart)= 0.05320823 RMS(Int)= 0.04451686 Iteration 6 RMS(Cart)= 0.04577522 RMS(Int)= 0.01922413 Iteration 7 RMS(Cart)= 0.00954662 RMS(Int)= 0.01786479 Iteration 8 RMS(Cart)= 0.00007010 RMS(Int)= 0.01786470 Iteration 9 RMS(Cart)= 0.00000051 RMS(Int)= 0.01786470 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) 2.4541 1.5481 3.3601 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) 2.4541 3.3601 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.8553 121.8619 112.8988 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.3564 121.6597 113.0648 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.0653 116.4778 106.6394 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.2652 125.3114 125.3114 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.3653 118.9706 115.7134 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.3653 115.7134 118.9706 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.7321 100.0 61.0823 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.8553 112.8988 121.8619 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.3564 113.0648 121.6597 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7767 111.4168 98.0191 estimate D2E/DX2 ! ! A11 A(4,3,14) 112.037 112.9272 111.9342 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.0653 106.6394 116.4778 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.7321 100.0 61.0823 estimate D2E/DX2 ! ! A14 A(3,4,15) 112.037 112.9272 111.9342 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7767 111.4168 98.0191 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.3564 113.0648 121.6597 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.8553 112.8988 121.8619 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.0653 106.6394 116.4778 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.2652 125.3114 125.3114 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.3653 115.7134 118.9706 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.3653 118.9706 115.7134 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.3564 121.6597 113.0648 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.8553 121.8619 112.8988 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.0653 116.4778 106.6394 estimate D2E/DX2 ! ! A25 A(2,1,6) 80.7321 61.0823 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7767 98.0191 111.4168 estimate D2E/DX2 ! ! A27 A(6,1,12) 112.037 111.9342 112.9272 estimate D2E/DX2 ! ! A28 A(1,6,5) 80.7321 61.0823 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 112.037 111.9342 112.9272 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7767 98.0191 111.4168 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -151.0459 179.5652 -123.0339 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 29.7332 0.3847 57.7618 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.7691 -0.7256 -1.8552 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 179.0101 -179.9061 178.9405 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -108.3757 -118.4775 -98.5226 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 151.0459 123.0339 -179.5652 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.7691 1.8552 0.7256 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 70.8451 60.7267 80.658 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -29.7332 -57.7618 -0.3847 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -179.0101 -178.9405 179.9061 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 118.0228 120.4324 115.0857 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.6722 -119.5759 -122.0862 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.6722 119.5759 122.0862 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -122.305 -119.9918 -122.8281 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -118.0228 -120.4324 -115.0857 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 122.305 119.9918 122.8281 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 108.3757 118.4775 98.5226 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -70.8451 -60.7267 -80.658 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.7691 -1.8552 -0.7256 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 179.0101 178.9405 -179.9061 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -151.0459 -123.0339 179.5652 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 29.7332 57.7618 0.3847 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.7691 0.7256 1.8552 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 151.0459 -179.5652 123.0339 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -179.0101 179.9061 -178.9405 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -29.7332 -0.3847 -57.7618 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 108.3757 98.5226 118.4775 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -70.8451 -80.658 -60.7267 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -118.0228 -115.0857 -120.4324 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.6722 122.0862 119.5759 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.6722 -122.0862 -119.5759 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 122.305 122.8281 119.9918 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 118.0228 115.0857 120.4324 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -122.305 -122.8281 -119.9918 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -108.3757 -98.5226 -118.4775 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 70.8451 80.658 60.7267 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 -0.062479 -0.464964 0.087688 2 6 0 0.057724 -0.000983 1.423096 3 6 0 1.263896 0.425066 2.036832 4 6 0 0.945554 -1.699293 3.223499 5 6 0 -0.201335 -1.729737 2.388778 6 6 0 -0.380821 -2.589323 1.274355 7 1 0 -0.994409 -0.335582 -0.469114 8 1 0 -0.848928 0.018434 2.031199 9 1 0 -1.005547 -1.026712 2.615017 10 1 0 0.396850 -3.317213 1.028203 11 1 0 -1.380297 -2.910688 0.969341 12 1 0 0.821613 -0.482690 -0.555161 13 1 0 1.253543 1.172849 2.834313 14 1 0 2.188150 0.434289 1.453002 15 1 0 1.763387 -2.400234 3.036366 16 1 0 0.867655 -1.402257 4.272767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418817 0.000000 3 C 2.520037 1.418817 0.000000 4 C 3.517528 2.629438 2.454062 0.000000 5 C 2.629438 1.997058 2.629438 1.418817 0.000000 6 C 2.454062 2.629438 3.517528 2.520037 1.418817 7 H 1.093280 2.190753 3.458076 4.388457 3.277221 8 H 2.151606 1.091871 2.151606 2.755418 1.898247 9 H 2.755418 1.898247 2.755418 2.151606 1.091871 10 H 3.038236 3.356833 3.971619 2.781738 2.174643 11 H 2.914708 3.277221 4.388457 3.458076 2.190753 12 H 1.093247 2.174643 2.781738 3.971619 3.356833 13 H 3.458076 2.190753 1.093280 2.914708 3.277221 14 H 2.781738 2.174643 1.093247 3.038236 3.356833 15 H 3.971619 3.356833 3.038236 1.093247 2.174643 16 H 4.388457 3.277221 2.914708 1.093280 2.190753 6 7 8 9 10 6 C 0.000000 7 H 2.914708 0.000000 8 H 2.755418 2.529437 0.000000 9 H 2.151606 3.160641 1.207354 0.000000 10 H 1.093247 3.614926 3.699257 3.119469 0.000000 11 H 1.093280 2.974766 3.160641 2.529437 1.824001 12 H 3.038236 1.824001 3.119469 3.699257 3.274444 13 H 4.388457 4.270981 2.529437 3.160641 4.914938 14 H 3.971619 3.796829 3.119469 3.699257 4.178873 15 H 2.781738 4.914938 3.699257 3.119469 2.596342 16 H 3.458076 5.204855 3.160641 2.529437 3.796829 11 12 13 14 15 11 H 0.000000 12 H 3.614926 0.000000 13 H 5.204855 3.796829 0.000000 14 H 4.914938 2.596342 1.824001 0.000000 15 H 3.796829 4.178873 3.614926 3.274444 0.000000 16 H 4.270981 4.914938 2.974766 3.614926 1.824001 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 1.260018 1.227031 0.194373 2 6 0 0.000000 0.998529 -0.416513 3 6 0 -1.260018 1.227031 0.194373 4 6 0 -1.260018 -1.227031 0.194373 5 6 0 0.000000 -0.998529 -0.416513 6 6 0 1.260018 -1.227031 0.194373 7 1 0 2.135490 1.487383 -0.406483 8 1 0 0.000000 0.603677 -1.434489 9 1 0 0.000000 -0.603677 -1.434489 10 1 0 1.298171 -1.637222 1.207030 11 1 0 2.135490 -1.487383 -0.406483 12 1 0 1.298171 1.637222 1.207030 13 1 0 -2.135490 1.487383 -0.406483 14 1 0 -1.298171 1.637222 1.207030 15 1 0 -1.298171 -1.637222 1.207030 16 1 0 -2.135490 -1.487383 -0.406483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2811451 3.7907141 2.3178036 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4944733420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4900145. SCF Done: E(RHF) = -231.415447305 A.U. after 11 cycles Convg = 0.4771D-08 -V/T = 2.0026 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17898 -11.17796 -11.17687 -11.17649 -11.17598 Alpha occ. eigenvalues -- -11.17571 -1.10846 -1.01514 -0.92292 -0.87823 Alpha occ. eigenvalues -- -0.82497 -0.70975 -0.66414 -0.60743 -0.60208 Alpha occ. eigenvalues -- -0.56709 -0.53981 -0.53476 -0.51159 -0.48773 Alpha occ. eigenvalues -- -0.44082 -0.26353 -0.25361 Alpha virt. eigenvalues -- 0.09421 0.11095 0.23669 0.29297 0.30380 Alpha virt. eigenvalues -- 0.31642 0.34696 0.34776 0.35830 0.35945 Alpha virt. eigenvalues -- 0.36752 0.39200 0.49017 0.50444 0.54150 Alpha virt. eigenvalues -- 0.58111 0.62200 0.83037 0.86463 0.94829 Alpha virt. eigenvalues -- 0.97404 0.97787 1.02911 1.04011 1.04081 Alpha virt. eigenvalues -- 1.04506 1.04822 1.10769 1.14846 1.21647 Alpha virt. eigenvalues -- 1.24729 1.24824 1.25183 1.30246 1.30924 Alpha virt. eigenvalues -- 1.34835 1.34966 1.35677 1.35696 1.36932 Alpha virt. eigenvalues -- 1.43311 1.45537 1.59696 1.61470 1.76089 Alpha virt. eigenvalues -- 1.76564 1.76864 2.05935 2.11193 2.31905 Alpha virt. eigenvalues -- 2.95137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257981 0.466141 -0.071040 -0.003862 -0.054786 0.034668 2 C 0.466141 5.854855 0.466141 -0.054786 -0.509105 -0.054786 3 C -0.071040 0.466141 5.257981 0.034668 -0.054786 -0.003862 4 C -0.003862 -0.054786 0.034668 5.257981 0.466141 -0.071040 5 C -0.054786 -0.509105 -0.054786 0.466141 5.854855 0.466141 6 C 0.034668 -0.054786 -0.003862 -0.071040 0.466141 5.257981 7 H 0.389095 -0.047396 0.001847 -0.000017 0.000636 -0.001297 8 H -0.045237 0.424322 -0.045237 0.002256 -0.053469 0.002256 9 H 0.002256 -0.053469 0.002256 -0.045237 0.424322 -0.045237 10 H -0.000580 0.001058 0.000115 0.000241 -0.052072 0.392776 11 H -0.001297 0.000636 -0.000017 0.001847 -0.047396 0.389095 12 H 0.392776 -0.052072 0.000241 0.000115 0.001058 -0.000580 13 H 0.001847 -0.047396 0.389095 -0.001297 0.000636 -0.000017 14 H 0.000241 -0.052072 0.392776 -0.000580 0.001058 0.000115 15 H 0.000115 0.001058 -0.000580 0.392776 -0.052072 0.000241 16 H -0.000017 0.000636 -0.001297 0.389095 -0.047396 0.001847 7 8 9 10 11 12 1 C 0.389095 -0.045237 0.002256 -0.000580 -0.001297 0.392776 2 C -0.047396 0.424322 -0.053469 0.001058 0.000636 -0.052072 3 C 0.001847 -0.045237 0.002256 0.000115 -0.000017 0.000241 4 C -0.000017 0.002256 -0.045237 0.000241 0.001847 0.000115 5 C 0.000636 -0.053469 0.424322 -0.052072 -0.047396 0.001058 6 C -0.001297 0.002256 -0.045237 0.392776 0.389095 -0.000580 7 H 0.470760 -0.001334 0.000146 0.000008 -0.000105 -0.026049 8 H -0.001334 0.504763 -0.030656 -0.000105 0.000146 0.002068 9 H 0.000146 -0.030656 0.504763 0.002068 -0.001334 -0.000105 10 H 0.000008 -0.000105 0.002068 0.474399 -0.026049 -0.000151 11 H -0.000105 0.000146 -0.001334 -0.026049 0.470760 0.000008 12 H -0.026049 0.002068 -0.000105 -0.000151 0.000008 0.474399 13 H -0.000048 -0.001334 0.000146 0.000001 0.000000 0.000009 14 H 0.000009 0.002068 -0.000105 -0.000015 0.000001 0.001589 15 H 0.000001 -0.000105 0.002068 0.001589 0.000009 -0.000015 16 H 0.000000 0.000146 -0.001334 0.000009 -0.000048 0.000001 13 14 15 16 1 C 0.001847 0.000241 0.000115 -0.000017 2 C -0.047396 -0.052072 0.001058 0.000636 3 C 0.389095 0.392776 -0.000580 -0.001297 4 C -0.001297 -0.000580 0.392776 0.389095 5 C 0.000636 0.001058 -0.052072 -0.047396 6 C -0.000017 0.000115 0.000241 0.001847 7 H -0.000048 0.000009 0.000001 0.000000 8 H -0.001334 0.002068 -0.000105 0.000146 9 H 0.000146 -0.000105 0.002068 -0.001334 10 H 0.000001 -0.000015 0.001589 0.000009 11 H 0.000000 0.000001 0.000009 -0.000048 12 H 0.000009 0.001589 -0.000015 0.000001 13 H 0.470760 -0.026049 0.000008 -0.000105 14 H -0.026049 0.474399 -0.000151 0.000008 15 H 0.000008 -0.000151 0.474399 -0.026049 16 H -0.000105 0.000008 -0.026049 0.470760 Mulliken atomic charges: 1 1 C -0.368301 2 C -0.343764 3 C -0.368301 4 C -0.368301 5 C -0.343764 6 C -0.368301 7 H 0.213747 8 H 0.239453 9 H 0.239453 10 H 0.206710 11 H 0.213747 12 H 0.206710 13 H 0.213747 14 H 0.206710 15 H 0.206710 16 H 0.213747 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052155 2 C -0.104311 3 C 0.052155 4 C 0.052155 5 C -0.104311 6 C 0.052155 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): = 604.9279 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3783 Tot= 0.3783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0242 YY= -42.8093 ZZ= -36.9770 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9127 YY= -3.8725 ZZ= 1.9598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2372 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4449 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.7299 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.5977 YYYY= -427.3734 ZZZZ= -91.5329 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.0082 XXZZ= -72.5113 YYZZ= -76.9529 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.264944733420D+02 E-N=-9.906510010168D+02 KE= 2.308191972987D+02 Symmetry A1 KE= 7.409955749924D+01 Symmetry A2 KE= 3.948650458486D+01 Symmetry B1 KE= 4.079988745470D+01 Symmetry B2 KE= 7.643324775989D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011408408 0.027340188 0.029966512 2 6 0.038761076 0.135225792 -0.088124194 3 6 -0.029475452 -0.000093881 -0.030113426 4 6 -0.032240205 -0.018543600 -0.019807413 5 6 -0.003968617 -0.149917513 0.071156861 6 6 0.008643655 0.008890469 0.040272525 7 1 0.005761437 -0.013914198 0.015585373 8 1 0.023922785 0.060123431 -0.043733170 9 1 0.004128358 -0.071968514 0.030053392 10 1 -0.004760107 0.014396650 0.001426121 11 1 0.010647698 0.018692740 -0.002628864 12 1 -0.007654270 -0.004916646 0.012214529 13 1 -0.004947126 -0.021099906 -0.000151150 14 1 -0.011530469 -0.007517671 0.006518349 15 1 -0.008636306 0.011795626 -0.004270059 16 1 -0.000060865 0.011507033 -0.018365386 ------------------------------------------------------------------- Cartesian Forces: Max 0.149917513 RMS 0.040108500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101165083 RMS 0.036665962 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 --- 0.05071 0.01780 0.01840 0.01840 0.03200 Eigenvalues --- 0.03251 0.03714 0.03868 0.04990 0.04990 Eigenvalues --- 0.05029 0.00732 0.05117 0.06020 0.07398 Eigenvalues --- 0.07571 0.07669 0.08139 0.08355 0.08818 Eigenvalues --- 0.08819 0.10057 0.10186 0.12543 0.15994 Eigenvalues --- 0.15999 0.17465 0.21947 0.34434 0.34436 Eigenvalues --- 0.34436 0.34436 0.34439 0.34440 0.34440 Eigenvalues --- 0.34440 0.34597 0.34597 0.38203 0.40618 Eigenvalues --- 0.41940 0.426391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05461 0.00411 0.00302 -0.05461 0.00000 R6 R7 R8 R9 R10 1 0.57842 -0.00411 -0.00302 -0.05461 -0.00302 R11 R12 R13 R14 R15 1 -0.00411 0.05461 0.00000 0.00302 0.00411 R16 A1 A2 A3 A4 1 -0.57842 -0.02578 -0.02438 -0.02798 0.00000 A5 A6 A7 A8 A9 1 -0.00953 0.00953 -0.11262 0.02578 0.02438 A10 A11 A12 A13 A14 1 -0.04010 -0.00011 0.02798 -0.11262 -0.00011 A15 A16 A17 A18 A19 1 -0.04010 0.02438 0.02578 0.02798 0.00000 A20 A21 A22 A23 A24 1 0.00953 -0.00953 -0.02438 -0.02578 -0.02798 A25 A26 A27 A28 A29 1 0.11262 0.04010 0.00011 0.11262 0.00011 A30 D1 D2 D3 D4 1 0.04010 0.16850 0.16843 -0.00474 -0.00480 D5 D6 D7 D8 D9 1 0.05532 0.16850 -0.00474 0.05525 0.16843 D10 D11 D12 D13 D14 1 -0.00480 0.00000 -0.01555 -0.00719 0.00719 D15 D16 D17 D18 D19 1 -0.00836 0.00000 0.01555 0.00000 0.00836 D20 D21 D22 D23 D24 1 -0.05532 -0.05525 0.00474 0.00480 -0.16850 D25 D26 D27 D28 D29 1 -0.16843 0.00474 -0.16850 0.00480 -0.16843 D30 D31 D32 D33 D34 1 0.05532 0.05525 0.00000 -0.01555 -0.00719 D35 D36 D37 D38 D39 1 0.00719 -0.00836 0.00000 0.01555 0.00000 D40 D41 D42 1 0.00836 -0.05532 -0.05525 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05461 0.05461 0.00000 0.05071 2 R2 0.00411 0.00411 0.00000 0.01780 3 R3 0.00302 0.00302 -0.03443 0.01840 4 R4 -0.05461 -0.05461 0.00000 0.01840 5 R5 0.00000 0.00000 -0.07015 0.03200 6 R6 0.57842 0.57842 0.00000 0.03251 7 R7 -0.00411 -0.00411 0.00000 0.03714 8 R8 -0.00302 -0.00302 0.07153 0.03868 9 R9 -0.05461 -0.05461 0.00000 0.04990 10 R10 -0.00302 -0.00302 0.00835 0.04990 11 R11 -0.00411 -0.00411 0.00000 0.05029 12 R12 0.05461 0.05461 0.00000 0.00732 13 R13 0.00000 0.00000 0.00000 0.05117 14 R14 0.00302 0.00302 0.00000 0.06020 15 R15 0.00411 0.00411 0.00000 0.07398 16 R16 -0.57842 -0.57842 0.00378 0.07571 17 A1 -0.02578 -0.02578 0.00000 0.07669 18 A2 -0.02438 -0.02438 0.00000 0.08139 19 A3 -0.02798 -0.02798 -0.00659 0.08355 20 A4 0.00000 0.00000 0.00000 0.08818 21 A5 -0.00953 -0.00953 0.00000 0.08819 22 A6 0.00953 0.00953 0.00000 0.10057 23 A7 -0.11262 -0.11262 -0.08464 0.10186 24 A8 0.02578 0.02578 0.00000 0.12543 25 A9 0.02438 0.02438 0.00000 0.15994 26 A10 -0.04010 -0.04010 0.00000 0.15999 27 A11 -0.00011 -0.00011 0.00000 0.17465 28 A12 0.02798 0.02798 0.06504 0.21947 29 A13 -0.11262 -0.11262 0.00000 0.34434 30 A14 -0.00011 -0.00011 -0.00315 0.34436 31 A15 -0.04010 -0.04010 -0.00370 0.34436 32 A16 0.02438 0.02438 -0.01366 0.34436 33 A17 0.02578 0.02578 0.00000 0.34439 34 A18 0.02798 0.02798 -0.01201 0.34440 35 A19 0.00000 0.00000 -0.00568 0.34440 36 A20 0.00953 0.00953 -0.00046 0.34440 37 A21 -0.00953 -0.00953 -0.01157 0.34597 38 A22 -0.02438 -0.02438 -0.02824 0.34597 39 A23 -0.02578 -0.02578 0.00000 0.38203 40 A24 -0.02798 -0.02798 0.00000 0.40618 41 A25 0.11262 0.11262 0.00000 0.41940 42 A26 0.04010 0.04010 -0.07425 0.42639 43 A27 0.00011 0.00011 0.000001000.00000 44 A28 0.11262 0.11262 0.000001000.00000 45 A29 0.00011 0.00011 0.000001000.00000 46 A30 0.04010 0.04010 0.000001000.00000 47 D1 0.16850 0.16850 0.000001000.00000 48 D2 0.16843 0.16843 0.000001000.00000 49 D3 -0.00474 -0.00474 0.000001000.00000 50 D4 -0.00480 -0.00480 0.000001000.00000 51 D5 0.05532 0.05532 0.000001000.00000 52 D6 0.16850 0.16850 0.000001000.00000 53 D7 -0.00474 -0.00474 0.000001000.00000 54 D8 0.05525 0.05525 0.000001000.00000 55 D9 0.16843 0.16843 0.000001000.00000 56 D10 -0.00480 -0.00480 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01555 -0.01555 0.000001000.00000 59 D13 -0.00719 -0.00719 0.000001000.00000 60 D14 0.00719 0.00719 0.000001000.00000 61 D15 -0.00836 -0.00836 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01555 0.01555 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00836 0.00836 0.000001000.00000 66 D20 -0.05532 -0.05532 0.000001000.00000 67 D21 -0.05525 -0.05525 0.000001000.00000 68 D22 0.00474 0.00474 0.000001000.00000 69 D23 0.00480 0.00480 0.000001000.00000 70 D24 -0.16850 -0.16850 0.000001000.00000 71 D25 -0.16843 -0.16843 0.000001000.00000 72 D26 0.00474 0.00474 0.000001000.00000 73 D27 -0.16850 -0.16850 0.000001000.00000 74 D28 0.00480 0.00480 0.000001000.00000 75 D29 -0.16843 -0.16843 0.000001000.00000 76 D30 0.05532 0.05532 0.000001000.00000 77 D31 0.05525 0.05525 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01555 -0.01555 0.000001000.00000 80 D34 -0.00719 -0.00719 0.000001000.00000 81 D35 0.00719 0.00719 0.000001000.00000 82 D36 -0.00836 -0.00836 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01555 0.01555 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00836 0.00836 0.000001000.00000 87 D41 -0.05532 -0.05532 0.000001000.00000 88 D42 -0.05525 -0.05525 0.000001000.00000 RFO step: Lambda0=5.071302825D-02 Lambda=-1.26954133D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.05347543 RMS(Int)= 0.00130289 Iteration 2 RMS(Cart)= 0.00168124 RMS(Int)= 0.00026857 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00026856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68118 -0.07425 0.00000 -0.02572 -0.02522 2.65595 R2 2.06600 -0.01450 0.00000 -0.00582 -0.00582 2.06018 R3 2.06594 -0.01329 0.00000 -0.00533 -0.00533 2.06061 R4 2.68118 -0.07425 0.00000 -0.02469 -0.02522 2.65595 R5 2.06334 -0.04315 0.00000 -0.01714 -0.01714 2.04620 R6 4.63751 0.10117 0.00000 0.10929 0.12020 4.75770 R7 2.06600 -0.01450 0.00000 -0.00574 -0.00582 2.06018 R8 2.06594 -0.01329 0.00000 -0.00527 -0.00533 2.06061 R9 2.68118 -0.07425 0.00000 -0.02469 -0.02522 2.65595 R10 2.06594 -0.01329 0.00000 -0.00527 -0.00533 2.06061 R11 2.06600 -0.01450 0.00000 -0.00574 -0.00582 2.06018 R12 2.68118 -0.07425 0.00000 -0.02572 -0.02522 2.65595 R13 2.06334 -0.04315 0.00000 -0.01714 -0.01714 2.04620 R14 2.06594 -0.01329 0.00000 -0.00533 -0.00533 2.06061 R15 2.06600 -0.01450 0.00000 -0.00582 -0.00582 2.06018 R16 4.63751 0.10117 0.00000 0.12019 0.12020 4.75770 A1 2.10932 -0.00609 0.00000 -0.00429 -0.00460 2.10472 A2 2.08316 -0.00964 0.00000 -0.00636 -0.00585 2.07731 A3 1.97336 0.01237 0.00000 0.00699 0.00683 1.98019 A4 2.18629 0.05987 0.00000 0.02742 0.02714 2.21343 A5 2.04841 -0.03007 0.00000 -0.01375 -0.01378 2.03463 A6 2.04841 -0.03007 0.00000 -0.01393 -0.01378 2.03463 A7 1.40904 0.04577 0.00000 0.04027 0.03767 1.44671 A8 2.10932 -0.00609 0.00000 -0.00478 -0.00460 2.10472 A9 2.08316 -0.00964 0.00000 -0.00682 -0.00585 2.07731 A10 1.81124 0.01330 0.00000 0.01070 0.01024 1.82148 A11 1.95541 -0.05504 0.00000 -0.04227 -0.04222 1.91319 A12 1.97336 0.01237 0.00000 0.00646 0.00683 1.98019 A13 1.40904 0.04577 0.00000 0.04027 0.03767 1.44671 A14 1.95541 -0.05504 0.00000 -0.04227 -0.04222 1.91319 A15 1.81124 0.01330 0.00000 0.01070 0.01024 1.82148 A16 2.08316 -0.00964 0.00000 -0.00682 -0.00585 2.07731 A17 2.10932 -0.00609 0.00000 -0.00478 -0.00460 2.10472 A18 1.97336 0.01237 0.00000 0.00646 0.00683 1.98019 A19 2.18629 0.05987 0.00000 0.02742 0.02714 2.21343 A20 2.04841 -0.03007 0.00000 -0.01393 -0.01378 2.03463 A21 2.04841 -0.03007 0.00000 -0.01375 -0.01378 2.03463 A22 2.08316 -0.00964 0.00000 -0.00636 -0.00585 2.07731 A23 2.10932 -0.00609 0.00000 -0.00429 -0.00460 2.10472 A24 1.97336 0.01237 0.00000 0.00699 0.00683 1.98019 A25 1.40904 0.04577 0.00000 0.03815 0.03767 1.44671 A26 1.81124 0.01330 0.00000 0.00995 0.01024 1.82148 A27 1.95541 -0.05504 0.00000 -0.04228 -0.04222 1.91319 A28 1.40904 0.04577 0.00000 0.03815 0.03767 1.44671 A29 1.95541 -0.05504 0.00000 -0.04228 -0.04222 1.91319 A30 1.81124 0.01330 0.00000 0.00995 0.01024 1.82148 D1 -2.63625 -0.02903 0.00000 -0.03745 -0.03510 -2.67135 D2 0.51894 -0.00470 0.00000 -0.01325 -0.01331 0.50563 D3 -0.03088 -0.03249 0.00000 -0.04315 -0.04062 -0.07150 D4 3.12432 -0.00815 0.00000 -0.01895 -0.01883 3.10548 D5 -1.89151 0.07130 0.00000 0.07027 0.06888 -1.82263 D6 2.63625 0.02903 0.00000 0.03428 0.03510 2.67135 D7 0.03088 0.03249 0.00000 0.04324 0.04062 0.07150 D8 1.23648 0.04696 0.00000 0.04606 0.04709 1.28357 D9 -0.51894 0.00470 0.00000 0.01007 0.01331 -0.50563 D10 -3.12432 0.00815 0.00000 0.01904 0.01883 -3.10548 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05989 0.00492 0.00000 0.00631 0.00538 2.06526 D13 -2.08867 -0.00175 0.00000 -0.00218 -0.00280 -2.09148 D14 2.08867 0.00175 0.00000 0.00218 0.00280 2.09148 D15 -2.13463 0.00667 0.00000 0.00849 0.00818 -2.12644 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.05989 -0.00492 0.00000 -0.00631 -0.00538 -2.06526 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13463 -0.00667 0.00000 -0.00849 -0.00818 2.12644 D20 1.89151 -0.07130 0.00000 -0.07027 -0.06888 1.82263 D21 -1.23648 -0.04696 0.00000 -0.04606 -0.04709 -1.28357 D22 -0.03088 -0.03249 0.00000 -0.04324 -0.04062 -0.07150 D23 3.12432 -0.00815 0.00000 -0.01904 -0.01883 3.10548 D24 -2.63625 -0.02903 0.00000 -0.03428 -0.03510 -2.67135 D25 0.51894 -0.00470 0.00000 -0.01007 -0.01331 0.50563 D26 0.03088 0.03249 0.00000 0.04315 0.04062 0.07150 D27 2.63625 0.02903 0.00000 0.03745 0.03510 2.67135 D28 -3.12432 0.00815 0.00000 0.01895 0.01883 -3.10548 D29 -0.51894 0.00470 0.00000 0.01325 0.01331 -0.50563 D30 1.89151 -0.07130 0.00000 -0.07131 -0.06888 1.82263 D31 -1.23648 -0.04696 0.00000 -0.04711 -0.04709 -1.28357 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.05989 -0.00492 0.00000 -0.00602 -0.00538 -2.06526 D34 2.08867 0.00175 0.00000 0.00231 0.00280 2.09148 D35 -2.08867 -0.00175 0.00000 -0.00231 -0.00280 -2.09148 D36 2.13463 -0.00667 0.00000 -0.00833 -0.00818 2.12644 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.05989 0.00492 0.00000 0.00602 0.00538 2.06526 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.13463 0.00667 0.00000 0.00833 0.00818 -2.12644 D41 -1.89151 0.07130 0.00000 0.07131 0.06888 -1.82263 D42 1.23648 0.04696 0.00000 0.04711 0.04709 1.28357 Item Value Threshold Converged? Maximum Force 0.101165 0.000450 NO RMS Force 0.036666 0.000300 NO Maximum Displacement 0.250821 0.001800 NO RMS Displacement 0.054085 0.001200 NO Predicted change in Energy=-9.206386D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060219 -0.434802 0.076520 2 6 0 0.070687 0.073023 1.380482 3 6 0 1.262784 0.452965 2.020708 4 6 0 0.936190 -1.726455 3.238132 5 6 0 -0.210776 -1.805231 2.429675 6 6 0 -0.386813 -2.614222 1.293944 7 1 0 -0.985767 -0.296023 -0.482626 8 1 0 -0.838434 0.151163 1.963450 9 1 0 -1.033714 -1.151978 2.691385 10 1 0 0.402985 -3.311945 1.013878 11 1 0 -1.382526 -2.943668 0.996349 12 1 0 0.824561 -0.498688 -0.557607 13 1 0 1.253692 1.206708 2.808319 14 1 0 2.197404 0.422523 1.459823 15 1 0 1.775828 -2.390733 3.031308 16 1 0 0.856933 -1.440937 4.287294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405468 0.000000 3 C 2.513630 1.405468 0.000000 4 C 3.557667 2.727285 2.517669 0.000000 5 C 2.727285 2.169761 2.727285 1.405468 0.000000 6 C 2.517669 2.727285 3.557667 2.513630 1.405468 7 H 1.090203 2.173352 3.447266 4.425392 3.370432 8 H 2.123554 1.082801 2.123554 2.880895 2.106845 9 H 2.880895 2.106845 2.880895 2.123554 1.082801 10 H 3.061233 3.420940 3.990928 2.783055 2.156704 11 H 2.981441 3.370432 4.425392 3.447266 2.173352 12 H 1.090428 2.156704 2.783055 3.990928 3.420940 13 H 3.447266 2.173352 1.090203 2.981441 3.370432 14 H 2.783055 2.156704 1.090428 3.061233 3.420940 15 H 3.990928 3.420940 3.061233 1.090428 2.156704 16 H 4.425392 3.370432 2.981441 1.090203 2.173352 6 7 8 9 10 6 C 0.000000 7 H 2.981441 0.000000 8 H 2.880895 2.490978 0.000000 9 H 2.123554 3.287750 1.505390 0.000000 10 H 1.090428 3.641969 3.799463 3.089270 0.000000 11 H 1.090203 3.058563 3.287750 2.490978 1.823179 12 H 3.061233 1.823179 3.089270 3.799463 3.249877 13 H 4.425392 4.254844 2.490978 3.287750 4.935782 14 H 3.990928 3.797630 3.089270 3.799463 4.167140 15 H 2.783055 4.935782 3.799463 3.089270 2.608323 16 H 3.447266 5.240086 3.287750 2.490978 3.797630 11 12 13 14 15 11 H 0.000000 12 H 3.641969 0.000000 13 H 5.240086 3.797630 0.000000 14 H 4.935782 2.608323 1.823179 0.000000 15 H 3.797630 4.167140 3.641969 3.249877 0.000000 16 H 4.254844 4.935782 3.058563 3.641969 1.823179 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 1.256815 1.258834 0.191573 2 6 0 0.000000 1.084881 -0.412990 3 6 0 -1.256815 1.258834 0.191573 4 6 0 -1.256815 -1.258834 0.191573 5 6 0 0.000000 -1.084881 -0.412990 6 6 0 1.256815 -1.258834 0.191573 7 1 0 2.127422 1.529281 -0.406293 8 1 0 0.000000 0.752695 -1.443578 9 1 0 0.000000 -0.752695 -1.443578 10 1 0 1.304162 -1.624939 1.217614 11 1 0 2.127422 -1.529281 -0.406293 12 1 0 1.304162 1.624939 1.217614 13 1 0 -2.127422 1.529281 -0.406293 14 1 0 -1.304162 1.624939 1.217614 15 1 0 -1.304162 -1.624939 1.217614 16 1 0 -2.127422 -1.529281 -0.406293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2967759 3.5534623 2.2317723 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0220660990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4900145. SCF Done: E(RHF) = -231.486111735 A.U. after 11 cycles Convg = 0.2874D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012626306 0.017900509 0.024208442 2 6 0.025051632 0.083919726 -0.055367350 3 6 -0.020734667 -0.004485519 -0.024816410 4 6 -0.022142765 -0.013882019 -0.019567525 5 6 -0.001584630 -0.093829076 0.043923133 6 6 0.011218209 0.008504009 0.029457327 7 1 0.004381021 -0.013622360 0.013987490 8 1 0.011484386 0.027850847 -0.020532446 9 1 0.002267127 -0.033657662 0.013826208 10 1 -0.004614402 0.011776802 0.000334103 11 1 0.009047737 0.017519516 -0.003408362 12 1 -0.007062087 -0.004557061 0.009458199 13 1 -0.004370241 -0.019494670 0.001127275 14 1 -0.009155893 -0.005962056 0.006381295 15 1 -0.006708208 0.010371807 -0.002742801 16 1 0.000296475 0.011647206 -0.016268578 ------------------------------------------------------------------- Cartesian Forces: Max 0.093829076 RMS 0.025263288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050867880 RMS 0.020241650 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 --- 0.05086 0.01804 0.01844 0.02025 0.03187 Eigenvalues --- 0.03399 0.04009 0.00687 0.05163 0.05244 Eigenvalues --- 0.05249 0.05354 0.06036 0.07052 0.07343 Eigenvalues --- 0.07733 0.07782 0.07991 0.08391 0.08502 Eigenvalues --- 0.08599 0.10174 0.12280 0.15987 0.15991 Eigenvalues --- 0.16766 0.17640 0.32946 0.34424 0.34434 Eigenvalues --- 0.34436 0.34436 0.34439 0.34439 0.34440 Eigenvalues --- 0.34440 0.34597 0.38432 0.40676 0.40724 Eigenvalues --- 0.42035 0.631701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05464 0.00411 0.00302 -0.05464 0.00000 R6 R7 R8 R9 R10 1 0.57929 -0.00411 -0.00302 -0.05464 -0.00302 R11 R12 R13 R14 R15 1 -0.00411 0.05464 0.00000 0.00302 0.00411 R16 A1 A2 A3 A4 1 -0.57929 -0.02895 -0.02293 -0.02785 0.00000 A5 A6 A7 A8 A9 1 -0.00945 0.00945 -0.11247 0.02895 0.02293 A10 A11 A12 A13 A14 1 -0.04173 0.00034 0.02785 -0.11247 0.00034 A15 A16 A17 A18 A19 1 -0.04173 0.02293 0.02895 0.02785 0.00000 A20 A21 A22 A23 A24 1 0.00945 -0.00945 -0.02293 -0.02895 -0.02785 A25 A26 A27 A28 A29 1 0.11247 0.04173 -0.00034 0.11247 -0.00034 A30 D1 D2 D3 D4 1 0.04173 0.16789 0.16772 -0.00495 -0.00512 D5 D6 D7 D8 D9 1 0.05452 0.16789 -0.00495 0.05435 0.16772 D10 D11 D12 D13 D14 1 -0.00512 0.00000 -0.01359 -0.00460 0.00460 D15 D16 D17 D18 D19 1 -0.00899 0.00000 0.01359 0.00000 0.00899 D20 D21 D22 D23 D24 1 -0.05452 -0.05435 0.00495 0.00512 -0.16789 D25 D26 D27 D28 D29 1 -0.16772 0.00495 -0.16789 0.00512 -0.16772 D30 D31 D32 D33 D34 1 0.05452 0.05435 0.00000 -0.01359 -0.00460 D35 D36 D37 D38 D39 1 0.00460 -0.00899 0.00000 0.01359 0.00000 D40 D41 D42 1 0.00899 -0.05452 -0.05435 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05464 0.05464 0.00000 0.05086 2 R2 0.00411 0.00411 0.00000 0.01804 3 R3 0.00302 0.00302 0.00000 0.01844 4 R4 -0.05464 -0.05464 0.00270 0.02025 5 R5 0.00000 0.00000 0.00000 0.03187 6 R6 0.57929 0.57929 -0.01415 0.03399 7 R7 -0.00411 -0.00411 0.00000 0.04009 8 R8 -0.00302 -0.00302 0.00000 0.00687 9 R9 -0.05464 -0.05464 0.01427 0.05163 10 R10 -0.00302 -0.00302 0.00000 0.05244 11 R11 -0.00411 -0.00411 0.00000 0.05249 12 R12 0.05464 0.05464 0.00000 0.05354 13 R13 0.00000 0.00000 0.00000 0.06036 14 R14 0.00302 0.00302 0.00544 0.07052 15 R15 0.00411 0.00411 0.00000 0.07343 16 R16 -0.57929 -0.57929 -0.00348 0.07733 17 A1 -0.02895 -0.02895 0.00000 0.07782 18 A2 -0.02293 -0.02293 0.00000 0.07991 19 A3 -0.02785 -0.02785 0.01104 0.08391 20 A4 0.00000 0.00000 0.00000 0.08502 21 A5 -0.00945 -0.00945 0.00000 0.08599 22 A6 0.00945 0.00945 0.00000 0.10174 23 A7 -0.11247 -0.11247 0.00000 0.12280 24 A8 0.02895 0.02895 0.00000 0.15987 25 A9 0.02293 0.02293 0.00000 0.15991 26 A10 -0.04173 -0.04173 -0.02357 0.16766 27 A11 0.00034 0.00034 0.00000 0.17640 28 A12 0.02785 0.02785 0.00502 0.32946 29 A13 -0.11247 -0.11247 -0.01614 0.34424 30 A14 0.00034 0.00034 0.00000 0.34434 31 A15 -0.04173 -0.04173 0.00000 0.34436 32 A16 0.02293 0.02293 0.00000 0.34436 33 A17 0.02895 0.02895 -0.00210 0.34439 34 A18 0.02785 0.02785 0.00000 0.34439 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00945 0.00945 0.00000 0.34440 37 A21 -0.00945 -0.00945 0.00000 0.34597 38 A22 -0.02293 -0.02293 0.00000 0.38432 39 A23 -0.02895 -0.02895 -0.01974 0.40676 40 A24 -0.02785 -0.02785 0.00000 0.40724 41 A25 0.11247 0.11247 0.00000 0.42035 42 A26 0.04173 0.04173 0.08487 0.63170 43 A27 -0.00034 -0.00034 0.000001000.00000 44 A28 0.11247 0.11247 0.000001000.00000 45 A29 -0.00034 -0.00034 0.000001000.00000 46 A30 0.04173 0.04173 0.000001000.00000 47 D1 0.16789 0.16789 0.000001000.00000 48 D2 0.16772 0.16772 0.000001000.00000 49 D3 -0.00495 -0.00495 0.000001000.00000 50 D4 -0.00512 -0.00512 0.000001000.00000 51 D5 0.05452 0.05452 0.000001000.00000 52 D6 0.16789 0.16789 0.000001000.00000 53 D7 -0.00495 -0.00495 0.000001000.00000 54 D8 0.05435 0.05435 0.000001000.00000 55 D9 0.16772 0.16772 0.000001000.00000 56 D10 -0.00512 -0.00512 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01359 -0.01359 0.000001000.00000 59 D13 -0.00460 -0.00460 0.000001000.00000 60 D14 0.00460 0.00460 0.000001000.00000 61 D15 -0.00899 -0.00899 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01359 0.01359 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00899 0.00899 0.000001000.00000 66 D20 -0.05452 -0.05452 0.000001000.00000 67 D21 -0.05435 -0.05435 0.000001000.00000 68 D22 0.00495 0.00495 0.000001000.00000 69 D23 0.00512 0.00512 0.000001000.00000 70 D24 -0.16789 -0.16789 0.000001000.00000 71 D25 -0.16772 -0.16772 0.000001000.00000 72 D26 0.00495 0.00495 0.000001000.00000 73 D27 -0.16789 -0.16789 0.000001000.00000 74 D28 0.00512 0.00512 0.000001000.00000 75 D29 -0.16772 -0.16772 0.000001000.00000 76 D30 0.05452 0.05452 0.000001000.00000 77 D31 0.05435 0.05435 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01359 -0.01359 0.000001000.00000 80 D34 -0.00460 -0.00460 0.000001000.00000 81 D35 0.00460 0.00460 0.000001000.00000 82 D36 -0.00899 -0.00899 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01359 0.01359 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00899 0.00899 0.000001000.00000 87 D41 -0.05452 -0.05452 0.000001000.00000 88 D42 -0.05435 -0.05435 0.000001000.00000 RFO step: Lambda0=5.086213763D-02 Lambda=-2.35250664D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.770 Iteration 1 RMS(Cart)= 0.03781726 RMS(Int)= 0.00113928 Iteration 2 RMS(Cart)= 0.00120622 RMS(Int)= 0.00047947 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00047947 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65595 -0.05087 0.00000 -0.03331 -0.03289 2.62306 R2 2.06018 -0.01263 0.00000 -0.01355 -0.01355 2.04664 R3 2.06061 -0.01096 0.00000 -0.01110 -0.01110 2.04951 R4 2.65595 -0.05087 0.00000 -0.03233 -0.03289 2.62306 R5 2.04620 -0.01869 0.00000 0.00017 0.00017 2.04636 R6 4.75770 0.04710 0.00000 -0.01303 -0.00263 4.75507 R7 2.06018 -0.01263 0.00000 -0.01347 -0.01355 2.04664 R8 2.06061 -0.01096 0.00000 -0.01104 -0.01110 2.04951 R9 2.65595 -0.05087 0.00000 -0.03233 -0.03289 2.62306 R10 2.06061 -0.01096 0.00000 -0.01104 -0.01110 2.04951 R11 2.06018 -0.01263 0.00000 -0.01347 -0.01355 2.04664 R12 2.65595 -0.05087 0.00000 -0.03331 -0.03289 2.62306 R13 2.04620 -0.01869 0.00000 0.00017 0.00017 2.04636 R14 2.06061 -0.01096 0.00000 -0.01110 -0.01110 2.04951 R15 2.06018 -0.01263 0.00000 -0.01355 -0.01355 2.04664 R16 4.75770 0.04710 0.00000 -0.00262 -0.00263 4.75507 A1 2.10472 -0.00338 0.00000 0.00189 0.00201 2.10673 A2 2.07731 -0.00355 0.00000 0.00359 0.00355 2.08086 A3 1.98019 0.00801 0.00000 0.01445 0.01352 1.99371 A4 2.21343 0.02025 0.00000 -0.02905 -0.03018 2.18325 A5 2.03463 -0.01036 0.00000 0.01362 0.01320 2.04783 A6 2.03463 -0.01036 0.00000 0.01345 0.01320 2.04783 A7 1.44671 0.02238 0.00000 0.03066 0.02997 1.47668 A8 2.10472 -0.00338 0.00000 0.00137 0.00201 2.10673 A9 2.07731 -0.00355 0.00000 0.00317 0.00355 2.08086 A10 1.82148 0.00434 0.00000 -0.03096 -0.03254 1.78895 A11 1.91319 -0.03017 0.00000 -0.03576 -0.03626 1.87693 A12 1.98019 0.00801 0.00000 0.01395 0.01352 1.99371 A13 1.44671 0.02238 0.00000 0.03066 0.02997 1.47668 A14 1.91319 -0.03017 0.00000 -0.03576 -0.03626 1.87693 A15 1.82148 0.00434 0.00000 -0.03096 -0.03254 1.78895 A16 2.07731 -0.00355 0.00000 0.00317 0.00355 2.08086 A17 2.10472 -0.00338 0.00000 0.00137 0.00201 2.10673 A18 1.98019 0.00801 0.00000 0.01395 0.01352 1.99371 A19 2.21343 0.02025 0.00000 -0.02905 -0.03018 2.18325 A20 2.03463 -0.01036 0.00000 0.01345 0.01320 2.04783 A21 2.03463 -0.01036 0.00000 0.01362 0.01320 2.04783 A22 2.07731 -0.00355 0.00000 0.00359 0.00355 2.08086 A23 2.10472 -0.00338 0.00000 0.00189 0.00201 2.10673 A24 1.98019 0.00801 0.00000 0.01445 0.01352 1.99371 A25 1.44671 0.02238 0.00000 0.02864 0.02997 1.47668 A26 1.82148 0.00434 0.00000 -0.03171 -0.03254 1.78895 A27 1.91319 -0.03017 0.00000 -0.03575 -0.03626 1.87693 A28 1.44671 0.02238 0.00000 0.02864 0.02997 1.47668 A29 1.91319 -0.03017 0.00000 -0.03575 -0.03626 1.87693 A30 1.82148 0.00434 0.00000 -0.03171 -0.03254 1.78895 D1 -2.67135 -0.02242 0.00000 -0.09223 -0.08947 -2.76082 D2 0.50563 -0.00515 0.00000 -0.02274 -0.02268 0.48295 D3 -0.07150 -0.01780 0.00000 -0.04678 -0.04427 -0.11577 D4 3.10548 -0.00054 0.00000 0.02271 0.02252 3.12801 D5 -1.82263 0.04038 0.00000 0.07097 0.06913 -1.75350 D6 2.67135 0.02242 0.00000 0.08922 0.08947 2.76082 D7 0.07150 0.01780 0.00000 0.04687 0.04427 0.11577 D8 1.28357 0.02311 0.00000 0.00148 0.00234 1.28591 D9 -0.50563 0.00515 0.00000 0.01973 0.02268 -0.48295 D10 -3.10548 0.00054 0.00000 -0.02262 -0.02252 -3.12801 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06526 0.00226 0.00000 0.01192 0.01130 2.07657 D13 -2.09148 -0.00153 0.00000 -0.00818 -0.00806 -2.09953 D14 2.09148 0.00153 0.00000 0.00818 0.00806 2.09953 D15 -2.12644 0.00379 0.00000 0.02010 0.01936 -2.10708 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06526 -0.00226 0.00000 -0.01192 -0.01130 -2.07657 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12644 -0.00379 0.00000 -0.02010 -0.01936 2.10708 D20 1.82263 -0.04038 0.00000 -0.07097 -0.06913 1.75350 D21 -1.28357 -0.02311 0.00000 -0.00148 -0.00234 -1.28591 D22 -0.07150 -0.01780 0.00000 -0.04687 -0.04427 -0.11577 D23 3.10548 -0.00054 0.00000 0.02262 0.02252 3.12801 D24 -2.67135 -0.02242 0.00000 -0.08922 -0.08947 -2.76082 D25 0.50563 -0.00515 0.00000 -0.01973 -0.02268 0.48295 D26 0.07150 0.01780 0.00000 0.04678 0.04427 0.11577 D27 2.67135 0.02242 0.00000 0.09223 0.08947 2.76082 D28 -3.10548 0.00054 0.00000 -0.02271 -0.02252 -3.12801 D29 -0.50563 0.00515 0.00000 0.02274 0.02268 -0.48295 D30 1.82263 -0.04038 0.00000 -0.07195 -0.06913 1.75350 D31 -1.28357 -0.02311 0.00000 -0.00246 -0.00234 -1.28591 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06526 -0.00226 0.00000 -0.01168 -0.01130 -2.07657 D34 2.09148 0.00153 0.00000 0.00826 0.00806 2.09953 D35 -2.09148 -0.00153 0.00000 -0.00826 -0.00806 -2.09953 D36 2.12644 -0.00379 0.00000 -0.01994 -0.01936 2.10708 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06526 0.00226 0.00000 0.01168 0.01130 2.07657 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12644 0.00379 0.00000 0.01994 0.01936 -2.10708 D41 -1.82263 0.04038 0.00000 0.07195 0.06913 -1.75350 D42 1.28357 0.02311 0.00000 0.00246 0.00234 1.28591 Item Value Threshold Converged? Maximum Force 0.050868 0.000450 NO RMS Force 0.020242 0.000300 NO Maximum Displacement 0.116434 0.001800 NO RMS Displacement 0.037992 0.001200 NO Predicted change in Energy=-3.015262D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049058 -0.425725 0.097205 2 6 0 0.055837 0.118693 1.369733 3 6 0 1.247544 0.444327 2.002598 4 6 0 0.921131 -1.733886 3.219348 5 6 0 -0.236731 -1.833670 2.460323 6 6 0 -0.375471 -2.603938 1.313955 7 1 0 -0.967348 -0.333967 -0.469617 8 1 0 -0.855541 0.212777 1.946956 9 1 0 -1.066152 -1.192671 2.732040 10 1 0 0.431424 -3.266474 1.020312 11 1 0 -1.354572 -2.917991 0.973819 12 1 0 0.842638 -0.522366 -0.512547 13 1 0 1.265421 1.164275 2.811497 14 1 0 2.177580 0.373414 1.449187 15 1 0 1.766367 -2.370694 2.982046 16 1 0 0.878196 -1.419749 4.254933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388064 0.000000 3 C 2.463471 1.388064 0.000000 4 C 3.521410 2.757147 2.516275 0.000000 5 C 2.757147 2.255373 2.757147 1.388064 0.000000 6 C 2.516275 2.757147 3.521410 2.463471 1.388064 7 H 1.083033 2.152909 3.409301 4.374309 3.371566 8 H 2.116525 1.082889 2.116525 2.926609 2.198731 9 H 2.926609 2.198731 2.926609 2.116525 1.082889 10 H 3.025367 3.423816 3.924408 2.724775 2.138455 11 H 2.946899 3.371566 4.374309 3.409301 2.152909 12 H 1.084555 2.138455 2.724775 3.924408 3.423816 13 H 3.409301 2.152909 1.083033 2.946899 3.371566 14 H 2.724775 2.138455 1.084555 3.025367 3.423816 15 H 3.924408 3.423816 3.025367 1.084555 2.138455 16 H 4.374309 3.371566 2.946899 1.083033 2.152909 6 7 8 9 10 6 C 0.000000 7 H 2.946899 0.000000 8 H 2.926609 2.480172 0.000000 9 H 2.116525 3.316284 1.623576 0.000000 10 H 1.084555 3.574359 3.823628 3.077889 0.000000 11 H 1.083033 2.985068 3.316284 2.480172 1.820270 12 H 3.025367 1.820270 3.077889 3.823628 3.169997 13 H 4.374309 4.242132 2.480172 3.316284 4.851332 14 H 3.924408 3.751369 3.077889 3.823628 4.059775 15 H 2.724775 4.851332 3.823628 3.077889 2.536315 16 H 3.409301 5.187130 3.316284 2.480172 3.751369 11 12 13 14 15 11 H 0.000000 12 H 3.574359 0.000000 13 H 5.187130 3.751369 0.000000 14 H 4.851332 2.536315 1.820270 0.000000 15 H 3.751369 4.059775 3.574359 3.169997 0.000000 16 H 4.242132 4.851332 2.985068 3.574359 1.820270 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 1.231735 1.258137 0.195580 2 6 0 0.000000 1.127686 -0.430943 3 6 0 -1.231735 1.258137 0.195580 4 6 0 -1.231735 -1.258137 0.195580 5 6 0 0.000000 -1.127686 -0.430943 6 6 0 1.231735 -1.258137 0.195580 7 1 0 2.121066 1.492534 -0.376355 8 1 0 0.000000 0.811788 -1.466730 9 1 0 0.000000 -0.811788 -1.466730 10 1 0 1.268157 -1.584999 1.229067 11 1 0 2.121066 -1.492534 -0.376355 12 1 0 1.268157 1.584999 1.229067 13 1 0 -2.121066 1.492534 -0.376355 14 1 0 -1.268157 1.584999 1.229067 15 1 0 -1.268157 -1.584999 1.229067 16 1 0 -2.121066 -1.492534 -0.376355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4048885 3.5041380 2.2523345 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9211440593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4900145. SCF Done: E(RHF) = -231.517976374 A.U. after 10 cycles Convg = 0.6017D-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 0.005295536 0.008086356 0.014956321 2 6 0.018134510 0.061546555 -0.040444137 3 6 -0.012822113 -0.004071030 -0.011668055 4 6 -0.012940090 -0.004858310 -0.011228280 5 6 -0.001372106 -0.068624772 0.032269569 6 6 0.005177559 0.007299076 0.015396095 7 1 0.001750604 -0.011140829 0.009980482 8 1 0.009495941 0.021464618 -0.016263208 9 1 0.002315446 -0.026452181 0.010503117 10 1 -0.002940756 0.008209938 -0.000238924 11 1 0.005445839 0.013518168 -0.003794034 12 1 -0.004715590 -0.003633865 0.006377025 13 1 -0.003203391 -0.014465081 0.002700453 14 1 -0.005944034 -0.004458181 0.004571793 15 1 -0.004169200 0.007385622 -0.002044156 16 1 0.000491844 0.010193917 -0.011074063 ------------------------------------------------------------------- Cartesian Forces: Max 0.068624772 RMS 0.018037011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031944964 RMS 0.014385693 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 --- 0.05049 0.01185 0.01815 0.01880 0.02318 Eigenvalues --- 0.03261 0.04104 0.05019 0.00659 0.05423 Eigenvalues --- 0.05443 0.05576 0.06051 0.07373 0.07492 Eigenvalues --- 0.07742 0.07900 0.07919 0.08136 0.08363 Eigenvalues --- 0.08459 0.10204 0.12223 0.15576 0.15913 Eigenvalues --- 0.15916 0.17488 0.32824 0.34432 0.34434 Eigenvalues --- 0.34436 0.34436 0.34439 0.34440 0.34440 Eigenvalues --- 0.34483 0.34597 0.38524 0.40313 0.40634 Eigenvalues --- 0.42093 0.600421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05440 0.00411 0.00302 -0.05440 0.00000 R6 R7 R8 R9 R10 1 0.57766 -0.00411 -0.00302 -0.05440 -0.00302 R11 R12 R13 R14 R15 1 -0.00411 0.05440 0.00000 0.00302 0.00411 R16 A1 A2 A3 A4 1 -0.57766 -0.02716 -0.02054 -0.02565 0.00000 A5 A6 A7 A8 A9 1 -0.00940 0.00940 -0.11256 0.02716 0.02054 A10 A11 A12 A13 A14 1 -0.03982 -0.00093 0.02565 -0.11256 -0.00093 A15 A16 A17 A18 A19 1 -0.03982 0.02054 0.02716 0.02565 0.00000 A20 A21 A22 A23 A24 1 0.00940 -0.00940 -0.02054 -0.02716 -0.02565 A25 A26 A27 A28 A29 1 0.11256 0.03982 0.00093 0.11256 0.00093 A30 D1 D2 D3 D4 1 0.03982 0.16925 0.16876 -0.00466 -0.00516 D5 D6 D7 D8 D9 1 0.05751 0.16925 -0.00466 0.05701 0.16876 D10 D11 D12 D13 D14 1 -0.00516 0.00000 -0.01326 -0.00433 0.00433 D15 D16 D17 D18 D19 1 -0.00893 0.00000 0.01326 0.00000 0.00893 D20 D21 D22 D23 D24 1 -0.05751 -0.05701 0.00466 0.00516 -0.16925 D25 D26 D27 D28 D29 1 -0.16876 0.00466 -0.16925 0.00516 -0.16876 D30 D31 D32 D33 D34 1 0.05751 0.05701 0.00000 -0.01326 -0.00433 D35 D36 D37 D38 D39 1 0.00433 -0.00893 0.00000 0.01326 0.00000 D40 D41 D42 1 0.00893 -0.05751 -0.05701 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05440 0.05440 0.00000 0.05049 2 R2 0.00411 0.00411 -0.02145 0.01185 3 R3 0.00302 0.00302 0.00000 0.01815 4 R4 -0.05440 -0.05440 0.00000 0.01880 5 R5 0.00000 0.00000 0.00942 0.02318 6 R6 0.57766 0.57766 0.00000 0.03261 7 R7 -0.00411 -0.00411 0.00000 0.04104 8 R8 -0.00302 -0.00302 0.01020 0.05019 9 R9 -0.05440 -0.05440 0.00000 0.00659 10 R10 -0.00302 -0.00302 0.00000 0.05423 11 R11 -0.00411 -0.00411 0.00000 0.05443 12 R12 0.05440 0.05440 0.00000 0.05576 13 R13 0.00000 0.00000 0.00000 0.06051 14 R14 0.00302 0.00302 0.00000 0.07373 15 R15 0.00411 0.00411 0.00301 0.07492 16 R16 -0.57766 -0.57766 -0.00600 0.07742 17 A1 -0.02716 -0.02716 0.00000 0.07900 18 A2 -0.02054 -0.02054 0.00000 0.07919 19 A3 -0.02565 -0.02565 0.00590 0.08136 20 A4 0.00000 0.00000 0.00000 0.08363 21 A5 -0.00940 -0.00940 0.00000 0.08459 22 A6 0.00940 0.00940 0.00000 0.10204 23 A7 -0.11256 -0.11256 0.00000 0.12223 24 A8 0.02716 0.02716 -0.01789 0.15576 25 A9 0.02054 0.02054 0.00000 0.15913 26 A10 -0.03982 -0.03982 0.00000 0.15916 27 A11 -0.00093 -0.00093 0.00000 0.17488 28 A12 0.02565 0.02565 0.00451 0.32824 29 A13 -0.11256 -0.11256 -0.00333 0.34432 30 A14 -0.00093 -0.00093 0.00000 0.34434 31 A15 -0.03982 -0.03982 0.00000 0.34436 32 A16 0.02054 0.02054 0.00000 0.34436 33 A17 0.02716 0.02716 0.00000 0.34439 34 A18 0.02565 0.02565 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00940 0.00940 -0.00933 0.34483 37 A21 -0.00940 -0.00940 0.00000 0.34597 38 A22 -0.02054 -0.02054 0.00000 0.38524 39 A23 -0.02716 -0.02716 -0.00449 0.40313 40 A24 -0.02565 -0.02565 0.00000 0.40634 41 A25 0.11256 0.11256 0.00000 0.42093 42 A26 0.03982 0.03982 0.05798 0.60042 43 A27 0.00093 0.00093 0.000001000.00000 44 A28 0.11256 0.11256 0.000001000.00000 45 A29 0.00093 0.00093 0.000001000.00000 46 A30 0.03982 0.03982 0.000001000.00000 47 D1 0.16925 0.16925 0.000001000.00000 48 D2 0.16876 0.16876 0.000001000.00000 49 D3 -0.00466 -0.00466 0.000001000.00000 50 D4 -0.00516 -0.00516 0.000001000.00000 51 D5 0.05751 0.05751 0.000001000.00000 52 D6 0.16925 0.16925 0.000001000.00000 53 D7 -0.00466 -0.00466 0.000001000.00000 54 D8 0.05701 0.05701 0.000001000.00000 55 D9 0.16876 0.16876 0.000001000.00000 56 D10 -0.00516 -0.00516 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01326 -0.01326 0.000001000.00000 59 D13 -0.00433 -0.00433 0.000001000.00000 60 D14 0.00433 0.00433 0.000001000.00000 61 D15 -0.00893 -0.00893 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01326 0.01326 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00893 0.00893 0.000001000.00000 66 D20 -0.05751 -0.05751 0.000001000.00000 67 D21 -0.05701 -0.05701 0.000001000.00000 68 D22 0.00466 0.00466 0.000001000.00000 69 D23 0.00516 0.00516 0.000001000.00000 70 D24 -0.16925 -0.16925 0.000001000.00000 71 D25 -0.16876 -0.16876 0.000001000.00000 72 D26 0.00466 0.00466 0.000001000.00000 73 D27 -0.16925 -0.16925 0.000001000.00000 74 D28 0.00516 0.00516 0.000001000.00000 75 D29 -0.16876 -0.16876 0.000001000.00000 76 D30 0.05751 0.05751 0.000001000.00000 77 D31 0.05701 0.05701 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01326 -0.01326 0.000001000.00000 80 D34 -0.00433 -0.00433 0.000001000.00000 81 D35 0.00433 0.00433 0.000001000.00000 82 D36 -0.00893 -0.00893 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01326 0.01326 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00893 0.00893 0.000001000.00000 87 D41 -0.05751 -0.05751 0.000001000.00000 88 D42 -0.05701 -0.05701 0.000001000.00000 RFO step: Lambda0=5.049264707D-02 Lambda=-2.42975463D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.454 Iteration 1 RMS(Cart)= 0.04200129 RMS(Int)= 0.00131292 Iteration 2 RMS(Cart)= 0.00145682 RMS(Int)= 0.00045648 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00045647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62306 -0.02916 0.00000 -0.00157 -0.00144 2.62162 R2 2.04664 -0.00765 0.00000 -0.00418 -0.00418 2.04246 R3 2.04951 -0.00714 0.00000 -0.00478 -0.00478 2.04474 R4 2.62306 -0.02916 0.00000 -0.00123 -0.00144 2.62162 R5 2.04636 -0.01480 0.00000 -0.00347 -0.00347 2.04289 R6 4.75507 0.03080 0.00000 -0.06673 -0.06311 4.69196 R7 2.04664 -0.00765 0.00000 -0.00416 -0.00418 2.04246 R8 2.04951 -0.00714 0.00000 -0.00476 -0.00478 2.04474 R9 2.62306 -0.02916 0.00000 -0.00123 -0.00144 2.62162 R10 2.04951 -0.00714 0.00000 -0.00476 -0.00478 2.04474 R11 2.04664 -0.00765 0.00000 -0.00416 -0.00418 2.04246 R12 2.62306 -0.02916 0.00000 -0.00157 -0.00144 2.62162 R13 2.04636 -0.01480 0.00000 -0.00347 -0.00347 2.04289 R14 2.04951 -0.00714 0.00000 -0.00478 -0.00478 2.04474 R15 2.04664 -0.00765 0.00000 -0.00418 -0.00418 2.04246 R16 4.75507 0.03080 0.00000 -0.06311 -0.06311 4.69196 A1 2.10673 -0.00199 0.00000 0.00607 0.00616 2.11290 A2 2.08086 -0.00239 0.00000 0.00052 0.00067 2.08153 A3 1.99371 0.00564 0.00000 0.00862 0.00774 2.00145 A4 2.18325 0.01384 0.00000 -0.02633 -0.02690 2.15635 A5 2.04783 -0.00748 0.00000 0.01100 0.01073 2.05856 A6 2.04783 -0.00748 0.00000 0.01094 0.01073 2.05856 A7 1.47668 0.01776 0.00000 0.03429 0.03484 1.51152 A8 2.10673 -0.00199 0.00000 0.00590 0.00616 2.11290 A9 2.08086 -0.00239 0.00000 0.00039 0.00067 2.08153 A10 1.78895 0.00270 0.00000 -0.02539 -0.02653 1.76242 A11 1.87693 -0.02409 0.00000 -0.03978 -0.04025 1.83669 A12 1.99371 0.00564 0.00000 0.00846 0.00774 2.00145 A13 1.47668 0.01776 0.00000 0.03429 0.03484 1.51152 A14 1.87693 -0.02409 0.00000 -0.03978 -0.04025 1.83669 A15 1.78895 0.00270 0.00000 -0.02539 -0.02653 1.76242 A16 2.08086 -0.00239 0.00000 0.00039 0.00067 2.08153 A17 2.10673 -0.00199 0.00000 0.00590 0.00616 2.11290 A18 1.99371 0.00564 0.00000 0.00846 0.00774 2.00145 A19 2.18325 0.01384 0.00000 -0.02633 -0.02690 2.15635 A20 2.04783 -0.00748 0.00000 0.01094 0.01073 2.05856 A21 2.04783 -0.00748 0.00000 0.01100 0.01073 2.05856 A22 2.08086 -0.00239 0.00000 0.00052 0.00067 2.08153 A23 2.10673 -0.00199 0.00000 0.00607 0.00616 2.11290 A24 1.99371 0.00564 0.00000 0.00862 0.00774 2.00145 A25 1.47668 0.01776 0.00000 0.03358 0.03484 1.51152 A26 1.78895 0.00270 0.00000 -0.02564 -0.02653 1.76242 A27 1.87693 -0.02409 0.00000 -0.03979 -0.04025 1.83669 A28 1.47668 0.01776 0.00000 0.03358 0.03484 1.51152 A29 1.87693 -0.02409 0.00000 -0.03979 -0.04025 1.83669 A30 1.78895 0.00270 0.00000 -0.02564 -0.02653 1.76242 D1 -2.76082 -0.01843 0.00000 -0.08312 -0.08190 -2.84272 D2 0.48295 -0.00449 0.00000 -0.03156 -0.03146 0.45149 D3 -0.11577 -0.01399 0.00000 -0.04617 -0.04526 -0.16103 D4 3.12801 -0.00005 0.00000 0.00538 0.00517 3.13318 D5 -1.75350 0.03194 0.00000 0.07278 0.07192 -1.68158 D6 2.76082 0.01843 0.00000 0.08206 0.08190 2.84272 D7 0.11577 0.01399 0.00000 0.04620 0.04526 0.16103 D8 1.28591 0.01800 0.00000 0.02123 0.02148 1.30739 D9 -0.48295 0.00449 0.00000 0.03051 0.03146 -0.45149 D10 -3.12801 0.00005 0.00000 -0.00535 -0.00517 -3.13318 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07657 0.00136 0.00000 0.00833 0.00787 2.08443 D13 -2.09953 -0.00160 0.00000 -0.01245 -0.01223 -2.11177 D14 2.09953 0.00160 0.00000 0.01245 0.01223 2.11177 D15 -2.10708 0.00296 0.00000 0.02078 0.02010 -2.08698 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07657 -0.00136 0.00000 -0.00833 -0.00787 -2.08443 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.10708 -0.00296 0.00000 -0.02078 -0.02010 2.08698 D20 1.75350 -0.03194 0.00000 -0.07278 -0.07192 1.68158 D21 -1.28591 -0.01800 0.00000 -0.02123 -0.02148 -1.30739 D22 -0.11577 -0.01399 0.00000 -0.04620 -0.04526 -0.16103 D23 3.12801 -0.00005 0.00000 0.00535 0.00517 3.13318 D24 -2.76082 -0.01843 0.00000 -0.08206 -0.08190 -2.84272 D25 0.48295 -0.00449 0.00000 -0.03051 -0.03146 0.45149 D26 0.11577 0.01399 0.00000 0.04617 0.04526 0.16103 D27 2.76082 0.01843 0.00000 0.08312 0.08190 2.84272 D28 -3.12801 0.00005 0.00000 -0.00538 -0.00517 -3.13318 D29 -0.48295 0.00449 0.00000 0.03156 0.03146 -0.45149 D30 1.75350 -0.03194 0.00000 -0.07314 -0.07192 1.68158 D31 -1.28591 -0.01800 0.00000 -0.02158 -0.02148 -1.30739 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07657 -0.00136 0.00000 -0.00825 -0.00787 -2.08443 D34 2.09953 0.00160 0.00000 0.01247 0.01223 2.11177 D35 -2.09953 -0.00160 0.00000 -0.01247 -0.01223 -2.11177 D36 2.10708 -0.00296 0.00000 -0.02072 -0.02010 2.08698 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07657 0.00136 0.00000 0.00825 0.00787 2.08443 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.10708 0.00296 0.00000 0.02072 0.02010 -2.08698 D41 -1.75350 0.03194 0.00000 0.07314 0.07192 -1.68158 D42 1.28591 0.01800 0.00000 0.02158 0.02148 1.30739 Item Value Threshold Converged? Maximum Force 0.031945 0.000450 NO RMS Force 0.014386 0.000300 NO Maximum Displacement 0.136827 0.001800 NO RMS Displacement 0.042209 0.001200 NO Predicted change in Energy=-2.058437D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047856 -0.436200 0.113309 2 6 0 0.037843 0.155348 1.365241 3 6 0 1.238864 0.427220 2.004178 4 6 0 0.916783 -1.722082 3.204778 5 6 0 -0.262915 -1.851669 2.486360 6 6 0 -0.369936 -2.585502 1.313909 7 1 0 -0.958795 -0.385601 -0.466176 8 1 0 -0.876083 0.285182 1.927873 9 1 0 -1.104658 -1.240143 2.779919 10 1 0 0.456871 -3.210934 1.004059 11 1 0 -1.334280 -2.891282 0.933498 12 1 0 0.852717 -0.569385 -0.471511 13 1 0 1.285630 1.120463 2.832067 14 1 0 2.166145 0.311957 1.458607 15 1 0 1.770299 -2.329592 2.934177 16 1 0 0.910145 -1.385218 4.231741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387302 0.000000 3 C 2.444694 1.387302 0.000000 4 C 3.484423 2.771494 2.482876 0.000000 5 C 2.771494 2.318509 2.771494 1.387302 0.000000 6 C 2.482876 2.771494 3.484423 2.444694 1.387302 7 H 1.080821 2.154066 3.404854 4.333576 3.369136 8 H 2.121083 1.081051 2.121083 2.978920 2.292164 9 H 2.978920 2.292164 2.978920 2.121083 1.081051 10 H 2.957589 3.411435 3.853299 2.696547 2.136097 11 H 2.890506 3.369136 4.333576 3.404854 2.154066 12 H 1.082027 2.136097 2.696547 3.853299 3.411435 13 H 3.404854 2.154066 1.080821 2.890506 3.369136 14 H 2.696547 2.136097 1.082027 2.957589 3.411435 15 H 3.853299 3.411435 2.957589 1.082027 2.136097 16 H 4.333576 3.369136 2.890506 1.080821 2.154066 6 7 8 9 10 6 C 0.000000 7 H 2.890506 0.000000 8 H 2.978920 2.487621 0.000000 9 H 2.121083 3.359859 1.762058 0.000000 10 H 1.082027 3.485428 3.853963 3.078323 0.000000 11 H 1.080821 2.894566 3.359859 2.487621 1.820819 12 H 2.957589 1.820819 3.078323 3.853963 3.051521 13 H 4.333576 4.264280 2.487621 3.359859 4.773830 14 H 3.853299 3.735857 3.078323 3.853963 3.941953 15 H 2.696547 4.773830 3.853963 3.078323 2.495438 16 H 3.404854 5.153891 3.359859 2.487621 3.735857 11 12 13 14 15 11 H 0.000000 12 H 3.485428 0.000000 13 H 5.153891 3.735857 0.000000 14 H 4.773830 2.495438 1.820819 0.000000 15 H 3.735857 3.941953 3.485428 3.051521 0.000000 16 H 4.264280 4.773830 2.894566 3.485428 1.820819 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 -1.222347 1.241438 -0.200250 2 6 0 0.000000 1.159254 0.450688 3 6 0 1.222347 1.241438 -0.200250 4 6 0 1.222347 -1.241438 -0.200250 5 6 0 0.000000 -1.159254 0.450688 6 6 0 -1.222347 -1.241438 -0.200250 7 1 0 -2.132140 1.447283 0.345716 8 1 0 0.000000 0.881029 1.495323 9 1 0 0.000000 -0.881029 1.495323 10 1 0 -1.247719 -1.525761 -1.243945 11 1 0 -2.132140 -1.447283 0.345716 12 1 0 -1.247719 1.525761 -1.243945 13 1 0 2.132140 1.447283 0.345716 14 1 0 1.247719 1.525761 -1.243945 15 1 0 1.247719 -1.525761 -1.243945 16 1 0 2.132140 -1.447283 0.345716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4198584 3.5182640 2.2770673 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2325266444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4900145. SCF Done: E(RHF) = -231.538305342 A.U. after 12 cycles Convg = 0.2597D-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 0.000902164 0.004893252 0.015503561 2 6 0.021914834 0.047490816 -0.036598395 3 6 -0.014039761 -0.005133145 -0.006454002 4 6 -0.013224102 0.000309901 -0.009494488 5 6 0.005920165 -0.059244629 0.023024026 6 6 0.001717823 0.010336298 0.012463075 7 1 0.001382407 -0.008437515 0.008627795 8 1 0.007337176 0.015630057 -0.012129975 9 1 0.002058219 -0.019597425 0.007548097 10 1 -0.002484942 0.006476352 -0.000053088 11 1 0.004313209 0.011120283 -0.002297191 12 1 -0.003862465 -0.002716119 0.005081826 13 1 -0.003271283 -0.011560255 0.001789072 14 1 -0.004850243 -0.003378942 0.003630258 15 1 -0.003472721 0.005813528 -0.001504656 16 1 -0.000340480 0.007997544 -0.009135914 ------------------------------------------------------------------- Cartesian Forces: Max 0.059244629 RMS 0.015058097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026360785 RMS 0.011642980 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 --- 0.05003 0.01475 0.01809 0.01913 0.02200 Eigenvalues --- 0.03358 0.04205 0.00646 0.05516 0.05569 Eigenvalues --- 0.05646 0.05716 0.06137 0.07423 0.07619 Eigenvalues --- 0.07830 0.07875 0.08030 0.08190 0.08251 Eigenvalues --- 0.08282 0.10109 0.12355 0.15663 0.15794 Eigenvalues --- 0.15810 0.17454 0.32812 0.34434 0.34434 Eigenvalues --- 0.34436 0.34436 0.34439 0.34440 0.34440 Eigenvalues --- 0.34477 0.34597 0.38533 0.40373 0.40541 Eigenvalues --- 0.42145 0.598741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05432 0.00411 0.00302 -0.05432 0.00000 R6 R7 R8 R9 R10 1 0.57704 -0.00411 -0.00302 -0.05432 -0.00302 R11 R12 R13 R14 R15 1 -0.00411 0.05432 0.00000 0.00302 0.00411 R16 A1 A2 A3 A4 1 -0.57704 -0.02616 -0.01801 -0.02369 0.00000 A5 A6 A7 A8 A9 1 -0.00951 0.00951 -0.11148 0.02616 0.01801 A10 A11 A12 A13 A14 1 -0.03856 -0.00218 0.02369 -0.11148 -0.00218 A15 A16 A17 A18 A19 1 -0.03856 0.01801 0.02616 0.02369 0.00000 A20 A21 A22 A23 A24 1 0.00951 -0.00951 -0.01801 -0.02616 -0.02369 A25 A26 A27 A28 A29 1 0.11148 0.03856 0.00218 0.11148 0.00218 A30 D1 D2 D3 D4 1 0.03856 0.17021 0.16943 -0.00433 -0.00511 D5 D6 D7 D8 D9 1 0.05947 0.17021 -0.00433 0.05869 0.16943 D10 D11 D12 D13 D14 1 -0.00511 0.00000 -0.01258 -0.00360 0.00360 D15 D16 D17 D18 D19 1 -0.00898 0.00000 0.01258 0.00000 0.00898 D20 D21 D22 D23 D24 1 -0.05947 -0.05869 0.00433 0.00511 -0.17021 D25 D26 D27 D28 D29 1 -0.16943 0.00433 -0.17021 0.00511 -0.16943 D30 D31 D32 D33 D34 1 0.05947 0.05869 0.00000 -0.01258 -0.00360 D35 D36 D37 D38 D39 1 0.00360 -0.00898 0.00000 0.01258 0.00000 D40 D41 D42 1 0.00898 -0.05947 -0.05869 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05432 0.05432 0.00000 0.05003 2 R2 0.00411 0.00411 -0.01981 0.01475 3 R3 0.00302 0.00302 0.00000 0.01809 4 R4 -0.05432 -0.05432 0.00000 0.01913 5 R5 0.00000 0.00000 0.00049 0.02200 6 R6 0.57704 0.57704 0.00000 0.03358 7 R7 -0.00411 -0.00411 0.00000 0.04205 8 R8 -0.00302 -0.00302 0.00000 0.00646 9 R9 -0.05432 -0.05432 0.01029 0.05516 10 R10 -0.00302 -0.00302 0.00000 0.05569 11 R11 -0.00411 -0.00411 0.00000 0.05646 12 R12 0.05432 0.05432 0.00000 0.05716 13 R13 0.00000 0.00000 0.00000 0.06137 14 R14 0.00302 0.00302 0.00000 0.07423 15 R15 0.00411 0.00411 0.00193 0.07619 16 R16 -0.57704 -0.57704 0.00000 0.07830 17 A1 -0.02616 -0.02616 0.00724 0.07875 18 A2 -0.01801 -0.01801 0.00000 0.08030 19 A3 -0.02369 -0.02369 0.00000 0.08190 20 A4 0.00000 0.00000 0.00169 0.08251 21 A5 -0.00951 -0.00951 0.00000 0.08282 22 A6 0.00951 0.00951 0.00000 0.10109 23 A7 -0.11148 -0.11148 0.00000 0.12355 24 A8 0.02616 0.02616 -0.01487 0.15663 25 A9 0.01801 0.01801 0.00000 0.15794 26 A10 -0.03856 -0.03856 0.00000 0.15810 27 A11 -0.00218 -0.00218 0.00000 0.17454 28 A12 0.02369 0.02369 0.00367 0.32812 29 A13 -0.11148 -0.11148 0.00000 0.34434 30 A14 -0.00218 -0.00218 -0.00232 0.34434 31 A15 -0.03856 -0.03856 0.00000 0.34436 32 A16 0.01801 0.01801 0.00000 0.34436 33 A17 0.02616 0.02616 0.00000 0.34439 34 A18 0.02369 0.02369 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00951 0.00951 -0.00758 0.34477 37 A21 -0.00951 -0.00951 0.00000 0.34597 38 A22 -0.01801 -0.01801 0.00000 0.38533 39 A23 -0.02616 -0.02616 -0.00499 0.40373 40 A24 -0.02369 -0.02369 0.00000 0.40541 41 A25 0.11148 0.11148 0.00000 0.42145 42 A26 0.03856 0.03856 0.04585 0.59874 43 A27 0.00218 0.00218 0.000001000.00000 44 A28 0.11148 0.11148 0.000001000.00000 45 A29 0.00218 0.00218 0.000001000.00000 46 A30 0.03856 0.03856 0.000001000.00000 47 D1 0.17021 0.17021 0.000001000.00000 48 D2 0.16943 0.16943 0.000001000.00000 49 D3 -0.00433 -0.00433 0.000001000.00000 50 D4 -0.00511 -0.00511 0.000001000.00000 51 D5 0.05947 0.05947 0.000001000.00000 52 D6 0.17021 0.17021 0.000001000.00000 53 D7 -0.00433 -0.00433 0.000001000.00000 54 D8 0.05869 0.05869 0.000001000.00000 55 D9 0.16943 0.16943 0.000001000.00000 56 D10 -0.00511 -0.00511 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01258 -0.01258 0.000001000.00000 59 D13 -0.00360 -0.00360 0.000001000.00000 60 D14 0.00360 0.00360 0.000001000.00000 61 D15 -0.00898 -0.00898 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01258 0.01258 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00898 0.00898 0.000001000.00000 66 D20 -0.05947 -0.05947 0.000001000.00000 67 D21 -0.05869 -0.05869 0.000001000.00000 68 D22 0.00433 0.00433 0.000001000.00000 69 D23 0.00511 0.00511 0.000001000.00000 70 D24 -0.17021 -0.17021 0.000001000.00000 71 D25 -0.16943 -0.16943 0.000001000.00000 72 D26 0.00433 0.00433 0.000001000.00000 73 D27 -0.17021 -0.17021 0.000001000.00000 74 D28 0.00511 0.00511 0.000001000.00000 75 D29 -0.16943 -0.16943 0.000001000.00000 76 D30 0.05947 0.05947 0.000001000.00000 77 D31 0.05869 0.05869 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01258 -0.01258 0.000001000.00000 80 D34 -0.00360 -0.00360 0.000001000.00000 81 D35 0.00360 0.00360 0.000001000.00000 82 D36 -0.00898 -0.00898 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01258 0.01258 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00898 0.00898 0.000001000.00000 87 D41 -0.05947 -0.05947 0.000001000.00000 88 D42 -0.05869 -0.05869 0.000001000.00000 RFO step: Lambda0=5.003385975D-02 Lambda=-1.87071172D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.04175484 RMS(Int)= 0.00120378 Iteration 2 RMS(Cart)= 0.00141531 RMS(Int)= 0.00040553 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00040553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62162 -0.02485 0.00000 -0.00655 -0.00648 2.61514 R2 2.04246 -0.00619 0.00000 -0.00407 -0.00407 2.03839 R3 2.04474 -0.00563 0.00000 -0.00416 -0.00416 2.04057 R4 2.62162 -0.02485 0.00000 -0.00631 -0.00648 2.61514 R5 2.04289 -0.01064 0.00000 -0.00083 -0.00083 2.04206 R6 4.69196 0.02125 0.00000 -0.08920 -0.08660 4.60536 R7 2.04246 -0.00619 0.00000 -0.00405 -0.00407 2.03839 R8 2.04474 -0.00563 0.00000 -0.00415 -0.00416 2.04057 R9 2.62162 -0.02485 0.00000 -0.00631 -0.00648 2.61514 R10 2.04474 -0.00563 0.00000 -0.00415 -0.00416 2.04057 R11 2.04246 -0.00619 0.00000 -0.00405 -0.00407 2.03839 R12 2.62162 -0.02485 0.00000 -0.00655 -0.00648 2.61514 R13 2.04289 -0.01064 0.00000 -0.00083 -0.00083 2.04206 R14 2.04474 -0.00563 0.00000 -0.00416 -0.00416 2.04057 R15 2.04246 -0.00619 0.00000 -0.00407 -0.00407 2.03839 R16 4.69196 0.02125 0.00000 -0.08660 -0.08660 4.60536 A1 2.11290 -0.00174 0.00000 0.00145 0.00149 2.11439 A2 2.08153 -0.00158 0.00000 -0.00136 -0.00106 2.08047 A3 2.00145 0.00428 0.00000 0.00830 0.00769 2.00913 A4 2.15635 0.01051 0.00000 -0.02265 -0.02327 2.13308 A5 2.05856 -0.00600 0.00000 0.00722 0.00667 2.06523 A6 2.05856 -0.00600 0.00000 0.00718 0.00667 2.06523 A7 1.51152 0.01476 0.00000 0.03913 0.03971 1.55123 A8 2.11290 -0.00174 0.00000 0.00133 0.00149 2.11439 A9 2.08153 -0.00158 0.00000 -0.00145 -0.00106 2.08047 A10 1.76242 0.00195 0.00000 -0.01843 -0.01934 1.74308 A11 1.83669 -0.01979 0.00000 -0.04016 -0.04052 1.79616 A12 2.00145 0.00428 0.00000 0.00819 0.00769 2.00913 A13 1.51152 0.01476 0.00000 0.03913 0.03971 1.55123 A14 1.83669 -0.01979 0.00000 -0.04016 -0.04052 1.79616 A15 1.76242 0.00195 0.00000 -0.01843 -0.01934 1.74308 A16 2.08153 -0.00158 0.00000 -0.00145 -0.00106 2.08047 A17 2.11290 -0.00174 0.00000 0.00133 0.00149 2.11439 A18 2.00145 0.00428 0.00000 0.00819 0.00769 2.00913 A19 2.15635 0.01051 0.00000 -0.02265 -0.02327 2.13308 A20 2.05856 -0.00600 0.00000 0.00718 0.00667 2.06523 A21 2.05856 -0.00600 0.00000 0.00722 0.00667 2.06523 A22 2.08153 -0.00158 0.00000 -0.00136 -0.00106 2.08047 A23 2.11290 -0.00174 0.00000 0.00145 0.00149 2.11439 A24 2.00145 0.00428 0.00000 0.00830 0.00769 2.00913 A25 1.51152 0.01476 0.00000 0.03863 0.03971 1.55123 A26 1.76242 0.00195 0.00000 -0.01861 -0.01934 1.74308 A27 1.83669 -0.01979 0.00000 -0.04017 -0.04052 1.79616 A28 1.51152 0.01476 0.00000 0.03863 0.03971 1.55123 A29 1.83669 -0.01979 0.00000 -0.04017 -0.04052 1.79616 A30 1.76242 0.00195 0.00000 -0.01861 -0.01934 1.74308 D1 -2.84272 -0.01529 0.00000 -0.07471 -0.07375 -2.91647 D2 0.45149 -0.00310 0.00000 -0.01111 -0.01102 0.44047 D3 -0.16103 -0.01179 0.00000 -0.05179 -0.05114 -0.21217 D4 3.13318 0.00040 0.00000 0.01182 0.01159 -3.13842 D5 -1.68158 0.02636 0.00000 0.07602 0.07533 -1.60626 D6 2.84272 0.01529 0.00000 0.07395 0.07375 2.91647 D7 0.16103 0.01179 0.00000 0.05181 0.05114 0.21217 D8 1.30739 0.01417 0.00000 0.01242 0.01259 1.31998 D9 -0.45149 0.00310 0.00000 0.01035 0.01102 -0.44047 D10 -3.13318 -0.00040 0.00000 -0.01179 -0.01159 3.13842 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08443 0.00079 0.00000 0.00599 0.00553 2.08996 D13 -2.11177 -0.00114 0.00000 -0.00795 -0.00785 -2.11962 D14 2.11177 0.00114 0.00000 0.00795 0.00785 2.11962 D15 -2.08698 0.00193 0.00000 0.01393 0.01338 -2.07360 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08443 -0.00079 0.00000 -0.00599 -0.00553 -2.08996 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.08698 -0.00193 0.00000 -0.01393 -0.01338 2.07360 D20 1.68158 -0.02636 0.00000 -0.07602 -0.07533 1.60626 D21 -1.30739 -0.01417 0.00000 -0.01242 -0.01259 -1.31998 D22 -0.16103 -0.01179 0.00000 -0.05181 -0.05114 -0.21217 D23 3.13318 0.00040 0.00000 0.01179 0.01159 -3.13842 D24 -2.84272 -0.01529 0.00000 -0.07395 -0.07375 -2.91647 D25 0.45149 -0.00310 0.00000 -0.01035 -0.01102 0.44047 D26 0.16103 0.01179 0.00000 0.05179 0.05114 0.21217 D27 2.84272 0.01529 0.00000 0.07471 0.07375 2.91647 D28 -3.13318 -0.00040 0.00000 -0.01182 -0.01159 3.13842 D29 -0.45149 0.00310 0.00000 0.01111 0.01102 -0.44047 D30 1.68158 -0.02636 0.00000 -0.07629 -0.07533 1.60626 D31 -1.30739 -0.01417 0.00000 -0.01269 -0.01259 -1.31998 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08443 -0.00079 0.00000 -0.00593 -0.00553 -2.08996 D34 2.11177 0.00114 0.00000 0.00796 0.00785 2.11962 D35 -2.11177 -0.00114 0.00000 -0.00796 -0.00785 -2.11962 D36 2.08698 -0.00193 0.00000 -0.01389 -0.01338 2.07360 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08443 0.00079 0.00000 0.00593 0.00553 2.08996 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.08698 0.00193 0.00000 0.01389 0.01338 -2.07360 D41 -1.68158 0.02636 0.00000 0.07629 0.07533 -1.60626 D42 1.30739 0.01417 0.00000 0.01269 0.01259 1.31998 Item Value Threshold Converged? Maximum Force 0.026361 0.000450 NO RMS Force 0.011643 0.000300 NO Maximum Displacement 0.125791 0.001800 NO RMS Displacement 0.041890 0.001200 NO Predicted change in Energy=-1.662598D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046778 -0.451577 0.133455 2 6 0 0.026023 0.189977 1.357471 3 6 0 1.228658 0.404272 2.007744 4 6 0 0.912523 -1.705361 3.186185 5 6 0 -0.283090 -1.872789 2.509732 6 6 0 -0.362914 -2.561210 1.311896 7 1 0 -0.950944 -0.430842 -0.454405 8 1 0 -0.890109 0.350346 1.907662 9 1 0 -1.135382 -1.286410 2.821954 10 1 0 0.481687 -3.149198 0.984882 11 1 0 -1.315056 -2.860629 0.902874 12 1 0 0.860426 -0.621800 -0.426923 13 1 0 1.296366 1.077158 2.848079 14 1 0 2.152767 0.245392 1.472206 15 1 0 1.774027 -2.282006 2.884011 16 1 0 0.932255 -1.352628 4.205358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383874 0.000000 3 C 2.423257 1.383874 0.000000 4 C 3.436771 2.778917 2.437051 0.000000 5 C 2.778917 2.382910 2.778917 1.383874 0.000000 6 C 2.437051 2.778917 3.436771 2.423257 1.383874 7 H 1.078668 2.150064 3.392677 4.283783 3.363235 8 H 2.121815 1.080613 2.121815 3.018283 2.381867 9 H 3.018283 2.381867 3.018283 2.121815 1.080613 10 H 2.877736 3.390656 3.772448 2.667587 2.130557 11 H 2.829146 3.363235 4.283783 3.392677 2.150064 12 H 1.079824 2.130557 2.667587 3.772448 3.390656 13 H 3.392677 2.150064 1.078668 2.829146 3.363235 14 H 2.667587 2.130557 1.079824 2.877736 3.390656 15 H 3.772448 3.390656 2.877736 1.079824 2.130557 16 H 4.283783 3.363235 2.829146 1.078668 2.150064 6 7 8 9 10 6 C 0.000000 7 H 2.829146 0.000000 8 H 3.018283 2.488637 0.000000 9 H 2.121815 3.391244 1.890783 0.000000 10 H 1.079824 3.393146 3.870421 3.075667 0.000000 11 H 1.078668 2.806893 3.391244 2.488637 1.821616 12 H 2.877736 1.821616 3.075667 3.870421 2.919653 13 H 4.283783 4.269763 2.488637 3.391244 4.690128 14 H 3.772448 3.715124 3.075667 3.870421 3.814870 15 H 2.667587 4.690128 3.870421 3.075667 2.455373 16 H 3.392677 5.109747 3.391244 2.488637 3.715124 11 12 13 14 15 11 H 0.000000 12 H 3.393146 0.000000 13 H 5.109747 3.715124 0.000000 14 H 4.690128 2.455373 1.821616 0.000000 15 H 3.715124 3.814870 3.393146 2.919653 0.000000 16 H 4.269763 4.690128 2.806893 3.393146 1.821616 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 -1.211629 1.218525 -0.203326 2 6 0 0.000000 1.191455 0.464755 3 6 0 1.211629 1.218525 -0.203326 4 6 0 1.211629 -1.218525 -0.203326 5 6 0 0.000000 -1.191455 0.464755 6 6 0 -1.211629 -1.218525 -0.203326 7 1 0 -2.134881 1.403446 0.322919 8 1 0 0.000000 0.945391 1.516980 9 1 0 0.000000 -0.945391 1.516980 10 1 0 -1.227687 -1.459827 -1.255720 11 1 0 -2.134881 -1.403446 0.322919 12 1 0 -1.227687 1.459827 -1.255720 13 1 0 2.134881 1.403446 0.322919 14 1 0 1.227687 1.459827 -1.255720 15 1 0 1.227687 -1.459827 -1.255720 16 1 0 2.134881 -1.403446 0.322919 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4529260 3.5527253 2.3120085 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0215274836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4900145. SCF Done: E(RHF) = -231.554853038 A.U. after 10 cycles Convg = 0.7484D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002980889 0.001671027 0.013139429 2 6 0.021626448 0.034521828 -0.030480172 3 6 -0.012648593 -0.004816238 -0.001067522 4 6 -0.011275174 0.004348843 -0.006187136 5 6 0.009321680 -0.047590213 0.015387615 6 6 -0.001607471 0.010836108 0.008019815 7 1 0.000953866 -0.006387036 0.006789290 8 1 0.006144709 0.012486294 -0.009882987 9 1 0.001893818 -0.015880702 0.005962817 10 1 -0.002141598 0.004721820 -0.000178773 11 1 0.003207937 0.008654805 -0.001613083 12 1 -0.003152402 -0.002023464 0.003589143 13 1 -0.002727825 -0.008857540 0.001378945 14 1 -0.003575777 -0.002307559 0.002966981 15 1 -0.002564974 0.004437725 -0.000800934 16 1 -0.000473754 0.006184300 -0.007023427 ------------------------------------------------------------------- Cartesian Forces: Max 0.047590213 RMS 0.012037977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021628649 RMS 0.009153274 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 --- 0.04329 0.01179 0.01785 0.01942 0.02307 Eigenvalues --- 0.03490 0.00633 0.04352 0.05688 0.05694 Eigenvalues --- 0.05770 0.05848 0.06424 0.07488 0.07636 Eigenvalues --- 0.07757 0.07869 0.07970 0.08076 0.08253 Eigenvalues --- 0.08584 0.09892 0.12679 0.15587 0.15623 Eigenvalues --- 0.15761 0.17519 0.32798 0.34436 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34486 0.34597 0.38526 0.40456 0.40520 Eigenvalues --- 0.42636 0.598271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00011 0.00000 0.00000 0.00011 0.00000 R6 R7 R8 R9 R10 1 0.48222 0.00000 0.00000 0.00011 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00011 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.48222 -0.01032 -0.03228 -0.02770 0.00000 A5 A6 A7 A8 A9 1 0.00796 -0.00796 -0.09221 0.01032 0.03228 A10 A11 A12 A13 A14 1 -0.10293 0.02950 0.02770 -0.09221 0.02950 A15 A16 A17 A18 A19 1 -0.10293 0.03228 0.01032 0.02770 0.00000 A20 A21 A22 A23 A24 1 -0.00796 0.00796 -0.03228 -0.01032 -0.02770 A25 A26 A27 A28 A29 1 0.09221 0.10293 -0.02950 0.09221 -0.02950 A30 D1 D2 D3 D4 1 0.10293 0.22693 0.22787 0.03604 0.03698 D5 D6 D7 D8 D9 1 0.05086 0.22693 0.03604 0.05179 0.22787 D10 D11 D12 D13 D14 1 0.03698 0.00000 0.01318 0.01579 -0.01579 D15 D16 D17 D18 D19 1 -0.00261 0.00000 -0.01318 0.00000 0.00261 D20 D21 D22 D23 D24 1 -0.05086 -0.05179 -0.03604 -0.03698 -0.22693 D25 D26 D27 D28 D29 1 -0.22787 -0.03604 -0.22693 -0.03698 -0.22787 D30 D31 D32 D33 D34 1 0.05086 0.05179 0.00000 0.01318 0.01579 D35 D36 D37 D38 D39 1 -0.01579 -0.00261 0.00000 -0.01318 0.00000 D40 D41 D42 1 0.00261 -0.05086 -0.05179 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9500 Tangent TS vect // Eig F Eigenval 1 R1 0.05430 -0.00011 0.00000 0.04329 2 R2 0.00411 0.00000 -0.03257 0.01179 3 R3 0.00302 0.00000 0.00000 0.01785 4 R4 -0.05430 0.00011 0.00000 0.01942 5 R5 0.00000 0.00000 0.00880 0.02307 6 R6 0.57666 0.48222 0.00000 0.03490 7 R7 -0.00411 0.00000 0.00000 0.00633 8 R8 -0.00302 0.00000 0.00000 0.04352 9 R9 -0.05430 0.00011 0.01663 0.05688 10 R10 -0.00302 0.00000 0.00000 0.05694 11 R11 -0.00411 0.00000 0.00000 0.05770 12 R12 0.05430 -0.00011 0.00000 0.05848 13 R13 0.00000 0.00000 0.00000 0.06424 14 R14 0.00302 0.00000 0.00000 0.07488 15 R15 0.00411 0.00000 0.00492 0.07636 16 R16 -0.57666 -0.48222 0.00000 0.07757 17 A1 -0.02637 -0.01032 0.00958 0.07869 18 A2 -0.01608 -0.03228 0.00000 0.07970 19 A3 -0.02224 -0.02770 0.00000 0.08076 20 A4 0.00000 0.00000 0.00000 0.08253 21 A5 -0.00965 0.00796 0.00758 0.08584 22 A6 0.00965 -0.00796 0.00000 0.09892 23 A7 -0.11068 -0.09221 0.00000 0.12679 24 A8 0.02637 0.01032 0.00000 0.15587 25 A9 0.01608 0.03228 0.00000 0.15623 26 A10 -0.03800 -0.10293 -0.02360 0.15761 27 A11 -0.00321 0.02950 0.00000 0.17519 28 A12 0.02224 0.02770 0.00660 0.32798 29 A13 -0.11068 -0.09221 -0.00264 0.34436 30 A14 -0.00321 0.02950 0.00000 0.34436 31 A15 -0.03800 -0.10293 0.00000 0.34436 32 A16 0.01608 0.03228 0.00000 0.34436 33 A17 0.02637 0.01032 0.00000 0.34440 34 A18 0.02224 0.02770 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00965 -0.00796 -0.01162 0.34486 37 A21 -0.00965 0.00796 0.00000 0.34597 38 A22 -0.01608 -0.03228 0.00000 0.38526 39 A23 -0.02637 -0.01032 0.00000 0.40456 40 A24 -0.02224 -0.02770 -0.00529 0.40520 41 A25 0.11068 0.09221 0.00000 0.42636 42 A26 0.03800 0.10293 0.07081 0.59827 43 A27 0.00321 -0.02950 0.000001000.00000 44 A28 0.11068 0.09221 0.000001000.00000 45 A29 0.00321 -0.02950 0.000001000.00000 46 A30 0.03800 0.10293 0.000001000.00000 47 D1 0.17075 0.22693 0.000001000.00000 48 D2 0.16961 0.22787 0.000001000.00000 49 D3 -0.00397 0.03604 0.000001000.00000 50 D4 -0.00510 0.03698 0.000001000.00000 51 D5 0.06104 0.05086 0.000001000.00000 52 D6 0.17075 0.22693 0.000001000.00000 53 D7 -0.00397 0.03604 0.000001000.00000 54 D8 0.05990 0.05179 0.000001000.00000 55 D9 0.16961 0.22787 0.000001000.00000 56 D10 -0.00510 0.03698 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01175 0.01318 0.000001000.00000 59 D13 -0.00243 0.01579 0.000001000.00000 60 D14 0.00243 -0.01579 0.000001000.00000 61 D15 -0.00932 -0.00261 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01175 -0.01318 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00932 0.00261 0.000001000.00000 66 D20 -0.06104 -0.05086 0.000001000.00000 67 D21 -0.05990 -0.05179 0.000001000.00000 68 D22 0.00397 -0.03604 0.000001000.00000 69 D23 0.00510 -0.03698 0.000001000.00000 70 D24 -0.17075 -0.22693 0.000001000.00000 71 D25 -0.16961 -0.22787 0.000001000.00000 72 D26 0.00397 -0.03604 0.000001000.00000 73 D27 -0.17075 -0.22693 0.000001000.00000 74 D28 0.00510 -0.03698 0.000001000.00000 75 D29 -0.16961 -0.22787 0.000001000.00000 76 D30 0.06104 0.05086 0.000001000.00000 77 D31 0.05990 0.05179 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01175 0.01318 0.000001000.00000 80 D34 -0.00243 0.01579 0.000001000.00000 81 D35 0.00243 -0.01579 0.000001000.00000 82 D36 -0.00932 -0.00261 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01175 -0.01318 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00932 0.00261 0.000001000.00000 87 D41 -0.06104 -0.05086 0.000001000.00000 88 D42 -0.05990 -0.05179 0.000001000.00000 RFO step: Lambda0=4.329319139D-02 Lambda=-3.81514597D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.04447594 RMS(Int)= 0.00118547 Iteration 2 RMS(Cart)= 0.00155001 RMS(Int)= 0.00034647 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00034647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61514 -0.01768 0.00000 -0.00529 -0.00529 2.60986 R2 2.03839 -0.00462 0.00000 -0.00475 -0.00475 2.03363 R3 2.04057 -0.00419 0.00000 -0.00463 -0.00463 2.03594 R4 2.61514 -0.01768 0.00000 -0.00529 -0.00529 2.60986 R5 2.04206 -0.00839 0.00000 -0.00189 -0.00189 2.04017 R6 4.60536 0.01403 0.00000 -0.09254 -0.09253 4.51283 R7 2.03839 -0.00462 0.00000 -0.00475 -0.00475 2.03363 R8 2.04057 -0.00419 0.00000 -0.00463 -0.00463 2.03594 R9 2.61514 -0.01768 0.00000 -0.00529 -0.00529 2.60986 R10 2.04057 -0.00419 0.00000 -0.00463 -0.00463 2.03594 R11 2.03839 -0.00462 0.00000 -0.00475 -0.00475 2.03363 R12 2.61514 -0.01768 0.00000 -0.00529 -0.00529 2.60986 R13 2.04206 -0.00839 0.00000 -0.00189 -0.00189 2.04017 R14 2.04057 -0.00419 0.00000 -0.00463 -0.00463 2.03594 R15 2.03839 -0.00462 0.00000 -0.00475 -0.00475 2.03363 R16 4.60536 0.01403 0.00000 -0.09253 -0.09253 4.51283 A1 2.11439 -0.00137 0.00000 0.00115 0.00111 2.11551 A2 2.08047 -0.00090 0.00000 -0.00114 -0.00064 2.07983 A3 2.00913 0.00299 0.00000 0.00724 0.00658 2.01572 A4 2.13308 0.00915 0.00000 -0.01623 -0.01662 2.11646 A5 2.06523 -0.00542 0.00000 0.00315 0.00270 2.06793 A6 2.06523 -0.00542 0.00000 0.00315 0.00270 2.06793 A7 1.55123 0.01214 0.00000 0.04216 0.04288 1.59411 A8 2.11439 -0.00137 0.00000 0.00115 0.00111 2.11551 A9 2.08047 -0.00090 0.00000 -0.00114 -0.00064 2.07983 A10 1.74308 0.00171 0.00000 -0.01383 -0.01439 1.72869 A11 1.79616 -0.01626 0.00000 -0.04719 -0.04745 1.74871 A12 2.00913 0.00299 0.00000 0.00724 0.00658 2.01572 A13 1.55123 0.01214 0.00000 0.04216 0.04288 1.59411 A14 1.79616 -0.01626 0.00000 -0.04719 -0.04745 1.74871 A15 1.74308 0.00171 0.00000 -0.01383 -0.01439 1.72869 A16 2.08047 -0.00090 0.00000 -0.00114 -0.00064 2.07983 A17 2.11439 -0.00137 0.00000 0.00115 0.00111 2.11551 A18 2.00913 0.00299 0.00000 0.00724 0.00658 2.01572 A19 2.13308 0.00915 0.00000 -0.01623 -0.01662 2.11646 A20 2.06523 -0.00542 0.00000 0.00315 0.00270 2.06793 A21 2.06523 -0.00542 0.00000 0.00315 0.00270 2.06793 A22 2.08047 -0.00090 0.00000 -0.00114 -0.00064 2.07983 A23 2.11439 -0.00137 0.00000 0.00115 0.00111 2.11551 A24 2.00913 0.00299 0.00000 0.00724 0.00658 2.01572 A25 1.55123 0.01214 0.00000 0.04216 0.04288 1.59411 A26 1.74308 0.00171 0.00000 -0.01384 -0.01439 1.72869 A27 1.79616 -0.01626 0.00000 -0.04719 -0.04745 1.74871 A28 1.55123 0.01214 0.00000 0.04216 0.04288 1.59411 A29 1.79616 -0.01626 0.00000 -0.04719 -0.04745 1.74871 A30 1.74308 0.00171 0.00000 -0.01384 -0.01439 1.72869 D1 -2.91647 -0.01233 0.00000 -0.06749 -0.06723 -2.98370 D2 0.44047 -0.00241 0.00000 -0.01424 -0.01417 0.42629 D3 -0.21217 -0.00973 0.00000 -0.04676 -0.04673 -0.25890 D4 -3.13842 0.00019 0.00000 0.00649 0.00632 -3.13209 D5 -1.60626 0.02163 0.00000 0.07716 0.07691 -1.52935 D6 2.91647 0.01233 0.00000 0.06748 0.06723 2.98370 D7 0.21217 0.00973 0.00000 0.04676 0.04673 0.25890 D8 1.31998 0.01171 0.00000 0.02391 0.02386 1.34384 D9 -0.44047 0.00241 0.00000 0.01423 0.01417 -0.42629 D10 3.13842 -0.00019 0.00000 -0.00649 -0.00632 3.13209 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08996 0.00038 0.00000 0.00437 0.00382 2.09379 D13 -2.11962 -0.00108 0.00000 -0.00811 -0.00807 -2.12769 D14 2.11962 0.00108 0.00000 0.00811 0.00807 2.12769 D15 -2.07360 0.00145 0.00000 0.01248 0.01189 -2.06171 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08996 -0.00038 0.00000 -0.00437 -0.00382 -2.09379 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.07360 -0.00145 0.00000 -0.01248 -0.01189 2.06171 D20 1.60626 -0.02163 0.00000 -0.07716 -0.07691 1.52935 D21 -1.31998 -0.01171 0.00000 -0.02391 -0.02386 -1.34384 D22 -0.21217 -0.00973 0.00000 -0.04676 -0.04673 -0.25890 D23 -3.13842 0.00019 0.00000 0.00649 0.00632 -3.13209 D24 -2.91647 -0.01233 0.00000 -0.06748 -0.06723 -2.98370 D25 0.44047 -0.00241 0.00000 -0.01423 -0.01417 0.42629 D26 0.21217 0.00973 0.00000 0.04676 0.04673 0.25890 D27 2.91647 0.01233 0.00000 0.06749 0.06723 2.98370 D28 3.13842 -0.00019 0.00000 -0.00649 -0.00632 3.13209 D29 -0.44047 0.00241 0.00000 0.01424 0.01417 -0.42629 D30 1.60626 -0.02163 0.00000 -0.07716 -0.07691 1.52935 D31 -1.31998 -0.01171 0.00000 -0.02391 -0.02386 -1.34384 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08996 -0.00038 0.00000 -0.00437 -0.00382 -2.09379 D34 2.11962 0.00108 0.00000 0.00811 0.00807 2.12769 D35 -2.11962 -0.00108 0.00000 -0.00811 -0.00807 -2.12769 D36 2.07360 -0.00145 0.00000 -0.01248 -0.01189 2.06171 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08996 0.00038 0.00000 0.00437 0.00382 2.09379 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07360 0.00145 0.00000 0.01248 0.01189 -2.06171 D41 -1.60626 0.02163 0.00000 0.07716 0.07691 -1.52935 D42 1.31998 0.01171 0.00000 0.02391 0.02386 1.34384 Item Value Threshold Converged? Maximum Force 0.021629 0.000450 NO RMS Force 0.009153 0.000300 NO Maximum Displacement 0.142903 0.001800 NO RMS Displacement 0.044635 0.001200 NO Predicted change in Energy=-1.431377D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047882 -0.469021 0.152562 2 6 0 0.021271 0.223998 1.345170 3 6 0 1.219094 0.381152 2.014418 4 6 0 0.909311 -1.686095 3.169182 5 6 0 -0.296866 -1.898986 2.531069 6 6 0 -0.357666 -2.536267 1.307326 7 1 0 -0.945920 -0.470213 -0.440424 8 1 0 -0.896153 0.425967 1.877244 9 1 0 -1.162022 -1.348229 2.868311 10 1 0 0.502512 -3.081650 0.956064 11 1 0 -1.299605 -2.830419 0.877987 12 1 0 0.861765 -0.684288 -0.383102 13 1 0 1.301862 1.038103 2.862752 14 1 0 2.140917 0.174054 1.496647 15 1 0 1.781664 -2.223308 2.835813 16 1 0 0.948177 -1.322102 4.181163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381076 0.000000 3 C 2.407183 1.381076 0.000000 4 C 3.390794 2.786412 2.388086 0.000000 5 C 2.786412 2.452474 2.786412 1.381076 0.000000 6 C 2.388086 2.786412 3.390794 2.407183 1.381076 7 H 1.076153 2.146098 3.382065 4.236686 3.360422 8 H 2.120164 1.079611 2.120164 3.064247 2.488381 9 H 3.064247 2.488381 3.064247 2.120164 1.079611 10 H 2.788258 3.363080 3.691152 2.647820 2.125639 11 H 2.769341 3.360422 4.236686 3.382065 2.146098 12 H 1.077373 2.125639 2.647820 3.691152 3.363080 13 H 3.382065 2.146098 1.076153 2.769341 3.360422 14 H 2.647820 2.125639 1.077373 2.788258 3.363080 15 H 3.691152 3.363080 2.788258 1.077373 2.125639 16 H 4.236686 3.360422 2.769341 1.076153 2.146098 6 7 8 9 10 6 C 0.000000 7 H 2.769341 0.000000 8 H 3.064247 2.485398 0.000000 9 H 2.120164 3.430064 2.049554 0.000000 10 H 1.077373 3.296625 3.886929 3.071174 0.000000 11 H 1.076153 2.726512 3.430064 2.485398 1.821219 12 H 2.788258 1.821219 3.071174 3.886929 2.769436 13 H 4.236686 4.270657 2.485398 3.430064 4.609424 14 H 3.691152 3.700795 3.071174 3.886929 3.684591 15 H 2.647820 4.609424 3.886929 3.071174 2.430316 16 H 3.382065 5.066792 3.430064 2.485398 3.700795 11 12 13 14 15 11 H 0.000000 12 H 3.296625 0.000000 13 H 5.066792 3.700795 0.000000 14 H 4.609424 2.430316 1.821219 0.000000 15 H 3.700795 3.684591 3.296625 2.769436 0.000000 16 H 4.270657 4.609424 2.726512 3.296625 1.821219 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 -1.203592 1.194043 -0.204271 2 6 0 0.000000 1.226237 0.472266 3 6 0 1.203592 1.194043 -0.204271 4 6 0 1.203592 -1.194043 -0.204271 5 6 0 0.000000 -1.226237 0.472266 6 6 0 -1.203592 -1.194043 -0.204271 7 1 0 -2.135329 1.363256 0.306942 8 1 0 0.000000 1.024777 1.532914 9 1 0 0.000000 -1.024777 1.532914 10 1 0 -1.215158 -1.384718 -1.264574 11 1 0 -2.135329 -1.363256 0.306942 12 1 0 -1.215158 1.384718 -1.264574 13 1 0 2.135329 1.363256 0.306942 14 1 0 1.215158 1.384718 -1.264574 15 1 0 1.215158 -1.384718 -1.264574 16 1 0 2.135329 -1.363256 0.306942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4811104 3.5900177 2.3426449 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7935324833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4900145. SCF Done: E(RHF) = -231.569206772 A.U. after 10 cycles Convg = 0.7623D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005428749 -0.001370977 0.011412211 2 6 0.020039588 0.023413330 -0.024327898 3 6 -0.011202970 -0.005245620 0.002926837 4 6 -0.009280665 0.007582283 -0.004238831 5 6 0.011054853 -0.036543499 0.009163987 6 6 -0.003506444 0.011456927 0.004246544 7 1 0.000201062 -0.004441242 0.004742456 8 1 0.004740537 0.009979472 -0.007782781 9 1 0.001363376 -0.012556956 0.004806068 10 1 -0.001527379 0.002698970 -0.000305870 11 1 0.001786690 0.006139951 -0.001168199 12 1 -0.002120496 -0.001259015 0.001905060 13 1 -0.002120433 -0.005999022 0.001330956 14 1 -0.002028641 -0.001197378 0.002040044 15 1 -0.001435524 0.002760607 -0.000170887 16 1 -0.000534805 0.004582171 -0.004579698 ------------------------------------------------------------------- Cartesian Forces: Max 0.036543499 RMS 0.009467846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017023919 RMS 0.006883845 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 --- 0.04289 0.01448 0.01745 0.01964 0.02532 Eigenvalues --- 0.03628 0.00621 0.04536 0.05740 0.05760 Eigenvalues --- 0.05831 0.06025 0.06634 0.07571 0.07581 Eigenvalues --- 0.07724 0.07746 0.07828 0.07941 0.08414 Eigenvalues --- 0.08886 0.09594 0.13137 0.15369 0.15409 Eigenvalues --- 0.15707 0.17675 0.32756 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34495 0.34597 0.38525 0.40400 0.40584 Eigenvalues --- 0.42634 0.590851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00012 0.00000 0.00000 -0.00012 0.00000 R6 R7 R8 R9 R10 1 0.47309 0.00000 0.00000 -0.00012 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00012 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.47309 -0.00030 -0.03522 -0.03010 0.00000 A5 A6 A7 A8 A9 1 0.01017 -0.01017 -0.09066 0.00030 0.03522 A10 A11 A12 A13 A14 1 -0.10319 0.03233 0.03010 -0.09066 0.03233 A15 A16 A17 A18 A19 1 -0.10319 0.03522 0.00030 0.03010 0.00000 A20 A21 A22 A23 A24 1 -0.01017 0.01017 -0.03522 -0.00030 -0.03010 A25 A26 A27 A28 A29 1 0.09066 0.10319 -0.03233 0.09066 -0.03233 A30 D1 D2 D3 D4 1 0.10319 0.22898 0.23050 0.04121 0.04272 D5 D6 D7 D8 D9 1 0.05097 0.22898 0.04121 0.05249 0.23050 D10 D11 D12 D13 D14 1 0.04272 0.00000 0.02026 0.03108 -0.03108 D15 D16 D17 D18 D19 1 -0.01082 0.00000 -0.02026 0.00000 0.01082 D20 D21 D22 D23 D24 1 -0.05097 -0.05249 -0.04121 -0.04272 -0.22898 D25 D26 D27 D28 D29 1 -0.23050 -0.04121 -0.22898 -0.04272 -0.23050 D30 D31 D32 D33 D34 1 0.05097 0.05249 0.00000 0.02026 0.03108 D35 D36 D37 D38 D39 1 -0.03108 -0.01082 0.00000 -0.02026 0.00000 D40 D41 D42 1 0.01082 -0.05097 -0.05249 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9410 Tangent TS vect // Eig F Eigenval 1 R1 0.05430 0.00012 0.00000 0.04289 2 R2 0.00411 0.00000 -0.02713 0.01448 3 R3 0.00302 0.00000 0.00000 0.01745 4 R4 -0.05430 -0.00012 0.00000 0.01964 5 R5 0.00000 0.00000 0.01453 0.02532 6 R6 0.57672 0.47309 0.00000 0.03628 7 R7 -0.00411 0.00000 0.00000 0.00621 8 R8 -0.00302 0.00000 0.00000 0.04536 9 R9 -0.05430 -0.00012 0.00000 0.05740 10 R10 -0.00302 0.00000 0.00000 0.05760 11 R11 -0.00411 0.00000 -0.01402 0.05831 12 R12 0.05430 0.00012 0.00000 0.06025 13 R13 0.00000 0.00000 0.00000 0.06634 14 R14 0.00302 0.00000 -0.00780 0.07571 15 R15 0.00411 0.00000 0.00000 0.07581 16 R16 -0.57672 -0.47309 0.00000 0.07724 17 A1 -0.02719 -0.00030 0.00000 0.07746 18 A2 -0.01390 -0.03522 -0.00349 0.07828 19 A3 -0.02071 -0.03010 0.00000 0.07941 20 A4 0.00000 0.00000 0.00000 0.08414 21 A5 -0.00970 0.01017 0.00716 0.08886 22 A6 0.00970 -0.01017 0.00000 0.09594 23 A7 -0.11003 -0.09066 0.00000 0.13137 24 A8 0.02719 0.00030 0.00000 0.15369 25 A9 0.01390 0.03522 0.00000 0.15409 26 A10 -0.03783 -0.10319 -0.01662 0.15707 27 A11 -0.00374 0.03233 0.00000 0.17675 28 A12 0.02071 0.03010 0.00613 0.32756 29 A13 -0.11003 -0.09066 0.00000 0.34436 30 A14 -0.00374 0.03233 0.00000 0.34436 31 A15 -0.03783 -0.10319 0.00000 0.34436 32 A16 0.01390 0.03522 -0.00113 0.34437 33 A17 0.02719 0.00030 0.00000 0.34440 34 A18 0.02071 0.03010 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00970 -0.01017 -0.00728 0.34495 37 A21 -0.00970 0.01017 0.00000 0.34597 38 A22 -0.01390 -0.03522 0.00000 0.38525 39 A23 -0.02719 -0.00030 0.00000 0.40400 40 A24 -0.02071 -0.03010 -0.00134 0.40584 41 A25 0.11003 0.09066 0.00000 0.42634 42 A26 0.03783 0.10319 0.05032 0.59085 43 A27 0.00374 -0.03233 0.000001000.00000 44 A28 0.11003 0.09066 0.000001000.00000 45 A29 0.00374 -0.03233 0.000001000.00000 46 A30 0.03783 0.10319 0.000001000.00000 47 D1 0.17100 0.22898 0.000001000.00000 48 D2 0.16955 0.23050 0.000001000.00000 49 D3 -0.00386 0.04121 0.000001000.00000 50 D4 -0.00531 0.04272 0.000001000.00000 51 D5 0.06187 0.05097 0.000001000.00000 52 D6 0.17100 0.22898 0.000001000.00000 53 D7 -0.00386 0.04121 0.000001000.00000 54 D8 0.06042 0.05249 0.000001000.00000 55 D9 0.16955 0.23050 0.000001000.00000 56 D10 -0.00531 0.04272 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01056 0.02026 0.000001000.00000 59 D13 -0.00072 0.03108 0.000001000.00000 60 D14 0.00072 -0.03108 0.000001000.00000 61 D15 -0.00984 -0.01082 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01056 -0.02026 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00984 0.01082 0.000001000.00000 66 D20 -0.06187 -0.05097 0.000001000.00000 67 D21 -0.06042 -0.05249 0.000001000.00000 68 D22 0.00386 -0.04121 0.000001000.00000 69 D23 0.00531 -0.04272 0.000001000.00000 70 D24 -0.17100 -0.22898 0.000001000.00000 71 D25 -0.16955 -0.23050 0.000001000.00000 72 D26 0.00386 -0.04121 0.000001000.00000 73 D27 -0.17100 -0.22898 0.000001000.00000 74 D28 0.00531 -0.04272 0.000001000.00000 75 D29 -0.16955 -0.23050 0.000001000.00000 76 D30 0.06187 0.05097 0.000001000.00000 77 D31 0.06042 0.05249 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01056 0.02026 0.000001000.00000 80 D34 -0.00072 0.03108 0.000001000.00000 81 D35 0.00072 -0.03108 0.000001000.00000 82 D36 -0.00984 -0.01082 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01056 -0.02026 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00984 0.01082 0.000001000.00000 87 D41 -0.06187 -0.05097 0.000001000.00000 88 D42 -0.06042 -0.05249 0.000001000.00000 RFO step: Lambda0=4.289075661D-02 Lambda=-2.96797948D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.04459231 RMS(Int)= 0.00104695 Iteration 2 RMS(Cart)= 0.00153669 RMS(Int)= 0.00024800 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00024800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60986 -0.01149 0.00000 -0.00215 -0.00215 2.60771 R2 2.03363 -0.00278 0.00000 -0.00276 -0.00276 2.03088 R3 2.03594 -0.00249 0.00000 -0.00261 -0.00261 2.03333 R4 2.60986 -0.01149 0.00000 -0.00215 -0.00215 2.60771 R5 2.04017 -0.00600 0.00000 -0.00124 -0.00124 2.03893 R6 4.51283 0.00802 0.00000 -0.10514 -0.10513 4.40770 R7 2.03363 -0.00278 0.00000 -0.00276 -0.00276 2.03088 R8 2.03594 -0.00249 0.00000 -0.00261 -0.00261 2.03333 R9 2.60986 -0.01149 0.00000 -0.00215 -0.00215 2.60771 R10 2.03594 -0.00249 0.00000 -0.00261 -0.00261 2.03333 R11 2.03363 -0.00278 0.00000 -0.00276 -0.00276 2.03088 R12 2.60986 -0.01149 0.00000 -0.00215 -0.00215 2.60771 R13 2.04017 -0.00600 0.00000 -0.00124 -0.00124 2.03893 R14 2.03594 -0.00249 0.00000 -0.00261 -0.00261 2.03333 R15 2.03363 -0.00278 0.00000 -0.00276 -0.00276 2.03088 R16 4.51283 0.00802 0.00000 -0.10513 -0.10513 4.40770 A1 2.11551 -0.00113 0.00000 -0.00015 -0.00026 2.11525 A2 2.07983 -0.00032 0.00000 -0.00016 0.00041 2.08024 A3 2.01572 0.00185 0.00000 0.00419 0.00369 2.01941 A4 2.11646 0.00833 0.00000 -0.00561 -0.00587 2.11058 A5 2.06793 -0.00496 0.00000 -0.00218 -0.00246 2.06547 A6 2.06793 -0.00496 0.00000 -0.00218 -0.00246 2.06547 A7 1.59411 0.00934 0.00000 0.04278 0.04288 1.63699 A8 2.11551 -0.00113 0.00000 -0.00015 -0.00026 2.11525 A9 2.07983 -0.00032 0.00000 -0.00017 0.00041 2.08024 A10 1.72869 0.00168 0.00000 -0.00763 -0.00784 1.72085 A11 1.74871 -0.01258 0.00000 -0.04670 -0.04680 1.70191 A12 2.01572 0.00185 0.00000 0.00419 0.00369 2.01941 A13 1.59411 0.00934 0.00000 0.04278 0.04288 1.63699 A14 1.74871 -0.01258 0.00000 -0.04670 -0.04680 1.70191 A15 1.72869 0.00168 0.00000 -0.00763 -0.00784 1.72085 A16 2.07983 -0.00032 0.00000 -0.00017 0.00041 2.08024 A17 2.11551 -0.00113 0.00000 -0.00015 -0.00026 2.11525 A18 2.01572 0.00185 0.00000 0.00419 0.00369 2.01941 A19 2.11646 0.00833 0.00000 -0.00561 -0.00587 2.11058 A20 2.06793 -0.00496 0.00000 -0.00218 -0.00246 2.06547 A21 2.06793 -0.00496 0.00000 -0.00218 -0.00246 2.06547 A22 2.07983 -0.00032 0.00000 -0.00016 0.00041 2.08024 A23 2.11551 -0.00113 0.00000 -0.00015 -0.00026 2.11525 A24 2.01572 0.00185 0.00000 0.00419 0.00369 2.01941 A25 1.59411 0.00934 0.00000 0.04278 0.04288 1.63699 A26 1.72869 0.00168 0.00000 -0.00763 -0.00784 1.72085 A27 1.74871 -0.01258 0.00000 -0.04670 -0.04680 1.70191 A28 1.59411 0.00934 0.00000 0.04278 0.04288 1.63699 A29 1.74871 -0.01258 0.00000 -0.04670 -0.04680 1.70191 A30 1.72869 0.00168 0.00000 -0.00763 -0.00784 1.72085 D1 -2.98370 -0.00939 0.00000 -0.05824 -0.05818 -3.04188 D2 0.42629 -0.00181 0.00000 -0.01545 -0.01543 0.41086 D3 -0.25890 -0.00784 0.00000 -0.04659 -0.04660 -0.30550 D4 -3.13209 -0.00026 0.00000 -0.00380 -0.00385 -3.13594 D5 -1.52935 0.01702 0.00000 0.07586 0.07582 -1.45353 D6 2.98370 0.00939 0.00000 0.05823 0.05818 3.04188 D7 0.25890 0.00784 0.00000 0.04659 0.04660 0.30550 D8 1.34384 0.00945 0.00000 0.03307 0.03307 1.37692 D9 -0.42629 0.00181 0.00000 0.01544 0.01543 -0.41086 D10 3.13209 0.00026 0.00000 0.00380 0.00385 3.13594 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09379 0.00009 0.00000 0.00319 0.00261 2.09640 D13 -2.12769 -0.00095 0.00000 -0.00753 -0.00762 -2.13531 D14 2.12769 0.00095 0.00000 0.00753 0.00762 2.13531 D15 -2.06171 0.00104 0.00000 0.01072 0.01024 -2.05147 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09379 -0.00009 0.00000 -0.00319 -0.00261 -2.09640 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06171 -0.00104 0.00000 -0.01072 -0.01024 2.05147 D20 1.52935 -0.01702 0.00000 -0.07586 -0.07582 1.45353 D21 -1.34384 -0.00945 0.00000 -0.03307 -0.03307 -1.37692 D22 -0.25890 -0.00784 0.00000 -0.04659 -0.04660 -0.30550 D23 -3.13209 -0.00026 0.00000 -0.00380 -0.00385 -3.13594 D24 -2.98370 -0.00939 0.00000 -0.05823 -0.05818 -3.04188 D25 0.42629 -0.00181 0.00000 -0.01544 -0.01543 0.41086 D26 0.25890 0.00784 0.00000 0.04659 0.04660 0.30550 D27 2.98370 0.00939 0.00000 0.05824 0.05818 3.04188 D28 3.13209 0.00026 0.00000 0.00380 0.00385 3.13594 D29 -0.42629 0.00181 0.00000 0.01545 0.01543 -0.41086 D30 1.52935 -0.01702 0.00000 -0.07586 -0.07582 1.45353 D31 -1.34384 -0.00945 0.00000 -0.03307 -0.03307 -1.37692 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09379 -0.00009 0.00000 -0.00319 -0.00261 -2.09640 D34 2.12769 0.00095 0.00000 0.00753 0.00762 2.13531 D35 -2.12769 -0.00095 0.00000 -0.00753 -0.00762 -2.13531 D36 2.06171 -0.00104 0.00000 -0.01072 -0.01024 2.05147 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09379 0.00009 0.00000 0.00319 0.00261 2.09640 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06171 0.00104 0.00000 0.01072 0.01024 -2.05147 D41 -1.52935 0.01702 0.00000 0.07586 0.07582 -1.45353 D42 1.34384 0.00945 0.00000 0.03307 0.03307 1.37692 Item Value Threshold Converged? Maximum Force 0.017024 0.000450 NO RMS Force 0.006884 0.000300 NO Maximum Displacement 0.143178 0.001800 NO RMS Displacement 0.044599 0.001200 NO Predicted change in Energy=-1.127242D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052339 -0.491026 0.169498 2 6 0 0.024937 0.251230 1.330240 3 6 0 1.211499 0.357040 2.026742 4 6 0 0.908932 -1.662048 3.154604 5 6 0 -0.301311 -1.925889 2.546379 6 6 0 -0.354906 -2.510113 1.297361 7 1 0 -0.947656 -0.503260 -0.424828 8 1 0 -0.892374 0.501734 1.840076 9 1 0 -1.180050 -1.417979 2.912428 10 1 0 0.515328 -3.015654 0.916728 11 1 0 -1.291904 -2.800491 0.858406 12 1 0 0.854393 -0.753011 -0.347185 13 1 0 1.300675 1.005425 2.879156 14 1 0 2.133936 0.105593 1.533138 15 1 0 1.794871 -2.157049 2.797050 16 1 0 0.956427 -1.291807 4.162389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379941 0.000000 3 C 2.401219 1.379941 0.000000 4 C 3.347564 2.787540 2.332452 0.000000 5 C 2.787540 2.515011 2.787540 1.379941 0.000000 6 C 2.332452 2.787540 3.347564 2.401219 1.379941 7 H 1.074693 2.143701 3.378203 4.195478 3.357038 8 H 2.117088 1.078956 2.117088 3.107191 2.596454 9 H 3.107191 2.596454 3.107191 2.117088 1.078956 10 H 2.693389 3.329265 3.618265 2.644856 2.123735 11 H 2.710119 3.357038 4.195478 3.378203 2.143701 12 H 1.075993 2.123735 2.644856 3.618265 3.329265 13 H 3.378203 2.143701 1.074693 2.710119 3.357038 14 H 2.644856 2.123735 1.075993 2.693389 3.329265 15 H 3.618265 3.329265 2.693389 1.075993 2.123735 16 H 4.195478 3.357038 2.710119 1.074693 2.143701 6 7 8 9 10 6 C 0.000000 7 H 2.710119 0.000000 8 H 3.107191 2.478479 0.000000 9 H 2.117088 3.468139 2.217655 0.000000 10 H 1.075993 3.201908 3.899514 3.067522 0.000000 11 H 1.074693 2.653765 3.468139 2.478479 1.820929 12 H 2.693389 1.820929 3.067522 3.899514 2.613808 13 H 4.195478 4.271701 2.478479 3.468139 4.542793 14 H 3.618265 3.701424 3.067522 3.899514 3.569599 15 H 2.644856 4.542793 3.899514 3.067522 2.431058 16 H 3.378203 5.028906 3.468139 2.478479 3.701424 11 12 13 14 15 11 H 0.000000 12 H 3.201908 0.000000 13 H 5.028906 3.701424 0.000000 14 H 4.542793 2.431058 1.820929 0.000000 15 H 3.701424 3.569599 3.201908 2.613808 0.000000 16 H 4.271701 4.542793 2.653765 3.201908 1.820929 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 -1.200610 1.166226 -0.202745 2 6 0 0.000000 1.257506 0.471378 3 6 0 1.200610 1.166226 -0.202745 4 6 0 1.200610 -1.166226 -0.202745 5 6 0 0.000000 -1.257506 0.471378 6 6 0 -1.200610 -1.166226 -0.202745 7 1 0 -2.135850 1.326882 0.301715 8 1 0 0.000000 1.108827 1.540041 9 1 0 0.000000 -1.108827 1.540041 10 1 0 -1.215529 -1.306904 -1.269398 11 1 0 -2.135850 -1.326882 0.301715 12 1 0 -1.215529 1.306904 -1.269398 13 1 0 2.135850 1.326882 0.301715 14 1 0 1.215529 1.306904 -1.269398 15 1 0 1.215529 -1.306904 -1.269398 16 1 0 2.135850 -1.326882 0.301715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4931160 3.6452942 2.3700709 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5477463872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4900145. SCF Done: E(RHF) = -231.580513238 A.U. after 10 cycles Convg = 0.6704D-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 -0.005895603 -0.003132271 0.010326399 2 6 0.017433326 0.015814970 -0.019084751 3 6 -0.009872290 -0.005800725 0.004482550 4 6 -0.007674931 0.008862665 -0.003708420 5 6 0.010900555 -0.027779444 0.005267090 6 6 -0.003698244 0.011531119 0.002135429 7 1 -0.000062221 -0.002710625 0.003199574 8 1 0.003784665 0.008185148 -0.006312983 9 1 0.001027044 -0.010216976 0.003966444 10 1 -0.001244390 0.001053528 -0.000084925 11 1 0.000950037 0.004044362 -0.000573761 12 1 -0.001449771 -0.000317019 0.000680663 13 1 -0.001625054 -0.003759324 0.000902948 14 1 -0.001082854 -0.000070809 0.001219858 15 1 -0.000877472 0.001299738 0.000454271 16 1 -0.000612796 0.002995662 -0.002870387 ------------------------------------------------------------------- Cartesian Forces: Max 0.027779444 RMS 0.007589335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013314922 RMS 0.005195134 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 --- 0.04251 0.01622 0.01691 0.01981 0.02641 Eigenvalues --- 0.03742 0.00613 0.04742 0.05676 0.05781 Eigenvalues --- 0.06077 0.06149 0.06774 0.07399 0.07444 Eigenvalues --- 0.07750 0.07768 0.07864 0.07875 0.08614 Eigenvalues --- 0.09102 0.09274 0.13646 0.15185 0.15215 Eigenvalues --- 0.15550 0.17928 0.32694 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34496 0.34597 0.38506 0.40378 0.40568 Eigenvalues --- 0.42602 0.585311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00030 0.00000 0.00000 -0.00030 0.00000 R6 R7 R8 R9 R10 1 0.45971 0.00000 0.00000 -0.00030 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00030 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.45971 0.00997 -0.03940 -0.03316 0.00000 A5 A6 A7 A8 A9 1 0.01189 -0.01189 -0.08833 -0.00997 0.03940 A10 A11 A12 A13 A14 1 -0.10443 0.03568 0.03316 -0.08833 0.03568 A15 A16 A17 A18 A19 1 -0.10443 0.03940 -0.00997 0.03316 0.00000 A20 A21 A22 A23 A24 1 -0.01189 0.01189 -0.03940 0.00997 -0.03316 A25 A26 A27 A28 A29 1 0.08833 0.10443 -0.03568 0.08833 -0.03568 A30 D1 D2 D3 D4 1 0.10443 0.23165 0.23372 0.04655 0.04861 D5 D6 D7 D8 D9 1 0.04970 0.23165 0.04655 0.05177 0.23372 D10 D11 D12 D13 D14 1 0.04861 0.00000 0.02879 0.04794 -0.04794 D15 D16 D17 D18 D19 1 -0.01914 0.00000 -0.02879 0.00000 0.01914 D20 D21 D22 D23 D24 1 -0.04970 -0.05177 -0.04655 -0.04861 -0.23165 D25 D26 D27 D28 D29 1 -0.23372 -0.04655 -0.23165 -0.04861 -0.23372 D30 D31 D32 D33 D34 1 0.04970 0.05177 0.00000 0.02879 0.04794 D35 D36 D37 D38 D39 1 -0.04794 -0.01914 0.00000 -0.02879 0.00000 D40 D41 D42 1 0.01914 -0.04970 -0.05177 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9272 Tangent TS vect // Eig F Eigenval 1 R1 0.05428 0.00030 0.00000 0.04251 2 R2 0.00411 0.00000 -0.02211 0.01622 3 R3 0.00302 0.00000 0.00000 0.01691 4 R4 -0.05428 -0.00030 0.00000 0.01981 5 R5 0.00000 0.00000 0.01424 0.02641 6 R6 0.57739 0.45971 0.00000 0.03742 7 R7 -0.00411 0.00000 0.00000 0.00613 8 R8 -0.00302 0.00000 0.00000 0.04742 9 R9 -0.05428 -0.00030 0.00000 0.05676 10 R10 -0.00302 0.00000 0.00000 0.05781 11 R11 -0.00411 0.00000 -0.01150 0.06077 12 R12 0.05428 0.00030 0.00000 0.06149 13 R13 0.00000 0.00000 0.00000 0.06774 14 R14 0.00302 0.00000 -0.00747 0.07399 15 R15 0.00411 0.00000 0.00000 0.07444 16 R16 -0.57739 -0.45971 0.00000 0.07750 17 A1 -0.02872 0.00997 0.00000 0.07768 18 A2 -0.01205 -0.03940 0.00000 0.07864 19 A3 -0.01941 -0.03316 0.00003 0.07875 20 A4 0.00000 0.00000 0.00000 0.08614 21 A5 -0.00949 0.01189 0.00561 0.09102 22 A6 0.00949 -0.01189 0.00000 0.09274 23 A7 -0.10957 -0.08833 0.00000 0.13646 24 A8 0.02872 -0.00997 0.00000 0.15185 25 A9 0.01205 0.03940 0.00000 0.15215 26 A10 -0.03824 -0.10443 -0.01152 0.15550 27 A11 -0.00358 0.03568 0.00000 0.17928 28 A12 0.01941 0.03316 0.00493 0.32694 29 A13 -0.10957 -0.08833 0.00000 0.34436 30 A14 -0.00358 0.03568 0.00000 0.34436 31 A15 -0.03824 -0.10443 0.00000 0.34436 32 A16 0.01205 0.03940 -0.00053 0.34437 33 A17 0.02872 -0.00997 0.00000 0.34440 34 A18 0.01941 0.03316 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00949 -0.01189 -0.00448 0.34496 37 A21 -0.00949 0.01189 0.00000 0.34597 38 A22 -0.01205 -0.03940 0.00000 0.38506 39 A23 -0.02872 0.00997 0.00000 0.40378 40 A24 -0.01941 -0.03316 0.00006 0.40568 41 A25 0.10957 0.08833 0.00000 0.42602 42 A26 0.03824 0.10443 0.03587 0.58531 43 A27 0.00358 -0.03568 0.000001000.00000 44 A28 0.10957 0.08833 0.000001000.00000 45 A29 0.00358 -0.03568 0.000001000.00000 46 A30 0.03824 0.10443 0.000001000.00000 47 D1 0.17078 0.23165 0.000001000.00000 48 D2 0.16913 0.23372 0.000001000.00000 49 D3 -0.00409 0.04655 0.000001000.00000 50 D4 -0.00573 0.04861 0.000001000.00000 51 D5 0.06166 0.04970 0.000001000.00000 52 D6 0.17078 0.23165 0.000001000.00000 53 D7 -0.00409 0.04655 0.000001000.00000 54 D8 0.06001 0.05177 0.000001000.00000 55 D9 0.16913 0.23372 0.000001000.00000 56 D10 -0.00573 0.04861 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00917 0.02879 0.000001000.00000 59 D13 0.00139 0.04794 0.000001000.00000 60 D14 -0.00139 -0.04794 0.000001000.00000 61 D15 -0.01057 -0.01914 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00917 -0.02879 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01057 0.01914 0.000001000.00000 66 D20 -0.06166 -0.04970 0.000001000.00000 67 D21 -0.06001 -0.05177 0.000001000.00000 68 D22 0.00409 -0.04655 0.000001000.00000 69 D23 0.00573 -0.04861 0.000001000.00000 70 D24 -0.17078 -0.23165 0.000001000.00000 71 D25 -0.16913 -0.23372 0.000001000.00000 72 D26 0.00409 -0.04655 0.000001000.00000 73 D27 -0.17078 -0.23165 0.000001000.00000 74 D28 0.00573 -0.04861 0.000001000.00000 75 D29 -0.16913 -0.23372 0.000001000.00000 76 D30 0.06166 0.04970 0.000001000.00000 77 D31 0.06001 0.05177 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00917 0.02879 0.000001000.00000 80 D34 0.00139 0.04794 0.000001000.00000 81 D35 -0.00139 -0.04794 0.000001000.00000 82 D36 -0.01057 -0.01914 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00917 -0.02879 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01057 0.01914 0.000001000.00000 87 D41 -0.06166 -0.04970 0.000001000.00000 88 D42 -0.06001 -0.05177 0.000001000.00000 RFO step: Lambda0=4.250892895D-02 Lambda=-2.22952719D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.04333441 RMS(Int)= 0.00102467 Iteration 2 RMS(Cart)= 0.00155788 RMS(Int)= 0.00020316 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00020315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60771 -0.00791 0.00000 -0.00160 -0.00160 2.60611 R2 2.03088 -0.00169 0.00000 -0.00180 -0.00180 2.02907 R3 2.03333 -0.00147 0.00000 -0.00153 -0.00153 2.03180 R4 2.60771 -0.00791 0.00000 -0.00160 -0.00160 2.60611 R5 2.03893 -0.00430 0.00000 -0.00053 -0.00053 2.03840 R6 4.40770 0.00474 0.00000 -0.10751 -0.10751 4.30019 R7 2.03088 -0.00169 0.00000 -0.00180 -0.00180 2.02907 R8 2.03333 -0.00147 0.00000 -0.00153 -0.00153 2.03180 R9 2.60771 -0.00791 0.00000 -0.00160 -0.00160 2.60611 R10 2.03333 -0.00147 0.00000 -0.00153 -0.00153 2.03180 R11 2.03088 -0.00169 0.00000 -0.00180 -0.00180 2.02907 R12 2.60771 -0.00791 0.00000 -0.00160 -0.00160 2.60611 R13 2.03893 -0.00430 0.00000 -0.00053 -0.00053 2.03840 R14 2.03333 -0.00147 0.00000 -0.00153 -0.00153 2.03180 R15 2.03088 -0.00169 0.00000 -0.00180 -0.00180 2.02907 R16 4.40770 0.00474 0.00000 -0.10751 -0.10751 4.30019 A1 2.11525 -0.00102 0.00000 -0.00217 -0.00243 2.11282 A2 2.08024 -0.00003 0.00000 -0.00021 0.00032 2.08056 A3 2.01941 0.00108 0.00000 0.00140 0.00115 2.02056 A4 2.11058 0.00634 0.00000 -0.00482 -0.00504 2.10554 A5 2.06547 -0.00385 0.00000 -0.00248 -0.00268 2.06279 A6 2.06547 -0.00385 0.00000 -0.00248 -0.00268 2.06279 A7 1.63699 0.00697 0.00000 0.04287 0.04276 1.67975 A8 2.11525 -0.00102 0.00000 -0.00217 -0.00243 2.11282 A9 2.08024 -0.00003 0.00000 -0.00021 0.00032 2.08056 A10 1.72085 0.00187 0.00000 -0.00044 -0.00051 1.72034 A11 1.70191 -0.00935 0.00000 -0.04203 -0.04203 1.65989 A12 2.01941 0.00108 0.00000 0.00140 0.00115 2.02056 A13 1.63699 0.00697 0.00000 0.04287 0.04276 1.67975 A14 1.70191 -0.00935 0.00000 -0.04203 -0.04203 1.65989 A15 1.72085 0.00187 0.00000 -0.00044 -0.00051 1.72034 A16 2.08024 -0.00003 0.00000 -0.00021 0.00032 2.08056 A17 2.11525 -0.00102 0.00000 -0.00217 -0.00243 2.11282 A18 2.01941 0.00108 0.00000 0.00140 0.00115 2.02056 A19 2.11058 0.00634 0.00000 -0.00482 -0.00504 2.10554 A20 2.06547 -0.00385 0.00000 -0.00248 -0.00268 2.06279 A21 2.06547 -0.00385 0.00000 -0.00248 -0.00268 2.06279 A22 2.08024 -0.00003 0.00000 -0.00021 0.00032 2.08056 A23 2.11525 -0.00102 0.00000 -0.00217 -0.00243 2.11282 A24 2.01941 0.00108 0.00000 0.00140 0.00115 2.02056 A25 1.63699 0.00697 0.00000 0.04287 0.04276 1.67975 A26 1.72085 0.00187 0.00000 -0.00044 -0.00051 1.72034 A27 1.70191 -0.00935 0.00000 -0.04203 -0.04203 1.65989 A28 1.63699 0.00697 0.00000 0.04287 0.04276 1.67975 A29 1.70191 -0.00935 0.00000 -0.04203 -0.04203 1.65989 A30 1.72085 0.00187 0.00000 -0.00044 -0.00051 1.72034 D1 -3.04188 -0.00687 0.00000 -0.04960 -0.04962 -3.09150 D2 0.41086 -0.00121 0.00000 -0.01363 -0.01364 0.39722 D3 -0.30550 -0.00653 0.00000 -0.05204 -0.05206 -0.35755 D4 -3.13594 -0.00086 0.00000 -0.01606 -0.01608 3.13116 D5 -1.45353 0.01331 0.00000 0.07585 0.07585 -1.37768 D6 3.04188 0.00687 0.00000 0.04960 0.04962 3.09150 D7 0.30550 0.00653 0.00000 0.05204 0.05206 0.35755 D8 1.37692 0.00765 0.00000 0.03988 0.03988 1.41679 D9 -0.41086 0.00121 0.00000 0.01363 0.01364 -0.39722 D10 3.13594 0.00086 0.00000 0.01606 0.01608 -3.13116 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09640 -0.00013 0.00000 0.00153 0.00101 2.09741 D13 -2.13531 -0.00082 0.00000 -0.00717 -0.00744 -2.14276 D14 2.13531 0.00082 0.00000 0.00717 0.00744 2.14276 D15 -2.05147 0.00069 0.00000 0.00870 0.00845 -2.04302 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09640 0.00013 0.00000 -0.00153 -0.00101 -2.09741 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05147 -0.00069 0.00000 -0.00870 -0.00845 2.04302 D20 1.45353 -0.01331 0.00000 -0.07585 -0.07585 1.37768 D21 -1.37692 -0.00765 0.00000 -0.03988 -0.03988 -1.41679 D22 -0.30550 -0.00653 0.00000 -0.05204 -0.05206 -0.35755 D23 -3.13594 -0.00086 0.00000 -0.01606 -0.01608 3.13116 D24 -3.04188 -0.00687 0.00000 -0.04960 -0.04962 -3.09150 D25 0.41086 -0.00121 0.00000 -0.01363 -0.01364 0.39722 D26 0.30550 0.00653 0.00000 0.05204 0.05206 0.35755 D27 3.04188 0.00687 0.00000 0.04960 0.04962 3.09150 D28 3.13594 0.00086 0.00000 0.01606 0.01608 -3.13116 D29 -0.41086 0.00121 0.00000 0.01363 0.01364 -0.39722 D30 1.45353 -0.01331 0.00000 -0.07585 -0.07585 1.37768 D31 -1.37692 -0.00765 0.00000 -0.03988 -0.03988 -1.41679 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09640 0.00013 0.00000 -0.00153 -0.00101 -2.09741 D34 2.13531 0.00082 0.00000 0.00717 0.00744 2.14276 D35 -2.13531 -0.00082 0.00000 -0.00717 -0.00744 -2.14276 D36 2.05147 -0.00069 0.00000 -0.00870 -0.00845 2.04302 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09640 -0.00013 0.00000 0.00153 0.00101 2.09741 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05147 0.00069 0.00000 0.00870 0.00845 -2.04302 D41 -1.45353 0.01331 0.00000 0.07585 0.07585 -1.37768 D42 1.37692 0.00765 0.00000 0.03988 0.03988 1.41679 Item Value Threshold Converged? Maximum Force 0.013315 0.000450 NO RMS Force 0.005195 0.000300 NO Maximum Displacement 0.147131 0.001800 NO RMS Displacement 0.043287 0.001200 NO Predicted change in Energy=-8.741357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057325 -0.513690 0.186414 2 6 0 0.032917 0.275689 1.313642 3 6 0 1.203929 0.332642 2.039860 4 6 0 0.908741 -1.637198 3.140213 5 6 0 -0.301176 -1.953775 2.559020 6 6 0 -0.352513 -2.483530 1.286766 7 1 0 -0.950271 -0.528064 -0.409704 8 1 0 -0.882009 0.579592 1.797471 9 1 0 -1.192864 -1.494803 2.956228 10 1 0 0.524039 -2.953520 0.878377 11 1 0 -1.286963 -2.774873 0.845363 12 1 0 0.844045 -0.818060 -0.314491 13 1 0 1.296417 0.979518 2.891865 14 1 0 2.126886 0.042758 1.570678 15 1 0 1.806880 -2.092702 2.763546 16 1 0 0.959725 -1.267290 4.146933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379096 0.000000 3 C 2.396311 1.379096 0.000000 4 C 3.304616 2.786139 2.275562 0.000000 5 C 2.786139 2.575479 2.786139 1.379096 0.000000 6 C 2.275562 2.786139 3.304616 2.396311 1.379096 7 H 1.073739 2.140701 3.373686 4.157886 3.356679 8 H 2.114444 1.078674 2.114444 3.150222 2.708370 9 H 3.150222 2.708370 3.150222 2.114444 1.078674 10 H 2.601839 3.295215 3.551078 2.645109 2.122506 11 H 2.656910 3.356679 4.157886 3.373686 2.140701 12 H 1.075181 2.122506 2.645109 3.551078 3.295215 13 H 3.373686 2.140701 1.073739 2.656910 3.356679 14 H 2.645109 2.122506 1.075181 2.601839 3.295215 15 H 3.551078 3.295215 2.601839 1.075181 2.122506 16 H 4.157886 3.356679 2.656910 1.073739 2.140701 6 7 8 9 10 6 C 0.000000 7 H 2.656910 0.000000 8 H 3.150222 2.470462 0.000000 9 H 2.114444 3.510403 2.396343 0.000000 10 H 1.075181 3.116982 3.912107 3.064812 0.000000 11 H 1.073739 2.595516 3.510403 2.470462 1.820092 12 H 2.601839 1.820092 3.064812 3.912107 2.466886 13 H 4.157886 4.268580 2.470462 3.510403 4.485476 14 H 3.551078 3.703599 3.064812 3.912107 3.467864 15 H 2.645109 4.485476 3.912107 3.064812 2.437325 16 H 3.373686 4.995746 3.510403 2.470462 3.703599 11 12 13 14 15 11 H 0.000000 12 H 3.116982 0.000000 13 H 4.995746 3.703599 0.000000 14 H 4.485476 2.437325 1.820092 0.000000 15 H 3.703599 3.467864 3.116982 2.466886 0.000000 16 H 4.268580 4.485476 2.595516 3.116982 1.820092 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 -1.198155 1.137781 -0.199954 2 6 0 0.000000 1.287740 0.466260 3 6 0 1.198155 1.137781 -0.199954 4 6 0 1.198155 -1.137781 -0.199954 5 6 0 0.000000 -1.287740 0.466260 6 6 0 -1.198155 -1.137781 -0.199954 7 1 0 -2.134290 1.297758 0.301019 8 1 0 0.000000 1.198172 1.541209 9 1 0 0.000000 -1.198172 1.541209 10 1 0 -1.218662 -1.233443 -1.270675 11 1 0 -2.134290 -1.297758 0.301019 12 1 0 -1.218662 1.233443 -1.270675 13 1 0 2.134290 1.297758 0.301019 14 1 0 1.218662 1.233443 -1.270675 15 1 0 1.218662 -1.233443 -1.270675 16 1 0 2.134290 -1.297758 0.301019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5103295 3.7012118 2.3950356 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3304584803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4900145. SCF Done: E(RHF) = -231.589253588 A.U. after 10 cycles Convg = 0.6296D-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 -0.005956850 -0.003966383 0.008422673 2 6 0.014163858 0.009900459 -0.014159187 3 6 -0.008039499 -0.005363892 0.005362165 4 6 -0.005891578 0.008969589 -0.002644518 5 6 0.009687361 -0.019972051 0.002527598 6 6 -0.003808930 0.010367097 0.000415991 7 1 -0.000158887 -0.001421125 0.001831348 8 1 0.003311616 0.006696967 -0.005311535 9 1 0.001029774 -0.008530194 0.003194358 10 1 -0.001137405 -0.000325525 0.000286688 11 1 0.000395373 0.002277555 -0.000234734 12 1 -0.000990051 0.000657791 -0.000262592 13 1 -0.001033576 -0.002008063 0.000545969 14 1 -0.000472268 0.001005237 0.000498305 15 1 -0.000619621 0.000021921 0.001047586 16 1 -0.000479316 0.001690617 -0.001520114 ------------------------------------------------------------------- Cartesian Forces: Max 0.019972051 RMS 0.005920380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009990897 RMS 0.003797381 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 --- 0.04206 0.01627 0.01654 0.01997 0.02706 Eigenvalues --- 0.03854 0.00606 0.04948 0.05599 0.05806 Eigenvalues --- 0.06233 0.06329 0.06807 0.07187 0.07228 Eigenvalues --- 0.07822 0.07886 0.07899 0.07955 0.08850 Eigenvalues --- 0.08971 0.09288 0.14197 0.15020 0.15035 Eigenvalues --- 0.15507 0.18205 0.32621 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34497 0.34597 0.38492 0.40370 0.40560 Eigenvalues --- 0.42539 0.581781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00042 0.00000 0.00000 -0.00042 0.00000 R6 R7 R8 R9 R10 1 0.43999 0.00000 0.00000 -0.00042 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00042 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.43999 0.02066 -0.04494 -0.03679 0.00000 A5 A6 A7 A8 A9 1 0.01340 -0.01340 -0.08490 -0.02066 0.04494 A10 A11 A12 A13 A14 1 -0.10600 0.04079 0.03679 -0.08490 0.04079 A15 A16 A17 A18 A19 1 -0.10600 0.04494 -0.02066 0.03679 0.00000 A20 A21 A22 A23 A24 1 -0.01340 0.01340 -0.04494 0.02066 -0.03679 A25 A26 A27 A28 A29 1 0.08490 0.10600 -0.04079 0.08490 -0.04079 A30 D1 D2 D3 D4 1 0.10600 0.23471 0.23730 0.05445 0.05705 D5 D6 D7 D8 D9 1 0.04749 0.23471 0.05445 0.05009 0.23730 D10 D11 D12 D13 D14 1 0.05705 0.00000 0.03894 0.06668 -0.06668 D15 D16 D17 D18 D19 1 -0.02775 0.00000 -0.03894 0.00000 0.02775 D20 D21 D22 D23 D24 1 -0.04749 -0.05009 -0.05445 -0.05705 -0.23471 D25 D26 D27 D28 D29 1 -0.23730 -0.05445 -0.23471 -0.05705 -0.23730 D30 D31 D32 D33 D34 1 0.04749 0.05009 0.00000 0.03894 0.06668 D35 D36 D37 D38 D39 1 -0.06668 -0.02775 0.00000 -0.03894 0.00000 D40 D41 D42 1 0.02775 -0.04749 -0.05009 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9056 Tangent TS vect // Eig F Eigenval 1 R1 0.05420 0.00042 0.00000 0.04206 2 R2 0.00411 0.00000 0.00000 0.01627 3 R3 0.00302 0.00000 -0.01740 0.01654 4 R4 -0.05420 -0.00042 0.00000 0.01997 5 R5 0.00000 0.00000 0.01127 0.02706 6 R6 0.57821 0.43999 0.00000 0.03854 7 R7 -0.00411 0.00000 0.00000 0.00606 8 R8 -0.00302 0.00000 0.00000 0.04948 9 R9 -0.05420 -0.00042 0.00000 0.05599 10 R10 -0.00302 0.00000 0.00000 0.05806 11 R11 -0.00411 0.00000 0.00000 0.06233 12 R12 0.05420 0.00042 -0.00772 0.06329 13 R13 0.00000 0.00000 0.00000 0.06807 14 R14 0.00302 0.00000 0.00000 0.07187 15 R15 0.00411 0.00000 -0.00669 0.07228 16 R16 -0.57821 -0.43999 0.00000 0.07822 17 A1 -0.03116 0.02066 0.00000 0.07886 18 A2 -0.01090 -0.04494 0.00000 0.07899 19 A3 -0.01862 -0.03679 0.00148 0.07955 20 A4 0.00000 0.00000 0.00000 0.08850 21 A5 -0.00914 0.01340 0.00000 0.08971 22 A6 0.00914 -0.01340 0.00378 0.09288 23 A7 -0.10932 -0.08490 0.00000 0.14197 24 A8 0.03116 -0.02066 0.00000 0.15020 25 A9 0.01090 0.04494 0.00000 0.15035 26 A10 -0.03883 -0.10600 -0.00754 0.15507 27 A11 -0.00328 0.04079 0.00000 0.18205 28 A12 0.01862 0.03679 0.00407 0.32621 29 A13 -0.10932 -0.08490 0.00000 0.34436 30 A14 -0.00328 0.04079 0.00000 0.34436 31 A15 -0.03883 -0.10600 0.00000 0.34436 32 A16 0.01090 0.04494 -0.00049 0.34437 33 A17 0.03116 -0.02066 0.00000 0.34440 34 A18 0.01862 0.03679 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00914 -0.01340 -0.00257 0.34497 37 A21 -0.00914 0.01340 0.00000 0.34597 38 A22 -0.01090 -0.04494 0.00000 0.38492 39 A23 -0.03116 0.02066 0.00000 0.40370 40 A24 -0.01862 -0.03679 0.00214 0.40560 41 A25 0.10932 0.08490 0.00000 0.42539 42 A26 0.03883 0.10600 0.02517 0.58178 43 A27 0.00328 -0.04079 0.000001000.00000 44 A28 0.10932 0.08490 0.000001000.00000 45 A29 0.00328 -0.04079 0.000001000.00000 46 A30 0.03883 0.10600 0.000001000.00000 47 D1 0.17023 0.23471 0.000001000.00000 48 D2 0.16846 0.23730 0.000001000.00000 49 D3 -0.00438 0.05445 0.000001000.00000 50 D4 -0.00616 0.05705 0.000001000.00000 51 D5 0.06115 0.04749 0.000001000.00000 52 D6 0.17023 0.23471 0.000001000.00000 53 D7 -0.00438 0.05445 0.000001000.00000 54 D8 0.05938 0.05009 0.000001000.00000 55 D9 0.16846 0.23730 0.000001000.00000 56 D10 -0.00616 0.05705 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00772 0.03894 0.000001000.00000 59 D13 0.00381 0.06668 0.000001000.00000 60 D14 -0.00381 -0.06668 0.000001000.00000 61 D15 -0.01153 -0.02775 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00772 -0.03894 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01153 0.02775 0.000001000.00000 66 D20 -0.06115 -0.04749 0.000001000.00000 67 D21 -0.05938 -0.05009 0.000001000.00000 68 D22 0.00438 -0.05445 0.000001000.00000 69 D23 0.00616 -0.05705 0.000001000.00000 70 D24 -0.17023 -0.23471 0.000001000.00000 71 D25 -0.16846 -0.23730 0.000001000.00000 72 D26 0.00438 -0.05445 0.000001000.00000 73 D27 -0.17023 -0.23471 0.000001000.00000 74 D28 0.00616 -0.05705 0.000001000.00000 75 D29 -0.16846 -0.23730 0.000001000.00000 76 D30 0.06115 0.04749 0.000001000.00000 77 D31 0.05938 0.05009 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00772 0.03894 0.000001000.00000 80 D34 0.00381 0.06668 0.000001000.00000 81 D35 -0.00381 -0.06668 0.000001000.00000 82 D36 -0.01153 -0.02775 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00772 -0.03894 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01153 0.02775 0.000001000.00000 87 D41 -0.06115 -0.04749 0.000001000.00000 88 D42 -0.05938 -0.05009 0.000001000.00000 RFO step: Lambda0=4.205530186D-02 Lambda=-1.53744853D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.04016077 RMS(Int)= 0.00096196 Iteration 2 RMS(Cart)= 0.00147786 RMS(Int)= 0.00019129 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00019129 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60611 -0.00465 0.00000 0.00107 0.00107 2.60718 R2 2.02907 -0.00087 0.00000 -0.00074 -0.00074 2.02833 R3 2.03180 -0.00089 0.00000 -0.00111 -0.00111 2.03069 R4 2.60611 -0.00465 0.00000 0.00107 0.00107 2.60718 R5 2.03840 -0.00330 0.00000 -0.00070 -0.00070 2.03770 R6 4.30019 0.00318 0.00000 -0.10579 -0.10580 4.19439 R7 2.02907 -0.00087 0.00000 -0.00074 -0.00074 2.02833 R8 2.03180 -0.00089 0.00000 -0.00111 -0.00111 2.03069 R9 2.60611 -0.00465 0.00000 0.00107 0.00107 2.60718 R10 2.03180 -0.00089 0.00000 -0.00111 -0.00111 2.03069 R11 2.02907 -0.00087 0.00000 -0.00074 -0.00074 2.02833 R12 2.60611 -0.00465 0.00000 0.00107 0.00107 2.60718 R13 2.03840 -0.00330 0.00000 -0.00070 -0.00070 2.03770 R14 2.03180 -0.00089 0.00000 -0.00111 -0.00111 2.03069 R15 2.02907 -0.00087 0.00000 -0.00074 -0.00074 2.02833 R16 4.30019 0.00318 0.00000 -0.10580 -0.10580 4.19439 A1 2.11282 -0.00085 0.00000 -0.00298 -0.00340 2.10942 A2 2.08056 0.00001 0.00000 -0.00162 -0.00125 2.07931 A3 2.02056 0.00053 0.00000 -0.00193 -0.00201 2.01854 A4 2.10554 0.00516 0.00000 -0.00259 -0.00280 2.10273 A5 2.06279 -0.00309 0.00000 -0.00296 -0.00305 2.05974 A6 2.06279 -0.00309 0.00000 -0.00296 -0.00305 2.05974 A7 1.67975 0.00487 0.00000 0.04110 0.04077 1.72052 A8 2.11282 -0.00085 0.00000 -0.00298 -0.00340 2.10942 A9 2.08056 0.00001 0.00000 -0.00162 -0.00125 2.07931 A10 1.72034 0.00198 0.00000 0.00583 0.00587 1.72622 A11 1.65989 -0.00637 0.00000 -0.03244 -0.03233 1.62755 A12 2.02056 0.00053 0.00000 -0.00193 -0.00201 2.01854 A13 1.67975 0.00487 0.00000 0.04110 0.04077 1.72052 A14 1.65989 -0.00637 0.00000 -0.03244 -0.03233 1.62755 A15 1.72034 0.00198 0.00000 0.00583 0.00587 1.72622 A16 2.08056 0.00001 0.00000 -0.00162 -0.00125 2.07931 A17 2.11282 -0.00085 0.00000 -0.00298 -0.00340 2.10942 A18 2.02056 0.00053 0.00000 -0.00193 -0.00201 2.01854 A19 2.10554 0.00516 0.00000 -0.00259 -0.00280 2.10273 A20 2.06279 -0.00309 0.00000 -0.00296 -0.00305 2.05974 A21 2.06279 -0.00309 0.00000 -0.00296 -0.00305 2.05974 A22 2.08056 0.00001 0.00000 -0.00162 -0.00125 2.07931 A23 2.11282 -0.00085 0.00000 -0.00298 -0.00340 2.10942 A24 2.02056 0.00053 0.00000 -0.00193 -0.00201 2.01854 A25 1.67975 0.00487 0.00000 0.04110 0.04077 1.72052 A26 1.72034 0.00198 0.00000 0.00583 0.00587 1.72622 A27 1.65989 -0.00637 0.00000 -0.03244 -0.03233 1.62755 A28 1.67975 0.00487 0.00000 0.04110 0.04077 1.72052 A29 1.65989 -0.00637 0.00000 -0.03244 -0.03233 1.62755 A30 1.72034 0.00198 0.00000 0.00583 0.00587 1.72622 D1 -3.09150 -0.00469 0.00000 -0.04097 -0.04107 -3.13257 D2 0.39722 -0.00074 0.00000 -0.01297 -0.01302 0.38420 D3 -0.35755 -0.00543 0.00000 -0.05974 -0.05975 -0.41731 D4 3.13116 -0.00148 0.00000 -0.03175 -0.03170 3.09947 D5 -1.37768 0.00999 0.00000 0.07378 0.07386 -1.30382 D6 3.09150 0.00469 0.00000 0.04097 0.04107 3.13257 D7 0.35755 0.00543 0.00000 0.05974 0.05975 0.41731 D8 1.41679 0.00604 0.00000 0.04578 0.04580 1.46259 D9 -0.39722 0.00074 0.00000 0.01297 0.01302 -0.38420 D10 -3.13116 0.00148 0.00000 0.03175 0.03170 -3.09947 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09741 -0.00031 0.00000 -0.00058 -0.00098 2.09643 D13 -2.14276 -0.00078 0.00000 -0.00849 -0.00887 -2.15163 D14 2.14276 0.00078 0.00000 0.00849 0.00887 2.15163 D15 -2.04302 0.00047 0.00000 0.00791 0.00789 -2.03513 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09741 0.00031 0.00000 0.00058 0.00098 -2.09643 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04302 -0.00047 0.00000 -0.00791 -0.00789 2.03513 D20 1.37768 -0.00999 0.00000 -0.07378 -0.07386 1.30382 D21 -1.41679 -0.00604 0.00000 -0.04578 -0.04580 -1.46259 D22 -0.35755 -0.00543 0.00000 -0.05974 -0.05975 -0.41731 D23 3.13116 -0.00148 0.00000 -0.03175 -0.03170 3.09947 D24 -3.09150 -0.00469 0.00000 -0.04097 -0.04107 -3.13257 D25 0.39722 -0.00074 0.00000 -0.01297 -0.01302 0.38420 D26 0.35755 0.00543 0.00000 0.05974 0.05975 0.41731 D27 3.09150 0.00469 0.00000 0.04097 0.04107 3.13257 D28 -3.13116 0.00148 0.00000 0.03175 0.03170 -3.09947 D29 -0.39722 0.00074 0.00000 0.01297 0.01302 -0.38420 D30 1.37768 -0.00999 0.00000 -0.07378 -0.07386 1.30382 D31 -1.41679 -0.00604 0.00000 -0.04578 -0.04580 -1.46259 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09741 0.00031 0.00000 0.00058 0.00098 -2.09643 D34 2.14276 0.00078 0.00000 0.00849 0.00887 2.15163 D35 -2.14276 -0.00078 0.00000 -0.00849 -0.00887 -2.15163 D36 2.04302 -0.00047 0.00000 -0.00791 -0.00789 2.03513 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09741 -0.00031 0.00000 -0.00058 -0.00098 2.09643 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04302 0.00047 0.00000 0.00791 0.00789 -2.03513 D41 -1.37768 0.00999 0.00000 0.07378 0.07386 -1.30382 D42 1.41679 0.00604 0.00000 0.04578 0.04580 1.46259 Item Value Threshold Converged? Maximum Force 0.009991 0.000450 NO RMS Force 0.003797 0.000300 NO Maximum Displacement 0.153614 0.001800 NO RMS Displacement 0.040063 0.001200 NO Predicted change in Energy=-6.312075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063770 -0.536465 0.201803 2 6 0 0.044413 0.296464 1.296332 3 6 0 1.196992 0.309538 2.054527 4 6 0 0.909067 -1.611839 3.127808 5 6 0 -0.296904 -1.981208 2.568640 6 6 0 -0.351695 -2.457842 1.275084 7 1 0 -0.954393 -0.545658 -0.397177 8 1 0 -0.864834 0.656378 1.750720 9 1 0 -1.199377 -1.576092 2.997778 10 1 0 0.526768 -2.901155 0.843191 11 1 0 -1.285423 -2.754686 0.836786 12 1 0 0.830508 -0.874243 -0.289042 13 1 0 1.290921 0.961002 2.902372 14 1 0 2.121016 -0.008280 1.607396 15 1 0 1.817277 -2.035192 2.739629 16 1 0 0.959891 -1.248026 4.136335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379662 0.000000 3 C 2.395377 1.379662 0.000000 4 C 3.265632 2.782724 2.219577 0.000000 5 C 2.782724 2.631169 2.782724 1.379662 0.000000 6 C 2.219577 2.782724 3.265632 2.395377 1.379662 7 H 1.073345 2.138868 3.372043 4.127317 3.359935 8 H 2.112752 1.078302 2.112752 3.191850 2.819290 9 H 3.191850 2.819290 3.191850 2.112752 1.078302 10 H 2.520293 3.265390 3.496439 2.651031 2.121771 11 H 2.610775 3.359935 4.127317 3.372043 2.138868 12 H 1.074596 2.121771 2.651031 3.496439 3.265390 13 H 3.372043 2.138868 1.073345 2.610775 3.359935 14 H 2.651031 2.121771 1.074596 2.520293 3.265390 15 H 3.496439 3.265390 2.520293 1.074596 2.121771 16 H 4.127317 3.359935 2.610775 1.073345 2.138868 6 7 8 9 10 6 C 0.000000 7 H 2.610775 0.000000 8 H 3.191850 2.463001 0.000000 9 H 2.112752 3.556337 2.578952 0.000000 10 H 1.074596 3.046427 3.926348 3.062289 0.000000 11 H 1.073345 2.551872 3.556337 2.463001 1.818112 12 H 2.520293 1.818112 3.062289 3.926348 2.341491 13 H 4.127317 4.265969 2.463001 3.556337 4.443019 14 H 3.496439 3.710152 3.062289 3.926348 3.390333 15 H 2.651031 4.443019 3.926348 3.062289 2.451893 16 H 3.372043 4.970970 3.556337 2.463001 3.710152 11 12 13 14 15 11 H 0.000000 12 H 3.046427 0.000000 13 H 4.970970 3.710152 0.000000 14 H 4.443019 2.451893 1.818112 0.000000 15 H 3.710152 3.390333 3.046427 2.341491 0.000000 16 H 4.265969 4.443019 2.551872 3.046427 1.818112 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 -1.197688 1.109789 -0.195857 2 6 0 0.000000 1.315584 0.457334 3 6 0 1.197688 1.109789 -0.195857 4 6 0 1.197688 -1.109789 -0.195857 5 6 0 0.000000 -1.315584 0.457334 6 6 0 -1.197688 -1.109789 -0.195857 7 1 0 -2.132984 1.275936 0.303829 8 1 0 0.000000 1.289476 1.535321 9 1 0 0.000000 -1.289476 1.535321 10 1 0 -1.225947 -1.170746 -1.268350 11 1 0 -2.132984 -1.275936 0.303829 12 1 0 -1.225947 1.170746 -1.268350 13 1 0 2.132984 1.275936 0.303829 14 1 0 1.225947 1.170746 -1.268350 15 1 0 1.225947 -1.170746 -1.268350 16 1 0 2.132984 -1.275936 0.303829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5237887 3.7558231 2.4140359 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0082751749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4900145. SCF Done: E(RHF) = -231.595525182 A.U. after 10 cycles Convg = 0.5787D-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 -0.005211837 -0.003183546 0.006619414 2 6 0.010998397 0.005405464 -0.009952587 3 6 -0.006530107 -0.004068137 0.004682182 4 6 -0.004809298 0.007415145 -0.001732380 5 6 0.008165675 -0.013497827 0.000606792 6 6 -0.003491029 0.008299736 0.000204853 7 1 -0.000133396 -0.000451458 0.000902950 8 1 0.002877182 0.005241351 -0.004351234 9 1 0.001057343 -0.006902773 0.002432474 10 1 -0.000987944 -0.001399635 0.000619295 11 1 0.000085762 0.001011027 0.000086006 12 1 -0.000562665 0.001438333 -0.000965994 13 1 -0.000626819 -0.000782557 0.000177853 14 1 0.000000838 0.001816457 -0.000137910 15 1 -0.000424441 -0.001021510 0.001447379 16 1 -0.000407660 0.000679929 -0.000639092 ------------------------------------------------------------------- Cartesian Forces: Max 0.013497827 RMS 0.004448134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007007169 RMS 0.002696679 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 --- 0.04150 0.01559 0.01698 0.02009 0.02734 Eigenvalues --- 0.03954 0.00600 0.05111 0.05522 0.05888 Eigenvalues --- 0.06293 0.06517 0.06773 0.06933 0.07139 Eigenvalues --- 0.07901 0.07969 0.08022 0.08064 0.08728 Eigenvalues --- 0.09120 0.09480 0.14750 0.14889 0.14891 Eigenvalues --- 0.15506 0.18497 0.32538 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34498 0.34597 0.38481 0.40385 0.40521 Eigenvalues --- 0.42453 0.579041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00045 0.00000 0.00000 -0.00045 0.00000 R6 R7 R8 R9 R10 1 0.41371 0.00000 0.00000 -0.00045 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00045 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.41371 0.03122 -0.05159 -0.04048 0.00000 A5 A6 A7 A8 A9 1 0.01455 -0.01455 -0.08021 -0.03122 0.05159 A10 A11 A12 A13 A14 1 -0.10740 0.04768 0.04048 -0.08021 0.04768 A15 A16 A17 A18 A19 1 -0.10740 0.05159 -0.03122 0.04048 0.00000 A20 A21 A22 A23 A24 1 -0.01455 0.01455 -0.05159 0.03122 -0.04048 A25 A26 A27 A28 A29 1 0.08021 0.10740 -0.04768 0.08021 -0.04768 A30 D1 D2 D3 D4 1 0.10740 0.23758 0.24063 0.06516 0.06821 D5 D6 D7 D8 D9 1 0.04424 0.23758 0.06516 0.04729 0.24063 D10 D11 D12 D13 D14 1 0.06821 0.00000 0.05037 0.08621 -0.08621 D15 D16 D17 D18 D19 1 -0.03584 0.00000 -0.05037 0.00000 0.03584 D20 D21 D22 D23 D24 1 -0.04424 -0.04729 -0.06516 -0.06821 -0.23758 D25 D26 D27 D28 D29 1 -0.24063 -0.06516 -0.23758 -0.06821 -0.24063 D30 D31 D32 D33 D34 1 0.04424 0.04729 0.00000 0.05037 0.08621 D35 D36 D37 D38 D39 1 -0.08621 -0.03584 0.00000 -0.05037 0.00000 D40 D41 D42 1 0.03584 -0.04424 -0.04729 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8749 Tangent TS vect // Eig F Eigenval 1 R1 0.05404 0.00045 0.00000 0.04150 2 R2 0.00411 0.00000 0.00000 0.01559 3 R3 0.00302 0.00000 -0.01264 0.01698 4 R4 -0.05404 -0.00045 0.00000 0.02009 5 R5 0.00000 0.00000 0.00788 0.02734 6 R6 0.57921 0.41371 0.00000 0.03954 7 R7 -0.00411 0.00000 0.00000 0.00600 8 R8 -0.00302 0.00000 0.00000 0.05111 9 R9 -0.05404 -0.00045 0.00000 0.05522 10 R10 -0.00302 0.00000 0.00000 0.05888 11 R11 -0.00411 0.00000 0.00000 0.06293 12 R12 0.05404 0.00045 -0.00293 0.06517 13 R13 0.00000 0.00000 0.00000 0.06773 14 R14 0.00302 0.00000 0.00000 0.06933 15 R15 0.00411 0.00000 -0.00556 0.07139 16 R16 -0.57921 -0.41371 0.00000 0.07901 17 A1 -0.03438 0.03122 0.00000 0.07969 18 A2 -0.01074 -0.05159 0.00000 0.08022 19 A3 -0.01849 -0.04048 0.00195 0.08064 20 A4 0.00000 0.00000 0.00000 0.08728 21 A5 -0.00863 0.01455 0.00000 0.09120 22 A6 0.00863 -0.01455 0.00243 0.09480 23 A7 -0.10921 -0.08021 0.00000 0.14750 24 A8 0.03438 -0.03122 0.00000 0.14889 25 A9 0.01074 0.05159 0.00000 0.14891 26 A10 -0.03954 -0.10740 -0.00489 0.15506 27 A11 -0.00292 0.04768 0.00000 0.18497 28 A12 0.01849 0.04048 0.00327 0.32538 29 A13 -0.10921 -0.08021 0.00000 0.34436 30 A14 -0.00292 0.04768 0.00000 0.34436 31 A15 -0.03954 -0.10740 0.00000 0.34436 32 A16 0.01074 0.05159 -0.00032 0.34437 33 A17 0.03438 -0.03122 0.00000 0.34440 34 A18 0.01849 0.04048 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00863 -0.01455 -0.00134 0.34498 37 A21 -0.00863 0.01455 0.00000 0.34597 38 A22 -0.01074 -0.05159 0.00000 0.38481 39 A23 -0.03438 0.03122 0.00000 0.40385 40 A24 -0.01849 -0.04048 0.00265 0.40521 41 A25 0.10921 0.08021 0.00000 0.42453 42 A26 0.03954 0.10740 0.01804 0.57904 43 A27 0.00292 -0.04768 0.000001000.00000 44 A28 0.10921 0.08021 0.000001000.00000 45 A29 0.00292 -0.04768 0.000001000.00000 46 A30 0.03954 0.10740 0.000001000.00000 47 D1 0.16935 0.23758 0.000001000.00000 48 D2 0.16754 0.24063 0.000001000.00000 49 D3 -0.00470 0.06516 0.000001000.00000 50 D4 -0.00651 0.06821 0.000001000.00000 51 D5 0.06023 0.04424 0.000001000.00000 52 D6 0.16935 0.23758 0.000001000.00000 53 D7 -0.00470 0.06516 0.000001000.00000 54 D8 0.05843 0.04729 0.000001000.00000 55 D9 0.16754 0.24063 0.000001000.00000 56 D10 -0.00651 0.06821 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00635 0.05037 0.000001000.00000 59 D13 0.00635 0.08621 0.000001000.00000 60 D14 -0.00635 -0.08621 0.000001000.00000 61 D15 -0.01269 -0.03584 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00635 -0.05037 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01269 0.03584 0.000001000.00000 66 D20 -0.06023 -0.04424 0.000001000.00000 67 D21 -0.05843 -0.04729 0.000001000.00000 68 D22 0.00470 -0.06516 0.000001000.00000 69 D23 0.00651 -0.06821 0.000001000.00000 70 D24 -0.16935 -0.23758 0.000001000.00000 71 D25 -0.16754 -0.24063 0.000001000.00000 72 D26 0.00470 -0.06516 0.000001000.00000 73 D27 -0.16935 -0.23758 0.000001000.00000 74 D28 0.00651 -0.06821 0.000001000.00000 75 D29 -0.16754 -0.24063 0.000001000.00000 76 D30 0.06023 0.04424 0.000001000.00000 77 D31 0.05843 0.04729 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00635 0.05037 0.000001000.00000 80 D34 0.00635 0.08621 0.000001000.00000 81 D35 -0.00635 -0.08621 0.000001000.00000 82 D36 -0.01269 -0.03584 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00635 -0.05037 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01269 0.03584 0.000001000.00000 87 D41 -0.06023 -0.04424 0.000001000.00000 88 D42 -0.05843 -0.04729 0.000001000.00000 RFO step: Lambda0=4.150458967D-02 Lambda=-9.16353943D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.03510972 RMS(Int)= 0.00087961 Iteration 2 RMS(Cart)= 0.00133258 RMS(Int)= 0.00019340 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00019340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60718 -0.00295 0.00000 0.00181 0.00181 2.60899 R2 2.02833 -0.00039 0.00000 -0.00012 -0.00012 2.02821 R3 2.03069 -0.00048 0.00000 -0.00068 -0.00068 2.03001 R4 2.60718 -0.00295 0.00000 0.00181 0.00181 2.60899 R5 2.03770 -0.00251 0.00000 -0.00045 -0.00045 2.03725 R6 4.19439 0.00313 0.00000 -0.09515 -0.09516 4.09924 R7 2.02833 -0.00039 0.00000 -0.00012 -0.00012 2.02821 R8 2.03069 -0.00048 0.00000 -0.00068 -0.00068 2.03001 R9 2.60718 -0.00295 0.00000 0.00181 0.00181 2.60899 R10 2.03069 -0.00048 0.00000 -0.00068 -0.00068 2.03001 R11 2.02833 -0.00039 0.00000 -0.00012 -0.00012 2.02821 R12 2.60718 -0.00295 0.00000 0.00181 0.00181 2.60899 R13 2.03770 -0.00251 0.00000 -0.00045 -0.00045 2.03725 R14 2.03069 -0.00048 0.00000 -0.00068 -0.00068 2.03001 R15 2.02833 -0.00039 0.00000 -0.00012 -0.00012 2.02821 R16 4.19439 0.00313 0.00000 -0.09516 -0.09516 4.09924 A1 2.10942 -0.00074 0.00000 -0.00504 -0.00558 2.10384 A2 2.07931 -0.00007 0.00000 -0.00347 -0.00341 2.07591 A3 2.01854 0.00021 0.00000 -0.00484 -0.00493 2.01362 A4 2.10273 0.00401 0.00000 -0.00282 -0.00303 2.09970 A5 2.05974 -0.00234 0.00000 -0.00204 -0.00205 2.05769 A6 2.05974 -0.00234 0.00000 -0.00204 -0.00205 2.05769 A7 1.72052 0.00309 0.00000 0.03806 0.03766 1.75818 A8 2.10942 -0.00074 0.00000 -0.00504 -0.00558 2.10384 A9 2.07931 -0.00007 0.00000 -0.00347 -0.00341 2.07591 A10 1.72622 0.00189 0.00000 0.01046 0.01059 1.73680 A11 1.62755 -0.00372 0.00000 -0.01796 -0.01780 1.60975 A12 2.01854 0.00021 0.00000 -0.00484 -0.00493 2.01362 A13 1.72052 0.00309 0.00000 0.03806 0.03766 1.75818 A14 1.62755 -0.00372 0.00000 -0.01796 -0.01780 1.60975 A15 1.72622 0.00189 0.00000 0.01046 0.01059 1.73680 A16 2.07931 -0.00007 0.00000 -0.00347 -0.00341 2.07591 A17 2.10942 -0.00074 0.00000 -0.00504 -0.00558 2.10384 A18 2.01854 0.00021 0.00000 -0.00484 -0.00493 2.01362 A19 2.10273 0.00401 0.00000 -0.00282 -0.00303 2.09970 A20 2.05974 -0.00234 0.00000 -0.00204 -0.00205 2.05769 A21 2.05974 -0.00234 0.00000 -0.00204 -0.00205 2.05769 A22 2.07931 -0.00007 0.00000 -0.00347 -0.00341 2.07591 A23 2.10942 -0.00074 0.00000 -0.00504 -0.00558 2.10384 A24 2.01854 0.00021 0.00000 -0.00484 -0.00493 2.01362 A25 1.72052 0.00309 0.00000 0.03806 0.03766 1.75818 A26 1.72622 0.00189 0.00000 0.01046 0.01059 1.73680 A27 1.62755 -0.00372 0.00000 -0.01796 -0.01780 1.60975 A28 1.72052 0.00309 0.00000 0.03806 0.03766 1.75818 A29 1.62755 -0.00372 0.00000 -0.01796 -0.01780 1.60975 A30 1.72622 0.00189 0.00000 0.01046 0.01059 1.73680 D1 -3.13257 -0.00291 0.00000 -0.03341 -0.03359 3.11703 D2 0.38420 -0.00037 0.00000 -0.01262 -0.01272 0.37149 D3 -0.41731 -0.00445 0.00000 -0.07020 -0.07017 -0.48747 D4 3.09947 -0.00191 0.00000 -0.04941 -0.04930 3.05017 D5 -1.30382 0.00701 0.00000 0.06969 0.06979 -1.23403 D6 3.13257 0.00291 0.00000 0.03341 0.03359 -3.11703 D7 0.41731 0.00445 0.00000 0.07020 0.07017 0.48747 D8 1.46259 0.00447 0.00000 0.04890 0.04892 1.51151 D9 -0.38420 0.00037 0.00000 0.01262 0.01272 -0.37149 D10 -3.09947 0.00191 0.00000 0.04941 0.04930 -3.05017 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09643 -0.00037 0.00000 -0.00145 -0.00170 2.09473 D13 -2.15163 -0.00064 0.00000 -0.00857 -0.00896 -2.16059 D14 2.15163 0.00064 0.00000 0.00857 0.00896 2.16059 D15 -2.03513 0.00028 0.00000 0.00712 0.00726 -2.02787 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09643 0.00037 0.00000 0.00145 0.00170 -2.09473 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03513 -0.00028 0.00000 -0.00712 -0.00726 2.02787 D20 1.30382 -0.00701 0.00000 -0.06969 -0.06979 1.23403 D21 -1.46259 -0.00447 0.00000 -0.04890 -0.04892 -1.51151 D22 -0.41731 -0.00445 0.00000 -0.07020 -0.07017 -0.48747 D23 3.09947 -0.00191 0.00000 -0.04941 -0.04930 3.05017 D24 -3.13257 -0.00291 0.00000 -0.03341 -0.03359 3.11703 D25 0.38420 -0.00037 0.00000 -0.01262 -0.01272 0.37149 D26 0.41731 0.00445 0.00000 0.07020 0.07017 0.48747 D27 3.13257 0.00291 0.00000 0.03341 0.03359 -3.11703 D28 -3.09947 0.00191 0.00000 0.04941 0.04930 -3.05017 D29 -0.38420 0.00037 0.00000 0.01262 0.01272 -0.37149 D30 1.30382 -0.00701 0.00000 -0.06969 -0.06979 1.23403 D31 -1.46259 -0.00447 0.00000 -0.04890 -0.04892 -1.51151 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09643 0.00037 0.00000 0.00145 0.00170 -2.09473 D34 2.15163 0.00064 0.00000 0.00857 0.00896 2.16059 D35 -2.15163 -0.00064 0.00000 -0.00857 -0.00896 -2.16059 D36 2.03513 -0.00028 0.00000 -0.00712 -0.00726 2.02787 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09643 -0.00037 0.00000 -0.00145 -0.00170 2.09473 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03513 0.00028 0.00000 0.00712 0.00726 -2.02787 D41 -1.30382 0.00701 0.00000 0.06969 0.06979 -1.23403 D42 1.46259 0.00447 0.00000 0.04890 0.04892 1.51151 Item Value Threshold Converged? Maximum Force 0.007007 0.000450 NO RMS Force 0.002697 0.000300 NO Maximum Displacement 0.157010 0.001800 NO RMS Displacement 0.035006 0.001200 NO Predicted change in Energy=-4.096489D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070335 -0.556746 0.215803 2 6 0 0.057857 0.314924 1.278755 3 6 0 1.190206 0.289108 2.068202 4 6 0 0.908813 -1.588679 3.117134 5 6 0 -0.290263 -2.008148 2.576423 6 6 0 -0.351728 -2.434533 1.264735 7 1 0 -0.958579 -0.555292 -0.386653 8 1 0 -0.842497 0.730552 1.701651 9 1 0 -1.200606 -1.659178 3.036554 10 1 0 0.524585 -2.864649 0.816342 11 1 0 -1.285984 -2.740132 0.833798 12 1 0 0.816831 -0.914436 -0.273047 13 1 0 1.284068 0.949578 2.908976 14 1 0 2.116837 -0.042100 1.637347 15 1 0 1.824591 -1.992313 2.726736 16 1 0 0.956662 -1.235261 4.129427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380619 0.000000 3 C 2.394956 1.380619 0.000000 4 C 3.231306 2.779832 2.169222 0.000000 5 C 2.779832 2.683616 2.779832 1.380619 0.000000 6 C 2.169222 2.779832 3.231306 2.394956 1.380619 7 H 1.073281 2.136352 3.369956 4.102629 3.367085 8 H 2.112135 1.078066 2.112135 3.232570 2.927570 9 H 3.232570 2.927570 3.232570 2.112135 1.078066 10 H 2.457844 3.246744 3.457801 2.658830 2.120249 11 H 2.574276 3.367085 4.102629 3.369956 2.136352 12 H 1.074235 2.120249 2.658830 3.457801 3.246744 13 H 3.369956 2.136352 1.073281 2.574276 3.367085 14 H 2.658830 2.120249 1.074235 2.457844 3.246744 15 H 3.457801 3.246744 2.457844 1.074235 2.120249 16 H 4.102629 3.367085 2.574276 1.073281 2.136352 6 7 8 9 10 6 C 0.000000 7 H 2.574276 0.000000 8 H 3.232570 2.455175 0.000000 9 H 2.112135 3.604926 2.760619 0.000000 10 H 1.074235 2.996682 3.946917 3.059214 0.000000 11 H 1.073281 2.523929 3.604926 2.455175 1.814930 12 H 2.457844 1.814930 3.059214 3.946917 2.252889 13 H 4.102629 4.260900 2.455175 3.604926 4.416363 14 H 3.457801 3.717275 3.059214 3.946917 3.343067 15 H 2.658830 4.416363 3.946917 3.059214 2.469938 16 H 3.369956 4.952322 3.604926 2.455175 3.717275 11 12 13 14 15 11 H 0.000000 12 H 2.996682 0.000000 13 H 4.952322 3.717275 0.000000 14 H 4.416363 2.469938 1.814930 0.000000 15 H 3.717275 3.343067 2.996682 2.252889 0.000000 16 H 4.260900 4.416363 2.523929 2.996682 1.814930 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 -1.197478 1.084611 -0.190966 2 6 0 0.000000 1.341808 0.446218 3 6 0 1.197478 1.084611 -0.190966 4 6 0 1.197478 -1.084611 -0.190966 5 6 0 0.000000 -1.341808 0.446218 6 6 0 -1.197478 -1.084611 -0.190966 7 1 0 -2.130450 1.261965 0.309075 8 1 0 0.000000 1.380309 1.523596 9 1 0 0.000000 -1.380309 1.523596 10 1 0 -1.234969 -1.126444 -1.263731 11 1 0 -2.130450 -1.261965 0.309075 12 1 0 -1.234969 1.126444 -1.263731 13 1 0 2.130450 1.261965 0.309075 14 1 0 1.234969 1.126444 -1.263731 15 1 0 1.234969 -1.126444 -1.263731 16 1 0 2.130450 -1.261965 0.309075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5407077 3.7976487 2.4258797 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5456878535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (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= 4900145. SCF Done: E(RHF) = -231.599610589 A.U. after 10 cycles Convg = 0.5283D-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 -0.004150654 -0.001397847 0.003919722 2 6 0.007473656 0.001818157 -0.005915974 3 6 -0.004522695 -0.001647496 0.003372998 4 6 -0.003577327 0.004661122 -0.000150996 5 6 0.006071621 -0.007537885 -0.000689688 6 6 -0.003205286 0.004910770 0.000395728 7 1 -0.000128070 0.000081749 0.000254659 8 1 0.002472191 0.003609855 -0.003330658 9 1 0.001160427 -0.005143792 0.001559129 10 1 -0.000752791 -0.001772926 0.000653510 11 1 -0.000110172 0.000201189 0.000187940 12 1 -0.000247298 0.001600325 -0.001230788 13 1 -0.000294847 -0.000030162 0.000009577 14 1 0.000296844 0.001965457 -0.000431157 15 1 -0.000208649 -0.001407793 0.001453141 16 1 -0.000276948 0.000089278 -0.000057142 ------------------------------------------------------------------- Cartesian Forces: Max 0.007537885 RMS 0.002900706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004312619 RMS 0.001811496 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 --- 0.04088 0.01491 0.01668 0.02018 0.02786 Eigenvalues --- 0.04052 0.00595 0.05209 0.05450 0.06055 Eigenvalues --- 0.06356 0.06415 0.06704 0.06742 0.07192 Eigenvalues --- 0.07931 0.08062 0.08128 0.08199 0.08598 Eigenvalues --- 0.09410 0.09683 0.14775 0.14792 0.15280 Eigenvalues --- 0.15555 0.18772 0.32447 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34499 0.34597 0.38486 0.40419 0.40481 Eigenvalues --- 0.42353 0.575711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00041 0.00000 0.00000 -0.00041 0.00000 R6 R7 R8 R9 R10 1 0.38178 0.00000 0.00000 -0.00041 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00041 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.38178 0.04116 -0.05893 -0.04336 0.00000 A5 A6 A7 A8 A9 1 0.01542 -0.01542 -0.07444 -0.04116 0.05893 A10 A11 A12 A13 A14 1 -0.10785 0.05649 0.04336 -0.07444 0.05649 A15 A16 A17 A18 A19 1 -0.10785 0.05893 -0.04116 0.04336 0.00000 A20 A21 A22 A23 A24 1 -0.01542 0.01542 -0.05893 0.04116 -0.04336 A25 A26 A27 A28 A29 1 0.07444 0.10785 -0.05649 0.07444 -0.05649 A30 D1 D2 D3 D4 1 0.10785 0.23915 0.24257 0.07920 0.08261 D5 D6 D7 D8 D9 1 0.04032 0.23915 0.07920 0.04373 0.24257 D10 D11 D12 D13 D14 1 0.08261 0.00000 0.06281 0.10518 -0.10518 D15 D16 D17 D18 D19 1 -0.04237 0.00000 -0.06281 0.00000 0.04237 D20 D21 D22 D23 D24 1 -0.04032 -0.04373 -0.07920 -0.08261 -0.23915 D25 D26 D27 D28 D29 1 -0.24257 -0.07920 -0.23915 -0.08261 -0.24257 D30 D31 D32 D33 D34 1 0.04032 0.04373 0.00000 0.06281 0.10518 D35 D36 D37 D38 D39 1 -0.10518 -0.04237 0.00000 -0.06281 0.00000 D40 D41 D42 1 0.04237 -0.04032 -0.04373 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8347 Tangent TS vect // Eig F Eigenval 1 R1 0.05382 0.00041 0.00000 0.04088 2 R2 0.00411 0.00000 0.00000 0.01491 3 R3 0.00302 0.00000 -0.00807 0.01668 4 R4 -0.05382 -0.00041 0.00000 0.02018 5 R5 0.00000 0.00000 0.00474 0.02786 6 R6 0.58024 0.38178 0.00000 0.04052 7 R7 -0.00411 0.00000 0.00000 0.00595 8 R8 -0.00302 0.00000 0.00000 0.05209 9 R9 -0.05382 -0.00041 0.00000 0.05450 10 R10 -0.00302 0.00000 0.00000 0.06055 11 R11 -0.00411 0.00000 0.00000 0.06356 12 R12 0.05382 0.00041 -0.00018 0.06415 13 R13 0.00000 0.00000 0.00000 0.06704 14 R14 0.00302 0.00000 0.00000 0.06742 15 R15 0.00411 0.00000 -0.00259 0.07192 16 R16 -0.58024 -0.38178 0.00000 0.07931 17 A1 -0.03824 0.04116 0.00000 0.08062 18 A2 -0.01190 -0.05893 0.00000 0.08128 19 A3 -0.01922 -0.04336 0.00126 0.08199 20 A4 0.00000 0.00000 0.00000 0.08598 21 A5 -0.00804 0.01542 0.00000 0.09410 22 A6 0.00804 -0.01542 0.00168 0.09683 23 A7 -0.10927 -0.07444 0.00000 0.14775 24 A8 0.03824 -0.04116 0.00000 0.14792 25 A9 0.01190 0.05893 0.00000 0.15280 26 A10 -0.04037 -0.10785 -0.00244 0.15555 27 A11 -0.00263 0.05649 0.00000 0.18772 28 A12 0.01922 0.04336 0.00293 0.32447 29 A13 -0.10927 -0.07444 0.00000 0.34436 30 A14 -0.00263 0.05649 0.00000 0.34436 31 A15 -0.04037 -0.10785 0.00000 0.34436 32 A16 0.01190 0.05893 -0.00021 0.34437 33 A17 0.03824 -0.04116 0.00000 0.34440 34 A18 0.01922 0.04336 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00804 -0.01542 -0.00047 0.34499 37 A21 -0.00804 0.01542 0.00000 0.34597 38 A22 -0.01190 -0.05893 0.00000 0.38486 39 A23 -0.03824 0.04116 0.00000 0.40419 40 A24 -0.01922 -0.04336 0.00369 0.40481 41 A25 0.10927 0.07444 0.00000 0.42353 42 A26 0.04037 0.10785 0.01271 0.57571 43 A27 0.00263 -0.05649 0.000001000.00000 44 A28 0.10927 0.07444 0.000001000.00000 45 A29 0.00263 -0.05649 0.000001000.00000 46 A30 0.04037 0.10785 0.000001000.00000 47 D1 0.16816 0.23915 0.000001000.00000 48 D2 0.16638 0.24257 0.000001000.00000 49 D3 -0.00490 0.07920 0.000001000.00000 50 D4 -0.00668 0.08261 0.000001000.00000 51 D5 0.05918 0.04032 0.000001000.00000 52 D6 0.16816 0.23915 0.000001000.00000 53 D7 -0.00490 0.07920 0.000001000.00000 54 D8 0.05740 0.04373 0.000001000.00000 55 D9 0.16638 0.24257 0.000001000.00000 56 D10 -0.00668 0.08261 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00528 0.06281 0.000001000.00000 59 D13 0.00873 0.10518 0.000001000.00000 60 D14 -0.00873 -0.10518 0.000001000.00000 61 D15 -0.01401 -0.04237 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00528 -0.06281 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01401 0.04237 0.000001000.00000 66 D20 -0.05918 -0.04032 0.000001000.00000 67 D21 -0.05740 -0.04373 0.000001000.00000 68 D22 0.00490 -0.07920 0.000001000.00000 69 D23 0.00668 -0.08261 0.000001000.00000 70 D24 -0.16816 -0.23915 0.000001000.00000 71 D25 -0.16638 -0.24257 0.000001000.00000 72 D26 0.00490 -0.07920 0.000001000.00000 73 D27 -0.16816 -0.23915 0.000001000.00000 74 D28 0.00668 -0.08261 0.000001000.00000 75 D29 -0.16638 -0.24257 0.000001000.00000 76 D30 0.05918 0.04032 0.000001000.00000 77 D31 0.05740 0.04373 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00528 0.06281 0.000001000.00000 80 D34 0.00873 0.10518 0.000001000.00000 81 D35 -0.00873 -0.10518 0.000001000.00000 82 D36 -0.01401 -0.04237 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00528 -0.06281 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01401 0.04237 0.000001000.00000 87 D41 -0.05918 -0.04032 0.000001000.00000 88 D42 -0.05740 -0.04373 0.000001000.00000 RFO step: Lambda0=4.088476367D-02 Lambda=-4.31287573D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.723 Iteration 1 RMS(Cart)= 0.03020443 RMS(Int)= 0.00076043 Iteration 2 RMS(Cart)= 0.00109172 RMS(Int)= 0.00021747 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00021747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60899 -0.00138 0.00000 0.00373 0.00373 2.61272 R2 2.02821 -0.00004 0.00000 0.00066 0.00066 2.02886 R3 2.03001 -0.00018 0.00000 -0.00019 -0.00019 2.02983 R4 2.60899 -0.00138 0.00000 0.00373 0.00373 2.61272 R5 2.03725 -0.00198 0.00000 -0.00071 -0.00071 2.03654 R6 4.09924 0.00347 0.00000 -0.08035 -0.08035 4.01889 R7 2.02821 -0.00004 0.00000 0.00066 0.00066 2.02886 R8 2.03001 -0.00018 0.00000 -0.00019 -0.00019 2.02983 R9 2.60899 -0.00138 0.00000 0.00373 0.00373 2.61272 R10 2.03001 -0.00018 0.00000 -0.00019 -0.00019 2.02983 R11 2.02821 -0.00004 0.00000 0.00066 0.00066 2.02886 R12 2.60899 -0.00138 0.00000 0.00373 0.00373 2.61272 R13 2.03725 -0.00198 0.00000 -0.00071 -0.00071 2.03654 R14 2.03001 -0.00018 0.00000 -0.00019 -0.00019 2.02983 R15 2.02821 -0.00004 0.00000 0.00066 0.00066 2.02886 R16 4.09924 0.00347 0.00000 -0.08035 -0.08035 4.01889 A1 2.10384 -0.00056 0.00000 -0.00694 -0.00747 2.09636 A2 2.07591 -0.00013 0.00000 -0.00491 -0.00515 2.07075 A3 2.01362 0.00000 0.00000 -0.00773 -0.00796 2.00565 A4 2.09970 0.00364 0.00000 0.00157 0.00132 2.10103 A5 2.05769 -0.00198 0.00000 -0.00248 -0.00241 2.05528 A6 2.05769 -0.00198 0.00000 -0.00248 -0.00241 2.05528 A7 1.75818 0.00148 0.00000 0.03201 0.03152 1.78970 A8 2.10384 -0.00056 0.00000 -0.00694 -0.00747 2.09636 A9 2.07591 -0.00013 0.00000 -0.00491 -0.00515 2.07075 A10 1.73680 0.00162 0.00000 0.01284 0.01308 1.74989 A11 1.60975 -0.00167 0.00000 -0.00240 -0.00222 1.60753 A12 2.01362 0.00000 0.00000 -0.00773 -0.00796 2.00565 A13 1.75818 0.00148 0.00000 0.03201 0.03152 1.78970 A14 1.60975 -0.00167 0.00000 -0.00240 -0.00222 1.60753 A15 1.73680 0.00162 0.00000 0.01284 0.01308 1.74989 A16 2.07591 -0.00013 0.00000 -0.00491 -0.00515 2.07075 A17 2.10384 -0.00056 0.00000 -0.00694 -0.00747 2.09636 A18 2.01362 0.00000 0.00000 -0.00773 -0.00796 2.00565 A19 2.09970 0.00364 0.00000 0.00157 0.00132 2.10103 A20 2.05769 -0.00198 0.00000 -0.00248 -0.00241 2.05528 A21 2.05769 -0.00198 0.00000 -0.00248 -0.00241 2.05528 A22 2.07591 -0.00013 0.00000 -0.00491 -0.00515 2.07075 A23 2.10384 -0.00056 0.00000 -0.00694 -0.00747 2.09636 A24 2.01362 0.00000 0.00000 -0.00773 -0.00796 2.00565 A25 1.75818 0.00148 0.00000 0.03201 0.03152 1.78970 A26 1.73680 0.00162 0.00000 0.01284 0.01308 1.74989 A27 1.60975 -0.00167 0.00000 -0.00240 -0.00222 1.60753 A28 1.75818 0.00148 0.00000 0.03201 0.03152 1.78970 A29 1.60975 -0.00167 0.00000 -0.00240 -0.00222 1.60753 A30 1.73680 0.00162 0.00000 0.01284 0.01308 1.74989 D1 3.11703 -0.00154 0.00000 -0.02704 -0.02731 3.08971 D2 0.37149 -0.00021 0.00000 -0.01703 -0.01718 0.35430 D3 -0.48747 -0.00319 0.00000 -0.07653 -0.07645 -0.56393 D4 3.05017 -0.00186 0.00000 -0.06652 -0.06632 2.98385 D5 -1.23403 0.00431 0.00000 0.06187 0.06202 -1.17201 D6 -3.11703 0.00154 0.00000 0.02704 0.02731 -3.08971 D7 0.48747 0.00319 0.00000 0.07653 0.07645 0.56393 D8 1.51151 0.00298 0.00000 0.05186 0.05189 1.56340 D9 -0.37149 0.00021 0.00000 0.01703 0.01718 -0.35430 D10 -3.05017 0.00186 0.00000 0.06652 0.06632 -2.98385 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09473 -0.00030 0.00000 -0.00069 -0.00078 2.09395 D13 -2.16059 -0.00044 0.00000 -0.00747 -0.00773 -2.16832 D14 2.16059 0.00044 0.00000 0.00747 0.00773 2.16832 D15 -2.02787 0.00014 0.00000 0.00678 0.00695 -2.02091 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09473 0.00030 0.00000 0.00069 0.00078 -2.09395 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02787 -0.00014 0.00000 -0.00678 -0.00695 2.02091 D20 1.23403 -0.00431 0.00000 -0.06187 -0.06202 1.17201 D21 -1.51151 -0.00298 0.00000 -0.05186 -0.05189 -1.56340 D22 -0.48747 -0.00319 0.00000 -0.07653 -0.07645 -0.56393 D23 3.05017 -0.00186 0.00000 -0.06652 -0.06632 2.98385 D24 3.11703 -0.00154 0.00000 -0.02704 -0.02731 3.08971 D25 0.37149 -0.00021 0.00000 -0.01703 -0.01718 0.35430 D26 0.48747 0.00319 0.00000 0.07653 0.07645 0.56393 D27 -3.11703 0.00154 0.00000 0.02704 0.02731 -3.08971 D28 -3.05017 0.00186 0.00000 0.06652 0.06632 -2.98385 D29 -0.37149 0.00021 0.00000 0.01703 0.01718 -0.35430 D30 1.23403 -0.00431 0.00000 -0.06187 -0.06202 1.17201 D31 -1.51151 -0.00298 0.00000 -0.05186 -0.05189 -1.56340 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09473 0.00030 0.00000 0.00069 0.00078 -2.09395 D34 2.16059 0.00044 0.00000 0.00747 0.00773 2.16832 D35 -2.16059 -0.00044 0.00000 -0.00747 -0.00773 -2.16832 D36 2.02787 -0.00014 0.00000 -0.00678 -0.00695 2.02091 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09473 -0.00030 0.00000 -0.00069 -0.00078 2.09395 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.02787 0.00014 0.00000 0.00678 0.00695 -2.02091 D41 -1.23403 0.00431 0.00000 0.06187 0.06202 -1.17201 D42 1.51151 0.00298 0.00000 0.05186 0.05189 1.56340 Item Value Threshold Converged? Maximum Force 0.004313 0.000450 NO RMS Force 0.001811 0.000300 NO Maximum Displacement 0.152642 0.001800 NO RMS Displacement 0.030145 0.001200 NO Predicted change in Energy=-2.184136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077718 -0.574442 0.226108 2 6 0 0.073088 0.328547 1.262170 3 6 0 1.185102 0.272941 2.081856 4 6 0 0.909225 -1.568039 3.110228 5 6 0 -0.280686 -2.032248 2.580909 6 6 0 -0.353595 -2.415422 1.254480 7 1 0 -0.965165 -0.557929 -0.377912 8 1 0 -0.815204 0.797633 1.652447 9 1 0 -1.195470 -1.739953 3.069943 10 1 0 0.515595 -2.847954 0.794921 11 1 0 -1.290661 -2.730020 0.835418 12 1 0 0.801707 -0.938676 -0.271602 13 1 0 1.274994 0.945273 2.914062 14 1 0 2.117929 -0.055460 1.662621 15 1 0 1.831817 -1.964738 2.729144 16 1 0 0.949498 -1.226818 4.127392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382590 0.000000 3 C 2.399286 1.382590 0.000000 4 C 3.206156 2.776956 2.126703 0.000000 5 C 2.776956 2.727193 2.776956 1.382590 0.000000 6 C 2.126703 2.776956 3.206156 2.399286 1.382590 7 H 1.073627 2.133935 3.371121 4.086659 3.375908 8 H 2.112089 1.077692 2.112089 3.270349 3.025884 9 H 3.270349 3.025884 3.270349 2.112089 1.077692 10 H 2.417525 3.241033 3.441574 2.674654 2.118773 11 H 2.547352 3.375908 4.086659 3.371121 2.133935 12 H 1.074137 2.118773 2.674654 3.441574 3.241033 13 H 3.371121 2.133935 1.073627 2.547352 3.375908 14 H 2.674654 2.118773 1.074137 2.417525 3.241033 15 H 3.441574 3.241033 2.417525 1.074137 2.118773 16 H 4.086659 3.375908 2.547352 1.073627 2.133935 6 7 8 9 10 6 C 0.000000 7 H 2.547352 0.000000 8 H 3.270349 2.445893 0.000000 9 H 2.112089 3.652112 2.931422 0.000000 10 H 1.074137 2.968570 3.974504 3.054691 0.000000 11 H 1.073627 2.509202 3.652112 2.445893 1.810555 12 H 2.417525 1.810555 3.054691 3.974504 2.205601 13 H 4.086659 4.256174 2.445893 3.652112 4.410898 14 H 3.441574 3.731182 3.054691 3.974504 3.334427 15 H 2.674654 4.410898 3.974504 3.054691 2.500746 16 H 3.371121 4.940761 3.652112 2.445893 3.731182 11 12 13 14 15 11 H 0.000000 12 H 2.968570 0.000000 13 H 4.940761 3.731182 0.000000 14 H 4.410898 2.500746 1.810555 0.000000 15 H 3.731182 3.334427 2.968570 2.205601 0.000000 16 H 4.256174 4.410898 2.509202 2.968570 1.810555 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 1.199643 1.063351 0.185413 2 6 0 0.000000 1.363596 -0.432862 3 6 0 -1.199643 1.063351 0.185413 4 6 0 -1.199643 -1.063351 0.185413 5 6 0 0.000000 -1.363596 -0.432862 6 6 0 1.199643 -1.063351 0.185413 7 1 0 2.128087 1.254601 -0.318662 8 1 0 0.000000 1.465711 -1.505706 9 1 0 0.000000 -1.465711 -1.505706 10 1 0 1.250373 -1.102800 1.257626 11 1 0 2.128087 -1.254601 -0.318662 12 1 0 1.250373 1.102800 1.257626 13 1 0 -2.128087 1.254601 -0.318662 14 1 0 -1.250373 1.102800 1.257626 15 1 0 -1.250373 -1.102800 1.257626 16 1 0 -2.128087 -1.254601 -0.318662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5474810 3.8293919 2.4283463 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8252345930 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4900145. SCF Done: E(RHF) = -231.601828880 A.U. after 12 cycles Convg = 0.2534D-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 -0.002339207 0.001282485 0.001412127 2 6 0.004166707 -0.000339256 -0.002680494 3 6 -0.002669715 0.001060706 0.000926437 4 6 -0.002701860 0.000846193 0.001046264 5 6 0.003766392 -0.003010633 -0.001188263 6 6 -0.002371352 0.001067972 0.001531954 7 1 -0.000108830 0.000348822 0.000026301 8 1 0.001740838 0.001774893 -0.001995088 9 1 0.001033345 -0.002946341 0.000642194 10 1 -0.000313871 -0.001169271 0.000271177 11 1 -0.000180208 -0.000127498 0.000292373 12 1 -0.000006686 0.000880628 -0.000873897 13 1 -0.000199632 0.000287892 -0.000107135 14 1 0.000381137 0.001140867 -0.000303981 15 1 0.000073952 -0.000909033 0.000841093 16 1 -0.000271010 -0.000188428 0.000158937 ------------------------------------------------------------------- Cartesian Forces: Max 0.004166707 RMS 0.001532851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003718037 RMS 0.001143560 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 --- 0.00591 0.01431 0.01704 0.02018 0.02820 Eigenvalues --- 0.04030 0.04131 0.05270 0.05387 0.06202 Eigenvalues --- 0.06219 0.06417 0.06587 0.06747 0.07197 Eigenvalues --- 0.07905 0.08142 0.08211 0.08306 0.08590 Eigenvalues --- 0.09683 0.09865 0.14726 0.14755 0.15607 Eigenvalues --- 0.15730 0.19030 0.32346 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34501 0.34597 0.38493 0.40403 0.40476 Eigenvalues --- 0.42257 0.571571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00321 0.00000 0.00000 -0.00321 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00321 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00321 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01153 0.00976 -0.00127 0.00000 A5 A6 A7 A8 A9 1 0.00493 -0.00493 -0.00962 0.01153 -0.00976 A10 A11 A12 A13 A14 1 -0.01023 0.01368 0.00127 0.00962 -0.01368 A15 A16 A17 A18 A19 1 0.01023 0.00976 -0.01153 -0.00127 0.00000 A20 A21 A22 A23 A24 1 0.00493 -0.00493 -0.00976 0.01153 0.00127 A25 A26 A27 A28 A29 1 0.00962 0.01023 -0.01368 -0.00962 0.01368 A30 D1 D2 D3 D4 1 -0.01023 -0.08373 -0.08261 -0.09056 -0.08944 D5 D6 D7 D8 D9 1 -0.09796 -0.08373 -0.09056 -0.09684 -0.08261 D10 D11 D12 D13 D14 1 -0.08944 0.20231 0.21028 0.20730 0.20730 D15 D16 D17 D18 D19 1 0.21527 0.21229 0.21028 0.21825 0.21527 D20 D21 D22 D23 D24 1 -0.09796 -0.09684 -0.09056 -0.08944 -0.08373 D25 D26 D27 D28 D29 1 -0.08261 -0.09056 -0.08373 -0.08944 -0.08261 D30 D31 D32 D33 D34 1 -0.09796 -0.09684 0.20231 0.21028 0.20730 D35 D36 D37 D38 D39 1 0.20730 0.21527 0.21229 0.21028 0.21825 D40 D41 D42 1 0.21527 -0.09796 -0.09684 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05353 0.00321 0.00000 0.00591 2 R2 0.00411 0.00000 0.00000 0.01431 3 R3 0.00302 0.00000 -0.00368 0.01704 4 R4 -0.05353 -0.00321 0.00000 0.02018 5 R5 0.00000 0.00000 0.00197 0.02820 6 R6 0.58143 0.00000 0.00000 0.04030 7 R7 -0.00411 0.00000 0.00000 0.04131 8 R8 -0.00302 0.00000 0.00000 0.05270 9 R9 -0.05353 0.00321 0.00000 0.05387 10 R10 -0.00302 0.00000 0.00000 0.06202 11 R11 -0.00411 0.00000 0.00056 0.06219 12 R12 0.05353 -0.00321 0.00000 0.06417 13 R13 0.00000 0.00000 0.00000 0.06587 14 R14 0.00302 0.00000 0.00000 0.06747 15 R15 0.00411 0.00000 -0.00049 0.07197 16 R16 -0.58143 0.00000 0.00000 0.07905 17 A1 -0.04224 -0.01153 0.00000 0.08142 18 A2 -0.01417 0.00976 0.00000 0.08211 19 A3 -0.02067 -0.00127 0.00036 0.08306 20 A4 0.00000 0.00000 0.00000 0.08590 21 A5 -0.00738 0.00493 0.00000 0.09683 22 A6 0.00738 -0.00493 0.00111 0.09865 23 A7 -0.10943 -0.00962 0.00000 0.14726 24 A8 0.04224 0.01153 0.00000 0.14755 25 A9 0.01417 -0.00976 -0.00131 0.15607 26 A10 -0.04149 -0.01023 0.00000 0.15730 27 A11 -0.00221 0.01368 0.00000 0.19030 28 A12 0.02067 0.00127 0.00229 0.32346 29 A13 -0.10943 0.00962 0.00000 0.34436 30 A14 -0.00221 -0.01368 0.00000 0.34436 31 A15 -0.04149 0.01023 0.00000 0.34436 32 A16 0.01417 0.00976 0.00011 0.34437 33 A17 0.04224 -0.01153 0.00000 0.34440 34 A18 0.02067 -0.00127 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00738 0.00493 0.00009 0.34501 37 A21 -0.00738 -0.00493 0.00000 0.34597 38 A22 -0.01417 -0.00976 0.00000 0.38493 39 A23 -0.04224 0.01153 0.00286 0.40403 40 A24 -0.02067 0.00127 0.00000 0.40476 41 A25 0.10943 0.00962 0.00000 0.42257 42 A26 0.04149 0.01023 0.00898 0.57157 43 A27 0.00221 -0.01368 0.000001000.00000 44 A28 0.10943 -0.00962 0.000001000.00000 45 A29 0.00221 0.01368 0.000001000.00000 46 A30 0.04149 -0.01023 0.000001000.00000 47 D1 0.16664 -0.08373 0.000001000.00000 48 D2 0.16497 -0.08261 0.000001000.00000 49 D3 -0.00501 -0.09056 0.000001000.00000 50 D4 -0.00668 -0.08944 0.000001000.00000 51 D5 0.05778 -0.09796 0.000001000.00000 52 D6 0.16664 -0.08373 0.000001000.00000 53 D7 -0.00501 -0.09056 0.000001000.00000 54 D8 0.05611 -0.09684 0.000001000.00000 55 D9 0.16497 -0.08261 0.000001000.00000 56 D10 -0.00668 -0.08944 0.000001000.00000 57 D11 0.00000 0.20231 0.000001000.00000 58 D12 -0.00458 0.21028 0.000001000.00000 59 D13 0.01079 0.20730 0.000001000.00000 60 D14 -0.01079 0.20730 0.000001000.00000 61 D15 -0.01537 0.21527 0.000001000.00000 62 D16 0.00000 0.21229 0.000001000.00000 63 D17 0.00458 0.21028 0.000001000.00000 64 D18 0.00000 0.21825 0.000001000.00000 65 D19 0.01537 0.21527 0.000001000.00000 66 D20 -0.05778 -0.09796 0.000001000.00000 67 D21 -0.05611 -0.09684 0.000001000.00000 68 D22 0.00501 -0.09056 0.000001000.00000 69 D23 0.00668 -0.08944 0.000001000.00000 70 D24 -0.16664 -0.08373 0.000001000.00000 71 D25 -0.16497 -0.08261 0.000001000.00000 72 D26 0.00501 -0.09056 0.000001000.00000 73 D27 -0.16664 -0.08373 0.000001000.00000 74 D28 0.00668 -0.08944 0.000001000.00000 75 D29 -0.16497 -0.08261 0.000001000.00000 76 D30 0.05778 -0.09796 0.000001000.00000 77 D31 0.05611 -0.09684 0.000001000.00000 78 D32 0.00000 0.20231 0.000001000.00000 79 D33 -0.00458 0.21028 0.000001000.00000 80 D34 0.01079 0.20730 0.000001000.00000 81 D35 -0.01079 0.20730 0.000001000.00000 82 D36 -0.01537 0.21527 0.000001000.00000 83 D37 0.00000 0.21229 0.000001000.00000 84 D38 0.00458 0.21028 0.000001000.00000 85 D39 0.00000 0.21825 0.000001000.00000 86 D40 0.01537 0.21527 0.000001000.00000 87 D41 -0.05778 -0.09796 0.000001000.00000 88 D42 -0.05611 -0.09684 0.000001000.00000 RFO step: Lambda0=5.909372607D-03 Lambda=-1.09089470D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02084697 RMS(Int)= 0.00036506 Iteration 2 RMS(Cart)= 0.00049311 RMS(Int)= 0.00012089 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00012089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61272 -0.00099 0.00000 0.00234 0.00232 2.61504 R2 2.02886 0.00008 0.00000 0.00084 0.00084 2.02970 R3 2.02983 0.00010 0.00000 0.00073 0.00086 2.03069 R4 2.61272 -0.00099 0.00000 0.00234 0.00232 2.61504 R5 2.03654 -0.00138 0.00000 -0.00059 -0.00059 2.03596 R6 4.01889 0.00372 0.00000 -0.04051 -0.04050 3.97839 R7 2.02886 0.00008 0.00000 0.00084 0.00084 2.02970 R8 2.02983 0.00010 0.00000 0.00073 0.00086 2.03069 R9 2.61272 -0.00099 0.00000 0.00234 0.00232 2.61504 R10 2.02983 0.00010 0.00000 0.00073 0.00086 2.03069 R11 2.02886 0.00008 0.00000 0.00084 0.00084 2.02970 R12 2.61272 -0.00099 0.00000 0.00234 0.00232 2.61504 R13 2.03654 -0.00138 0.00000 -0.00059 -0.00059 2.03596 R14 2.02983 0.00010 0.00000 0.00073 0.00086 2.03069 R15 2.02886 0.00008 0.00000 0.00084 0.00084 2.02970 R16 4.01889 0.00372 0.00000 -0.04051 -0.04050 3.97839 A1 2.09636 -0.00042 0.00000 -0.00772 -0.00796 2.08841 A2 2.07075 -0.00002 0.00000 -0.00278 -0.00307 2.06769 A3 2.00565 -0.00003 0.00000 -0.00666 -0.00673 1.99893 A4 2.10103 0.00274 0.00000 0.00310 0.00301 2.10403 A5 2.05528 -0.00140 0.00000 -0.00171 -0.00168 2.05360 A6 2.05528 -0.00140 0.00000 -0.00171 -0.00168 2.05360 A7 1.78970 0.00043 0.00000 0.01950 0.01924 1.80894 A8 2.09636 -0.00042 0.00000 -0.00771 -0.00796 2.08841 A9 2.07075 -0.00002 0.00000 -0.00279 -0.00307 2.06769 A10 1.74989 0.00117 0.00000 0.00954 0.00970 1.75958 A11 1.60753 -0.00066 0.00000 0.00523 0.00526 1.61279 A12 2.00565 -0.00003 0.00000 -0.00666 -0.00673 1.99893 A13 1.78970 0.00043 0.00000 0.01951 0.01924 1.80894 A14 1.60753 -0.00066 0.00000 0.00522 0.00526 1.61279 A15 1.74989 0.00117 0.00000 0.00954 0.00970 1.75958 A16 2.07075 -0.00002 0.00000 -0.00278 -0.00307 2.06769 A17 2.09636 -0.00042 0.00000 -0.00772 -0.00796 2.08841 A18 2.00565 -0.00003 0.00000 -0.00666 -0.00673 1.99893 A19 2.10103 0.00274 0.00000 0.00310 0.00301 2.10403 A20 2.05528 -0.00140 0.00000 -0.00171 -0.00168 2.05360 A21 2.05528 -0.00140 0.00000 -0.00171 -0.00168 2.05360 A22 2.07075 -0.00002 0.00000 -0.00279 -0.00307 2.06769 A23 2.09636 -0.00042 0.00000 -0.00771 -0.00796 2.08841 A24 2.00565 -0.00003 0.00000 -0.00666 -0.00673 1.99893 A25 1.78970 0.00043 0.00000 0.01951 0.01924 1.80894 A26 1.74989 0.00117 0.00000 0.00954 0.00970 1.75958 A27 1.60753 -0.00066 0.00000 0.00522 0.00526 1.61279 A28 1.78970 0.00043 0.00000 0.01950 0.01924 1.80894 A29 1.60753 -0.00066 0.00000 0.00523 0.00526 1.61279 A30 1.74989 0.00117 0.00000 0.00954 0.00970 1.75958 D1 3.08971 -0.00063 0.00000 -0.01834 -0.01853 3.07119 D2 0.35430 -0.00010 0.00000 -0.01704 -0.01715 0.33715 D3 -0.56393 -0.00165 0.00000 -0.05714 -0.05701 -0.62094 D4 2.98385 -0.00112 0.00000 -0.05584 -0.05563 2.92821 D5 -1.17201 0.00219 0.00000 0.04025 0.04037 -1.13164 D6 -3.08971 0.00063 0.00000 0.01828 0.01853 -3.07119 D7 0.56393 0.00165 0.00000 0.05708 0.05701 0.62094 D8 1.56340 0.00166 0.00000 0.03895 0.03899 1.60239 D9 -0.35430 0.00010 0.00000 0.01698 0.01715 -0.33715 D10 -2.98385 0.00112 0.00000 0.05578 0.05563 -2.92821 D11 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 D12 2.09395 -0.00013 0.00000 0.00196 0.00180 2.09575 D13 -2.16832 -0.00016 0.00000 -0.00249 -0.00263 -2.17095 D14 2.16832 0.00016 0.00000 0.00264 0.00263 2.17095 D15 -2.02091 0.00002 0.00000 0.00453 0.00443 -2.01649 D16 0.00000 0.00000 0.00000 0.00008 0.00000 0.00000 D17 -2.09395 0.00013 0.00000 -0.00181 -0.00180 -2.09575 D18 0.00000 0.00000 0.00000 0.00008 0.00000 0.00000 D19 2.02091 -0.00002 0.00000 -0.00437 -0.00443 2.01649 D20 1.17201 -0.00219 0.00000 -0.04032 -0.04037 1.13164 D21 -1.56340 -0.00166 0.00000 -0.03902 -0.03899 -1.60239 D22 -0.56393 -0.00165 0.00000 -0.05714 -0.05701 -0.62094 D23 2.98385 -0.00112 0.00000 -0.05584 -0.05563 2.92821 D24 3.08971 -0.00063 0.00000 -0.01834 -0.01853 3.07119 D25 0.35430 -0.00010 0.00000 -0.01704 -0.01715 0.33715 D26 0.56393 0.00165 0.00000 0.05708 0.05701 0.62094 D27 -3.08971 0.00063 0.00000 0.01828 0.01853 -3.07119 D28 -2.98385 0.00112 0.00000 0.05578 0.05563 -2.92821 D29 -0.35430 0.00010 0.00000 0.01698 0.01715 -0.33715 D30 1.17201 -0.00219 0.00000 -0.04032 -0.04037 1.13164 D31 -1.56340 -0.00166 0.00000 -0.03902 -0.03899 -1.60239 D32 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 D33 -2.09395 0.00013 0.00000 -0.00181 -0.00180 -2.09575 D34 2.16832 0.00016 0.00000 0.00264 0.00263 2.17095 D35 -2.16832 -0.00016 0.00000 -0.00249 -0.00263 -2.17095 D36 2.02091 -0.00002 0.00000 -0.00437 -0.00443 2.01649 D37 0.00000 0.00000 0.00000 0.00008 0.00000 0.00000 D38 2.09395 -0.00013 0.00000 0.00196 0.00180 2.09575 D39 0.00000 0.00000 0.00000 0.00008 0.00000 0.00000 D40 -2.02091 0.00002 0.00000 0.00453 0.00443 -2.01649 D41 -1.17201 0.00219 0.00000 0.04025 0.04037 -1.13164 D42 1.56340 0.00166 0.00000 0.03895 0.03899 1.60239 Item Value Threshold Converged? Maximum Force 0.003718 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.111098 0.001800 NO RMS Displacement 0.020857 0.001200 NO Predicted change in Energy=-5.707382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082439 -0.583518 0.230752 2 6 0 0.085291 0.337644 1.249712 3 6 0 1.182590 0.265348 2.089747 4 6 0 0.909493 -1.557082 3.107756 5 6 0 -0.272499 -2.049954 2.583424 6 6 0 -0.355537 -2.405948 1.248761 7 1 0 -0.971294 -0.553879 -0.371485 8 1 0 -0.792454 0.843855 1.615860 9 1 0 -1.188457 -1.798743 3.092015 10 1 0 0.505583 -2.847875 0.781941 11 1 0 -1.296686 -2.725282 0.841460 12 1 0 0.790386 -0.947333 -0.279702 13 1 0 1.265522 0.947079 2.915576 14 1 0 2.122693 -0.053323 1.678160 15 1 0 1.837891 -1.953865 2.739802 16 1 0 0.940130 -1.224324 4.128522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383818 0.000000 3 C 2.403484 1.383818 0.000000 4 C 3.195139 2.778781 2.105273 0.000000 5 C 2.778781 2.758157 2.778781 1.383818 0.000000 6 C 2.105273 2.778781 3.195139 2.403484 1.383818 7 H 1.074071 2.130602 3.371648 4.080306 3.384973 8 H 2.111881 1.077381 2.111881 3.299527 3.095265 9 H 3.299527 3.095265 3.299527 2.111881 1.077381 10 H 2.403517 3.246997 3.443959 2.690485 2.118356 11 H 2.536634 3.384973 4.080306 3.371648 2.130602 12 H 1.074592 2.118356 2.690485 3.443959 3.246997 13 H 3.371648 2.130602 1.074071 2.536634 3.384973 14 H 2.690485 2.118356 1.074592 2.403517 3.246997 15 H 3.443959 3.246997 2.403517 1.074592 2.118356 16 H 4.080306 3.384973 2.536634 1.074071 2.130602 6 7 8 9 10 6 C 0.000000 7 H 2.536634 0.000000 8 H 3.299527 2.436224 0.000000 9 H 2.111881 3.686825 3.052733 0.000000 10 H 1.074592 2.962090 4.001149 3.050720 0.000000 11 H 1.074071 2.508407 3.686825 2.436224 1.807414 12 H 2.403517 1.807414 3.050720 4.001149 2.195509 13 H 4.080306 4.249823 2.436224 3.686825 4.419455 14 H 3.443959 3.744911 3.050720 4.001149 3.350788 15 H 2.690485 4.419455 4.001149 3.050720 2.531308 16 H 3.371648 4.934886 3.686825 2.436224 3.744911 11 12 13 14 15 11 H 0.000000 12 H 2.962090 0.000000 13 H 4.934886 3.744911 0.000000 14 H 4.419455 2.531308 1.807414 0.000000 15 H 3.744911 3.350788 2.962090 2.195509 0.000000 16 H 4.249823 4.419455 2.508407 2.962090 1.807414 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 1.201742 1.052637 0.181284 2 6 0 0.000000 1.379078 -0.422209 3 6 0 -1.201742 1.052637 0.181284 4 6 0 -1.201742 -1.052637 0.181284 5 6 0 0.000000 -1.379078 -0.422209 6 6 0 1.201742 -1.052637 0.181284 7 1 0 2.124911 1.254203 -0.329362 8 1 0 0.000000 1.526366 -1.489475 9 1 0 0.000000 -1.526366 -1.489475 10 1 0 1.265654 -1.097754 1.253025 11 1 0 2.124911 -1.254203 -0.329362 12 1 0 1.265654 1.097754 1.253025 13 1 0 -2.124911 1.254203 -0.329362 14 1 0 -1.265654 1.097754 1.253025 15 1 0 -1.265654 -1.097754 1.253025 16 1 0 -2.124911 -1.254203 -0.329362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5501381 3.8340268 2.4214776 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7901880703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4900145. SCF Done: E(RHF) = -231.602458717 A.U. after 10 cycles Convg = 0.2002D-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 -0.001021369 0.002878473 -0.000791143 2 6 0.001786168 -0.001627402 -0.000472357 3 6 -0.000881500 0.002972329 -0.000585601 4 6 -0.001592840 -0.001774578 0.002066021 5 6 0.002032287 0.000014993 -0.001389799 6 6 -0.001732709 -0.001868434 0.001860480 7 1 -0.000040916 0.000271615 -0.000071721 8 1 0.001023491 0.000407059 -0.000882350 9 1 0.000786932 -0.001171542 -0.000000544 10 1 -0.000066787 0.000027561 -0.000117461 11 1 -0.000109537 -0.000186308 0.000184075 12 1 -0.000085465 -0.000097081 -0.000047836 13 1 -0.000060833 0.000258250 -0.000100990 14 1 0.000036927 -0.000014952 0.000132023 15 1 0.000055605 0.000109690 0.000062398 16 1 -0.000129454 -0.000199673 0.000154806 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972329 RMS 0.001083251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002915896 RMS 0.000716017 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 --- 0.00588 0.01393 0.01681 0.02014 0.02948 Eigenvalues --- 0.03994 0.04177 0.05304 0.05345 0.06068 Eigenvalues --- 0.06198 0.06454 0.06648 0.06770 0.07177 Eigenvalues --- 0.07887 0.08195 0.08261 0.08365 0.08623 Eigenvalues --- 0.09859 0.09980 0.14728 0.14762 0.15656 Eigenvalues --- 0.16007 0.19199 0.32247 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34501 0.34597 0.38514 0.40307 0.40532 Eigenvalues --- 0.42195 0.566341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00310 0.00000 0.00000 -0.00310 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00310 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00310 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01107 0.00931 -0.00125 0.00000 A5 A6 A7 A8 A9 1 0.00494 -0.00494 -0.00913 0.01107 -0.00931 A10 A11 A12 A13 A14 1 -0.00999 0.01345 0.00125 0.00913 -0.01345 A15 A16 A17 A18 A19 1 0.00999 0.00931 -0.01107 -0.00125 0.00000 A20 A21 A22 A23 A24 1 0.00494 -0.00494 -0.00931 0.01107 0.00125 A25 A26 A27 A28 A29 1 0.00913 0.00999 -0.01345 -0.00913 0.01345 A30 D1 D2 D3 D4 1 -0.00999 -0.08417 -0.08305 -0.09040 -0.08929 D5 D6 D7 D8 D9 1 -0.09773 -0.08417 -0.09040 -0.09662 -0.08305 D10 D11 D12 D13 D14 1 -0.08929 0.20317 0.21054 0.20751 0.20751 D15 D16 D17 D18 D19 1 0.21488 0.21185 0.21054 0.21790 0.21488 D20 D21 D22 D23 D24 1 -0.09773 -0.09662 -0.09040 -0.08929 -0.08417 D25 D26 D27 D28 D29 1 -0.08305 -0.09040 -0.08417 -0.08929 -0.08305 D30 D31 D32 D33 D34 1 -0.09773 -0.09662 0.20317 0.21054 0.20751 D35 D36 D37 D38 D39 1 0.20751 0.21488 0.21185 0.21054 0.21790 D40 D41 D42 1 0.21488 -0.09773 -0.09662 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05329 0.00310 0.00000 0.00588 2 R2 0.00411 0.00000 0.00000 0.01393 3 R3 0.00302 0.00000 -0.00071 0.01681 4 R4 -0.05329 -0.00310 0.00000 0.02014 5 R5 0.00000 0.00000 0.00001 0.02948 6 R6 0.58235 0.00000 0.00000 0.03994 7 R7 -0.00411 0.00000 0.00000 0.04177 8 R8 -0.00302 0.00000 0.00000 0.05304 9 R9 -0.05329 0.00310 0.00000 0.05345 10 R10 -0.00302 0.00000 0.00015 0.06068 11 R11 -0.00411 0.00000 0.00000 0.06198 12 R12 0.05329 -0.00310 0.00000 0.06454 13 R13 0.00000 0.00000 0.00000 0.06648 14 R14 0.00302 0.00000 0.00000 0.06770 15 R15 0.00411 0.00000 0.00015 0.07177 16 R16 -0.58235 0.00000 0.00000 0.07887 17 A1 -0.04496 -0.01107 0.00000 0.08195 18 A2 -0.01626 0.00931 0.00000 0.08261 19 A3 -0.02199 -0.00125 0.00044 0.08365 20 A4 0.00000 0.00000 0.00000 0.08623 21 A5 -0.00688 0.00494 0.00000 0.09859 22 A6 0.00688 -0.00494 0.00021 0.09980 23 A7 -0.10963 -0.00913 0.00000 0.14728 24 A8 0.04496 0.01107 0.00000 0.14762 25 A9 0.01626 -0.00931 -0.00016 0.15656 26 A10 -0.04257 -0.00999 0.00000 0.16007 27 A11 -0.00170 0.01345 0.00000 0.19199 28 A12 0.02199 0.00125 0.00185 0.32247 29 A13 -0.10963 0.00913 0.00000 0.34436 30 A14 -0.00170 -0.01345 0.00000 0.34436 31 A15 -0.04257 0.00999 0.00000 0.34436 32 A16 0.01626 0.00931 -0.00010 0.34437 33 A17 0.04496 -0.01107 0.00000 0.34440 34 A18 0.02199 -0.00125 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00688 0.00494 0.00003 0.34501 37 A21 -0.00688 -0.00494 0.00000 0.34597 38 A22 -0.01626 -0.00931 0.00000 0.38514 39 A23 -0.04496 0.01107 0.00239 0.40307 40 A24 -0.02199 0.00125 0.00000 0.40532 41 A25 0.10963 0.00913 0.00000 0.42195 42 A26 0.04257 0.00999 0.00593 0.56634 43 A27 0.00170 -0.01345 0.000001000.00000 44 A28 0.10963 -0.00913 0.000001000.00000 45 A29 0.00170 0.01345 0.000001000.00000 46 A30 0.04257 -0.00999 0.000001000.00000 47 D1 0.16535 -0.08417 0.000001000.00000 48 D2 0.16379 -0.08305 0.000001000.00000 49 D3 -0.00508 -0.09040 0.000001000.00000 50 D4 -0.00664 -0.08929 0.000001000.00000 51 D5 0.05666 -0.09773 0.000001000.00000 52 D6 0.16535 -0.08417 0.000001000.00000 53 D7 -0.00508 -0.09040 0.000001000.00000 54 D8 0.05510 -0.09662 0.000001000.00000 55 D9 0.16379 -0.08305 0.000001000.00000 56 D10 -0.00664 -0.08929 0.000001000.00000 57 D11 0.00000 0.20317 0.000001000.00000 58 D12 -0.00425 0.21054 0.000001000.00000 59 D13 0.01208 0.20751 0.000001000.00000 60 D14 -0.01208 0.20751 0.000001000.00000 61 D15 -0.01633 0.21488 0.000001000.00000 62 D16 0.00000 0.21185 0.000001000.00000 63 D17 0.00425 0.21054 0.000001000.00000 64 D18 0.00000 0.21790 0.000001000.00000 65 D19 0.01633 0.21488 0.000001000.00000 66 D20 -0.05666 -0.09773 0.000001000.00000 67 D21 -0.05510 -0.09662 0.000001000.00000 68 D22 0.00508 -0.09040 0.000001000.00000 69 D23 0.00664 -0.08929 0.000001000.00000 70 D24 -0.16535 -0.08417 0.000001000.00000 71 D25 -0.16379 -0.08305 0.000001000.00000 72 D26 0.00508 -0.09040 0.000001000.00000 73 D27 -0.16535 -0.08417 0.000001000.00000 74 D28 0.00664 -0.08929 0.000001000.00000 75 D29 -0.16379 -0.08305 0.000001000.00000 76 D30 0.05666 -0.09773 0.000001000.00000 77 D31 0.05510 -0.09662 0.000001000.00000 78 D32 0.00000 0.20317 0.000001000.00000 79 D33 -0.00425 0.21054 0.000001000.00000 80 D34 0.01208 0.20751 0.000001000.00000 81 D35 -0.01208 0.20751 0.000001000.00000 82 D36 -0.01633 0.21488 0.000001000.00000 83 D37 0.00000 0.21185 0.000001000.00000 84 D38 0.00425 0.21054 0.000001000.00000 85 D39 0.00000 0.21790 0.000001000.00000 86 D40 0.01633 0.21488 0.000001000.00000 87 D41 -0.05666 -0.09773 0.000001000.00000 88 D42 -0.05510 -0.09662 0.000001000.00000 RFO step: Lambda0=5.880574161D-03 Lambda=-1.20179509D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00567362 RMS(Int)= 0.00002248 Iteration 2 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61504 -0.00053 0.00000 0.00045 0.00045 2.61549 R2 2.02970 0.00008 0.00000 0.00032 0.00032 2.03002 R3 2.03069 -0.00001 0.00000 0.00005 -0.00001 2.03068 R4 2.61504 -0.00053 0.00000 0.00045 0.00045 2.61549 R5 2.03596 -0.00094 0.00000 -0.00063 -0.00063 2.03532 R6 3.97839 0.00292 0.00000 -0.00001 -0.00002 3.97837 R7 2.02970 0.00008 0.00000 0.00032 0.00032 2.03002 R8 2.03069 -0.00001 0.00000 0.00005 -0.00001 2.03068 R9 2.61504 -0.00053 0.00000 0.00045 0.00045 2.61549 R10 2.03069 -0.00001 0.00000 0.00005 -0.00001 2.03068 R11 2.02970 0.00008 0.00000 0.00032 0.00032 2.03002 R12 2.61504 -0.00053 0.00000 0.00045 0.00045 2.61549 R13 2.03596 -0.00094 0.00000 -0.00063 -0.00063 2.03532 R14 2.03069 -0.00001 0.00000 0.00005 -0.00001 2.03068 R15 2.02970 0.00008 0.00000 0.00032 0.00032 2.03002 R16 3.97839 0.00292 0.00000 -0.00001 -0.00002 3.97837 A1 2.08841 -0.00017 0.00000 -0.00135 -0.00135 2.08706 A2 2.06769 0.00014 0.00000 0.00108 0.00111 2.06880 A3 1.99893 0.00000 0.00000 -0.00101 -0.00106 1.99786 A4 2.10403 0.00227 0.00000 0.00521 0.00518 2.10921 A5 2.05360 -0.00109 0.00000 -0.00148 -0.00147 2.05213 A6 2.05360 -0.00109 0.00000 -0.00147 -0.00147 2.05213 A7 1.80894 -0.00017 0.00000 0.00160 0.00159 1.81053 A8 2.08841 -0.00017 0.00000 -0.00135 -0.00135 2.08706 A9 2.06769 0.00014 0.00000 0.00108 0.00111 2.06880 A10 1.75958 0.00075 0.00000 0.00164 0.00166 1.76124 A11 1.61279 -0.00052 0.00000 -0.00086 -0.00084 1.61195 A12 1.99893 0.00000 0.00000 -0.00101 -0.00106 1.99786 A13 1.80894 -0.00017 0.00000 0.00160 0.00159 1.81053 A14 1.61279 -0.00052 0.00000 -0.00086 -0.00084 1.61195 A15 1.75958 0.00075 0.00000 0.00164 0.00166 1.76124 A16 2.06769 0.00014 0.00000 0.00108 0.00111 2.06880 A17 2.08841 -0.00017 0.00000 -0.00135 -0.00135 2.08706 A18 1.99893 0.00000 0.00000 -0.00101 -0.00106 1.99786 A19 2.10403 0.00227 0.00000 0.00521 0.00518 2.10921 A20 2.05360 -0.00109 0.00000 -0.00148 -0.00147 2.05213 A21 2.05360 -0.00109 0.00000 -0.00147 -0.00147 2.05213 A22 2.06769 0.00014 0.00000 0.00108 0.00111 2.06880 A23 2.08841 -0.00017 0.00000 -0.00135 -0.00135 2.08706 A24 1.99893 0.00000 0.00000 -0.00101 -0.00106 1.99786 A25 1.80894 -0.00017 0.00000 0.00160 0.00159 1.81053 A26 1.75958 0.00075 0.00000 0.00164 0.00166 1.76124 A27 1.61279 -0.00052 0.00000 -0.00086 -0.00084 1.61195 A28 1.80894 -0.00017 0.00000 0.00160 0.00159 1.81053 A29 1.61279 -0.00052 0.00000 -0.00086 -0.00084 1.61195 A30 1.75958 0.00075 0.00000 0.00164 0.00166 1.76124 D1 3.07119 -0.00015 0.00000 -0.00358 -0.00358 3.06761 D2 0.33715 -0.00013 0.00000 -0.00929 -0.00929 0.32786 D3 -0.62094 -0.00021 0.00000 -0.00641 -0.00644 -0.62738 D4 2.92821 -0.00018 0.00000 -0.01211 -0.01215 2.91606 D5 -1.13164 0.00088 0.00000 0.00613 0.00611 -1.12553 D6 -3.07119 0.00015 0.00000 0.00361 0.00358 -3.06761 D7 0.62094 0.00021 0.00000 0.00643 0.00644 0.62738 D8 1.60239 0.00085 0.00000 0.01184 0.01182 1.61422 D9 -0.33715 0.00013 0.00000 0.00931 0.00929 -0.32786 D10 -2.92821 0.00018 0.00000 0.01214 0.01215 -2.91606 D11 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 D12 2.09575 -0.00004 0.00000 0.00114 0.00121 2.09696 D13 -2.17095 -0.00006 0.00000 0.00013 0.00015 -2.17080 D14 2.17095 0.00006 0.00000 -0.00019 -0.00015 2.17080 D15 -2.01649 0.00002 0.00000 0.00098 0.00106 -2.01543 D16 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 D17 -2.09575 0.00004 0.00000 -0.00120 -0.00121 -2.09696 D18 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 D19 2.01649 -0.00002 0.00000 -0.00105 -0.00106 2.01543 D20 1.13164 -0.00088 0.00000 -0.00610 -0.00611 1.12553 D21 -1.60239 -0.00085 0.00000 -0.01181 -0.01182 -1.61422 D22 -0.62094 -0.00021 0.00000 -0.00641 -0.00644 -0.62738 D23 2.92821 -0.00018 0.00000 -0.01211 -0.01215 2.91606 D24 3.07119 -0.00015 0.00000 -0.00358 -0.00358 3.06761 D25 0.33715 -0.00013 0.00000 -0.00929 -0.00929 0.32786 D26 0.62094 0.00021 0.00000 0.00643 0.00644 0.62738 D27 -3.07119 0.00015 0.00000 0.00361 0.00358 -3.06761 D28 -2.92821 0.00018 0.00000 0.01214 0.01215 -2.91606 D29 -0.33715 0.00013 0.00000 0.00931 0.00929 -0.32786 D30 1.13164 -0.00088 0.00000 -0.00610 -0.00611 1.12553 D31 -1.60239 -0.00085 0.00000 -0.01181 -0.01182 -1.61422 D32 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 D33 -2.09575 0.00004 0.00000 -0.00120 -0.00121 -2.09696 D34 2.17095 0.00006 0.00000 -0.00019 -0.00015 2.17080 D35 -2.17095 -0.00006 0.00000 0.00013 0.00015 -2.17080 D36 2.01649 -0.00002 0.00000 -0.00105 -0.00106 2.01543 D37 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 D38 2.09575 -0.00004 0.00000 0.00114 0.00121 2.09696 D39 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 D40 -2.01649 0.00002 0.00000 0.00098 0.00106 -2.01543 D41 -1.13164 0.00088 0.00000 0.00613 0.00611 -1.12553 D42 1.60239 0.00085 0.00000 0.01184 0.01182 1.61422 Item Value Threshold Converged? Maximum Force 0.002916 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.026259 0.001800 NO RMS Displacement 0.005673 0.001200 NO Predicted change in Energy=-6.024680D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083856 -0.584064 0.229405 2 6 0 0.089067 0.338058 1.246953 3 6 0 1.183258 0.266200 2.091463 4 6 0 0.910162 -1.556221 3.109467 5 6 0 -0.269289 -2.053319 2.582776 6 6 0 -0.356952 -2.406485 1.247409 7 1 0 -0.974286 -0.550897 -0.370618 8 1 0 -0.785552 0.853404 1.606802 9 1 0 -1.185067 -1.812639 3.096054 10 1 0 0.501260 -2.849388 0.776187 11 1 0 -1.300138 -2.725371 0.844044 12 1 0 0.785827 -0.950425 -0.284574 13 1 0 1.262373 0.949956 2.916212 14 1 0 2.125776 -0.051286 1.684518 15 1 0 1.841210 -1.950249 2.745279 16 1 0 0.936520 -1.224519 4.130874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384057 0.000000 3 C 2.407443 1.384057 0.000000 4 C 3.198111 2.780548 2.105263 0.000000 5 C 2.780548 2.762522 2.780548 1.384057 0.000000 6 C 2.105263 2.780548 3.198111 2.407443 1.384057 7 H 1.074241 2.130139 3.374090 4.083235 3.387747 8 H 2.110904 1.077047 2.110904 3.307528 3.109355 9 H 3.307528 3.109355 3.307528 2.110904 1.077047 10 H 2.402712 3.248283 3.449922 2.698829 2.119254 11 H 2.538173 3.387747 4.083235 3.374090 2.130139 12 H 1.074589 2.119254 2.698829 3.449922 3.248283 13 H 3.374090 2.130139 1.074241 2.538173 3.387747 14 H 2.698829 2.119254 1.074589 2.402712 3.248283 15 H 3.449922 3.248283 2.402712 1.074589 2.119254 16 H 4.083235 3.387747 2.538173 1.074241 2.130139 6 7 8 9 10 6 C 0.000000 7 H 2.538173 0.000000 8 H 3.307528 2.432668 0.000000 9 H 2.110904 3.695164 3.079816 0.000000 10 H 1.074589 2.962341 4.007054 3.049645 0.000000 11 H 1.074241 2.511956 3.695164 2.432668 1.806937 12 H 2.402712 1.806937 3.049645 4.007054 2.193685 13 H 4.083235 4.249524 2.432668 3.695164 4.426513 14 H 3.449922 3.752809 3.049645 4.007054 3.360579 15 H 2.698829 4.426513 4.007054 3.049645 2.545828 16 H 3.374090 4.936433 3.695164 2.432668 3.752809 11 12 13 14 15 11 H 0.000000 12 H 2.962341 0.000000 13 H 4.936433 3.752809 0.000000 14 H 4.426513 2.545828 1.806937 0.000000 15 H 3.752809 3.360579 2.962341 2.193685 0.000000 16 H 4.249524 4.426513 2.511956 2.962341 1.806937 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 1.203722 1.052631 0.180126 2 6 0 0.000000 1.381261 -0.418766 3 6 0 -1.203722 1.052631 0.180126 4 6 0 -1.203722 -1.052631 0.180126 5 6 0 0.000000 -1.381261 -0.418766 6 6 0 1.203722 -1.052631 0.180126 7 1 0 2.124762 1.255978 -0.334003 8 1 0 0.000000 1.539908 -1.484064 9 1 0 0.000000 -1.539908 -1.484064 10 1 0 1.272914 -1.096842 1.251574 11 1 0 2.124762 -1.255978 -0.334003 12 1 0 1.272914 1.096842 1.251574 13 1 0 -2.124762 1.255978 -0.334003 14 1 0 -1.272914 1.096842 1.251574 15 1 0 -1.272914 -1.096842 1.251574 16 1 0 -2.124762 -1.255978 -0.334003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5429285 3.8307248 2.4152524 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6590397747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (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= 4900145. SCF Done: E(RHF) = -231.602553022 A.U. after 9 cycles Convg = 0.4034D-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 -0.000520307 0.002953736 -0.000660905 2 6 0.001466210 -0.001248990 -0.000427422 3 6 -0.000792071 0.002771376 -0.001060270 4 6 -0.001520839 -0.002091827 0.001656316 5 6 0.001643748 -0.000064245 -0.001089220 6 6 -0.001249074 -0.001909467 0.002055681 7 1 0.000047633 0.000305983 -0.000008262 8 1 0.000637122 0.000130161 -0.000492991 9 1 0.000524600 -0.000620718 -0.000073550 10 1 0.000045465 0.000218283 -0.000117298 11 1 -0.000023726 -0.000170208 0.000257738 12 1 -0.000019804 -0.000217267 0.000126001 13 1 -0.000085790 0.000216453 -0.000204330 14 1 -0.000030644 -0.000224542 0.000110070 15 1 0.000034624 0.000211009 -0.000133229 16 1 -0.000157149 -0.000259738 0.000061670 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953736 RMS 0.000994597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002707162 RMS 0.000582286 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 --- 0.00588 0.01389 0.01745 0.02008 0.03262 Eigenvalues --- 0.03994 0.04165 0.05306 0.05338 0.06040 Eigenvalues --- 0.06199 0.06451 0.06658 0.06772 0.07163 Eigenvalues --- 0.07881 0.08200 0.08269 0.08284 0.08635 Eigenvalues --- 0.09874 0.09976 0.14771 0.14804 0.15798 Eigenvalues --- 0.16026 0.19241 0.31573 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34440 0.34440 Eigenvalues --- 0.34502 0.34597 0.38517 0.39730 0.40555 Eigenvalues --- 0.42193 0.524091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00307 0.00000 0.00000 -0.00307 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00307 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00307 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01101 0.00929 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00485 -0.00485 -0.00900 0.01101 -0.00929 A10 A11 A12 A13 A14 1 -0.00999 0.01344 0.00123 0.00900 -0.01344 A15 A16 A17 A18 A19 1 0.00999 0.00929 -0.01101 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00485 -0.00485 -0.00929 0.01101 0.00123 A25 A26 A27 A28 A29 1 0.00900 0.00999 -0.01344 -0.00900 0.01344 A30 D1 D2 D3 D4 1 -0.00999 -0.08426 -0.08318 -0.09034 -0.08927 D5 D6 D7 D8 D9 1 -0.09773 -0.08426 -0.09034 -0.09665 -0.08318 D10 D11 D12 D13 D14 1 -0.08927 0.20324 0.21054 0.20752 0.20752 D15 D16 D17 D18 D19 1 0.21483 0.21180 0.21054 0.21785 0.21483 D20 D21 D22 D23 D24 1 -0.09773 -0.09665 -0.09034 -0.08927 -0.08426 D25 D26 D27 D28 D29 1 -0.08318 -0.09034 -0.08426 -0.08927 -0.08318 D30 D31 D32 D33 D34 1 -0.09773 -0.09665 0.20324 0.21054 0.20752 D35 D36 D37 D38 D39 1 0.20752 0.21483 0.21180 0.21054 0.21785 D40 D41 D42 1 0.21483 -0.09773 -0.09665 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05323 0.00307 0.00000 0.00588 2 R2 0.00411 0.00000 0.00000 0.01389 3 R3 0.00302 0.00000 -0.00136 0.01745 4 R4 -0.05323 -0.00307 0.00000 0.02008 5 R5 0.00000 0.00000 -0.00043 0.03262 6 R6 0.58265 0.00000 0.00000 0.03994 7 R7 -0.00411 0.00000 0.00000 0.04165 8 R8 -0.00302 0.00000 0.00000 0.05306 9 R9 -0.05323 0.00307 0.00000 0.05338 10 R10 -0.00302 0.00000 0.00014 0.06040 11 R11 -0.00411 0.00000 0.00000 0.06199 12 R12 0.05323 -0.00307 0.00000 0.06451 13 R13 0.00000 0.00000 0.00000 0.06658 14 R14 0.00302 0.00000 0.00000 0.06772 15 R15 0.00411 0.00000 0.00013 0.07163 16 R16 -0.58265 0.00000 0.00000 0.07881 17 A1 -0.04523 -0.01101 0.00000 0.08200 18 A2 -0.01636 0.00929 0.00000 0.08269 19 A3 -0.02204 -0.00123 0.00037 0.08284 20 A4 0.00000 0.00000 0.00000 0.08635 21 A5 -0.00676 0.00485 0.00000 0.09874 22 A6 0.00676 -0.00485 0.00030 0.09976 23 A7 -0.10969 -0.00900 0.00000 0.14771 24 A8 0.04523 0.01101 0.00000 0.14804 25 A9 0.01636 -0.00929 -0.00086 0.15798 26 A10 -0.04291 -0.00999 0.00000 0.16026 27 A11 -0.00132 0.01344 0.00000 0.19241 28 A12 0.02204 0.00123 0.00167 0.31573 29 A13 -0.10969 0.00900 0.00000 0.34436 30 A14 -0.00132 -0.01344 0.00000 0.34436 31 A15 -0.04291 0.00999 0.00000 0.34436 32 A16 0.01636 0.00929 0.00003 0.34438 33 A17 0.04523 -0.01101 0.00000 0.34440 34 A18 0.02204 -0.00123 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00676 0.00485 -0.00006 0.34502 37 A21 -0.00676 -0.00485 0.00000 0.34597 38 A22 -0.01636 -0.00929 0.00000 0.38517 39 A23 -0.04523 0.01101 -0.00135 0.39730 40 A24 -0.02204 0.00123 0.00000 0.40555 41 A25 0.10969 0.00900 0.00000 0.42193 42 A26 0.04291 0.00999 -0.00471 0.52409 43 A27 0.00132 -0.01344 0.000001000.00000 44 A28 0.10969 -0.00900 0.000001000.00000 45 A29 0.00132 0.01344 0.000001000.00000 46 A30 0.04291 -0.00999 0.000001000.00000 47 D1 0.16510 -0.08426 0.000001000.00000 48 D2 0.16360 -0.08318 0.000001000.00000 49 D3 -0.00527 -0.09034 0.000001000.00000 50 D4 -0.00677 -0.08927 0.000001000.00000 51 D5 0.05618 -0.09773 0.000001000.00000 52 D6 0.16510 -0.08426 0.000001000.00000 53 D7 -0.00527 -0.09034 0.000001000.00000 54 D8 0.05468 -0.09665 0.000001000.00000 55 D9 0.16360 -0.08318 0.000001000.00000 56 D10 -0.00677 -0.08927 0.000001000.00000 57 D11 0.00000 0.20324 0.000001000.00000 58 D12 -0.00407 0.21054 0.000001000.00000 59 D13 0.01237 0.20752 0.000001000.00000 60 D14 -0.01237 0.20752 0.000001000.00000 61 D15 -0.01644 0.21483 0.000001000.00000 62 D16 0.00000 0.21180 0.000001000.00000 63 D17 0.00407 0.21054 0.000001000.00000 64 D18 0.00000 0.21785 0.000001000.00000 65 D19 0.01644 0.21483 0.000001000.00000 66 D20 -0.05618 -0.09773 0.000001000.00000 67 D21 -0.05468 -0.09665 0.000001000.00000 68 D22 0.00527 -0.09034 0.000001000.00000 69 D23 0.00677 -0.08927 0.000001000.00000 70 D24 -0.16510 -0.08426 0.000001000.00000 71 D25 -0.16360 -0.08318 0.000001000.00000 72 D26 0.00527 -0.09034 0.000001000.00000 73 D27 -0.16510 -0.08426 0.000001000.00000 74 D28 0.00677 -0.08927 0.000001000.00000 75 D29 -0.16360 -0.08318 0.000001000.00000 76 D30 0.05618 -0.09773 0.000001000.00000 77 D31 0.05468 -0.09665 0.000001000.00000 78 D32 0.00000 0.20324 0.000001000.00000 79 D33 -0.00407 0.21054 0.000001000.00000 80 D34 0.01237 0.20752 0.000001000.00000 81 D35 -0.01237 0.20752 0.000001000.00000 82 D36 -0.01644 0.21483 0.000001000.00000 83 D37 0.00000 0.21180 0.000001000.00000 84 D38 0.00407 0.21054 0.000001000.00000 85 D39 0.00000 0.21785 0.000001000.00000 86 D40 0.01644 0.21483 0.000001000.00000 87 D41 -0.05618 -0.09773 0.000001000.00000 88 D42 -0.05468 -0.09665 0.000001000.00000 RFO step: Lambda0=5.877660225D-03 Lambda=-1.74550074D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01011060 RMS(Int)= 0.00007115 Iteration 2 RMS(Cart)= 0.00006593 RMS(Int)= 0.00001107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61549 -0.00092 0.00000 -0.00211 -0.00122 2.61427 R2 2.03002 -0.00003 0.00000 -0.00012 -0.00012 2.02990 R3 2.03068 0.00000 0.00000 -0.00001 -0.00690 2.02378 R4 2.61549 -0.00092 0.00000 -0.00198 -0.00122 2.61427 R5 2.03532 -0.00062 0.00000 0.00015 0.00015 2.03547 R6 3.97837 0.00271 0.00000 0.01313 0.01217 3.99054 R7 2.03002 -0.00003 0.00000 -0.00012 -0.00012 2.02990 R8 2.03068 0.00000 0.00000 -0.00001 -0.00690 2.02378 R9 2.61549 -0.00092 0.00000 -0.00211 -0.00122 2.61427 R10 2.03068 0.00000 0.00000 -0.00001 -0.00690 2.02378 R11 2.03002 -0.00003 0.00000 -0.00012 -0.00012 2.02990 R12 2.61549 -0.00092 0.00000 -0.00198 -0.00122 2.61427 R13 2.03532 -0.00062 0.00000 0.00015 0.00015 2.03547 R14 2.03068 0.00000 0.00000 -0.00001 -0.00690 2.02378 R15 2.03002 -0.00003 0.00000 -0.00012 -0.00012 2.02990 R16 3.97837 0.00271 0.00000 0.01313 0.01217 3.99054 A1 2.08706 -0.00018 0.00000 -0.00258 -0.00239 2.08467 A2 2.06880 0.00011 0.00000 0.00259 0.00671 2.07551 A3 1.99786 0.00006 0.00000 -0.00015 -0.00637 1.99149 A4 2.10921 0.00134 0.00000 0.00370 0.00110 2.11030 A5 2.05213 -0.00065 0.00000 0.00073 0.00217 2.05430 A6 2.05213 -0.00065 0.00000 0.00093 0.00217 2.05430 A7 1.81053 -0.00005 0.00000 0.00281 0.00273 1.81325 A8 2.08706 -0.00018 0.00000 -0.00302 -0.00239 2.08467 A9 2.06880 0.00011 0.00000 0.00296 0.00671 2.07551 A10 1.76124 0.00057 0.00000 0.00167 0.00256 1.76380 A11 1.61195 -0.00051 0.00000 -0.00401 -0.00166 1.61029 A12 1.99786 0.00006 0.00000 -0.00019 -0.00637 1.99149 A13 1.81053 -0.00005 0.00000 0.00245 0.00273 1.81325 A14 1.61195 -0.00051 0.00000 -0.00347 -0.00166 1.61029 A15 1.76124 0.00057 0.00000 0.00127 0.00256 1.76380 A16 2.06880 0.00011 0.00000 0.00259 0.00671 2.07551 A17 2.08706 -0.00018 0.00000 -0.00258 -0.00239 2.08467 A18 1.99786 0.00006 0.00000 -0.00015 -0.00637 1.99149 A19 2.10921 0.00134 0.00000 0.00370 0.00110 2.11030 A20 2.05213 -0.00065 0.00000 0.00073 0.00217 2.05430 A21 2.05213 -0.00065 0.00000 0.00093 0.00217 2.05430 A22 2.06880 0.00011 0.00000 0.00296 0.00671 2.07551 A23 2.08706 -0.00018 0.00000 -0.00302 -0.00239 2.08467 A24 1.99786 0.00006 0.00000 -0.00019 -0.00637 1.99149 A25 1.81053 -0.00005 0.00000 0.00245 0.00273 1.81325 A26 1.76124 0.00057 0.00000 0.00127 0.00256 1.76380 A27 1.61195 -0.00051 0.00000 -0.00347 -0.00166 1.61029 A28 1.81053 -0.00005 0.00000 0.00281 0.00273 1.81325 A29 1.61195 -0.00051 0.00000 -0.00401 -0.00166 1.61029 A30 1.76124 0.00057 0.00000 0.00167 0.00256 1.76380 D1 3.06761 -0.00005 0.00000 -0.00348 -0.00233 3.06528 D2 0.32786 0.00000 0.00000 -0.01842 -0.01812 0.30974 D3 -0.62738 -0.00005 0.00000 -0.00378 -0.00830 -0.63568 D4 2.91606 0.00000 0.00000 -0.01872 -0.02409 2.89197 D5 -1.12553 0.00065 0.00000 0.00946 0.00628 -1.11925 D6 -3.06761 0.00005 0.00000 0.00685 0.00233 -3.06528 D7 0.62738 0.00005 0.00000 0.00739 0.00830 0.63568 D8 1.61422 0.00060 0.00000 0.02436 0.02207 1.63629 D9 -0.32786 0.00000 0.00000 0.02175 0.01812 -0.30974 D10 -2.91606 0.00000 0.00000 0.02229 0.02409 -2.89197 D11 0.00000 0.00000 0.00000 -0.00407 0.00000 0.00000 D12 2.09696 -0.00005 0.00000 -0.00196 0.00703 2.10399 D13 -2.17080 -0.00003 0.00000 -0.00274 0.00044 -2.17036 D14 2.17080 0.00003 0.00000 -0.00556 -0.00044 2.17036 D15 -2.01543 -0.00002 0.00000 -0.00345 0.00659 -2.00884 D16 0.00000 0.00000 0.00000 -0.00424 0.00000 0.00000 D17 -2.09696 0.00005 0.00000 -0.00647 -0.00703 -2.10399 D18 0.00000 0.00000 0.00000 -0.00436 0.00000 0.00000 D19 2.01543 0.00002 0.00000 -0.00514 -0.00659 2.00884 D20 1.12553 -0.00065 0.00000 -0.00555 -0.00628 1.11925 D21 -1.61422 -0.00060 0.00000 -0.02049 -0.02207 -1.63629 D22 -0.62738 -0.00005 0.00000 -0.00378 -0.00830 -0.63568 D23 2.91606 0.00000 0.00000 -0.01872 -0.02409 2.89197 D24 3.06761 -0.00005 0.00000 -0.00348 -0.00233 3.06528 D25 0.32786 0.00000 0.00000 -0.01842 -0.01812 0.30974 D26 0.62738 0.00005 0.00000 0.00739 0.00830 0.63568 D27 -3.06761 0.00005 0.00000 0.00685 0.00233 -3.06528 D28 -2.91606 0.00000 0.00000 0.02229 0.02409 -2.89197 D29 -0.32786 0.00000 0.00000 0.02175 0.01812 -0.30974 D30 1.12553 -0.00065 0.00000 -0.00555 -0.00628 1.11925 D31 -1.61422 -0.00060 0.00000 -0.02049 -0.02207 -1.63629 D32 0.00000 0.00000 0.00000 -0.00407 0.00000 0.00000 D33 -2.09696 0.00005 0.00000 -0.00647 -0.00703 -2.10399 D34 2.17080 0.00003 0.00000 -0.00556 -0.00044 2.17036 D35 -2.17080 -0.00003 0.00000 -0.00274 0.00044 -2.17036 D36 2.01543 0.00002 0.00000 -0.00514 -0.00659 2.00884 D37 0.00000 0.00000 0.00000 -0.00424 0.00000 0.00000 D38 2.09696 -0.00005 0.00000 -0.00196 0.00703 2.10399 D39 0.00000 0.00000 0.00000 -0.00436 0.00000 0.00000 D40 -2.01543 -0.00002 0.00000 -0.00345 0.00659 -2.00884 D41 -1.12553 0.00065 0.00000 0.00946 0.00628 -1.11925 D42 1.61422 0.00060 0.00000 0.02436 0.02207 1.63629 Item Value Threshold Converged? Maximum Force 0.002707 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.052531 0.001800 NO RMS Displacement 0.010085 0.001200 NO Predicted change in Energy=-2.576354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082222 -0.581683 0.227446 2 6 0 0.093630 0.342330 1.241897 3 6 0 1.184696 0.268450 2.089216 4 6 0 0.910765 -1.559546 3.110335 5 6 0 -0.266473 -2.060706 2.584233 6 6 0 -0.356153 -2.409679 1.248565 7 1 0 -0.973008 -0.544882 -0.371717 8 1 0 -0.775208 0.875632 1.589614 9 1 0 -1.182220 -1.840437 3.106810 10 1 0 0.493811 -2.852728 0.770881 11 1 0 -1.300393 -2.729578 0.848654 12 1 0 0.778712 -0.951529 -0.291129 13 1 0 1.261601 0.954596 2.912102 14 1 0 2.128351 -0.045888 1.692202 15 1 0 1.843449 -1.947087 2.754212 16 1 0 0.934217 -1.230101 4.132474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383414 0.000000 3 C 2.407072 1.383414 0.000000 4 C 3.202075 2.788530 2.111703 0.000000 5 C 2.788530 2.775990 2.788530 1.383414 0.000000 6 C 2.111703 2.788530 3.202075 2.407072 1.383414 7 H 1.074175 2.128054 3.372446 4.086910 3.396256 8 H 2.111753 1.077125 2.111753 3.329443 3.141681 9 H 3.329443 3.141681 3.329443 2.111753 1.077125 10 H 2.405157 3.254288 3.457901 2.705405 2.119806 11 H 2.546231 3.396256 4.086910 3.372446 2.128054 12 H 1.070940 2.119806 2.705405 3.457901 3.254288 13 H 3.372446 2.128054 1.074175 2.546231 3.396256 14 H 2.705405 2.119806 1.070940 2.405157 3.254288 15 H 3.457901 3.254288 2.405157 1.070940 2.119806 16 H 4.086910 3.396256 2.546231 1.074175 2.128054 6 7 8 9 10 6 C 0.000000 7 H 2.546231 0.000000 8 H 3.329443 2.429774 0.000000 9 H 2.111753 3.717847 3.137607 0.000000 10 H 1.070940 2.963654 4.022611 3.048012 0.000000 11 H 1.074175 2.523764 3.717847 2.429774 1.800105 12 H 2.405157 1.800105 3.048012 4.022611 2.196268 13 H 4.086910 4.245631 2.429774 3.717847 4.435093 14 H 3.457901 3.758615 3.048012 4.022611 3.376226 15 H 2.705405 4.435093 4.022611 3.048012 2.564237 16 H 3.372446 4.939106 3.717847 2.429774 3.758615 11 12 13 14 15 11 H 0.000000 12 H 2.963654 0.000000 13 H 4.939106 3.758615 0.000000 14 H 4.435093 2.564237 1.800105 0.000000 15 H 3.758615 3.376226 2.963654 2.196268 0.000000 16 H 4.245631 4.435093 2.523764 2.963654 1.800105 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 1.203536 1.055852 0.179582 2 6 0 0.000000 1.387995 -0.416251 3 6 0 -1.203536 1.055852 0.179582 4 6 0 -1.203536 -1.055852 0.179582 5 6 0 0.000000 -1.387995 -0.416251 6 6 0 1.203536 -1.055852 0.179582 7 1 0 2.122816 1.261882 -0.336489 8 1 0 0.000000 1.568803 -1.478092 9 1 0 0.000000 -1.568803 -1.478092 10 1 0 1.282119 -1.098134 1.246797 11 1 0 2.122816 -1.261882 -0.336489 12 1 0 1.282119 1.098134 1.246797 13 1 0 -2.122816 1.261882 -0.336489 14 1 0 -1.282119 1.098134 1.246797 15 1 0 -1.282119 -1.098134 1.246797 16 1 0 -2.122816 -1.261882 -0.336489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5468744 3.8050750 2.4030111 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4308447587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4900145. SCF Done: E(RHF) = -231.602567660 A.U. after 9 cycles Convg = 0.4645D-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 -0.003415797 0.003171356 -0.000576583 2 6 0.001617961 -0.001301179 -0.000506856 3 6 -0.002232876 0.003965125 0.001161751 4 6 -0.002902492 -0.000503349 0.003657840 5 6 0.001792148 -0.000138799 -0.001156161 6 6 -0.004085413 -0.001297117 0.001919506 7 1 -0.000332553 0.000302142 0.000079445 8 1 0.000497309 -0.000810725 0.000031783 9 1 0.000666637 0.000319228 -0.000599408 10 1 0.002831101 -0.000152074 -0.000939088 11 1 -0.000379251 -0.000009483 0.000253519 12 1 0.002652163 -0.001346164 -0.000272069 13 1 -0.000325316 0.000306998 0.000090079 14 1 0.001904727 -0.001847712 -0.001370446 15 1 0.002083665 -0.000653622 -0.002037465 16 1 -0.000372014 -0.000004627 0.000264153 ------------------------------------------------------------------- Cartesian Forces: Max 0.004085413 RMS 0.001681335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002728721 RMS 0.000778982 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 11 12 13 14 Eigenvalues --- 0.00585 0.01383 0.01425 0.01994 0.03140 Eigenvalues --- 0.03989 0.04157 0.05299 0.05316 0.06132 Eigenvalues --- 0.06192 0.06443 0.06666 0.06770 0.07202 Eigenvalues --- 0.07865 0.08110 0.08213 0.08286 0.08652 Eigenvalues --- 0.09904 0.09986 0.14854 0.14883 0.15636 Eigenvalues --- 0.16058 0.19251 0.30994 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34448 Eigenvalues --- 0.34597 0.34679 0.38541 0.39387 0.40567 Eigenvalues --- 0.42183 0.498061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00304 0.00000 0.00000 -0.00304 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00304 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00304 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01084 0.00917 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00466 -0.00466 -0.00883 0.01084 -0.00917 A10 A11 A12 A13 A14 1 -0.00998 0.01345 0.00119 0.00883 -0.01345 A15 A16 A17 A18 A19 1 0.00998 0.00917 -0.01084 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00466 -0.00466 -0.00917 0.01084 0.00119 A25 A26 A27 A28 A29 1 0.00883 0.00998 -0.01345 -0.00883 0.01345 A30 D1 D2 D3 D4 1 -0.00998 -0.08409 -0.08309 -0.09000 -0.08901 D5 D6 D7 D8 D9 1 -0.09747 -0.08409 -0.09000 -0.09648 -0.08309 D10 D11 D12 D13 D14 1 -0.08901 0.20362 0.21074 0.20771 0.20771 D15 D16 D17 D18 D19 1 0.21483 0.21180 0.21074 0.21786 0.21483 D20 D21 D22 D23 D24 1 -0.09747 -0.09648 -0.09000 -0.08901 -0.08409 D25 D26 D27 D28 D29 1 -0.08309 -0.09000 -0.08409 -0.08901 -0.08309 D30 D31 D32 D33 D34 1 -0.09747 -0.09648 0.20362 0.21074 0.20771 D35 D36 D37 D38 D39 1 0.20771 0.21483 0.21180 0.21074 0.21786 D40 D41 D42 1 0.21483 -0.09747 -0.09648 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05320 0.00304 0.00000 0.00585 2 R2 0.00412 0.00000 0.00000 0.01383 3 R3 0.00302 0.00000 0.00039 0.01425 4 R4 -0.05320 -0.00304 0.00000 0.01994 5 R5 0.00000 0.00000 0.00053 0.03140 6 R6 0.58278 0.00000 0.00000 0.03989 7 R7 -0.00412 0.00000 0.00000 0.04157 8 R8 -0.00302 0.00000 0.00000 0.05299 9 R9 -0.05320 0.00304 0.00000 0.05316 10 R10 -0.00302 0.00000 -0.00048 0.06132 11 R11 -0.00412 0.00000 0.00000 0.06192 12 R12 0.05320 -0.00304 0.00000 0.06443 13 R13 0.00000 0.00000 0.00000 0.06666 14 R14 0.00302 0.00000 0.00000 0.06770 15 R15 0.00412 0.00000 0.00161 0.07202 16 R16 -0.58278 0.00000 0.00000 0.07865 17 A1 -0.04560 -0.01084 -0.00018 0.08110 18 A2 -0.01657 0.00917 0.00000 0.08213 19 A3 -0.02200 -0.00119 0.00000 0.08286 20 A4 0.00000 0.00000 0.00000 0.08652 21 A5 -0.00674 0.00466 0.00000 0.09904 22 A6 0.00674 -0.00466 -0.00007 0.09986 23 A7 -0.10979 -0.00883 0.00000 0.14854 24 A8 0.04560 0.01084 0.00000 0.14883 25 A9 0.01657 -0.00917 0.00068 0.15636 26 A10 -0.04314 -0.00998 0.00000 0.16058 27 A11 -0.00061 0.01345 0.00000 0.19251 28 A12 0.02200 0.00119 0.00156 0.30994 29 A13 -0.10979 0.00883 0.00000 0.34436 30 A14 -0.00061 -0.01345 0.00000 0.34436 31 A15 -0.04314 0.00998 0.00000 0.34436 32 A16 0.01657 0.00917 0.00000 0.34440 33 A17 0.04560 -0.01084 0.00000 0.34440 34 A18 0.02200 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 -0.00191 0.34448 36 A20 0.00674 0.00466 0.00000 0.34597 37 A21 -0.00674 -0.00466 0.00494 0.34679 38 A22 -0.01657 -0.00917 0.00000 0.38541 39 A23 -0.04560 0.01084 -0.00275 0.39387 40 A24 -0.02200 0.00119 0.00000 0.40567 41 A25 0.10979 0.00883 0.00000 0.42183 42 A26 0.04314 0.00998 -0.00340 0.49806 43 A27 0.00061 -0.01345 0.000001000.00000 44 A28 0.10979 -0.00883 0.000001000.00000 45 A29 0.00061 0.01345 0.000001000.00000 46 A30 0.04314 -0.00998 0.000001000.00000 47 D1 0.16485 -0.08409 0.000001000.00000 48 D2 0.16342 -0.08309 0.000001000.00000 49 D3 -0.00562 -0.09000 0.000001000.00000 50 D4 -0.00706 -0.08901 0.000001000.00000 51 D5 0.05599 -0.09747 0.000001000.00000 52 D6 0.16485 -0.08409 0.000001000.00000 53 D7 -0.00562 -0.09000 0.000001000.00000 54 D8 0.05455 -0.09648 0.000001000.00000 55 D9 0.16342 -0.08309 0.000001000.00000 56 D10 -0.00706 -0.08901 0.000001000.00000 57 D11 0.00000 0.20362 0.000001000.00000 58 D12 -0.00389 0.21074 0.000001000.00000 59 D13 0.01275 0.20771 0.000001000.00000 60 D14 -0.01275 0.20771 0.000001000.00000 61 D15 -0.01664 0.21483 0.000001000.00000 62 D16 0.00000 0.21180 0.000001000.00000 63 D17 0.00389 0.21074 0.000001000.00000 64 D18 0.00000 0.21786 0.000001000.00000 65 D19 0.01664 0.21483 0.000001000.00000 66 D20 -0.05599 -0.09747 0.000001000.00000 67 D21 -0.05455 -0.09648 0.000001000.00000 68 D22 0.00562 -0.09000 0.000001000.00000 69 D23 0.00706 -0.08901 0.000001000.00000 70 D24 -0.16485 -0.08409 0.000001000.00000 71 D25 -0.16342 -0.08309 0.000001000.00000 72 D26 0.00562 -0.09000 0.000001000.00000 73 D27 -0.16485 -0.08409 0.000001000.00000 74 D28 0.00706 -0.08901 0.000001000.00000 75 D29 -0.16342 -0.08309 0.000001000.00000 76 D30 0.05599 -0.09747 0.000001000.00000 77 D31 0.05455 -0.09648 0.000001000.00000 78 D32 0.00000 0.20362 0.000001000.00000 79 D33 -0.00389 0.21074 0.000001000.00000 80 D34 0.01275 0.20771 0.000001000.00000 81 D35 -0.01275 0.20771 0.000001000.00000 82 D36 -0.01664 0.21483 0.000001000.00000 83 D37 0.00000 0.21180 0.000001000.00000 84 D38 0.00389 0.21074 0.000001000.00000 85 D39 0.00000 0.21786 0.000001000.00000 86 D40 0.01664 0.21483 0.000001000.00000 87 D41 -0.05599 -0.09747 0.000001000.00000 88 D42 -0.05455 -0.09648 0.000001000.00000 RFO step: Lambda0=5.854556058D-03 Lambda=-1.93628909D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00396470 RMS(Int)= 0.00001881 Iteration 2 RMS(Cart)= 0.00002192 RMS(Int)= 0.00000754 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61427 -0.00038 0.00000 -0.00067 -0.00011 2.61416 R2 2.02990 0.00024 0.00000 0.00068 0.00068 2.03057 R3 2.02378 0.00273 0.00000 0.00784 0.00352 2.02730 R4 2.61427 -0.00038 0.00000 -0.00059 -0.00011 2.61416 R5 2.03547 -0.00079 0.00000 -0.00117 -0.00117 2.03430 R6 3.99054 0.00141 0.00000 0.00328 0.00270 3.99324 R7 2.02990 0.00024 0.00000 0.00068 0.00068 2.03057 R8 2.02378 0.00273 0.00000 0.00784 0.00352 2.02730 R9 2.61427 -0.00038 0.00000 -0.00067 -0.00011 2.61416 R10 2.02378 0.00273 0.00000 0.00784 0.00352 2.02730 R11 2.02990 0.00024 0.00000 0.00068 0.00068 2.03057 R12 2.61427 -0.00038 0.00000 -0.00059 -0.00011 2.61416 R13 2.03547 -0.00079 0.00000 -0.00117 -0.00117 2.03430 R14 2.02378 0.00273 0.00000 0.00784 0.00352 2.02730 R15 2.02990 0.00024 0.00000 0.00068 0.00068 2.03057 R16 3.99054 0.00141 0.00000 0.00328 0.00270 3.99324 A1 2.08467 0.00003 0.00000 0.00121 0.00132 2.08599 A2 2.07551 -0.00025 0.00000 -0.00243 0.00015 2.07566 A3 1.99149 0.00043 0.00000 0.00565 0.00175 1.99324 A4 2.11030 0.00185 0.00000 0.00700 0.00537 2.11568 A5 2.05430 -0.00091 0.00000 -0.00183 -0.00093 2.05337 A6 2.05430 -0.00091 0.00000 -0.00172 -0.00093 2.05337 A7 1.81325 -0.00032 0.00000 -0.00205 -0.00209 1.81117 A8 2.08467 0.00003 0.00000 0.00093 0.00132 2.08599 A9 2.07551 -0.00025 0.00000 -0.00220 0.00015 2.07566 A10 1.76380 0.00041 0.00000 -0.00045 0.00009 1.76389 A11 1.61029 -0.00047 0.00000 -0.00555 -0.00412 1.60617 A12 1.99149 0.00043 0.00000 0.00562 0.00175 1.99324 A13 1.81325 -0.00032 0.00000 -0.00227 -0.00209 1.81117 A14 1.61029 -0.00047 0.00000 -0.00522 -0.00412 1.60617 A15 1.76380 0.00041 0.00000 -0.00070 0.00009 1.76389 A16 2.07551 -0.00025 0.00000 -0.00243 0.00015 2.07566 A17 2.08467 0.00003 0.00000 0.00121 0.00132 2.08599 A18 1.99149 0.00043 0.00000 0.00565 0.00175 1.99324 A19 2.11030 0.00185 0.00000 0.00700 0.00537 2.11568 A20 2.05430 -0.00091 0.00000 -0.00183 -0.00093 2.05337 A21 2.05430 -0.00091 0.00000 -0.00172 -0.00093 2.05337 A22 2.07551 -0.00025 0.00000 -0.00220 0.00015 2.07566 A23 2.08467 0.00003 0.00000 0.00093 0.00132 2.08599 A24 1.99149 0.00043 0.00000 0.00562 0.00175 1.99324 A25 1.81325 -0.00032 0.00000 -0.00227 -0.00209 1.81117 A26 1.76380 0.00041 0.00000 -0.00070 0.00009 1.76389 A27 1.61029 -0.00047 0.00000 -0.00522 -0.00412 1.60617 A28 1.81325 -0.00032 0.00000 -0.00205 -0.00209 1.81117 A29 1.61029 -0.00047 0.00000 -0.00555 -0.00412 1.60617 A30 1.76380 0.00041 0.00000 -0.00045 0.00009 1.76389 D1 3.06528 -0.00009 0.00000 -0.00013 0.00060 3.06588 D2 0.30974 0.00003 0.00000 -0.00959 -0.00941 0.30034 D3 -0.63568 0.00046 0.00000 0.01023 0.00744 -0.62824 D4 2.89197 0.00057 0.00000 0.00078 -0.00256 2.88941 D5 -1.11925 0.00039 0.00000 0.00069 -0.00131 -1.12056 D6 -3.06528 0.00009 0.00000 0.00224 -0.00060 -3.06588 D7 0.63568 -0.00046 0.00000 -0.00798 -0.00744 0.62824 D8 1.63629 0.00027 0.00000 0.01012 0.00869 1.64498 D9 -0.30974 -0.00003 0.00000 0.01167 0.00941 -0.30034 D10 -2.89197 -0.00057 0.00000 0.00145 0.00256 -2.88941 D11 0.00000 0.00000 0.00000 -0.00255 0.00000 0.00000 D12 2.10399 -0.00047 0.00000 -0.00714 -0.00151 2.10249 D13 -2.17036 -0.00008 0.00000 -0.00266 -0.00065 -2.17101 D14 2.17036 0.00008 0.00000 -0.00254 0.00065 2.17101 D15 -2.00884 -0.00039 0.00000 -0.00714 -0.00085 -2.00969 D16 0.00000 0.00000 0.00000 -0.00265 0.00000 0.00000 D17 -2.10399 0.00047 0.00000 0.00187 0.00151 -2.10249 D18 0.00000 0.00000 0.00000 -0.00273 0.00000 0.00000 D19 2.00884 0.00039 0.00000 0.00176 0.00085 2.00969 D20 1.11925 -0.00039 0.00000 0.00175 0.00131 1.12056 D21 -1.63629 -0.00027 0.00000 -0.00770 -0.00869 -1.64498 D22 -0.63568 0.00046 0.00000 0.01023 0.00744 -0.62824 D23 2.89197 0.00057 0.00000 0.00078 -0.00256 2.88941 D24 3.06528 -0.00009 0.00000 -0.00013 0.00060 3.06588 D25 0.30974 0.00003 0.00000 -0.00959 -0.00941 0.30034 D26 0.63568 -0.00046 0.00000 -0.00798 -0.00744 0.62824 D27 -3.06528 0.00009 0.00000 0.00224 -0.00060 -3.06588 D28 -2.89197 -0.00057 0.00000 0.00145 0.00256 -2.88941 D29 -0.30974 -0.00003 0.00000 0.01167 0.00941 -0.30034 D30 1.11925 -0.00039 0.00000 0.00175 0.00131 1.12056 D31 -1.63629 -0.00027 0.00000 -0.00770 -0.00869 -1.64498 D32 0.00000 0.00000 0.00000 -0.00255 0.00000 0.00000 D33 -2.10399 0.00047 0.00000 0.00187 0.00151 -2.10249 D34 2.17036 0.00008 0.00000 -0.00254 0.00065 2.17101 D35 -2.17036 -0.00008 0.00000 -0.00266 -0.00065 -2.17101 D36 2.00884 0.00039 0.00000 0.00176 0.00085 2.00969 D37 0.00000 0.00000 0.00000 -0.00265 0.00000 0.00000 D38 2.10399 -0.00047 0.00000 -0.00714 -0.00151 2.10249 D39 0.00000 0.00000 0.00000 -0.00273 0.00000 0.00000 D40 -2.00884 -0.00039 0.00000 -0.00714 -0.00085 -2.00969 D41 -1.11925 0.00039 0.00000 0.00069 -0.00131 -1.12056 D42 1.63629 0.00027 0.00000 0.01012 0.00869 1.64498 Item Value Threshold Converged? Maximum Force 0.002729 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.010102 0.001800 NO RMS Displacement 0.002938 0.001200 NO Predicted change in Energy=-7.199256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083306 -0.581590 0.225846 2 6 0 0.094940 0.339842 1.242142 3 6 0 1.185481 0.269797 2.090363 4 6 0 0.911365 -1.559434 3.112172 5 6 0 -0.264618 -2.059555 2.582445 6 6 0 -0.357423 -2.410822 1.247654 7 1 0 -0.975051 -0.543986 -0.372483 8 1 0 -0.771503 0.878360 1.585847 9 1 0 -1.179725 -1.845782 3.107553 10 1 0 0.494391 -2.851069 0.766508 11 1 0 -1.302664 -2.730207 0.848740 12 1 0 0.778351 -0.956147 -0.291995 13 1 0 1.260981 0.956446 2.913427 14 1 0 2.130612 -0.048747 1.695189 15 1 0 1.846652 -1.943668 2.753692 16 1 0 0.933369 -1.229775 4.134650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383353 0.000000 3 C 2.410624 1.383353 0.000000 4 C 3.205687 2.787618 2.113131 0.000000 5 C 2.787618 2.771786 2.787618 1.383353 0.000000 6 C 2.113131 2.787618 3.205687 2.410624 1.383353 7 H 1.074533 2.129095 3.375760 4.090540 3.396066 8 H 2.110610 1.076504 2.110610 3.332350 3.143483 9 H 3.332350 3.143483 3.332350 2.110610 1.076504 10 H 2.403452 3.250799 3.459769 2.710042 2.121371 11 H 2.547820 3.396066 4.090540 3.375760 2.129095 12 H 1.072803 2.121371 2.710042 3.459769 3.250799 13 H 3.375760 2.129095 1.074533 2.547820 3.396066 14 H 2.710042 2.121371 1.072803 2.403452 3.250799 15 H 3.459769 3.250799 2.403452 1.072803 2.121371 16 H 4.090540 3.396066 2.547820 1.074533 2.129095 6 7 8 9 10 6 C 0.000000 7 H 2.547820 0.000000 8 H 3.332350 2.428901 0.000000 9 H 2.110610 3.721185 3.146933 0.000000 10 H 1.072803 2.962970 4.022741 3.048567 0.000000 11 H 1.074533 2.525525 3.721185 2.428901 1.802991 12 H 2.403452 1.802991 3.048567 4.022741 2.189016 13 H 4.090540 4.248334 2.428901 3.721185 4.437802 14 H 3.459769 3.763732 3.048567 4.022741 3.375304 15 H 2.710042 4.437802 4.022741 3.048567 2.569219 16 H 3.375760 4.942330 3.721185 2.428901 3.763732 11 12 13 14 15 11 H 0.000000 12 H 2.962970 0.000000 13 H 4.942330 3.763732 0.000000 14 H 4.437802 2.569219 1.802991 0.000000 15 H 3.763732 3.375304 2.962970 2.189016 0.000000 16 H 4.248334 4.437802 2.525525 2.962970 1.802991 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 1.205312 1.056565 0.178794 2 6 0 0.000000 1.385893 -0.414866 3 6 0 -1.205312 1.056565 0.178794 4 6 0 -1.205312 -1.056565 0.178794 5 6 0 0.000000 -1.385893 -0.414866 6 6 0 1.205312 -1.056565 0.178794 7 1 0 2.124167 1.262763 -0.338708 8 1 0 0.000000 1.573467 -1.474902 9 1 0 0.000000 -1.573467 -1.474902 10 1 0 1.284610 -1.094508 1.247989 11 1 0 2.124167 -1.262763 -0.338708 12 1 0 1.284610 1.094508 1.247989 13 1 0 -2.124167 1.262763 -0.338708 14 1 0 -1.284610 1.094508 1.247989 15 1 0 -1.284610 -1.094508 1.247989 16 1 0 -2.124167 -1.262763 -0.338708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5382147 3.8080365 2.4008065 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3592508311 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4900145. SCF Done: E(RHF) = -231.602636589 A.U. after 8 cycles Convg = 0.8828D-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 -0.001858534 0.002451281 -0.000568256 2 6 0.001874645 0.000009943 -0.001280219 3 6 -0.001277484 0.002841180 0.000285613 4 6 -0.001836746 -0.000890884 0.002370344 5 6 0.001648713 -0.001497742 -0.000438026 6 6 -0.002417797 -0.001280783 0.001516475 7 1 0.000031368 0.000427538 0.000233093 8 1 -0.000017955 -0.000848369 0.000399606 9 1 0.000223312 0.000761654 -0.000499753 10 1 0.001509621 0.000151132 -0.000232645 11 1 -0.000036465 -0.000025119 0.000485947 12 1 0.001395687 -0.000609172 0.000192061 13 1 -0.000334744 0.000181868 -0.000304919 14 1 0.000692511 -0.001081021 -0.000841275 15 1 0.000806445 -0.000320716 -0.001265981 16 1 -0.000402576 -0.000270789 -0.000052064 ------------------------------------------------------------------- Cartesian Forces: Max 0.002841180 RMS 0.001132711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001948390 RMS 0.000517652 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 11 12 13 14 15 Eigenvalues --- 0.00586 0.00692 0.01386 0.01985 0.02791 Eigenvalues --- 0.03994 0.04130 0.05288 0.05324 0.06190 Eigenvalues --- 0.06212 0.06433 0.06650 0.06761 0.07156 Eigenvalues --- 0.07860 0.07951 0.08207 0.08287 0.08662 Eigenvalues --- 0.09887 0.10267 0.14916 0.14943 0.16025 Eigenvalues --- 0.16895 0.19266 0.30306 0.34436 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34597 0.35343 0.38532 0.38914 0.40578 Eigenvalues --- 0.42193 0.485111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00303 0.00000 0.00000 -0.00303 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00303 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00303 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01088 0.00927 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00452 -0.00452 -0.00878 0.01088 -0.00927 A10 A11 A12 A13 A14 1 -0.01002 0.01348 0.00119 0.00879 -0.01348 A15 A16 A17 A18 A19 1 0.01002 0.00927 -0.01088 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00452 -0.00452 -0.00927 0.01088 0.00119 A25 A26 A27 A28 A29 1 0.00879 0.01002 -0.01348 -0.00878 0.01348 A30 D1 D2 D3 D4 1 -0.01002 -0.08417 -0.08323 -0.09002 -0.08908 D5 D6 D7 D8 D9 1 -0.09758 -0.08417 -0.09002 -0.09664 -0.08323 D10 D11 D12 D13 D14 1 -0.08908 0.20346 0.21067 0.20762 0.20762 D15 D16 D17 D18 D19 1 0.21483 0.21178 0.21067 0.21787 0.21483 D20 D21 D22 D23 D24 1 -0.09758 -0.09664 -0.09002 -0.08908 -0.08417 D25 D26 D27 D28 D29 1 -0.08323 -0.09002 -0.08417 -0.08908 -0.08323 D30 D31 D32 D33 D34 1 -0.09758 -0.09664 0.20346 0.21067 0.20762 D35 D36 D37 D38 D39 1 0.20762 0.21483 0.21178 0.21067 0.21787 D40 D41 D42 1 0.21483 -0.09758 -0.09664 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 0.00303 0.00000 0.00586 2 R2 0.00412 0.00000 0.00056 0.00692 3 R3 0.00302 0.00000 0.00000 0.01386 4 R4 -0.05319 -0.00303 0.00000 0.01985 5 R5 0.00000 0.00000 0.00060 0.02791 6 R6 0.58290 0.00000 0.00000 0.03994 7 R7 -0.00412 0.00000 0.00000 0.04130 8 R8 -0.00302 0.00000 0.00000 0.05288 9 R9 -0.05319 0.00303 0.00000 0.05324 10 R10 -0.00302 0.00000 0.00003 0.06190 11 R11 -0.00412 0.00000 0.00000 0.06212 12 R12 0.05319 -0.00303 0.00000 0.06433 13 R13 0.00000 0.00000 0.00000 0.06650 14 R14 0.00302 0.00000 0.00000 0.06761 15 R15 0.00412 0.00000 0.00106 0.07156 16 R16 -0.58290 0.00000 0.00000 0.07860 17 A1 -0.04537 -0.01088 -0.00022 0.07951 18 A2 -0.01605 0.00927 0.00000 0.08207 19 A3 -0.02171 -0.00119 0.00000 0.08287 20 A4 0.00000 0.00000 0.00000 0.08662 21 A5 -0.00676 0.00452 0.00000 0.09887 22 A6 0.00676 -0.00452 0.00049 0.10267 23 A7 -0.10980 -0.00878 0.00000 0.14916 24 A8 0.04537 0.01088 0.00000 0.14943 25 A9 0.01605 -0.00927 0.00000 0.16025 26 A10 -0.04318 -0.01002 -0.00112 0.16895 27 A11 -0.00046 0.01348 0.00000 0.19266 28 A12 0.02171 0.00119 0.00163 0.30306 29 A13 -0.10980 0.00879 -0.00117 0.34436 30 A14 -0.00046 -0.01348 0.00000 0.34436 31 A15 -0.04318 0.01002 0.00000 0.34436 32 A16 0.01605 0.00927 0.00000 0.34436 33 A17 0.04537 -0.01088 0.00000 0.34440 34 A18 0.02171 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00676 0.00452 0.00000 0.34597 37 A21 -0.00676 -0.00452 0.00214 0.35343 38 A22 -0.01605 -0.00927 0.00000 0.38532 39 A23 -0.04537 0.01088 -0.00134 0.38914 40 A24 -0.02171 0.00119 0.00000 0.40578 41 A25 0.10980 0.00879 0.00000 0.42193 42 A26 0.04318 0.01002 -0.00313 0.48511 43 A27 0.00046 -0.01348 0.000001000.00000 44 A28 0.10980 -0.00878 0.000001000.00000 45 A29 0.00046 0.01348 0.000001000.00000 46 A30 0.04318 -0.01002 0.000001000.00000 47 D1 0.16489 -0.08417 0.000001000.00000 48 D2 0.16349 -0.08323 0.000001000.00000 49 D3 -0.00578 -0.09002 0.000001000.00000 50 D4 -0.00718 -0.08908 0.000001000.00000 51 D5 0.05568 -0.09758 0.000001000.00000 52 D6 0.16489 -0.08417 0.000001000.00000 53 D7 -0.00578 -0.09002 0.000001000.00000 54 D8 0.05428 -0.09664 0.000001000.00000 55 D9 0.16349 -0.08323 0.000001000.00000 56 D10 -0.00718 -0.08908 0.000001000.00000 57 D11 0.00000 0.20346 0.000001000.00000 58 D12 -0.00369 0.21067 0.000001000.00000 59 D13 0.01286 0.20762 0.000001000.00000 60 D14 -0.01286 0.20762 0.000001000.00000 61 D15 -0.01655 0.21483 0.000001000.00000 62 D16 0.00000 0.21178 0.000001000.00000 63 D17 0.00369 0.21067 0.000001000.00000 64 D18 0.00000 0.21787 0.000001000.00000 65 D19 0.01655 0.21483 0.000001000.00000 66 D20 -0.05568 -0.09758 0.000001000.00000 67 D21 -0.05428 -0.09664 0.000001000.00000 68 D22 0.00578 -0.09002 0.000001000.00000 69 D23 0.00718 -0.08908 0.000001000.00000 70 D24 -0.16489 -0.08417 0.000001000.00000 71 D25 -0.16349 -0.08323 0.000001000.00000 72 D26 0.00578 -0.09002 0.000001000.00000 73 D27 -0.16489 -0.08417 0.000001000.00000 74 D28 0.00718 -0.08908 0.000001000.00000 75 D29 -0.16349 -0.08323 0.000001000.00000 76 D30 0.05568 -0.09758 0.000001000.00000 77 D31 0.05428 -0.09664 0.000001000.00000 78 D32 0.00000 0.20346 0.000001000.00000 79 D33 -0.00369 0.21067 0.000001000.00000 80 D34 0.01286 0.20762 0.000001000.00000 81 D35 -0.01286 0.20762 0.000001000.00000 82 D36 -0.01655 0.21483 0.000001000.00000 83 D37 0.00000 0.21178 0.000001000.00000 84 D38 0.00369 0.21067 0.000001000.00000 85 D39 0.00000 0.21787 0.000001000.00000 86 D40 0.01655 0.21483 0.000001000.00000 87 D41 -0.05568 -0.09758 0.000001000.00000 88 D42 -0.05428 -0.09664 0.000001000.00000 RFO step: Lambda0=5.862335945D-03 Lambda=-1.34483571D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00890205 RMS(Int)= 0.00005458 Iteration 2 RMS(Cart)= 0.00005228 RMS(Int)= 0.00002304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61416 -0.00089 0.00000 -0.00345 -0.00504 2.60912 R2 2.03057 -0.00014 0.00000 -0.00119 -0.00119 2.02938 R3 2.02730 0.00124 0.00000 0.00250 0.01506 2.04236 R4 2.61416 -0.00089 0.00000 -0.00367 -0.00504 2.60912 R5 2.03430 -0.00028 0.00000 0.00132 0.00131 2.03560 R6 3.99324 0.00195 0.00000 0.03123 0.03291 4.02615 R7 2.03057 -0.00014 0.00000 -0.00119 -0.00119 2.02938 R8 2.02730 0.00124 0.00000 0.00250 0.01506 2.04236 R9 2.61416 -0.00089 0.00000 -0.00345 -0.00504 2.60912 R10 2.02730 0.00124 0.00000 0.00250 0.01506 2.04236 R11 2.03057 -0.00014 0.00000 -0.00119 -0.00119 2.02938 R12 2.61416 -0.00089 0.00000 -0.00367 -0.00504 2.60912 R13 2.03430 -0.00028 0.00000 0.00132 0.00131 2.03560 R14 2.02730 0.00124 0.00000 0.00250 0.01506 2.04236 R15 2.03057 -0.00014 0.00000 -0.00119 -0.00119 2.02938 R16 3.99324 0.00195 0.00000 0.03123 0.03291 4.02615 A1 2.08599 -0.00012 0.00000 0.00013 -0.00022 2.08577 A2 2.07566 -0.00025 0.00000 -0.00062 -0.00818 2.06747 A3 1.99324 0.00039 0.00000 0.00739 0.01849 2.01173 A4 2.11568 0.00071 0.00000 -0.00027 0.00434 2.12002 A5 2.05337 -0.00040 0.00000 0.00396 0.00121 2.05459 A6 2.05337 -0.00040 0.00000 0.00363 0.00121 2.05459 A7 1.81117 -0.00001 0.00000 -0.00301 -0.00288 1.80829 A8 2.08599 -0.00012 0.00000 0.00092 -0.00022 2.08577 A9 2.07566 -0.00025 0.00000 -0.00129 -0.00818 2.06747 A10 1.76389 0.00032 0.00000 -0.00312 -0.00471 1.75917 A11 1.60617 -0.00034 0.00000 -0.00710 -0.01124 1.59493 A12 1.99324 0.00039 0.00000 0.00748 0.01849 2.01173 A13 1.81117 -0.00001 0.00000 -0.00238 -0.00288 1.80829 A14 1.60617 -0.00034 0.00000 -0.00807 -0.01124 1.59493 A15 1.76389 0.00032 0.00000 -0.00239 -0.00471 1.75917 A16 2.07566 -0.00025 0.00000 -0.00062 -0.00818 2.06747 A17 2.08599 -0.00012 0.00000 0.00013 -0.00022 2.08577 A18 1.99324 0.00039 0.00000 0.00739 0.01849 2.01173 A19 2.11568 0.00071 0.00000 -0.00027 0.00434 2.12002 A20 2.05337 -0.00040 0.00000 0.00396 0.00121 2.05459 A21 2.05337 -0.00040 0.00000 0.00363 0.00121 2.05459 A22 2.07566 -0.00025 0.00000 -0.00129 -0.00818 2.06747 A23 2.08599 -0.00012 0.00000 0.00092 -0.00022 2.08577 A24 1.99324 0.00039 0.00000 0.00748 0.01849 2.01173 A25 1.81117 -0.00001 0.00000 -0.00238 -0.00288 1.80829 A26 1.76389 0.00032 0.00000 -0.00239 -0.00471 1.75917 A27 1.60617 -0.00034 0.00000 -0.00807 -0.01124 1.59493 A28 1.81117 -0.00001 0.00000 -0.00301 -0.00288 1.80829 A29 1.60617 -0.00034 0.00000 -0.00710 -0.01124 1.59493 A30 1.76389 0.00032 0.00000 -0.00312 -0.00471 1.75917 D1 3.06588 -0.00005 0.00000 -0.00234 -0.00442 3.06146 D2 0.30034 0.00031 0.00000 -0.02490 -0.02541 0.27493 D3 -0.62824 0.00011 0.00000 0.01356 0.02147 -0.60677 D4 2.88941 0.00047 0.00000 -0.00900 0.00048 2.88988 D5 -1.12056 0.00039 0.00000 -0.00930 -0.00359 -1.12415 D6 -3.06588 0.00005 0.00000 -0.00373 0.00442 -3.06146 D7 0.62824 -0.00011 0.00000 -0.02005 -0.02147 0.60677 D8 1.64498 0.00003 0.00000 0.01333 0.01741 1.66239 D9 -0.30034 -0.00031 0.00000 0.01890 0.02541 -0.27493 D10 -2.88941 -0.00047 0.00000 0.00258 -0.00048 -2.88988 D11 0.00000 0.00000 0.00000 0.00734 0.00000 0.00000 D12 2.10249 -0.00037 0.00000 0.00378 -0.01241 2.09007 D13 -2.17101 -0.00001 0.00000 0.00918 0.00341 -2.16761 D14 2.17101 0.00001 0.00000 0.00579 -0.00341 2.16761 D15 -2.00969 -0.00036 0.00000 0.00224 -0.01582 -2.02551 D16 0.00000 0.00000 0.00000 0.00764 0.00000 0.00000 D17 -2.10249 0.00037 0.00000 0.01141 0.01241 -2.09007 D18 0.00000 0.00000 0.00000 0.00786 0.00000 0.00000 D19 2.00969 0.00036 0.00000 0.01326 0.01582 2.02551 D20 1.12056 -0.00039 0.00000 0.00226 0.00359 1.12415 D21 -1.64498 -0.00003 0.00000 -0.02030 -0.01741 -1.66239 D22 -0.62824 0.00011 0.00000 0.01356 0.02147 -0.60677 D23 2.88941 0.00047 0.00000 -0.00900 0.00048 2.88988 D24 3.06588 -0.00005 0.00000 -0.00234 -0.00442 3.06146 D25 0.30034 0.00031 0.00000 -0.02490 -0.02541 0.27493 D26 0.62824 -0.00011 0.00000 -0.02005 -0.02147 0.60677 D27 -3.06588 0.00005 0.00000 -0.00373 0.00442 -3.06146 D28 -2.88941 -0.00047 0.00000 0.00258 -0.00048 -2.88988 D29 -0.30034 -0.00031 0.00000 0.01890 0.02541 -0.27493 D30 1.12056 -0.00039 0.00000 0.00226 0.00359 1.12415 D31 -1.64498 -0.00003 0.00000 -0.02030 -0.01741 -1.66239 D32 0.00000 0.00000 0.00000 0.00734 0.00000 0.00000 D33 -2.10249 0.00037 0.00000 0.01141 0.01241 -2.09007 D34 2.17101 0.00001 0.00000 0.00579 -0.00341 2.16761 D35 -2.17101 -0.00001 0.00000 0.00918 0.00341 -2.16761 D36 2.00969 0.00036 0.00000 0.01326 0.01582 2.02551 D37 0.00000 0.00000 0.00000 0.00764 0.00000 0.00000 D38 2.10249 -0.00037 0.00000 0.00378 -0.01241 2.09007 D39 0.00000 0.00000 0.00000 0.00786 0.00000 0.00000 D40 -2.00969 -0.00036 0.00000 0.00224 -0.01582 -2.02551 D41 -1.12056 0.00039 0.00000 -0.00930 -0.00359 -1.12415 D42 1.64498 0.00003 0.00000 0.01333 0.01741 1.66239 Item Value Threshold Converged? Maximum Force 0.001948 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.031745 0.001800 NO RMS Displacement 0.009598 0.001200 NO Predicted change in Energy= 1.363536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084892 -0.572413 0.223840 2 6 0 0.093998 0.344111 1.240833 3 6 0 1.182995 0.278370 2.087034 4 6 0 0.906620 -1.565938 3.117265 5 6 0 -0.266651 -2.062568 2.585204 6 6 0 -0.361268 -2.416722 1.254071 7 1 0 -0.979815 -0.536993 -0.368719 8 1 0 -0.768747 0.894943 1.576399 9 1 0 -1.181971 -1.862581 3.116752 10 1 0 0.505886 -2.845835 0.772433 11 1 0 -1.308366 -2.729474 0.856001 12 1 0 0.789028 -0.956378 -0.283017 13 1 0 1.253192 0.961410 2.912745 14 1 0 2.128150 -0.057795 1.684858 15 1 0 1.845008 -1.947252 2.740309 16 1 0 0.924641 -1.231072 4.137465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380686 0.000000 3 C 2.408914 1.380686 0.000000 4 C 3.215913 2.798149 2.130548 0.000000 5 C 2.798149 2.780199 2.798149 1.380686 0.000000 6 C 2.130548 2.798149 3.215913 2.408914 1.380686 7 H 1.073903 2.126047 3.372431 4.095052 3.400242 8 H 2.109552 1.077195 2.109552 3.352172 3.164911 9 H 3.352172 3.164911 3.352172 2.109552 1.077195 10 H 2.412141 3.250355 3.456489 2.701289 2.120486 11 H 2.559185 3.400242 4.095052 3.372431 2.126047 12 H 1.080773 2.120486 2.701289 3.456489 3.250355 13 H 3.372431 2.126047 1.073903 2.559185 3.400242 14 H 2.701289 2.120486 1.080773 2.412141 3.250355 15 H 3.456489 3.250355 2.412141 1.080773 2.120486 16 H 4.095052 3.400242 2.559185 1.073903 2.126047 6 7 8 9 10 6 C 0.000000 7 H 2.559185 0.000000 8 H 3.352172 2.424557 0.000000 9 H 2.109552 3.734510 3.185495 0.000000 10 H 1.080773 2.973263 4.032924 3.051472 0.000000 11 H 1.073903 2.532757 3.734510 2.424557 1.819900 12 H 2.412141 1.819900 3.051472 4.032924 2.182703 13 H 4.095052 4.242586 2.424557 3.734510 4.431085 14 H 3.456489 3.755830 3.051472 4.032924 3.352227 15 H 2.701289 4.431085 4.032924 3.051472 2.544255 16 H 3.372431 4.941093 3.734510 2.424557 3.755830 11 12 13 14 15 11 H 0.000000 12 H 2.973263 0.000000 13 H 4.941093 3.755830 0.000000 14 H 4.431085 2.544255 1.819900 0.000000 15 H 3.755830 3.352227 2.973263 2.182703 0.000000 16 H 4.242586 4.431085 2.532757 2.973263 1.819900 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 1.204457 1.065274 0.177672 2 6 0 0.000000 1.390099 -0.413991 3 6 0 -1.204457 1.065274 0.177672 4 6 0 -1.204457 -1.065274 0.177672 5 6 0 0.000000 -1.390099 -0.413991 6 6 0 1.204457 -1.065274 0.177672 7 1 0 2.121293 1.266379 -0.344091 8 1 0 0.000000 1.592748 -1.471953 9 1 0 0.000000 -1.592748 -1.471953 10 1 0 1.272128 -1.091352 1.256009 11 1 0 2.121293 -1.266379 -0.344091 12 1 0 1.272128 1.091352 1.256009 13 1 0 -2.121293 1.266379 -0.344091 14 1 0 -1.272128 1.091352 1.256009 15 1 0 -1.272128 -1.091352 1.256009 16 1 0 -2.121293 -1.266379 -0.344091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5478267 3.7699525 2.3892007 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0262674444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4900145. SCF Done: E(RHF) = -231.602521487 A.U. after 9 cycles Convg = 0.4391D-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 0.003362989 -0.001420973 -0.001947140 2 6 -0.000437692 0.002150139 -0.000683964 3 6 0.003613360 -0.001252968 -0.001579212 4 6 0.003575034 -0.001508728 -0.001436345 5 6 -0.000991657 -0.001546571 0.001381018 6 6 0.003324662 -0.001676733 -0.001804272 7 1 0.000842111 0.000102653 -0.001051946 8 1 0.000089696 -0.001561045 0.000651777 9 1 0.000519032 0.001303999 -0.000948637 10 1 -0.004591651 0.001554137 0.001406509 11 1 0.000658746 -0.001120980 -0.000368424 12 1 -0.004609705 0.001433661 0.001473807 13 1 0.001193860 0.000338685 -0.000535041 14 1 -0.003788667 0.001984598 0.002680344 15 1 -0.003770613 0.002105074 0.002613046 16 1 0.001010494 -0.000884948 0.000148480 ------------------------------------------------------------------- Cartesian Forces: Max 0.004609705 RMS 0.002010378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004927954 RMS 0.001173741 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 Eigenvalues --- 0.00583 0.01330 0.01392 0.01969 0.02355 Eigenvalues --- 0.04010 0.04097 0.05274 0.05367 0.06242 Eigenvalues --- 0.06270 0.06418 0.06627 0.06739 0.06819 Eigenvalues --- 0.07878 0.07910 0.08204 0.08292 0.08685 Eigenvalues --- 0.09843 0.10221 0.15028 0.15048 0.15968 Eigenvalues --- 0.16811 0.19263 0.29726 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34449 Eigenvalues --- 0.34597 0.35844 0.38588 0.38656 0.40606 Eigenvalues --- 0.42204 0.478391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00301 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00301 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01085 0.00933 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00425 -0.00425 -0.00883 0.01085 -0.00933 A10 A11 A12 A13 A14 1 -0.01010 0.01349 0.00119 0.00883 -0.01349 A15 A16 A17 A18 A19 1 0.01010 0.00933 -0.01085 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00425 -0.00425 -0.00933 0.01085 0.00119 A25 A26 A27 A28 A29 1 0.00883 0.01010 -0.01349 -0.00883 0.01349 A30 D1 D2 D3 D4 1 -0.01010 -0.08360 -0.08277 -0.08947 -0.08864 D5 D6 D7 D8 D9 1 -0.09716 -0.08360 -0.08947 -0.09633 -0.08277 D10 D11 D12 D13 D14 1 -0.08864 0.20366 0.21090 0.20787 0.20787 D15 D16 D17 D18 D19 1 0.21511 0.21208 0.21090 0.21815 0.21511 D20 D21 D22 D23 D24 1 -0.09716 -0.09633 -0.08947 -0.08864 -0.08360 D25 D26 D27 D28 D29 1 -0.08277 -0.08947 -0.08360 -0.08864 -0.08277 D30 D31 D32 D33 D34 1 -0.09716 -0.09633 0.20366 0.21090 0.20787 D35 D36 D37 D38 D39 1 0.20787 0.21511 0.21208 0.21090 0.21815 D40 D41 D42 1 0.21511 -0.09716 -0.09633 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05320 0.00301 0.00000 0.00583 2 R2 0.00412 0.00000 -0.00004 0.01330 3 R3 0.00302 0.00000 0.00000 0.01392 4 R4 -0.05320 -0.00301 0.00000 0.01969 5 R5 0.00000 0.00000 0.00072 0.02355 6 R6 0.58290 0.00000 0.00000 0.04010 7 R7 -0.00412 0.00000 0.00000 0.04097 8 R8 -0.00302 0.00000 0.00000 0.05274 9 R9 -0.05320 0.00301 0.00000 0.05367 10 R10 -0.00302 0.00000 -0.00021 0.06242 11 R11 -0.00412 0.00000 0.00000 0.06270 12 R12 0.05320 -0.00301 0.00000 0.06418 13 R13 0.00000 0.00000 0.00000 0.06627 14 R14 0.00302 0.00000 0.00000 0.06739 15 R15 0.00412 0.00000 -0.00209 0.06819 16 R16 -0.58290 0.00000 0.00000 0.07878 17 A1 -0.04440 -0.01085 0.00121 0.07910 18 A2 -0.01459 0.00933 0.00000 0.08204 19 A3 -0.02110 -0.00119 0.00000 0.08292 20 A4 0.00000 0.00000 0.00000 0.08685 21 A5 -0.00700 0.00425 0.00000 0.09843 22 A6 0.00700 -0.00425 0.00005 0.10221 23 A7 -0.10999 -0.00883 0.00000 0.15028 24 A8 0.04440 0.01085 0.00000 0.15048 25 A9 0.01459 -0.00933 0.00000 0.15968 26 A10 -0.04322 -0.01010 0.00060 0.16811 27 A11 -0.00118 0.01349 0.00000 0.19263 28 A12 0.02110 0.00119 0.00078 0.29726 29 A13 -0.10999 0.00883 0.00000 0.34436 30 A14 -0.00118 -0.01349 0.00000 0.34436 31 A15 -0.04322 0.01010 0.00000 0.34436 32 A16 0.01459 0.00933 0.00000 0.34440 33 A17 0.04440 -0.01085 0.00000 0.34440 34 A18 0.02110 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00247 0.34449 36 A20 0.00700 0.00425 0.00000 0.34597 37 A21 -0.00700 -0.00425 -0.00924 0.35844 38 A22 -0.01459 -0.00933 0.00000 0.38588 39 A23 -0.04440 0.01085 -0.00473 0.38656 40 A24 -0.02110 0.00119 0.00000 0.40606 41 A25 0.10999 0.00883 0.00000 0.42204 42 A26 0.04322 0.01010 0.00023 0.47839 43 A27 0.00118 -0.01349 0.000001000.00000 44 A28 0.10999 -0.00883 0.000001000.00000 45 A29 0.00118 0.01349 0.000001000.00000 46 A30 0.04322 -0.01010 0.000001000.00000 47 D1 0.16509 -0.08360 0.000001000.00000 48 D2 0.16373 -0.08277 0.000001000.00000 49 D3 -0.00564 -0.08947 0.000001000.00000 50 D4 -0.00701 -0.08864 0.000001000.00000 51 D5 0.05559 -0.09716 0.000001000.00000 52 D6 0.16509 -0.08360 0.000001000.00000 53 D7 -0.00564 -0.08947 0.000001000.00000 54 D8 0.05423 -0.09633 0.000001000.00000 55 D9 0.16373 -0.08277 0.000001000.00000 56 D10 -0.00701 -0.08864 0.000001000.00000 57 D11 0.00000 0.20366 0.000001000.00000 58 D12 -0.00342 0.21090 0.000001000.00000 59 D13 0.01276 0.20787 0.000001000.00000 60 D14 -0.01276 0.20787 0.000001000.00000 61 D15 -0.01618 0.21511 0.000001000.00000 62 D16 0.00000 0.21208 0.000001000.00000 63 D17 0.00342 0.21090 0.000001000.00000 64 D18 0.00000 0.21815 0.000001000.00000 65 D19 0.01618 0.21511 0.000001000.00000 66 D20 -0.05559 -0.09716 0.000001000.00000 67 D21 -0.05423 -0.09633 0.000001000.00000 68 D22 0.00564 -0.08947 0.000001000.00000 69 D23 0.00701 -0.08864 0.000001000.00000 70 D24 -0.16509 -0.08360 0.000001000.00000 71 D25 -0.16373 -0.08277 0.000001000.00000 72 D26 0.00564 -0.08947 0.000001000.00000 73 D27 -0.16509 -0.08360 0.000001000.00000 74 D28 0.00701 -0.08864 0.000001000.00000 75 D29 -0.16373 -0.08277 0.000001000.00000 76 D30 0.05559 -0.09716 0.000001000.00000 77 D31 0.05423 -0.09633 0.000001000.00000 78 D32 0.00000 0.20366 0.000001000.00000 79 D33 -0.00342 0.21090 0.000001000.00000 80 D34 0.01276 0.20787 0.000001000.00000 81 D35 -0.01276 0.20787 0.000001000.00000 82 D36 -0.01618 0.21511 0.000001000.00000 83 D37 0.00000 0.21208 0.000001000.00000 84 D38 0.00342 0.21090 0.000001000.00000 85 D39 0.00000 0.21815 0.000001000.00000 86 D40 0.01618 0.21511 0.000001000.00000 87 D41 -0.05559 -0.09716 0.000001000.00000 88 D42 -0.05423 -0.09633 0.000001000.00000 RFO step: Lambda0=5.831131160D-03 Lambda=-4.21693860D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00592731 RMS(Int)= 0.00002261 Iteration 2 RMS(Cart)= 0.00002301 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60912 0.00134 0.00000 0.00276 0.00297 2.61209 R2 2.02938 -0.00012 0.00000 -0.00023 -0.00023 2.02915 R3 2.04236 -0.00493 0.00000 -0.01334 -0.01500 2.02736 R4 2.60912 0.00134 0.00000 0.00279 0.00297 2.61209 R5 2.03560 -0.00067 0.00000 -0.00081 -0.00081 2.03479 R6 4.02615 0.00103 0.00000 0.00523 0.00501 4.03117 R7 2.02938 -0.00012 0.00000 -0.00023 -0.00023 2.02915 R8 2.04236 -0.00493 0.00000 -0.01334 -0.01500 2.02736 R9 2.60912 0.00134 0.00000 0.00276 0.00297 2.61209 R10 2.04236 -0.00493 0.00000 -0.01334 -0.01500 2.02736 R11 2.02938 -0.00012 0.00000 -0.00023 -0.00023 2.02915 R12 2.60912 0.00134 0.00000 0.00279 0.00297 2.61209 R13 2.03560 -0.00067 0.00000 -0.00081 -0.00081 2.03479 R14 2.04236 -0.00493 0.00000 -0.01334 -0.01500 2.02736 R15 2.02938 -0.00012 0.00000 -0.00023 -0.00023 2.02915 R16 4.02615 0.00103 0.00000 0.00523 0.00501 4.03117 A1 2.08577 0.00018 0.00000 0.00299 0.00303 2.08880 A2 2.06747 0.00043 0.00000 0.00586 0.00687 2.07434 A3 2.01173 -0.00074 0.00000 -0.00884 -0.01031 2.00142 A4 2.12002 0.00106 0.00000 -0.00019 -0.00082 2.11921 A5 2.05459 -0.00057 0.00000 -0.00017 0.00019 2.05477 A6 2.05459 -0.00057 0.00000 -0.00013 0.00019 2.05477 A7 1.80829 -0.00031 0.00000 -0.00329 -0.00331 1.80498 A8 2.08577 0.00018 0.00000 0.00288 0.00303 2.08880 A9 2.06747 0.00043 0.00000 0.00595 0.00687 2.07434 A10 1.75917 0.00035 0.00000 0.00042 0.00063 1.75981 A11 1.59493 0.00018 0.00000 0.00254 0.00309 1.59801 A12 2.01173 -0.00074 0.00000 -0.00885 -0.01031 2.00142 A13 1.80829 -0.00031 0.00000 -0.00337 -0.00331 1.80498 A14 1.59493 0.00018 0.00000 0.00267 0.00309 1.59801 A15 1.75917 0.00035 0.00000 0.00032 0.00063 1.75981 A16 2.06747 0.00043 0.00000 0.00586 0.00687 2.07434 A17 2.08577 0.00018 0.00000 0.00299 0.00303 2.08880 A18 2.01173 -0.00074 0.00000 -0.00884 -0.01031 2.00142 A19 2.12002 0.00106 0.00000 -0.00019 -0.00082 2.11921 A20 2.05459 -0.00057 0.00000 -0.00017 0.00019 2.05477 A21 2.05459 -0.00057 0.00000 -0.00013 0.00019 2.05477 A22 2.06747 0.00043 0.00000 0.00595 0.00687 2.07434 A23 2.08577 0.00018 0.00000 0.00288 0.00303 2.08880 A24 2.01173 -0.00074 0.00000 -0.00885 -0.01031 2.00142 A25 1.80829 -0.00031 0.00000 -0.00337 -0.00331 1.80498 A26 1.75917 0.00035 0.00000 0.00032 0.00063 1.75981 A27 1.59493 0.00018 0.00000 0.00267 0.00309 1.59801 A28 1.80829 -0.00031 0.00000 -0.00329 -0.00331 1.80498 A29 1.59493 0.00018 0.00000 0.00254 0.00309 1.59801 A30 1.75917 0.00035 0.00000 0.00042 0.00063 1.75981 D1 3.06146 0.00036 0.00000 0.00701 0.00728 3.06874 D2 0.27493 0.00071 0.00000 0.00857 0.00863 0.28356 D3 -0.60677 -0.00012 0.00000 0.00442 0.00338 -0.60339 D4 2.88988 0.00023 0.00000 0.00597 0.00473 2.89461 D5 -1.12415 -0.00005 0.00000 -0.00662 -0.00737 -1.13151 D6 -3.06146 -0.00036 0.00000 -0.00621 -0.00728 -3.06874 D7 0.60677 0.00012 0.00000 -0.00356 -0.00338 0.60339 D8 1.66239 -0.00040 0.00000 -0.00818 -0.00872 1.65367 D9 -0.27493 -0.00071 0.00000 -0.00778 -0.00863 -0.28356 D10 -2.88988 -0.00023 0.00000 -0.00513 -0.00473 -2.89461 D11 0.00000 0.00000 0.00000 -0.00097 0.00000 0.00000 D12 2.09007 0.00045 0.00000 0.00536 0.00750 2.09758 D13 -2.16761 -0.00022 0.00000 -0.00306 -0.00230 -2.16991 D14 2.16761 0.00022 0.00000 0.00109 0.00230 2.16991 D15 -2.02551 0.00067 0.00000 0.00742 0.00981 -2.01570 D16 0.00000 0.00000 0.00000 -0.00101 0.00000 0.00000 D17 -2.09007 -0.00045 0.00000 -0.00737 -0.00750 -2.09758 D18 0.00000 0.00000 0.00000 -0.00104 0.00000 0.00000 D19 2.02551 -0.00067 0.00000 -0.00946 -0.00981 2.01570 D20 1.12415 0.00005 0.00000 0.00754 0.00737 1.13151 D21 -1.66239 0.00040 0.00000 0.00910 0.00872 -1.65367 D22 -0.60677 -0.00012 0.00000 0.00442 0.00338 -0.60339 D23 2.88988 0.00023 0.00000 0.00597 0.00473 2.89461 D24 3.06146 0.00036 0.00000 0.00701 0.00728 3.06874 D25 0.27493 0.00071 0.00000 0.00857 0.00863 0.28356 D26 0.60677 0.00012 0.00000 -0.00356 -0.00338 0.60339 D27 -3.06146 -0.00036 0.00000 -0.00621 -0.00728 -3.06874 D28 -2.88988 -0.00023 0.00000 -0.00513 -0.00473 -2.89461 D29 -0.27493 -0.00071 0.00000 -0.00778 -0.00863 -0.28356 D30 1.12415 0.00005 0.00000 0.00754 0.00737 1.13151 D31 -1.66239 0.00040 0.00000 0.00910 0.00872 -1.65367 D32 0.00000 0.00000 0.00000 -0.00097 0.00000 0.00000 D33 -2.09007 -0.00045 0.00000 -0.00737 -0.00750 -2.09758 D34 2.16761 0.00022 0.00000 0.00109 0.00230 2.16991 D35 -2.16761 -0.00022 0.00000 -0.00306 -0.00230 -2.16991 D36 2.02551 -0.00067 0.00000 -0.00946 -0.00981 2.01570 D37 0.00000 0.00000 0.00000 -0.00101 0.00000 0.00000 D38 2.09007 0.00045 0.00000 0.00536 0.00750 2.09758 D39 0.00000 0.00000 0.00000 -0.00104 0.00000 0.00000 D40 -2.02551 0.00067 0.00000 0.00742 0.00981 -2.01570 D41 -1.12415 -0.00005 0.00000 -0.00662 -0.00737 -1.13151 D42 1.66239 -0.00040 0.00000 -0.00818 -0.00872 1.65367 Item Value Threshold Converged? Maximum Force 0.004928 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.022046 0.001800 NO RMS Displacement 0.006328 0.001200 NO Predicted change in Energy=-2.082163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083296 -0.572497 0.221375 2 6 0 0.092572 0.342181 1.242685 3 6 0 1.185745 0.279061 2.086265 4 6 0 0.909025 -1.567544 3.117779 5 6 0 -0.267363 -2.059734 2.584395 6 6 0 -0.360016 -2.419102 1.252888 7 1 0 -0.975738 -0.538716 -0.374790 8 1 0 -0.772570 0.885148 1.583474 9 1 0 -1.182579 -1.850915 3.111838 10 1 0 0.496896 -2.849813 0.772096 11 1 0 -1.304801 -2.734612 0.851838 12 1 0 0.781191 -0.952658 -0.287654 13 1 0 1.260593 0.961917 2.911560 14 1 0 2.127047 -0.049556 1.690117 15 1 0 1.842752 -1.946710 2.749868 16 1 0 0.931531 -1.233979 4.138187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382259 0.000000 3 C 2.411106 1.382259 0.000000 4 C 3.219313 2.798146 2.133201 0.000000 5 C 2.798146 2.774695 2.798146 1.382259 0.000000 6 C 2.133201 2.798146 3.219313 2.411106 1.382259 7 H 1.073781 2.129199 3.376027 4.099860 3.401774 8 H 2.110721 1.076764 2.110721 3.346275 3.151097 9 H 3.346275 3.151097 3.346275 2.110721 1.076764 10 H 2.413728 3.251731 3.462860 2.704864 2.119609 11 H 2.562089 3.401774 4.099860 3.376027 2.129199 12 H 1.072833 2.119609 2.704864 3.462860 3.251731 13 H 3.376027 2.129199 1.073781 2.562089 3.401774 14 H 2.704864 2.119609 1.072833 2.413728 3.251731 15 H 3.462860 3.251731 2.413728 1.072833 2.119609 16 H 4.099860 3.401774 2.562089 1.073781 2.129199 6 7 8 9 10 6 C 0.000000 7 H 2.562089 0.000000 8 H 3.346275 2.429704 0.000000 9 H 2.110721 3.731115 3.160703 0.000000 10 H 1.072833 2.970718 4.027382 3.048414 0.000000 11 H 1.073781 2.536701 3.731115 2.429704 1.807136 12 H 2.413728 1.807136 3.048414 4.027382 2.191596 13 H 4.099860 4.248902 2.429704 3.731115 4.437321 14 H 3.462860 3.759042 3.048414 4.027382 3.367728 15 H 2.704864 4.437321 4.027382 3.048414 2.557050 16 H 3.376027 4.948538 3.731115 2.429704 3.759042 11 12 13 14 15 11 H 0.000000 12 H 2.970718 0.000000 13 H 4.948538 3.759042 0.000000 14 H 4.437321 2.557050 1.807136 0.000000 15 H 3.759042 3.367728 2.970718 2.191596 0.000000 16 H 4.248902 4.437321 2.536701 2.970718 1.807136 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 1.205553 1.066600 0.179212 2 6 0 0.000000 1.387348 -0.416105 3 6 0 -1.205553 1.066600 0.179212 4 6 0 -1.205553 -1.066600 0.179212 5 6 0 0.000000 -1.387348 -0.416105 6 6 0 1.205553 -1.066600 0.179212 7 1 0 2.124451 1.268351 -0.338406 8 1 0 0.000000 1.580352 -1.475431 9 1 0 0.000000 -1.580352 -1.475431 10 1 0 1.278525 -1.095798 1.249163 11 1 0 2.124451 -1.268351 -0.338406 12 1 0 1.278525 1.095798 1.249163 13 1 0 -2.124451 1.268351 -0.338406 14 1 0 -1.278525 1.095798 1.249163 15 1 0 -1.278525 -1.095798 1.249163 16 1 0 -2.124451 -1.268351 -0.338406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5375696 3.7717263 2.3871803 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9935613670 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) (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= 4900145. SCF Done: E(RHF) = -231.602729072 A.U. after 9 cycles Convg = 0.4016D-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 -0.001344645 0.001052769 0.001085890 2 6 0.001588648 0.001171389 -0.001615948 3 6 -0.001875166 0.000696777 0.000306275 4 6 -0.001930120 0.000330057 0.000511124 5 6 0.001069380 -0.002293788 0.000319700 6 6 -0.001399599 0.000686050 0.001290739 7 1 0.000024436 0.000454207 -0.000279725 8 1 0.000057758 -0.001221997 0.000518692 9 1 0.000395328 0.001030674 -0.000739650 10 1 0.000923803 -0.000189503 -0.000501231 11 1 -0.000113487 -0.000466180 0.000234403 12 1 0.000872391 -0.000532585 -0.000309586 13 1 0.000069782 0.000484635 -0.000213089 14 1 0.000839110 -0.000554918 -0.000358493 15 1 0.000890522 -0.000211836 -0.000550139 16 1 -0.000068141 -0.000435752 0.000301039 ------------------------------------------------------------------- Cartesian Forces: Max 0.002293788 RMS 0.000897111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001038584 RMS 0.000397600 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 Eigenvalues --- 0.00584 0.01398 0.01675 0.01912 0.01970 Eigenvalues --- 0.04010 0.04091 0.05266 0.05350 0.05564 Eigenvalues --- 0.06249 0.06259 0.06413 0.06603 0.06740 Eigenvalues --- 0.07754 0.07867 0.08193 0.08280 0.08667 Eigenvalues --- 0.09825 0.10248 0.15020 0.15039 0.15922 Eigenvalues --- 0.17030 0.19223 0.29290 0.34422 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34597 0.37506 0.38565 0.38624 0.40589 Eigenvalues --- 0.42215 0.485681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00303 0.00000 0.00000 -0.00303 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00303 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00303 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01093 0.00938 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00427 -0.00427 -0.00888 0.01093 -0.00938 A10 A11 A12 A13 A14 1 -0.01013 0.01356 0.00119 0.00888 -0.01356 A15 A16 A17 A18 A19 1 0.01013 0.00938 -0.01093 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00427 -0.00427 -0.00938 0.01093 0.00119 A25 A26 A27 A28 A29 1 0.00888 0.01013 -0.01356 -0.00888 0.01356 A30 D1 D2 D3 D4 1 -0.01013 -0.08367 -0.08284 -0.08963 -0.08880 D5 D6 D7 D8 D9 1 -0.09733 -0.08367 -0.08963 -0.09649 -0.08284 D10 D11 D12 D13 D14 1 -0.08880 0.20347 0.21080 0.20776 0.20776 D15 D16 D17 D18 D19 1 0.21509 0.21204 0.21080 0.21813 0.21509 D20 D21 D22 D23 D24 1 -0.09733 -0.09649 -0.08963 -0.08880 -0.08367 D25 D26 D27 D28 D29 1 -0.08284 -0.08963 -0.08367 -0.08880 -0.08284 D30 D31 D32 D33 D34 1 -0.09733 -0.09649 0.20347 0.21080 0.20776 D35 D36 D37 D38 D39 1 0.20776 0.21509 0.21204 0.21080 0.21813 D40 D41 D42 1 0.21509 -0.09733 -0.09649 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05324 0.00303 0.00000 0.00584 2 R2 0.00411 0.00000 0.00000 0.01398 3 R3 0.00302 0.00000 0.00039 0.01675 4 R4 -0.05324 -0.00303 -0.00065 0.01912 5 R5 0.00000 0.00000 0.00000 0.01970 6 R6 0.58274 0.00000 0.00000 0.04010 7 R7 -0.00411 0.00000 0.00000 0.04091 8 R8 -0.00302 0.00000 0.00000 0.05266 9 R9 -0.05324 0.00303 0.00000 0.05350 10 R10 -0.00302 0.00000 0.00000 0.05564 11 R11 -0.00411 0.00000 0.00000 0.06249 12 R12 0.05324 -0.00303 0.00000 0.06259 13 R13 0.00000 0.00000 0.00000 0.06413 14 R14 0.00302 0.00000 0.00000 0.06603 15 R15 0.00411 0.00000 0.00000 0.06740 16 R16 -0.58274 0.00000 -0.00027 0.07754 17 A1 -0.04426 -0.01093 0.00000 0.07867 18 A2 -0.01473 0.00938 0.00000 0.08193 19 A3 -0.02099 -0.00119 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08667 21 A5 -0.00701 0.00427 0.00000 0.09825 22 A6 0.00701 -0.00427 -0.00017 0.10248 23 A7 -0.10981 -0.00888 0.00000 0.15020 24 A8 0.04426 0.01093 0.00000 0.15039 25 A9 0.01473 -0.00938 0.00000 0.15922 26 A10 -0.04293 -0.01013 -0.00040 0.17030 27 A11 -0.00070 0.01356 0.00000 0.19223 28 A12 0.02099 0.00119 0.00140 0.29290 29 A13 -0.10981 0.00888 -0.00016 0.34422 30 A14 -0.00070 -0.01356 0.00000 0.34436 31 A15 -0.04293 0.01013 0.00000 0.34436 32 A16 0.01473 0.00938 0.00000 0.34436 33 A17 0.04426 -0.01093 0.00000 0.34440 34 A18 0.02099 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00701 0.00427 0.00000 0.34597 37 A21 -0.00701 -0.00427 0.00203 0.37506 38 A22 -0.01473 -0.00938 0.00000 0.38565 39 A23 -0.04426 0.01093 0.00017 0.38624 40 A24 -0.02099 0.00119 0.00000 0.40589 41 A25 0.10981 0.00888 0.00000 0.42215 42 A26 0.04293 0.01013 -0.00263 0.48568 43 A27 0.00070 -0.01356 0.000001000.00000 44 A28 0.10981 -0.00888 0.000001000.00000 45 A29 0.00070 0.01356 0.000001000.00000 46 A30 0.04293 -0.01013 0.000001000.00000 47 D1 0.16529 -0.08367 0.000001000.00000 48 D2 0.16392 -0.08284 0.000001000.00000 49 D3 -0.00584 -0.08963 0.000001000.00000 50 D4 -0.00721 -0.08880 0.000001000.00000 51 D5 0.05575 -0.09733 0.000001000.00000 52 D6 0.16529 -0.08367 0.000001000.00000 53 D7 -0.00584 -0.08963 0.000001000.00000 54 D8 0.05438 -0.09649 0.000001000.00000 55 D9 0.16392 -0.08284 0.000001000.00000 56 D10 -0.00721 -0.08880 0.000001000.00000 57 D11 0.00000 0.20347 0.000001000.00000 58 D12 -0.00355 0.21080 0.000001000.00000 59 D13 0.01260 0.20776 0.000001000.00000 60 D14 -0.01260 0.20776 0.000001000.00000 61 D15 -0.01615 0.21509 0.000001000.00000 62 D16 0.00000 0.21204 0.000001000.00000 63 D17 0.00355 0.21080 0.000001000.00000 64 D18 0.00000 0.21813 0.000001000.00000 65 D19 0.01615 0.21509 0.000001000.00000 66 D20 -0.05575 -0.09733 0.000001000.00000 67 D21 -0.05438 -0.09649 0.000001000.00000 68 D22 0.00584 -0.08963 0.000001000.00000 69 D23 0.00721 -0.08880 0.000001000.00000 70 D24 -0.16529 -0.08367 0.000001000.00000 71 D25 -0.16392 -0.08284 0.000001000.00000 72 D26 0.00584 -0.08963 0.000001000.00000 73 D27 -0.16529 -0.08367 0.000001000.00000 74 D28 0.00721 -0.08880 0.000001000.00000 75 D29 -0.16392 -0.08284 0.000001000.00000 76 D30 0.05575 -0.09733 0.000001000.00000 77 D31 0.05438 -0.09649 0.000001000.00000 78 D32 0.00000 0.20347 0.000001000.00000 79 D33 -0.00355 0.21080 0.000001000.00000 80 D34 0.01260 0.20776 0.000001000.00000 81 D35 -0.01260 0.20776 0.000001000.00000 82 D36 -0.01615 0.21509 0.000001000.00000 83 D37 0.00000 0.21204 0.000001000.00000 84 D38 0.00355 0.21080 0.000001000.00000 85 D39 0.00000 0.21813 0.000001000.00000 86 D40 0.01615 0.21509 0.000001000.00000 87 D41 -0.05575 -0.09733 0.000001000.00000 88 D42 -0.05438 -0.09649 0.000001000.00000 RFO step: Lambda0=5.844879565D-03 Lambda=-6.52929215D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00378275 RMS(Int)= 0.00001689 Iteration 2 RMS(Cart)= 0.00001567 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61209 -0.00075 0.00000 -0.00117 -0.00084 2.61125 R2 2.02915 0.00015 0.00000 0.00036 0.00036 2.02952 R3 2.02736 0.00104 0.00000 0.00284 0.00028 2.02764 R4 2.61209 -0.00075 0.00000 -0.00112 -0.00084 2.61125 R5 2.03479 -0.00050 0.00000 -0.00058 -0.00058 2.03421 R6 4.03117 0.00090 0.00000 0.00465 0.00431 4.03548 R7 2.02915 0.00015 0.00000 0.00036 0.00036 2.02952 R8 2.02736 0.00104 0.00000 0.00284 0.00028 2.02764 R9 2.61209 -0.00075 0.00000 -0.00117 -0.00084 2.61125 R10 2.02736 0.00104 0.00000 0.00284 0.00028 2.02764 R11 2.02915 0.00015 0.00000 0.00036 0.00036 2.02952 R12 2.61209 -0.00075 0.00000 -0.00112 -0.00084 2.61125 R13 2.03479 -0.00050 0.00000 -0.00058 -0.00058 2.03421 R14 2.02736 0.00104 0.00000 0.00284 0.00028 2.02764 R15 2.02915 0.00015 0.00000 0.00036 0.00036 2.02952 R16 4.03117 0.00090 0.00000 0.00465 0.00431 4.03548 A1 2.08880 -0.00016 0.00000 0.00035 0.00041 2.08922 A2 2.07434 0.00001 0.00000 0.00071 0.00225 2.07659 A3 2.00142 0.00005 0.00000 0.00040 -0.00187 1.99955 A4 2.11921 0.00068 0.00000 0.00007 -0.00090 2.11831 A5 2.05477 -0.00041 0.00000 -0.00125 -0.00072 2.05405 A6 2.05477 -0.00041 0.00000 -0.00119 -0.00072 2.05405 A7 1.80498 0.00002 0.00000 -0.00147 -0.00149 1.80349 A8 2.08880 -0.00016 0.00000 0.00019 0.00041 2.08922 A9 2.07434 0.00001 0.00000 0.00085 0.00225 2.07659 A10 1.75981 0.00039 0.00000 -0.00007 0.00026 1.76006 A11 1.59801 -0.00022 0.00000 -0.00119 -0.00035 1.59767 A12 2.00142 0.00005 0.00000 0.00038 -0.00187 1.99955 A13 1.80498 0.00002 0.00000 -0.00160 -0.00149 1.80349 A14 1.59801 -0.00022 0.00000 -0.00099 -0.00035 1.59767 A15 1.75981 0.00039 0.00000 -0.00021 0.00026 1.76006 A16 2.07434 0.00001 0.00000 0.00071 0.00225 2.07659 A17 2.08880 -0.00016 0.00000 0.00035 0.00041 2.08922 A18 2.00142 0.00005 0.00000 0.00040 -0.00187 1.99955 A19 2.11921 0.00068 0.00000 0.00007 -0.00090 2.11831 A20 2.05477 -0.00041 0.00000 -0.00125 -0.00072 2.05405 A21 2.05477 -0.00041 0.00000 -0.00119 -0.00072 2.05405 A22 2.07434 0.00001 0.00000 0.00085 0.00225 2.07659 A23 2.08880 -0.00016 0.00000 0.00019 0.00041 2.08922 A24 2.00142 0.00005 0.00000 0.00038 -0.00187 1.99955 A25 1.80498 0.00002 0.00000 -0.00160 -0.00149 1.80349 A26 1.75981 0.00039 0.00000 -0.00021 0.00026 1.76006 A27 1.59801 -0.00022 0.00000 -0.00099 -0.00035 1.59767 A28 1.80498 0.00002 0.00000 -0.00147 -0.00149 1.80349 A29 1.59801 -0.00022 0.00000 -0.00119 -0.00035 1.59767 A30 1.75981 0.00039 0.00000 -0.00007 0.00026 1.76006 D1 3.06874 0.00001 0.00000 0.00264 0.00306 3.07180 D2 0.28356 0.00055 0.00000 0.01038 0.01049 0.29404 D3 -0.60339 -0.00017 0.00000 0.00576 0.00415 -0.59924 D4 2.89461 0.00038 0.00000 0.01350 0.01158 2.90619 D5 -1.13151 0.00041 0.00000 -0.00243 -0.00359 -1.13510 D6 -3.06874 -0.00001 0.00000 -0.00141 -0.00306 -3.07180 D7 0.60339 0.00017 0.00000 -0.00444 -0.00415 0.59924 D8 1.65367 -0.00013 0.00000 -0.01019 -0.01102 1.64265 D9 -0.28356 -0.00055 0.00000 -0.00917 -0.01049 -0.29404 D10 -2.89461 -0.00038 0.00000 -0.01220 -0.01158 -2.90619 D11 0.00000 0.00000 0.00000 -0.00149 0.00000 0.00000 D12 2.09758 -0.00005 0.00000 -0.00131 0.00199 2.09957 D13 -2.16991 0.00000 0.00000 -0.00115 0.00002 -2.16988 D14 2.16991 0.00000 0.00000 -0.00189 -0.00002 2.16988 D15 -2.01570 -0.00005 0.00000 -0.00171 0.00197 -2.01373 D16 0.00000 0.00000 0.00000 -0.00155 0.00000 0.00000 D17 -2.09758 0.00005 0.00000 -0.00178 -0.00199 -2.09957 D18 0.00000 0.00000 0.00000 -0.00160 0.00000 0.00000 D19 2.01570 0.00005 0.00000 -0.00144 -0.00197 2.01373 D20 1.13151 -0.00041 0.00000 0.00386 0.00359 1.13510 D21 -1.65367 0.00013 0.00000 0.01160 0.01102 -1.64265 D22 -0.60339 -0.00017 0.00000 0.00576 0.00415 -0.59924 D23 2.89461 0.00038 0.00000 0.01350 0.01158 2.90619 D24 3.06874 0.00001 0.00000 0.00264 0.00306 3.07180 D25 0.28356 0.00055 0.00000 0.01038 0.01049 0.29404 D26 0.60339 0.00017 0.00000 -0.00444 -0.00415 0.59924 D27 -3.06874 -0.00001 0.00000 -0.00141 -0.00306 -3.07180 D28 -2.89461 -0.00038 0.00000 -0.01220 -0.01158 -2.90619 D29 -0.28356 -0.00055 0.00000 -0.00917 -0.01049 -0.29404 D30 1.13151 -0.00041 0.00000 0.00386 0.00359 1.13510 D31 -1.65367 0.00013 0.00000 0.01160 0.01102 -1.64265 D32 0.00000 0.00000 0.00000 -0.00149 0.00000 0.00000 D33 -2.09758 0.00005 0.00000 -0.00178 -0.00199 -2.09957 D34 2.16991 0.00000 0.00000 -0.00189 -0.00002 2.16988 D35 -2.16991 0.00000 0.00000 -0.00115 0.00002 -2.16988 D36 2.01570 0.00005 0.00000 -0.00144 -0.00197 2.01373 D37 0.00000 0.00000 0.00000 -0.00155 0.00000 0.00000 D38 2.09758 -0.00005 0.00000 -0.00131 0.00199 2.09957 D39 0.00000 0.00000 0.00000 -0.00160 0.00000 0.00000 D40 -2.01570 -0.00005 0.00000 -0.00171 0.00197 -2.01373 D41 -1.13151 0.00041 0.00000 -0.00243 -0.00359 -1.13510 D42 1.65367 -0.00013 0.00000 -0.01019 -0.01102 1.64265 Item Value Threshold Converged? Maximum Force 0.001039 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.021357 0.001800 NO RMS Displacement 0.003709 0.001200 NO Predicted change in Energy=-2.460132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082229 -0.571499 0.221088 2 6 0 0.091745 0.341641 1.243494 3 6 0 1.186083 0.279569 2.084908 4 6 0 0.909068 -1.569010 3.117524 5 6 0 -0.267940 -2.058602 2.584270 6 6 0 -0.359245 -2.420079 1.253705 7 1 0 -0.974150 -0.538084 -0.376222 8 1 0 -0.776217 0.875607 1.590312 9 1 0 -1.183102 -1.839613 3.107034 10 1 0 0.497362 -2.850799 0.772050 11 1 0 -1.303587 -2.736483 0.851804 12 1 0 0.781857 -0.952309 -0.288446 13 1 0 1.262233 0.962583 2.910203 14 1 0 2.127859 -0.049109 1.689540 15 1 0 1.843364 -1.947599 2.750037 16 1 0 0.932795 -1.235816 4.138228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381813 0.000000 3 C 2.409721 1.381813 0.000000 4 C 3.219788 2.798320 2.135481 0.000000 5 C 2.798320 2.772764 2.798320 1.381813 0.000000 6 C 2.135481 2.798320 3.219788 2.409721 1.381813 7 H 1.073973 2.129208 3.375251 4.100680 3.402237 8 H 2.109623 1.076457 2.109623 3.338969 3.139408 9 H 3.338969 3.139408 3.338969 2.109623 1.076457 10 H 2.415510 3.252454 3.463688 2.704391 2.120708 11 H 2.564502 3.402237 4.100680 3.375251 2.129208 12 H 1.072980 2.120708 2.704391 3.463688 3.252454 13 H 3.375251 2.129208 1.073973 2.564502 3.402237 14 H 2.704391 2.120708 1.072980 2.415510 3.252454 15 H 3.463688 3.252454 2.415510 1.072980 2.120708 16 H 4.100680 3.402237 2.564502 1.073973 2.129208 6 7 8 9 10 6 C 0.000000 7 H 2.564502 0.000000 8 H 3.338969 2.430011 0.000000 9 H 2.109623 3.724340 3.136626 0.000000 10 H 1.072980 2.971956 4.022146 3.049361 0.000000 11 H 1.073973 2.539593 3.724340 2.430011 1.806335 12 H 2.415510 1.806335 3.049361 4.022146 2.193138 13 H 4.100680 4.248999 2.430011 3.724340 4.438311 14 H 3.463688 3.758847 3.049361 4.022146 3.368943 15 H 2.704391 4.438311 4.022146 3.049361 2.557327 16 H 3.375251 4.950104 3.724340 2.430011 3.758847 11 12 13 14 15 11 H 0.000000 12 H 2.971956 0.000000 13 H 4.950104 3.758847 0.000000 14 H 4.438311 2.557327 1.806335 0.000000 15 H 3.758847 3.368943 2.971956 2.193138 0.000000 16 H 4.248999 4.438311 2.539593 2.971956 1.806335 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 1.204861 1.067741 0.179640 2 6 0 0.000000 1.386382 -0.417172 3 6 0 -1.204861 1.067741 0.179640 4 6 0 -1.204861 -1.067741 0.179640 5 6 0 0.000000 -1.386382 -0.417172 6 6 0 1.204861 -1.067741 0.179640 7 1 0 2.124500 1.269796 -0.336941 8 1 0 0.000000 1.568313 -1.478144 9 1 0 0.000000 -1.568313 -1.478144 10 1 0 1.278664 -1.096569 1.249690 11 1 0 2.124500 -1.269796 -0.336941 12 1 0 1.278664 1.096569 1.249690 13 1 0 -2.124500 1.269796 -0.336941 14 1 0 -1.278664 1.096569 1.249690 15 1 0 -1.278664 -1.096569 1.249690 16 1 0 -2.124500 -1.269796 -0.336941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5388612 3.7704907 2.3880838 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0085070210 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= 4900145. SCF Done: E(RHF) = -231.602760222 A.U. after 9 cycles Convg = 0.2785D-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 -0.001746346 0.000618525 0.000440881 2 6 0.001789206 0.000544747 -0.001466284 3 6 -0.001367700 0.000872606 0.000997311 4 6 -0.001392529 0.000706919 0.001089863 5 6 0.001422698 -0.001901029 -0.000100074 6 6 -0.001771175 0.000452839 0.000533433 7 1 -0.000011022 0.000353333 -0.000033912 8 1 0.000062515 -0.000616253 0.000238856 9 1 0.000228778 0.000493249 -0.000380912 10 1 0.000956042 -0.000209036 -0.000167446 11 1 -0.000094259 -0.000202122 0.000276365 12 1 0.000949807 -0.000250648 -0.000144202 13 1 -0.000108667 0.000287811 -0.000177404 14 1 0.000634161 -0.000462455 -0.000608052 15 1 0.000640396 -0.000420842 -0.000631297 16 1 -0.000191904 -0.000267644 0.000132874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001901029 RMS 0.000805342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000922328 RMS 0.000350562 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 Eigenvalues --- 0.00584 0.01401 0.01543 0.01921 0.01976 Eigenvalues --- 0.04011 0.04089 0.05263 0.05348 0.05740 Eigenvalues --- 0.06260 0.06282 0.06412 0.06589 0.06740 Eigenvalues --- 0.07709 0.07861 0.08188 0.08276 0.08664 Eigenvalues --- 0.09812 0.10243 0.14982 0.15003 0.15900 Eigenvalues --- 0.17033 0.19207 0.28642 0.34412 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34597 0.37644 0.37712 0.38563 0.40581 Eigenvalues --- 0.42219 0.483301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00304 0.00000 0.00000 -0.00304 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00304 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00304 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01094 0.00940 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00436 -0.00436 -0.00890 0.01094 -0.00940 A10 A11 A12 A13 A14 1 -0.01014 0.01359 0.00119 0.00890 -0.01359 A15 A16 A17 A18 A19 1 0.01014 0.00940 -0.01094 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00436 -0.00436 -0.00940 0.01094 0.00119 A25 A26 A27 A28 A29 1 0.00890 0.01014 -0.01359 -0.00890 0.01359 A30 D1 D2 D3 D4 1 -0.01014 -0.08364 -0.08277 -0.08962 -0.08874 D5 D6 D7 D8 D9 1 -0.09733 -0.08364 -0.08962 -0.09646 -0.08277 D10 D11 D12 D13 D14 1 -0.08874 0.20346 0.21081 0.20776 0.20776 D15 D16 D17 D18 D19 1 0.21512 0.21207 0.21081 0.21817 0.21512 D20 D21 D22 D23 D24 1 -0.09733 -0.09646 -0.08962 -0.08874 -0.08364 D25 D26 D27 D28 D29 1 -0.08277 -0.08962 -0.08364 -0.08874 -0.08277 D30 D31 D32 D33 D34 1 -0.09733 -0.09646 0.20346 0.21081 0.20776 D35 D36 D37 D38 D39 1 0.20776 0.21512 0.21207 0.21081 0.21817 D40 D41 D42 1 0.21512 -0.09733 -0.09646 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05328 0.00304 0.00000 0.00584 2 R2 0.00411 0.00000 0.00000 0.01401 3 R3 0.00302 0.00000 0.00046 0.01543 4 R4 -0.05328 -0.00304 0.00021 0.01921 5 R5 0.00000 0.00000 0.00000 0.01976 6 R6 0.58263 0.00000 0.00000 0.04011 7 R7 -0.00411 0.00000 0.00000 0.04089 8 R8 -0.00302 0.00000 0.00000 0.05263 9 R9 -0.05328 0.00304 0.00000 0.05348 10 R10 -0.00302 0.00000 0.00038 0.05740 11 R11 -0.00411 0.00000 0.00000 0.06260 12 R12 0.05328 -0.00304 -0.00017 0.06282 13 R13 0.00000 0.00000 0.00000 0.06412 14 R14 0.00302 0.00000 0.00000 0.06589 15 R15 0.00411 0.00000 0.00000 0.06740 16 R16 -0.58263 0.00000 -0.00009 0.07709 17 A1 -0.04414 -0.01094 0.00000 0.07861 18 A2 -0.01462 0.00940 0.00000 0.08188 19 A3 -0.02088 -0.00119 0.00000 0.08276 20 A4 0.00000 0.00000 0.00000 0.08664 21 A5 -0.00699 0.00436 0.00000 0.09812 22 A6 0.00699 -0.00436 0.00003 0.10243 23 A7 -0.10982 -0.00890 0.00000 0.14982 24 A8 0.04414 0.01094 0.00000 0.15003 25 A9 0.01462 -0.00940 0.00000 0.15900 26 A10 -0.04282 -0.01014 -0.00021 0.17033 27 A11 -0.00059 0.01359 0.00000 0.19207 28 A12 0.02088 0.00119 0.00174 0.28642 29 A13 -0.10982 0.00890 -0.00034 0.34412 30 A14 -0.00059 -0.01359 0.00000 0.34436 31 A15 -0.04282 0.01014 0.00000 0.34436 32 A16 0.01462 0.00940 0.00000 0.34436 33 A17 0.04414 -0.01094 0.00000 0.34440 34 A18 0.02088 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00699 0.00436 0.00000 0.34597 37 A21 -0.00699 -0.00436 -0.00017 0.37644 38 A22 -0.01462 -0.00940 0.00188 0.37712 39 A23 -0.04414 0.01094 0.00000 0.38563 40 A24 -0.02088 0.00119 0.00000 0.40581 41 A25 0.10982 0.00890 0.00000 0.42219 42 A26 0.04282 0.01014 -0.00191 0.48330 43 A27 0.00059 -0.01359 0.000001000.00000 44 A28 0.10982 -0.00890 0.000001000.00000 45 A29 0.00059 0.01359 0.000001000.00000 46 A30 0.04282 -0.01014 0.000001000.00000 47 D1 0.16540 -0.08364 0.000001000.00000 48 D2 0.16400 -0.08277 0.000001000.00000 49 D3 -0.00589 -0.08962 0.000001000.00000 50 D4 -0.00729 -0.08874 0.000001000.00000 51 D5 0.05590 -0.09733 0.000001000.00000 52 D6 0.16540 -0.08364 0.000001000.00000 53 D7 -0.00589 -0.08962 0.000001000.00000 54 D8 0.05451 -0.09646 0.000001000.00000 55 D9 0.16400 -0.08277 0.000001000.00000 56 D10 -0.00729 -0.08874 0.000001000.00000 57 D11 0.00000 0.20346 0.000001000.00000 58 D12 -0.00356 0.21081 0.000001000.00000 59 D13 0.01255 0.20776 0.000001000.00000 60 D14 -0.01255 0.20776 0.000001000.00000 61 D15 -0.01611 0.21512 0.000001000.00000 62 D16 0.00000 0.21207 0.000001000.00000 63 D17 0.00356 0.21081 0.000001000.00000 64 D18 0.00000 0.21817 0.000001000.00000 65 D19 0.01611 0.21512 0.000001000.00000 66 D20 -0.05590 -0.09733 0.000001000.00000 67 D21 -0.05451 -0.09646 0.000001000.00000 68 D22 0.00589 -0.08962 0.000001000.00000 69 D23 0.00729 -0.08874 0.000001000.00000 70 D24 -0.16540 -0.08364 0.000001000.00000 71 D25 -0.16400 -0.08277 0.000001000.00000 72 D26 0.00589 -0.08962 0.000001000.00000 73 D27 -0.16540 -0.08364 0.000001000.00000 74 D28 0.00729 -0.08874 0.000001000.00000 75 D29 -0.16400 -0.08277 0.000001000.00000 76 D30 0.05590 -0.09733 0.000001000.00000 77 D31 0.05451 -0.09646 0.000001000.00000 78 D32 0.00000 0.20346 0.000001000.00000 79 D33 -0.00356 0.21081 0.000001000.00000 80 D34 0.01255 0.20776 0.000001000.00000 81 D35 -0.01255 0.20776 0.000001000.00000 82 D36 -0.01611 0.21512 0.000001000.00000 83 D37 0.00000 0.21207 0.000001000.00000 84 D38 0.00356 0.21081 0.000001000.00000 85 D39 0.00000 0.21817 0.000001000.00000 86 D40 0.01611 0.21512 0.000001000.00000 87 D41 -0.05590 -0.09733 0.000001000.00000 88 D42 -0.05451 -0.09646 0.000001000.00000 RFO step: Lambda0=5.844637088D-03 Lambda=-4.70359379D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00251500 RMS(Int)= 0.00000761 Iteration 2 RMS(Cart)= 0.00000796 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61125 -0.00039 0.00000 -0.00041 -0.00019 2.61105 R2 2.02952 0.00004 0.00000 -0.00009 -0.00009 2.02943 R3 2.02764 0.00092 0.00000 0.00214 0.00046 2.02810 R4 2.61125 -0.00039 0.00000 -0.00038 -0.00019 2.61105 R5 2.03421 -0.00028 0.00000 -0.00003 -0.00003 2.03418 R6 4.03548 0.00078 0.00000 0.00864 0.00841 4.04389 R7 2.02952 0.00004 0.00000 -0.00009 -0.00009 2.02943 R8 2.02764 0.00092 0.00000 0.00214 0.00046 2.02810 R9 2.61125 -0.00039 0.00000 -0.00041 -0.00019 2.61105 R10 2.02764 0.00092 0.00000 0.00214 0.00046 2.02810 R11 2.02952 0.00004 0.00000 -0.00009 -0.00009 2.02943 R12 2.61125 -0.00039 0.00000 -0.00038 -0.00019 2.61105 R13 2.03421 -0.00028 0.00000 -0.00003 -0.00003 2.03418 R14 2.02764 0.00092 0.00000 0.00214 0.00046 2.02810 R15 2.02952 0.00004 0.00000 -0.00009 -0.00009 2.02943 R16 4.03548 0.00078 0.00000 0.00864 0.00841 4.04389 A1 2.08922 -0.00010 0.00000 0.00084 0.00088 2.09010 A2 2.07659 -0.00017 0.00000 -0.00198 -0.00097 2.07562 A3 1.99955 0.00017 0.00000 0.00308 0.00159 2.00114 A4 2.11831 0.00089 0.00000 0.00357 0.00294 2.12125 A5 2.05405 -0.00049 0.00000 -0.00238 -0.00203 2.05202 A6 2.05405 -0.00049 0.00000 -0.00234 -0.00203 2.05202 A7 1.80349 -0.00001 0.00000 -0.00164 -0.00165 1.80184 A8 2.08922 -0.00010 0.00000 0.00073 0.00088 2.09010 A9 2.07659 -0.00017 0.00000 -0.00189 -0.00097 2.07562 A10 1.76006 0.00035 0.00000 0.00017 0.00038 1.76044 A11 1.59767 -0.00015 0.00000 -0.00224 -0.00169 1.59597 A12 1.99955 0.00017 0.00000 0.00307 0.00159 2.00114 A13 1.80349 -0.00001 0.00000 -0.00172 -0.00165 1.80184 A14 1.59767 -0.00015 0.00000 -0.00211 -0.00169 1.59597 A15 1.76006 0.00035 0.00000 0.00007 0.00038 1.76044 A16 2.07659 -0.00017 0.00000 -0.00198 -0.00097 2.07562 A17 2.08922 -0.00010 0.00000 0.00084 0.00088 2.09010 A18 1.99955 0.00017 0.00000 0.00308 0.00159 2.00114 A19 2.11831 0.00089 0.00000 0.00357 0.00294 2.12125 A20 2.05405 -0.00049 0.00000 -0.00238 -0.00203 2.05202 A21 2.05405 -0.00049 0.00000 -0.00234 -0.00203 2.05202 A22 2.07659 -0.00017 0.00000 -0.00189 -0.00097 2.07562 A23 2.08922 -0.00010 0.00000 0.00073 0.00088 2.09010 A24 1.99955 0.00017 0.00000 0.00307 0.00159 2.00114 A25 1.80349 -0.00001 0.00000 -0.00172 -0.00165 1.80184 A26 1.76006 0.00035 0.00000 0.00007 0.00038 1.76044 A27 1.59767 -0.00015 0.00000 -0.00211 -0.00169 1.59597 A28 1.80349 -0.00001 0.00000 -0.00164 -0.00165 1.80184 A29 1.59767 -0.00015 0.00000 -0.00224 -0.00169 1.59597 A30 1.76006 0.00035 0.00000 0.00017 0.00038 1.76044 D1 3.07180 -0.00008 0.00000 0.00128 0.00156 3.07335 D2 0.29404 0.00034 0.00000 0.00537 0.00544 0.29948 D3 -0.59924 -0.00022 0.00000 0.00620 0.00515 -0.59409 D4 2.90619 0.00019 0.00000 0.01029 0.00903 2.91522 D5 -1.13510 0.00046 0.00000 -0.00107 -0.00182 -1.13692 D6 -3.07180 0.00008 0.00000 -0.00048 -0.00156 -3.07335 D7 0.59924 0.00022 0.00000 -0.00534 -0.00515 0.59409 D8 1.64265 0.00005 0.00000 -0.00516 -0.00571 1.63694 D9 -0.29404 -0.00034 0.00000 -0.00458 -0.00544 -0.29948 D10 -2.90619 -0.00019 0.00000 -0.00944 -0.00903 -2.91522 D11 0.00000 0.00000 0.00000 -0.00097 0.00000 0.00000 D12 2.09957 -0.00022 0.00000 -0.00394 -0.00178 2.09779 D13 -2.16988 -0.00004 0.00000 -0.00125 -0.00048 -2.17036 D14 2.16988 0.00004 0.00000 -0.00074 0.00048 2.17036 D15 -2.01373 -0.00019 0.00000 -0.00371 -0.00130 -2.01503 D16 0.00000 0.00000 0.00000 -0.00102 0.00000 0.00000 D17 -2.09957 0.00022 0.00000 0.00192 0.00178 -2.09779 D18 0.00000 0.00000 0.00000 -0.00105 0.00000 0.00000 D19 2.01373 0.00019 0.00000 0.00164 0.00130 2.01503 D20 1.13510 -0.00046 0.00000 0.00200 0.00182 1.13692 D21 -1.64265 -0.00005 0.00000 0.00609 0.00571 -1.63694 D22 -0.59924 -0.00022 0.00000 0.00620 0.00515 -0.59409 D23 2.90619 0.00019 0.00000 0.01029 0.00903 2.91522 D24 3.07180 -0.00008 0.00000 0.00128 0.00156 3.07335 D25 0.29404 0.00034 0.00000 0.00537 0.00544 0.29948 D26 0.59924 0.00022 0.00000 -0.00534 -0.00515 0.59409 D27 -3.07180 0.00008 0.00000 -0.00048 -0.00156 -3.07335 D28 -2.90619 -0.00019 0.00000 -0.00944 -0.00903 -2.91522 D29 -0.29404 -0.00034 0.00000 -0.00458 -0.00544 -0.29948 D30 1.13510 -0.00046 0.00000 0.00200 0.00182 1.13692 D31 -1.64265 -0.00005 0.00000 0.00609 0.00571 -1.63694 D32 0.00000 0.00000 0.00000 -0.00097 0.00000 0.00000 D33 -2.09957 0.00022 0.00000 0.00192 0.00178 -2.09779 D34 2.16988 0.00004 0.00000 -0.00074 0.00048 2.17036 D35 -2.16988 -0.00004 0.00000 -0.00125 -0.00048 -2.17036 D36 2.01373 0.00019 0.00000 0.00164 0.00130 2.01503 D37 0.00000 0.00000 0.00000 -0.00102 0.00000 0.00000 D38 2.09957 -0.00022 0.00000 -0.00394 -0.00178 2.09779 D39 0.00000 0.00000 0.00000 -0.00105 0.00000 0.00000 D40 -2.01373 -0.00019 0.00000 -0.00371 -0.00130 -2.01503 D41 -1.13510 0.00046 0.00000 -0.00107 -0.00182 -1.13692 D42 1.64265 0.00005 0.00000 -0.00516 -0.00571 1.63694 Item Value Threshold Converged? Maximum Force 0.000922 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.010601 0.001800 NO RMS Displacement 0.002377 0.001200 NO Predicted change in Energy=-1.997671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082296 -0.569943 0.219254 2 6 0 0.092595 0.341266 1.243087 3 6 0 1.186968 0.281765 2.084472 4 6 0 0.909375 -1.570668 3.119241 5 6 0 -0.267085 -2.058948 2.583846 6 6 0 -0.359889 -2.422376 1.254023 7 1 0 -0.974259 -0.535969 -0.377877 8 1 0 -0.777101 0.870037 1.593457 9 1 0 -1.182311 -1.834003 3.103934 10 1 0 0.497747 -2.851320 0.772076 11 1 0 -1.304376 -2.738899 0.852680 12 1 0 0.782349 -0.952114 -0.288821 13 1 0 1.262745 0.965116 2.909462 14 1 0 2.128311 -0.048941 1.689106 15 1 0 1.843709 -1.948147 2.750003 16 1 0 0.932629 -1.237815 4.140019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381710 0.000000 3 C 2.411530 1.381710 0.000000 4 C 3.224095 2.800460 2.139933 0.000000 5 C 2.800460 2.772730 2.800460 1.381710 0.000000 6 C 2.139933 2.800460 3.224095 2.411530 1.381710 7 H 1.073927 2.129611 3.376797 4.104695 3.404610 8 H 2.108252 1.076443 2.108252 3.336054 3.133678 9 H 3.336054 3.133678 3.336054 2.108252 1.076443 10 H 2.418004 3.252477 3.466069 2.705308 2.120220 11 H 2.568867 3.404610 4.104695 3.376797 2.129611 12 H 1.073223 2.120220 2.705308 3.466069 3.252477 13 H 3.376797 2.129611 1.073927 2.568867 3.404610 14 H 2.705308 2.120220 1.073223 2.418004 3.252477 15 H 3.466069 3.252477 2.418004 1.073223 2.120220 16 H 4.104695 3.404610 2.568867 1.073927 2.129611 6 7 8 9 10 6 C 0.000000 7 H 2.568867 0.000000 8 H 3.336054 2.429379 0.000000 9 H 2.108252 3.721719 3.123710 0.000000 10 H 1.073223 2.974903 4.018507 3.048785 0.000000 11 H 1.073927 2.544828 3.721719 2.429379 1.807424 12 H 2.418004 1.807424 3.048785 4.018507 2.193965 13 H 4.104695 4.250182 2.429379 3.721719 4.440589 14 H 3.466069 3.759729 3.048785 4.018507 3.369424 15 H 2.705308 4.440589 4.018507 3.048785 2.557251 16 H 3.376797 4.953806 3.721719 2.429379 3.759729 11 12 13 14 15 11 H 0.000000 12 H 2.974903 0.000000 13 H 4.953806 3.759729 0.000000 14 H 4.440589 2.557251 1.807424 0.000000 15 H 3.759729 3.369424 2.974903 2.193965 0.000000 16 H 4.250182 4.440589 2.544828 2.974903 1.807424 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 1.205765 1.069966 0.179417 2 6 0 0.000000 1.386365 -0.416523 3 6 0 -1.205765 1.069966 0.179417 4 6 0 -1.205765 -1.069966 0.179417 5 6 0 0.000000 -1.386365 -0.416523 6 6 0 1.205765 -1.069966 0.179417 7 1 0 2.125091 1.272414 -0.337471 8 1 0 0.000000 1.561855 -1.478565 9 1 0 0.000000 -1.561855 -1.478565 10 1 0 1.278625 -1.096983 1.249823 11 1 0 2.125091 -1.272414 -0.337471 12 1 0 1.278625 1.096983 1.249823 13 1 0 -2.125091 1.272414 -0.337471 14 1 0 -1.278625 1.096983 1.249823 15 1 0 -1.278625 -1.096983 1.249823 16 1 0 -2.125091 -1.272414 -0.337471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346715 3.7647192 2.3843503 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9097124511 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= 4900145. SCF Done: E(RHF) = -231.602782476 A.U. after 8 cycles Convg = 0.7226D-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 -0.001058441 0.000302381 0.000767521 2 6 0.001148825 0.000480540 -0.001001193 3 6 -0.001209341 0.000201124 0.000545770 4 6 -0.001145341 0.000628204 0.000307203 5 6 0.000876637 -0.001335827 0.000013430 6 6 -0.000994442 0.000729462 0.000528954 7 1 -0.000001820 0.000278333 0.000035609 8 1 0.000097280 -0.000222014 0.000035180 9 1 0.000148280 0.000118323 -0.000154933 10 1 0.000672934 -0.000316493 -0.000177466 11 1 -0.000059801 -0.000108585 0.000251741 12 1 0.000699102 -0.000141866 -0.000275013 13 1 -0.000133282 0.000190118 -0.000157580 14 1 0.000588421 -0.000216136 -0.000437662 15 1 0.000562252 -0.000390763 -0.000340115 16 1 -0.000191263 -0.000196800 0.000058553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001335827 RMS 0.000560551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000743946 RMS 0.000259798 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- 0.00584 0.01405 0.01655 0.01979 0.02548 Eigenvalues --- 0.04014 0.04075 0.05258 0.05356 0.05768 Eigenvalues --- 0.06270 0.06270 0.06410 0.06582 0.06737 Eigenvalues --- 0.07629 0.07860 0.08181 0.08273 0.08667 Eigenvalues --- 0.09798 0.10229 0.14969 0.14991 0.15871 Eigenvalues --- 0.16828 0.19214 0.25325 0.34420 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34597 0.36473 0.37746 0.38568 0.40592 Eigenvalues --- 0.42226 0.473501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00303 0.00000 0.00000 -0.00303 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00303 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00303 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01096 0.00944 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00439 -0.00439 -0.00889 0.01096 -0.00944 A10 A11 A12 A13 A14 1 -0.01016 0.01360 0.00119 0.00889 -0.01360 A15 A16 A17 A18 A19 1 0.01016 0.00944 -0.01096 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00439 -0.00439 -0.00944 0.01096 0.00119 A25 A26 A27 A28 A29 1 0.00889 0.01016 -0.01360 -0.00889 0.01360 A30 D1 D2 D3 D4 1 -0.01016 -0.08360 -0.08271 -0.08956 -0.08868 D5 D6 D7 D8 D9 1 -0.09732 -0.08360 -0.08956 -0.09644 -0.08271 D10 D11 D12 D13 D14 1 -0.08868 0.20343 0.21083 0.20776 0.20776 D15 D16 D17 D18 D19 1 0.21516 0.21210 0.21083 0.21823 0.21516 D20 D21 D22 D23 D24 1 -0.09732 -0.09644 -0.08956 -0.08868 -0.08360 D25 D26 D27 D28 D29 1 -0.08271 -0.08956 -0.08360 -0.08868 -0.08271 D30 D31 D32 D33 D34 1 -0.09732 -0.09644 0.20343 0.21083 0.20776 D35 D36 D37 D38 D39 1 0.20776 0.21516 0.21210 0.21083 0.21823 D40 D41 D42 1 0.21516 -0.09732 -0.09644 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05328 0.00303 0.00000 0.00584 2 R2 0.00411 0.00000 0.00000 0.01405 3 R3 0.00302 0.00000 0.00007 0.01655 4 R4 -0.05328 -0.00303 0.00000 0.01979 5 R5 0.00000 0.00000 0.00021 0.02548 6 R6 0.58268 0.00000 0.00000 0.04014 7 R7 -0.00411 0.00000 0.00000 0.04075 8 R8 -0.00302 0.00000 0.00000 0.05258 9 R9 -0.05328 0.00303 0.00000 0.05356 10 R10 -0.00302 0.00000 0.00008 0.05768 11 R11 -0.00411 0.00000 0.00000 0.06270 12 R12 0.05328 -0.00303 0.00006 0.06270 13 R13 0.00000 0.00000 0.00000 0.06410 14 R14 0.00302 0.00000 0.00000 0.06582 15 R15 0.00411 0.00000 0.00000 0.06737 16 R16 -0.58268 0.00000 -0.00018 0.07629 17 A1 -0.04403 -0.01096 0.00000 0.07860 18 A2 -0.01435 0.00944 0.00000 0.08181 19 A3 -0.02077 -0.00119 0.00000 0.08273 20 A4 0.00000 0.00000 0.00000 0.08667 21 A5 -0.00694 0.00439 0.00000 0.09798 22 A6 0.00694 -0.00439 -0.00002 0.10229 23 A7 -0.10983 -0.00889 0.00000 0.14969 24 A8 0.04403 0.01096 0.00000 0.14991 25 A9 0.01435 -0.00944 0.00000 0.15871 26 A10 -0.04282 -0.01016 -0.00067 0.16828 27 A11 -0.00061 0.01360 0.00000 0.19214 28 A12 0.02077 0.00119 0.00095 0.25325 29 A13 -0.10983 0.00889 -0.00033 0.34420 30 A14 -0.00061 -0.01360 0.00000 0.34436 31 A15 -0.04282 0.01016 0.00000 0.34436 32 A16 0.01435 0.00944 0.00000 0.34436 33 A17 0.04403 -0.01096 0.00000 0.34440 34 A18 0.02077 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00694 0.00439 0.00000 0.34597 37 A21 -0.00694 -0.00439 -0.00003 0.36473 38 A22 -0.01435 -0.00944 0.00125 0.37746 39 A23 -0.04403 0.01096 0.00000 0.38568 40 A24 -0.02077 0.00119 0.00000 0.40592 41 A25 0.10983 0.00889 0.00000 0.42226 42 A26 0.04282 0.01016 -0.00168 0.47350 43 A27 0.00061 -0.01360 0.000001000.00000 44 A28 0.10983 -0.00889 0.000001000.00000 45 A29 0.00061 0.01360 0.000001000.00000 46 A30 0.04282 -0.01016 0.000001000.00000 47 D1 0.16543 -0.08360 0.000001000.00000 48 D2 0.16404 -0.08271 0.000001000.00000 49 D3 -0.00591 -0.08956 0.000001000.00000 50 D4 -0.00731 -0.08868 0.000001000.00000 51 D5 0.05576 -0.09732 0.000001000.00000 52 D6 0.16543 -0.08360 0.000001000.00000 53 D7 -0.00591 -0.08956 0.000001000.00000 54 D8 0.05437 -0.09644 0.000001000.00000 55 D9 0.16404 -0.08271 0.000001000.00000 56 D10 -0.00731 -0.08868 0.000001000.00000 57 D11 0.00000 0.20343 0.000001000.00000 58 D12 -0.00347 0.21083 0.000001000.00000 59 D13 0.01258 0.20776 0.000001000.00000 60 D14 -0.01258 0.20776 0.000001000.00000 61 D15 -0.01605 0.21516 0.000001000.00000 62 D16 0.00000 0.21210 0.000001000.00000 63 D17 0.00347 0.21083 0.000001000.00000 64 D18 0.00000 0.21823 0.000001000.00000 65 D19 0.01605 0.21516 0.000001000.00000 66 D20 -0.05576 -0.09732 0.000001000.00000 67 D21 -0.05437 -0.09644 0.000001000.00000 68 D22 0.00591 -0.08956 0.000001000.00000 69 D23 0.00731 -0.08868 0.000001000.00000 70 D24 -0.16543 -0.08360 0.000001000.00000 71 D25 -0.16404 -0.08271 0.000001000.00000 72 D26 0.00591 -0.08956 0.000001000.00000 73 D27 -0.16543 -0.08360 0.000001000.00000 74 D28 0.00731 -0.08868 0.000001000.00000 75 D29 -0.16404 -0.08271 0.000001000.00000 76 D30 0.05576 -0.09732 0.000001000.00000 77 D31 0.05437 -0.09644 0.000001000.00000 78 D32 0.00000 0.20343 0.000001000.00000 79 D33 -0.00347 0.21083 0.000001000.00000 80 D34 0.01258 0.20776 0.000001000.00000 81 D35 -0.01258 0.20776 0.000001000.00000 82 D36 -0.01605 0.21516 0.000001000.00000 83 D37 0.00000 0.21210 0.000001000.00000 84 D38 0.00347 0.21083 0.000001000.00000 85 D39 0.00000 0.21823 0.000001000.00000 86 D40 0.01605 0.21516 0.000001000.00000 87 D41 -0.05576 -0.09732 0.000001000.00000 88 D42 -0.05437 -0.09644 0.000001000.00000 RFO step: Lambda0=5.842886804D-03 Lambda=-1.91716505D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168607 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61105 -0.00052 0.00000 -0.00095 -0.00067 2.61038 R2 2.02943 -0.00001 0.00000 -0.00012 -0.00012 2.02931 R3 2.02810 0.00074 0.00000 0.00183 -0.00035 2.02775 R4 2.61105 -0.00052 0.00000 -0.00091 -0.00067 2.61038 R5 2.03418 -0.00018 0.00000 0.00000 0.00000 2.03418 R6 4.04389 0.00050 0.00000 0.00565 0.00536 4.04925 R7 2.02943 -0.00001 0.00000 -0.00012 -0.00012 2.02931 R8 2.02810 0.00074 0.00000 0.00183 -0.00035 2.02775 R9 2.61105 -0.00052 0.00000 -0.00095 -0.00067 2.61038 R10 2.02810 0.00074 0.00000 0.00183 -0.00035 2.02775 R11 2.02943 -0.00001 0.00000 -0.00012 -0.00012 2.02931 R12 2.61105 -0.00052 0.00000 -0.00091 -0.00067 2.61038 R13 2.03418 -0.00018 0.00000 0.00000 0.00000 2.03418 R14 2.02810 0.00074 0.00000 0.00183 -0.00035 2.02775 R15 2.02943 -0.00001 0.00000 -0.00012 -0.00012 2.02931 R16 4.04389 0.00050 0.00000 0.00565 0.00536 4.04925 A1 2.09010 -0.00015 0.00000 -0.00048 -0.00042 2.08968 A2 2.07562 -0.00008 0.00000 -0.00017 0.00114 2.07676 A3 2.00114 0.00011 0.00000 0.00100 -0.00092 2.00022 A4 2.12125 0.00031 0.00000 0.00117 0.00035 2.12160 A5 2.05202 -0.00020 0.00000 -0.00078 -0.00032 2.05171 A6 2.05202 -0.00020 0.00000 -0.00072 -0.00032 2.05171 A7 1.80184 0.00010 0.00000 0.00024 0.00022 1.80206 A8 2.09010 -0.00015 0.00000 -0.00062 -0.00042 2.08968 A9 2.07562 -0.00008 0.00000 -0.00006 0.00114 2.07676 A10 1.76044 0.00026 0.00000 0.00099 0.00126 1.76170 A11 1.59597 -0.00012 0.00000 -0.00183 -0.00111 1.59486 A12 2.00114 0.00011 0.00000 0.00099 -0.00092 2.00022 A13 1.80184 0.00010 0.00000 0.00013 0.00022 1.80206 A14 1.59597 -0.00012 0.00000 -0.00166 -0.00111 1.59486 A15 1.76044 0.00026 0.00000 0.00086 0.00126 1.76170 A16 2.07562 -0.00008 0.00000 -0.00017 0.00114 2.07676 A17 2.09010 -0.00015 0.00000 -0.00048 -0.00042 2.08968 A18 2.00114 0.00011 0.00000 0.00100 -0.00092 2.00022 A19 2.12125 0.00031 0.00000 0.00117 0.00035 2.12160 A20 2.05202 -0.00020 0.00000 -0.00078 -0.00032 2.05171 A21 2.05202 -0.00020 0.00000 -0.00072 -0.00032 2.05171 A22 2.07562 -0.00008 0.00000 -0.00006 0.00114 2.07676 A23 2.09010 -0.00015 0.00000 -0.00062 -0.00042 2.08968 A24 2.00114 0.00011 0.00000 0.00099 -0.00092 2.00022 A25 1.80184 0.00010 0.00000 0.00013 0.00022 1.80206 A26 1.76044 0.00026 0.00000 0.00086 0.00126 1.76170 A27 1.59597 -0.00012 0.00000 -0.00166 -0.00111 1.59486 A28 1.80184 0.00010 0.00000 0.00024 0.00022 1.80206 A29 1.59597 -0.00012 0.00000 -0.00183 -0.00111 1.59486 A30 1.76044 0.00026 0.00000 0.00099 0.00126 1.76170 D1 3.07335 -0.00006 0.00000 0.00052 0.00088 3.07423 D2 0.29948 0.00022 0.00000 0.00172 0.00181 0.30130 D3 -0.59409 -0.00027 0.00000 0.00154 0.00018 -0.59392 D4 2.91522 0.00001 0.00000 0.00274 0.00112 2.91634 D5 -1.13692 0.00038 0.00000 0.00162 0.00064 -1.13628 D6 -3.07335 0.00006 0.00000 0.00052 -0.00088 -3.07423 D7 0.59409 0.00027 0.00000 -0.00042 -0.00018 0.59392 D8 1.63694 0.00010 0.00000 0.00041 -0.00029 1.63665 D9 -0.29948 -0.00022 0.00000 -0.00070 -0.00181 -0.30130 D10 -2.91522 -0.00001 0.00000 -0.00163 -0.00112 -2.91634 D11 0.00000 0.00000 0.00000 -0.00126 0.00000 0.00000 D12 2.09779 -0.00010 0.00000 -0.00190 0.00090 2.09869 D13 -2.17036 0.00002 0.00000 -0.00114 -0.00014 -2.17051 D14 2.17036 -0.00002 0.00000 -0.00144 0.00014 2.17051 D15 -2.01503 -0.00012 0.00000 -0.00207 0.00105 -2.01398 D16 0.00000 0.00000 0.00000 -0.00132 0.00000 0.00000 D17 -2.09779 0.00010 0.00000 -0.00072 -0.00090 -2.09869 D18 0.00000 0.00000 0.00000 -0.00136 0.00000 0.00000 D19 2.01503 0.00012 0.00000 -0.00060 -0.00105 2.01398 D20 1.13692 -0.00038 0.00000 -0.00041 -0.00064 1.13628 D21 -1.63694 -0.00010 0.00000 0.00079 0.00029 -1.63665 D22 -0.59409 -0.00027 0.00000 0.00154 0.00018 -0.59392 D23 2.91522 0.00001 0.00000 0.00274 0.00112 2.91634 D24 3.07335 -0.00006 0.00000 0.00052 0.00088 3.07423 D25 0.29948 0.00022 0.00000 0.00172 0.00181 0.30130 D26 0.59409 0.00027 0.00000 -0.00042 -0.00018 0.59392 D27 -3.07335 0.00006 0.00000 0.00052 -0.00088 -3.07423 D28 -2.91522 -0.00001 0.00000 -0.00163 -0.00112 -2.91634 D29 -0.29948 -0.00022 0.00000 -0.00070 -0.00181 -0.30130 D30 1.13692 -0.00038 0.00000 -0.00041 -0.00064 1.13628 D31 -1.63694 -0.00010 0.00000 0.00079 0.00029 -1.63665 D32 0.00000 0.00000 0.00000 -0.00126 0.00000 0.00000 D33 -2.09779 0.00010 0.00000 -0.00072 -0.00090 -2.09869 D34 2.17036 -0.00002 0.00000 -0.00144 0.00014 2.17051 D35 -2.17036 0.00002 0.00000 -0.00114 -0.00014 -2.17051 D36 2.01503 0.00012 0.00000 -0.00060 -0.00105 2.01398 D37 0.00000 0.00000 0.00000 -0.00132 0.00000 0.00000 D38 2.09779 -0.00010 0.00000 -0.00190 0.00090 2.09869 D39 0.00000 0.00000 0.00000 -0.00136 0.00000 0.00000 D40 -2.01503 -0.00012 0.00000 -0.00207 0.00105 -2.01398 D41 -1.13692 0.00038 0.00000 0.00162 0.00064 -1.13628 D42 1.63694 0.00010 0.00000 0.00041 -0.00029 1.63665 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.005003 0.001800 NO RMS Displacement 0.001511 0.001200 NO Predicted change in Energy=-3.641902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081813 -0.568732 0.218619 2 6 0 0.093466 0.342399 1.241977 3 6 0 1.187250 0.282841 2.083542 4 6 0 0.909289 -1.572047 3.119683 5 6 0 -0.266637 -2.060637 2.584313 6 6 0 -0.359774 -2.423619 1.254760 7 1 0 -0.973410 -0.533495 -0.378876 8 1 0 -0.776292 0.870985 1.592473 9 1 0 -1.181865 -1.835482 3.104305 10 1 0 0.497140 -2.851890 0.771342 11 1 0 -1.304236 -2.741159 0.854325 12 1 0 0.781799 -0.952308 -0.289765 13 1 0 1.263018 0.967202 2.907615 14 1 0 2.128906 -0.048366 1.689846 15 1 0 1.844247 -1.947948 2.750953 16 1 0 0.932192 -1.240462 4.140816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381355 0.000000 3 C 2.411148 1.381355 0.000000 4 C 3.225693 2.802936 2.142769 0.000000 5 C 2.802936 2.775990 2.802936 1.381355 0.000000 6 C 2.142769 2.802936 3.225693 2.411148 1.381355 7 H 1.073865 2.128985 3.376146 4.106465 3.407664 8 H 2.107738 1.076443 2.107738 3.337957 3.136543 9 H 3.337957 3.136543 3.337957 2.107738 1.076443 10 H 2.419401 3.253910 3.467659 2.706024 2.120448 11 H 2.572524 3.407664 4.106465 3.376146 2.128985 12 H 1.073038 2.120448 2.706024 3.467659 3.253910 13 H 3.376146 2.128985 1.073865 2.572524 3.407664 14 H 2.706024 2.120448 1.073038 2.419401 3.253910 15 H 3.467659 3.253910 2.419401 1.073038 2.120448 16 H 4.106465 3.407664 2.572524 1.073865 2.128985 6 7 8 9 10 6 C 0.000000 7 H 2.572524 0.000000 8 H 3.337957 2.428505 0.000000 9 H 2.107738 3.724403 3.126514 0.000000 10 H 1.073038 2.976655 4.019413 3.048747 0.000000 11 H 1.073865 2.550296 3.724403 2.428505 1.806683 12 H 2.419401 1.806683 3.048747 4.019413 2.194400 13 H 4.106465 4.249085 2.428505 3.724403 4.442487 14 H 3.467659 3.760229 3.048747 4.019413 3.371358 15 H 2.706024 4.442487 4.019413 3.048747 2.559427 16 H 3.376146 4.955677 3.724403 2.428505 3.760229 11 12 13 14 15 11 H 0.000000 12 H 2.976655 0.000000 13 H 4.955677 3.760229 0.000000 14 H 4.442487 2.559427 1.806683 0.000000 15 H 3.760229 3.371358 2.976655 2.194400 0.000000 16 H 4.249085 4.442487 2.550296 2.976655 1.806683 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 1.205574 1.071384 0.179272 2 6 0 0.000000 1.387995 -0.416120 3 6 0 -1.205574 1.071384 0.179272 4 6 0 -1.205574 -1.071384 0.179272 5 6 0 0.000000 -1.387995 -0.416120 6 6 0 1.205574 -1.071384 0.179272 7 1 0 2.124542 1.275148 -0.337607 8 1 0 0.000000 1.563257 -1.478199 9 1 0 0.000000 -1.563257 -1.478199 10 1 0 1.279713 -1.097200 1.249434 11 1 0 2.124542 -1.275148 -0.337607 12 1 0 1.279713 1.097200 1.249434 13 1 0 -2.124542 1.275148 -0.337607 14 1 0 -1.279713 1.097200 1.249434 15 1 0 -1.279713 -1.097200 1.249434 16 1 0 -2.124542 -1.275148 -0.337607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361583 3.7569704 2.3812848 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8453542001 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= 4900145. SCF Done: E(RHF) = -231.602787074 A.U. after 8 cycles Convg = 0.3233D-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 -0.001259488 0.000043920 0.000470288 2 6 0.000899403 0.000181433 -0.000694882 3 6 -0.000960902 0.000244279 0.000909069 4 6 -0.000869379 0.000855031 0.000567903 5 6 0.000741211 -0.000874210 -0.000105200 6 6 -0.001167965 0.000654672 0.000129122 7 1 -0.000119886 0.000171193 0.000069862 8 1 0.000121285 -0.000125277 -0.000025329 9 1 0.000142161 0.000014032 -0.000103147 10 1 0.000853378 -0.000317203 -0.000148055 11 1 -0.000145534 0.000000038 0.000165470 12 1 0.000877323 -0.000157415 -0.000237313 13 1 -0.000173991 0.000134887 -0.000009646 14 1 0.000642984 -0.000314662 -0.000581680 15 1 0.000619039 -0.000474450 -0.000492422 16 1 -0.000199639 -0.000036268 0.000085961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259488 RMS 0.000531244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000874800 RMS 0.000235974 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- 0.00584 0.01405 0.01740 0.01980 0.02946 Eigenvalues --- 0.04012 0.04071 0.05255 0.05355 0.05722 Eigenvalues --- 0.06274 0.06411 0.06578 0.06737 0.06742 Eigenvalues --- 0.07555 0.07853 0.08180 0.08275 0.08673 Eigenvalues --- 0.09801 0.10234 0.13874 0.14966 0.14987 Eigenvalues --- 0.15872 0.19216 0.22274 0.34417 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34597 0.35726 0.37938 0.38576 0.40595 Eigenvalues --- 0.42226 0.461601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00302 0.00000 0.00000 -0.00302 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00302 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00302 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01092 0.00942 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00440 -0.00440 -0.00885 0.01092 -0.00942 A10 A11 A12 A13 A14 1 -0.01015 0.01361 0.00119 0.00885 -0.01361 A15 A16 A17 A18 A19 1 0.01015 0.00942 -0.01092 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00440 -0.00440 -0.00942 0.01092 0.00119 A25 A26 A27 A28 A29 1 0.00885 0.01015 -0.01361 -0.00885 0.01361 A30 D1 D2 D3 D4 1 -0.01015 -0.08354 -0.08265 -0.08945 -0.08856 D5 D6 D7 D8 D9 1 -0.09724 -0.08354 -0.08945 -0.09636 -0.08265 D10 D11 D12 D13 D14 1 -0.08856 0.20354 0.21090 0.20782 0.20782 D15 D16 D17 D18 D19 1 0.21518 0.21210 0.21090 0.21827 0.21518 D20 D21 D22 D23 D24 1 -0.09724 -0.09636 -0.08945 -0.08856 -0.08354 D25 D26 D27 D28 D29 1 -0.08265 -0.08945 -0.08354 -0.08856 -0.08265 D30 D31 D32 D33 D34 1 -0.09724 -0.09636 0.20354 0.21090 0.20782 D35 D36 D37 D38 D39 1 0.20782 0.21518 0.21210 0.21090 0.21827 D40 D41 D42 1 0.21518 -0.09724 -0.09636 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05328 0.00302 0.00000 0.00584 2 R2 0.00412 0.00000 0.00000 0.01405 3 R3 0.00302 0.00000 0.00007 0.01740 4 R4 -0.05328 -0.00302 0.00000 0.01980 5 R5 0.00000 0.00000 0.00013 0.02946 6 R6 0.58269 0.00000 0.00000 0.04012 7 R7 -0.00412 0.00000 0.00000 0.04071 8 R8 -0.00302 0.00000 0.00000 0.05255 9 R9 -0.05328 0.00302 0.00000 0.05355 10 R10 -0.00302 0.00000 0.00002 0.05722 11 R11 -0.00412 0.00000 0.00000 0.06274 12 R12 0.05328 -0.00302 0.00000 0.06411 13 R13 0.00000 0.00000 0.00000 0.06578 14 R14 0.00302 0.00000 0.00000 0.06737 15 R15 0.00412 0.00000 -0.00033 0.06742 16 R16 -0.58269 0.00000 -0.00014 0.07555 17 A1 -0.04414 -0.01092 0.00000 0.07853 18 A2 -0.01432 0.00942 0.00000 0.08180 19 A3 -0.02075 -0.00119 0.00000 0.08275 20 A4 0.00000 0.00000 0.00000 0.08673 21 A5 -0.00691 0.00440 0.00000 0.09801 22 A6 0.00691 -0.00440 -0.00004 0.10234 23 A7 -0.10986 -0.00885 0.00062 0.13874 24 A8 0.04414 0.01092 0.00000 0.14966 25 A9 0.01432 -0.00942 0.00000 0.14987 26 A10 -0.04284 -0.01015 0.00000 0.15872 27 A11 -0.00050 0.01361 0.00000 0.19216 28 A12 0.02075 0.00119 0.00083 0.22274 29 A13 -0.10986 0.00885 -0.00030 0.34417 30 A14 -0.00050 -0.01361 0.00000 0.34436 31 A15 -0.04284 0.01015 0.00000 0.34436 32 A16 0.01432 0.00942 0.00000 0.34436 33 A17 0.04414 -0.01092 0.00000 0.34440 34 A18 0.02075 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00691 0.00440 0.00000 0.34597 37 A21 -0.00691 -0.00440 0.00013 0.35726 38 A22 -0.01432 -0.00942 0.00172 0.37938 39 A23 -0.04414 0.01092 0.00000 0.38576 40 A24 -0.02075 0.00119 0.00000 0.40595 41 A25 0.10986 0.00885 0.00000 0.42226 42 A26 0.04284 0.01015 -0.00079 0.46160 43 A27 0.00050 -0.01361 0.000001000.00000 44 A28 0.10986 -0.00885 0.000001000.00000 45 A29 0.00050 0.01361 0.000001000.00000 46 A30 0.04284 -0.01015 0.000001000.00000 47 D1 0.16539 -0.08354 0.000001000.00000 48 D2 0.16400 -0.08265 0.000001000.00000 49 D3 -0.00597 -0.08945 0.000001000.00000 50 D4 -0.00736 -0.08856 0.000001000.00000 51 D5 0.05574 -0.09724 0.000001000.00000 52 D6 0.16539 -0.08354 0.000001000.00000 53 D7 -0.00597 -0.08945 0.000001000.00000 54 D8 0.05434 -0.09636 0.000001000.00000 55 D9 0.16400 -0.08265 0.000001000.00000 56 D10 -0.00736 -0.08856 0.000001000.00000 57 D11 0.00000 0.20354 0.000001000.00000 58 D12 -0.00339 0.21090 0.000001000.00000 59 D13 0.01270 0.20782 0.000001000.00000 60 D14 -0.01270 0.20782 0.000001000.00000 61 D15 -0.01609 0.21518 0.000001000.00000 62 D16 0.00000 0.21210 0.000001000.00000 63 D17 0.00339 0.21090 0.000001000.00000 64 D18 0.00000 0.21827 0.000001000.00000 65 D19 0.01609 0.21518 0.000001000.00000 66 D20 -0.05574 -0.09724 0.000001000.00000 67 D21 -0.05434 -0.09636 0.000001000.00000 68 D22 0.00597 -0.08945 0.000001000.00000 69 D23 0.00736 -0.08856 0.000001000.00000 70 D24 -0.16539 -0.08354 0.000001000.00000 71 D25 -0.16400 -0.08265 0.000001000.00000 72 D26 0.00597 -0.08945 0.000001000.00000 73 D27 -0.16539 -0.08354 0.000001000.00000 74 D28 0.00736 -0.08856 0.000001000.00000 75 D29 -0.16400 -0.08265 0.000001000.00000 76 D30 0.05574 -0.09724 0.000001000.00000 77 D31 0.05434 -0.09636 0.000001000.00000 78 D32 0.00000 0.20354 0.000001000.00000 79 D33 -0.00339 0.21090 0.000001000.00000 80 D34 0.01270 0.20782 0.000001000.00000 81 D35 -0.01270 0.20782 0.000001000.00000 82 D36 -0.01609 0.21518 0.000001000.00000 83 D37 0.00000 0.21210 0.000001000.00000 84 D38 0.00339 0.21090 0.000001000.00000 85 D39 0.00000 0.21827 0.000001000.00000 86 D40 0.01609 0.21518 0.000001000.00000 87 D41 -0.05574 -0.09724 0.000001000.00000 88 D42 -0.05434 -0.09636 0.000001000.00000 RFO step: Lambda0=5.835810506D-03 Lambda=-1.80649072D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109213 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61038 -0.00018 0.00000 -0.00002 -0.00008 2.61031 R2 2.02931 0.00007 0.00000 0.00008 0.00008 2.02939 R3 2.02775 0.00087 0.00000 0.00214 0.00254 2.03029 R4 2.61038 -0.00018 0.00000 -0.00003 -0.00008 2.61031 R5 2.03418 -0.00017 0.00000 -0.00009 -0.00009 2.03409 R6 4.04925 0.00010 0.00000 0.00143 0.00148 4.05073 R7 2.02931 0.00007 0.00000 0.00008 0.00008 2.02939 R8 2.02775 0.00087 0.00000 0.00214 0.00254 2.03029 R9 2.61038 -0.00018 0.00000 -0.00002 -0.00008 2.61031 R10 2.02775 0.00087 0.00000 0.00214 0.00254 2.03029 R11 2.02931 0.00007 0.00000 0.00008 0.00008 2.02939 R12 2.61038 -0.00018 0.00000 -0.00003 -0.00008 2.61031 R13 2.03418 -0.00017 0.00000 -0.00009 -0.00009 2.03409 R14 2.02775 0.00087 0.00000 0.00214 0.00254 2.03029 R15 2.02931 0.00007 0.00000 0.00008 0.00008 2.02939 R16 4.04925 0.00010 0.00000 0.00143 0.00148 4.05073 A1 2.08968 -0.00007 0.00000 -0.00023 -0.00024 2.08943 A2 2.07676 -0.00015 0.00000 -0.00133 -0.00158 2.07518 A3 2.00022 0.00015 0.00000 0.00156 0.00191 2.00213 A4 2.12160 0.00043 0.00000 0.00194 0.00209 2.12369 A5 2.05171 -0.00023 0.00000 -0.00126 -0.00135 2.05036 A6 2.05171 -0.00023 0.00000 -0.00127 -0.00135 2.05036 A7 1.80206 0.00002 0.00000 0.00033 0.00034 1.80239 A8 2.08968 -0.00007 0.00000 -0.00021 -0.00024 2.08943 A9 2.07676 -0.00015 0.00000 -0.00136 -0.00158 2.07518 A10 1.76170 0.00016 0.00000 0.00084 0.00079 1.76249 A11 1.59486 -0.00005 0.00000 -0.00117 -0.00130 1.59356 A12 2.00022 0.00015 0.00000 0.00156 0.00191 2.00213 A13 1.80206 0.00002 0.00000 0.00035 0.00034 1.80239 A14 1.59486 -0.00005 0.00000 -0.00120 -0.00130 1.59356 A15 1.76170 0.00016 0.00000 0.00086 0.00079 1.76249 A16 2.07676 -0.00015 0.00000 -0.00133 -0.00158 2.07518 A17 2.08968 -0.00007 0.00000 -0.00023 -0.00024 2.08943 A18 2.00022 0.00015 0.00000 0.00156 0.00191 2.00213 A19 2.12160 0.00043 0.00000 0.00194 0.00209 2.12369 A20 2.05171 -0.00023 0.00000 -0.00126 -0.00135 2.05036 A21 2.05171 -0.00023 0.00000 -0.00127 -0.00135 2.05036 A22 2.07676 -0.00015 0.00000 -0.00136 -0.00158 2.07518 A23 2.08968 -0.00007 0.00000 -0.00021 -0.00024 2.08943 A24 2.00022 0.00015 0.00000 0.00156 0.00191 2.00213 A25 1.80206 0.00002 0.00000 0.00035 0.00034 1.80239 A26 1.76170 0.00016 0.00000 0.00086 0.00079 1.76249 A27 1.59486 -0.00005 0.00000 -0.00120 -0.00130 1.59356 A28 1.80206 0.00002 0.00000 0.00033 0.00034 1.80239 A29 1.59486 -0.00005 0.00000 -0.00117 -0.00130 1.59356 A30 1.76170 0.00016 0.00000 0.00084 0.00079 1.76249 D1 3.07423 -0.00009 0.00000 -0.00067 -0.00074 3.07349 D2 0.30130 0.00009 0.00000 0.00143 0.00142 0.30271 D3 -0.59392 -0.00017 0.00000 -0.00023 0.00002 -0.59390 D4 2.91634 0.00001 0.00000 0.00187 0.00217 2.91851 D5 -1.13628 0.00027 0.00000 0.00166 0.00184 -1.13444 D6 -3.07423 0.00009 0.00000 0.00048 0.00074 -3.07349 D7 0.59392 0.00017 0.00000 0.00002 -0.00002 0.59390 D8 1.63665 0.00009 0.00000 -0.00044 -0.00031 1.63634 D9 -0.30130 -0.00009 0.00000 -0.00162 -0.00142 -0.30271 D10 -2.91634 -0.00001 0.00000 -0.00208 -0.00217 -2.91851 D11 0.00000 0.00000 0.00000 0.00023 0.00000 0.00000 D12 2.09869 -0.00017 0.00000 -0.00144 -0.00196 2.09674 D13 -2.17051 0.00000 0.00000 -0.00001 -0.00020 -2.17070 D14 2.17051 0.00000 0.00000 0.00049 0.00020 2.17070 D15 -2.01398 -0.00017 0.00000 -0.00119 -0.00176 -2.01575 D16 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 D17 -2.09869 0.00017 0.00000 0.00192 0.00196 -2.09674 D18 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 D19 2.01398 0.00017 0.00000 0.00168 0.00176 2.01575 D20 1.13628 -0.00027 0.00000 -0.00188 -0.00184 1.13444 D21 -1.63665 -0.00009 0.00000 0.00022 0.00031 -1.63634 D22 -0.59392 -0.00017 0.00000 -0.00023 0.00002 -0.59390 D23 2.91634 0.00001 0.00000 0.00187 0.00217 2.91851 D24 3.07423 -0.00009 0.00000 -0.00067 -0.00074 3.07349 D25 0.30130 0.00009 0.00000 0.00143 0.00142 0.30271 D26 0.59392 0.00017 0.00000 0.00002 -0.00002 0.59390 D27 -3.07423 0.00009 0.00000 0.00048 0.00074 -3.07349 D28 -2.91634 -0.00001 0.00000 -0.00208 -0.00217 -2.91851 D29 -0.30130 -0.00009 0.00000 -0.00162 -0.00142 -0.30271 D30 1.13628 -0.00027 0.00000 -0.00188 -0.00184 1.13444 D31 -1.63665 -0.00009 0.00000 0.00022 0.00031 -1.63634 D32 0.00000 0.00000 0.00000 0.00023 0.00000 0.00000 D33 -2.09869 0.00017 0.00000 0.00192 0.00196 -2.09674 D34 2.17051 0.00000 0.00000 0.00049 0.00020 2.17070 D35 -2.17051 0.00000 0.00000 -0.00001 -0.00020 -2.17070 D36 2.01398 0.00017 0.00000 0.00168 0.00176 2.01575 D37 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 D38 2.09869 -0.00017 0.00000 -0.00144 -0.00196 2.09674 D39 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 D40 -2.01398 -0.00017 0.00000 -0.00119 -0.00176 -2.01575 D41 -1.13628 0.00027 0.00000 0.00166 0.00184 -1.13444 D42 1.63665 0.00009 0.00000 -0.00044 -0.00031 1.63634 Item Value Threshold Converged? Maximum Force 0.000875 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.003097 0.001800 NO RMS Displacement 0.001158 0.001200 YES Predicted change in Energy=-8.826191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082603 -0.568421 0.218151 2 6 0 0.094501 0.342730 1.241121 3 6 0 1.187164 0.283624 2.084108 4 6 0 0.909101 -1.571944 3.120628 5 6 0 -0.265818 -2.061751 2.584265 6 6 0 -0.360667 -2.423989 1.254671 7 1 0 -0.974562 -0.531856 -0.378804 8 1 0 -0.775322 0.870984 1.591814 9 1 0 -1.181010 -1.836251 3.104075 10 1 0 0.497914 -2.851384 0.770447 11 1 0 -1.305708 -2.741658 0.855591 12 1 0 0.782321 -0.953484 -0.289721 13 1 0 1.261836 0.968821 2.907643 14 1 0 2.129541 -0.049467 1.690054 15 1 0 1.845134 -1.947368 2.750222 16 1 0 0.930690 -1.240980 4.142038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381315 0.000000 3 C 2.412486 1.381315 0.000000 4 C 3.227214 2.803943 2.143554 0.000000 5 C 2.803943 2.777660 2.803943 1.381315 0.000000 6 C 2.143554 2.803943 3.227214 2.412486 1.381315 7 H 1.073909 2.128839 3.376981 4.108040 3.409203 8 H 2.106821 1.076396 2.106821 3.338031 3.137752 9 H 3.338031 3.137752 3.338031 2.106821 1.076396 10 H 2.419494 3.253712 3.468292 2.707286 2.120553 11 H 2.573960 3.409203 4.108040 3.376981 2.128839 12 H 1.074384 2.120553 2.707286 3.468292 3.253712 13 H 3.376981 2.128839 1.073909 2.573960 3.409203 14 H 2.707286 2.120553 1.074384 2.419494 3.253712 15 H 3.468292 3.253712 2.419494 1.074384 2.120553 16 H 4.108040 3.409203 2.573960 1.073909 2.128839 6 7 8 9 10 6 C 0.000000 7 H 2.573960 0.000000 8 H 3.338031 2.427136 0.000000 9 H 2.106821 3.724851 3.127401 0.000000 10 H 1.074384 2.978116 4.018930 3.048788 0.000000 11 H 1.073909 2.552765 3.724851 2.427136 1.808962 12 H 2.419494 1.808962 3.048788 4.018930 2.192458 13 H 4.108040 4.249028 2.427136 3.724851 4.443552 14 H 3.468292 3.761426 3.048788 4.018930 3.370256 15 H 2.707286 4.443552 4.018930 3.048788 2.559640 16 H 3.376981 4.956899 3.724851 2.427136 3.761426 11 12 13 14 15 11 H 0.000000 12 H 2.978116 0.000000 13 H 4.956899 3.761426 0.000000 14 H 4.443552 2.559640 1.808962 0.000000 15 H 3.761426 3.370256 2.978116 2.192458 0.000000 16 H 4.249028 4.443552 2.552765 2.978116 1.808962 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 1.206243 1.071777 0.178723 2 6 0 0.000000 1.388830 -0.414984 3 6 0 -1.206243 1.071777 0.178723 4 6 0 -1.206243 -1.071777 0.178723 5 6 0 0.000000 -1.388830 -0.414984 6 6 0 1.206243 -1.071777 0.178723 7 1 0 2.124514 1.276383 -0.339153 8 1 0 0.000000 1.563700 -1.477081 9 1 0 0.000000 -1.563700 -1.477081 10 1 0 1.279820 -1.096229 1.250306 11 1 0 2.124514 -1.276383 -0.339153 12 1 0 1.279820 1.096229 1.250306 13 1 0 -2.124514 1.276383 -0.339153 14 1 0 -1.279820 1.096229 1.250306 15 1 0 -1.279820 -1.096229 1.250306 16 1 0 -2.124514 -1.276383 -0.339153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5340305 3.7548160 2.3792561 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7880142808 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= 4900145. SCF Done: E(RHF) = -231.602797476 A.U. after 8 cycles Convg = 0.3324D-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 -0.000059086 -0.000334889 0.000226144 2 6 0.000320045 0.000167356 -0.000294207 3 6 -0.000085968 -0.000352928 0.000186639 4 6 0.000019602 0.000351561 -0.000206889 5 6 0.000234779 -0.000401640 0.000023634 6 6 0.000046485 0.000369601 -0.000167384 7 1 0.000013568 0.000080541 0.000029543 8 1 0.000062258 0.000032298 -0.000057114 9 1 0.000045744 -0.000077904 0.000004445 10 1 -0.000123567 -0.000070690 0.000160228 11 1 -0.000001271 -0.000018480 0.000084857 12 1 -0.000083432 0.000197144 0.000010616 13 1 -0.000047947 0.000039263 -0.000060855 14 1 -0.000119144 0.000173179 -0.000041864 15 1 -0.000159280 -0.000094654 0.000107748 16 1 -0.000062786 -0.000059758 -0.000005541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401640 RMS 0.000166547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160502 RMS 0.000071036 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- 0.00583 0.01404 0.01678 0.01981 0.02705 Eigenvalues --- 0.04011 0.04065 0.05254 0.05361 0.05919 Eigenvalues --- 0.06279 0.06368 0.06413 0.06582 0.06736 Eigenvalues --- 0.07852 0.07924 0.08179 0.08278 0.08680 Eigenvalues --- 0.09804 0.09935 0.10344 0.14960 0.14982 Eigenvalues --- 0.15875 0.19234 0.20706 0.34418 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34597 0.35424 0.38112 0.38582 0.40606 Eigenvalues --- 0.42226 0.456941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00301 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00301 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01090 0.00942 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00441 -0.00441 -0.00882 0.01090 -0.00942 A10 A11 A12 A13 A14 1 -0.01015 0.01360 0.00119 0.00882 -0.01360 A15 A16 A17 A18 A19 1 0.01015 0.00942 -0.01090 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00441 -0.00441 -0.00942 0.01090 0.00119 A25 A26 A27 A28 A29 1 0.00882 0.01015 -0.01360 -0.00882 0.01360 A30 D1 D2 D3 D4 1 -0.01015 -0.08355 -0.08266 -0.08941 -0.08852 D5 D6 D7 D8 D9 1 -0.09723 -0.08355 -0.08941 -0.09634 -0.08266 D10 D11 D12 D13 D14 1 -0.08852 0.20357 0.21092 0.20783 0.20783 D15 D16 D17 D18 D19 1 0.21518 0.21209 0.21092 0.21828 0.21518 D20 D21 D22 D23 D24 1 -0.09723 -0.09634 -0.08941 -0.08852 -0.08355 D25 D26 D27 D28 D29 1 -0.08266 -0.08941 -0.08355 -0.08852 -0.08266 D30 D31 D32 D33 D34 1 -0.09723 -0.09634 0.20357 0.21092 0.20783 D35 D36 D37 D38 D39 1 0.20783 0.21518 0.21209 0.21092 0.21828 D40 D41 D42 1 0.21518 -0.09723 -0.09634 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05326 0.00301 0.00000 0.00583 2 R2 0.00412 0.00000 0.00000 0.01404 3 R3 0.00302 0.00000 0.00014 0.01678 4 R4 -0.05326 -0.00301 0.00000 0.01981 5 R5 0.00000 0.00000 -0.00027 0.02705 6 R6 0.58280 0.00000 0.00000 0.04011 7 R7 -0.00412 0.00000 0.00000 0.04065 8 R8 -0.00302 0.00000 0.00000 0.05254 9 R9 -0.05326 0.00301 0.00000 0.05361 10 R10 -0.00302 0.00000 -0.00003 0.05919 11 R11 -0.00412 0.00000 0.00000 0.06279 12 R12 0.05326 -0.00301 -0.00008 0.06368 13 R13 0.00000 0.00000 0.00000 0.06413 14 R14 0.00302 0.00000 0.00000 0.06582 15 R15 0.00412 0.00000 0.00000 0.06736 16 R16 -0.58280 0.00000 0.00000 0.07852 17 A1 -0.04423 -0.01090 0.00005 0.07924 18 A2 -0.01423 0.00942 0.00000 0.08179 19 A3 -0.02076 -0.00119 0.00000 0.08278 20 A4 0.00000 0.00000 0.00000 0.08680 21 A5 -0.00686 0.00441 0.00000 0.09804 22 A6 0.00686 -0.00441 0.00031 0.09935 23 A7 -0.10988 -0.00882 0.00018 0.10344 24 A8 0.04423 0.01090 0.00000 0.14960 25 A9 0.01423 -0.00942 0.00000 0.14982 26 A10 -0.04294 -0.01015 0.00000 0.15875 27 A11 -0.00054 0.01360 0.00000 0.19234 28 A12 0.02076 0.00119 0.00011 0.20706 29 A13 -0.10988 0.00882 0.00003 0.34418 30 A14 -0.00054 -0.01360 0.00000 0.34436 31 A15 -0.04294 0.01015 0.00000 0.34436 32 A16 0.01423 0.00942 0.00000 0.34436 33 A17 0.04423 -0.01090 0.00000 0.34440 34 A18 0.02076 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00686 0.00441 0.00000 0.34597 37 A21 -0.00686 -0.00441 -0.00015 0.35424 38 A22 -0.01423 -0.00942 -0.00030 0.38112 39 A23 -0.04423 0.01090 0.00000 0.38582 40 A24 -0.02076 0.00119 0.00000 0.40606 41 A25 0.10988 0.00882 0.00000 0.42226 42 A26 0.04294 0.01015 -0.00029 0.45694 43 A27 0.00054 -0.01360 0.000001000.00000 44 A28 0.10988 -0.00882 0.000001000.00000 45 A29 0.00054 0.01360 0.000001000.00000 46 A30 0.04294 -0.01015 0.000001000.00000 47 D1 0.16532 -0.08355 0.000001000.00000 48 D2 0.16394 -0.08266 0.000001000.00000 49 D3 -0.00596 -0.08941 0.000001000.00000 50 D4 -0.00735 -0.08852 0.000001000.00000 51 D5 0.05557 -0.09723 0.000001000.00000 52 D6 0.16532 -0.08355 0.000001000.00000 53 D7 -0.00596 -0.08941 0.000001000.00000 54 D8 0.05418 -0.09634 0.000001000.00000 55 D9 0.16394 -0.08266 0.000001000.00000 56 D10 -0.00735 -0.08852 0.000001000.00000 57 D11 0.00000 0.20357 0.000001000.00000 58 D12 -0.00328 0.21092 0.000001000.00000 59 D13 0.01282 0.20783 0.000001000.00000 60 D14 -0.01282 0.20783 0.000001000.00000 61 D15 -0.01611 0.21518 0.000001000.00000 62 D16 0.00000 0.21209 0.000001000.00000 63 D17 0.00328 0.21092 0.000001000.00000 64 D18 0.00000 0.21828 0.000001000.00000 65 D19 0.01611 0.21518 0.000001000.00000 66 D20 -0.05557 -0.09723 0.000001000.00000 67 D21 -0.05418 -0.09634 0.000001000.00000 68 D22 0.00596 -0.08941 0.000001000.00000 69 D23 0.00735 -0.08852 0.000001000.00000 70 D24 -0.16532 -0.08355 0.000001000.00000 71 D25 -0.16394 -0.08266 0.000001000.00000 72 D26 0.00596 -0.08941 0.000001000.00000 73 D27 -0.16532 -0.08355 0.000001000.00000 74 D28 0.00735 -0.08852 0.000001000.00000 75 D29 -0.16394 -0.08266 0.000001000.00000 76 D30 0.05557 -0.09723 0.000001000.00000 77 D31 0.05418 -0.09634 0.000001000.00000 78 D32 0.00000 0.20357 0.000001000.00000 79 D33 -0.00328 0.21092 0.000001000.00000 80 D34 0.01282 0.20783 0.000001000.00000 81 D35 -0.01282 0.20783 0.000001000.00000 82 D36 -0.01611 0.21518 0.000001000.00000 83 D37 0.00000 0.21209 0.000001000.00000 84 D38 0.00328 0.21092 0.000001000.00000 85 D39 0.00000 0.21828 0.000001000.00000 86 D40 0.01611 0.21518 0.000001000.00000 87 D41 -0.05557 -0.09723 0.000001000.00000 88 D42 -0.05418 -0.09634 0.000001000.00000 RFO step: Lambda0=5.833342995D-03 Lambda=-5.92677821D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096981 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61031 -0.00014 0.00000 0.00024 0.00042 2.61073 R2 2.02939 -0.00002 0.00000 0.00004 0.00004 2.02944 R3 2.03029 -0.00014 0.00000 -0.00032 -0.00170 2.02859 R4 2.61031 -0.00014 0.00000 0.00027 0.00042 2.61073 R5 2.03409 -0.00005 0.00000 0.00003 0.00003 2.03413 R6 4.05073 0.00000 0.00000 -0.00413 -0.00431 4.04642 R7 2.02939 -0.00002 0.00000 0.00004 0.00004 2.02944 R8 2.03029 -0.00014 0.00000 -0.00032 -0.00170 2.02859 R9 2.61031 -0.00014 0.00000 0.00024 0.00042 2.61073 R10 2.03029 -0.00014 0.00000 -0.00032 -0.00170 2.02859 R11 2.02939 -0.00002 0.00000 0.00004 0.00004 2.02944 R12 2.61031 -0.00014 0.00000 0.00027 0.00042 2.61073 R13 2.03409 -0.00005 0.00000 0.00003 0.00003 2.03413 R14 2.03029 -0.00014 0.00000 -0.00032 -0.00170 2.02859 R15 2.02939 -0.00002 0.00000 0.00004 0.00004 2.02944 R16 4.05073 0.00000 0.00000 -0.00413 -0.00431 4.04642 A1 2.08943 -0.00005 0.00000 -0.00058 -0.00054 2.08889 A2 2.07518 -0.00004 0.00000 -0.00063 0.00020 2.07539 A3 2.00213 0.00002 0.00000 -0.00041 -0.00163 2.00050 A4 2.12369 0.00006 0.00000 0.00001 -0.00050 2.12319 A5 2.05036 -0.00004 0.00000 -0.00046 -0.00016 2.05020 A6 2.05036 -0.00004 0.00000 -0.00042 -0.00016 2.05020 A7 1.80239 0.00004 0.00000 0.00141 0.00140 1.80379 A8 2.08943 -0.00005 0.00000 -0.00066 -0.00054 2.08889 A9 2.07518 -0.00004 0.00000 -0.00055 0.00020 2.07539 A10 1.76249 0.00007 0.00000 0.00117 0.00135 1.76384 A11 1.59356 0.00004 0.00000 0.00061 0.00106 1.59462 A12 2.00213 0.00002 0.00000 -0.00042 -0.00163 2.00050 A13 1.80239 0.00004 0.00000 0.00134 0.00140 1.80379 A14 1.59356 0.00004 0.00000 0.00072 0.00106 1.59462 A15 1.76249 0.00007 0.00000 0.00109 0.00135 1.76384 A16 2.07518 -0.00004 0.00000 -0.00063 0.00020 2.07539 A17 2.08943 -0.00005 0.00000 -0.00058 -0.00054 2.08889 A18 2.00213 0.00002 0.00000 -0.00041 -0.00163 2.00050 A19 2.12369 0.00006 0.00000 0.00001 -0.00050 2.12319 A20 2.05036 -0.00004 0.00000 -0.00046 -0.00016 2.05020 A21 2.05036 -0.00004 0.00000 -0.00042 -0.00016 2.05020 A22 2.07518 -0.00004 0.00000 -0.00055 0.00020 2.07539 A23 2.08943 -0.00005 0.00000 -0.00066 -0.00054 2.08889 A24 2.00213 0.00002 0.00000 -0.00042 -0.00163 2.00050 A25 1.80239 0.00004 0.00000 0.00134 0.00140 1.80379 A26 1.76249 0.00007 0.00000 0.00109 0.00135 1.76384 A27 1.59356 0.00004 0.00000 0.00072 0.00106 1.59462 A28 1.80239 0.00004 0.00000 0.00141 0.00140 1.80379 A29 1.59356 0.00004 0.00000 0.00061 0.00106 1.59462 A30 1.76249 0.00007 0.00000 0.00117 0.00135 1.76384 D1 3.07349 -0.00002 0.00000 -0.00046 -0.00024 3.07325 D2 0.30271 0.00005 0.00000 0.00226 0.00231 0.30503 D3 -0.59390 -0.00016 0.00000 -0.00395 -0.00480 -0.59870 D4 2.91851 -0.00009 0.00000 -0.00123 -0.00225 2.91626 D5 -1.13444 0.00011 0.00000 0.00326 0.00264 -1.13180 D6 -3.07349 0.00002 0.00000 0.00112 0.00024 -3.07325 D7 0.59390 0.00016 0.00000 0.00465 0.00480 0.59870 D8 1.63634 0.00004 0.00000 0.00053 0.00009 1.63643 D9 -0.30271 -0.00005 0.00000 -0.00161 -0.00231 -0.30503 D10 -2.91851 0.00009 0.00000 0.00192 0.00225 -2.91626 D11 0.00000 0.00000 0.00000 -0.00080 0.00000 0.00000 D12 2.09674 -0.00003 0.00000 -0.00103 0.00074 2.09748 D13 -2.17070 0.00001 0.00000 -0.00116 -0.00052 -2.17123 D14 2.17070 -0.00001 0.00000 -0.00048 0.00052 2.17123 D15 -2.01575 -0.00004 0.00000 -0.00070 0.00127 -2.01448 D16 0.00000 0.00000 0.00000 -0.00083 0.00000 0.00000 D17 -2.09674 0.00003 0.00000 -0.00063 -0.00074 -2.09748 D18 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 D19 2.01575 0.00004 0.00000 -0.00099 -0.00127 2.01448 D20 1.13444 -0.00011 0.00000 -0.00249 -0.00264 1.13180 D21 -1.63634 -0.00004 0.00000 0.00022 -0.00009 -1.63643 D22 -0.59390 -0.00016 0.00000 -0.00395 -0.00480 -0.59870 D23 2.91851 -0.00009 0.00000 -0.00123 -0.00225 2.91626 D24 3.07349 -0.00002 0.00000 -0.00046 -0.00024 3.07325 D25 0.30271 0.00005 0.00000 0.00226 0.00231 0.30503 D26 0.59390 0.00016 0.00000 0.00465 0.00480 0.59870 D27 -3.07349 0.00002 0.00000 0.00112 0.00024 -3.07325 D28 -2.91851 0.00009 0.00000 0.00192 0.00225 -2.91626 D29 -0.30271 -0.00005 0.00000 -0.00161 -0.00231 -0.30503 D30 1.13444 -0.00011 0.00000 -0.00249 -0.00264 1.13180 D31 -1.63634 -0.00004 0.00000 0.00022 -0.00009 -1.63643 D32 0.00000 0.00000 0.00000 -0.00080 0.00000 0.00000 D33 -2.09674 0.00003 0.00000 -0.00063 -0.00074 -2.09748 D34 2.17070 -0.00001 0.00000 -0.00048 0.00052 2.17123 D35 -2.17070 0.00001 0.00000 -0.00116 -0.00052 -2.17123 D36 2.01575 0.00004 0.00000 -0.00099 -0.00127 2.01448 D37 0.00000 0.00000 0.00000 -0.00083 0.00000 0.00000 D38 2.09674 -0.00003 0.00000 -0.00103 0.00074 2.09748 D39 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 D40 -2.01575 -0.00004 0.00000 -0.00070 0.00127 -2.01448 D41 -1.13444 0.00011 0.00000 0.00326 0.00264 -1.13180 D42 1.63634 0.00004 0.00000 0.00053 0.00009 1.63643 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.003044 0.001800 NO RMS Displacement 0.000970 0.001200 YES Predicted change in Energy=-6.202225D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082570 -0.569499 0.218590 2 6 0 0.095272 0.343128 1.240415 3 6 0 1.187222 0.282563 2.084583 4 6 0 0.909455 -1.571030 3.120000 5 6 0 -0.265252 -2.062714 2.584318 6 6 0 -0.360337 -2.423092 1.254007 7 1 0 -0.974052 -0.531739 -0.379042 8 1 0 -0.774376 0.871959 1.590725 9 1 0 -1.180452 -1.837862 3.104431 10 1 0 0.496650 -2.851505 0.769850 11 1 0 -1.305272 -2.742030 0.855627 12 1 0 0.781052 -0.953639 -0.290298 13 1 0 1.262213 0.968850 2.907211 14 1 0 2.129502 -0.048796 1.691286 15 1 0 1.845100 -1.946662 2.751434 16 1 0 0.930993 -1.241441 4.141879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381536 0.000000 3 C 2.412532 1.381536 0.000000 4 C 3.225734 2.803522 2.141273 0.000000 5 C 2.803522 2.779232 2.803522 1.381536 0.000000 6 C 2.141273 2.803522 3.225734 2.412532 1.381536 7 H 1.073932 2.128729 3.376928 4.107435 3.409954 8 H 2.106929 1.076414 2.106929 3.337988 3.139863 9 H 3.337988 3.139863 3.337988 2.106929 1.076414 10 H 2.418044 3.253954 3.468110 2.707993 2.120137 11 H 2.573074 3.409954 4.107435 3.376928 2.128729 12 H 1.073486 2.120137 2.707993 3.468110 3.253954 13 H 3.376928 2.128729 1.073932 2.573074 3.409954 14 H 2.707993 2.120137 1.073486 2.418044 3.253954 15 H 3.468110 3.253954 2.418044 1.073486 2.120137 16 H 4.107435 3.409954 2.573074 1.073932 2.128729 6 7 8 9 10 6 C 0.000000 7 H 2.573074 0.000000 8 H 3.337988 2.426977 0.000000 9 H 2.106929 3.726008 3.130388 0.000000 10 H 1.073486 2.977286 4.019145 3.048017 0.000000 11 H 1.073932 2.553331 3.726008 2.426977 1.807281 12 H 2.418044 1.807281 3.048017 4.019145 2.192417 13 H 4.107435 4.248777 2.426977 3.726008 4.444042 14 H 3.468110 3.761853 3.048017 4.019145 3.372006 15 H 2.707993 4.444042 4.019145 3.048017 2.561978 16 H 3.376928 4.956975 3.726008 2.426977 3.761853 11 12 13 14 15 11 H 0.000000 12 H 2.977286 0.000000 13 H 4.956975 3.761853 0.000000 14 H 4.444042 2.561978 1.807281 0.000000 15 H 3.761853 3.372006 2.977286 2.192417 0.000000 16 H 4.248777 4.444042 2.553331 2.977286 1.807281 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 1.206266 1.070637 0.178612 2 6 0 0.000000 1.389616 -0.414529 3 6 0 -1.206266 1.070637 0.178612 4 6 0 -1.206266 -1.070637 0.178612 5 6 0 0.000000 -1.389616 -0.414529 6 6 0 1.206266 -1.070637 0.178612 7 1 0 2.124388 1.276665 -0.339011 8 1 0 0.000000 1.565194 -1.476527 9 1 0 0.000000 -1.565194 -1.476527 10 1 0 1.280989 -1.096208 1.249189 11 1 0 2.124388 -1.276665 -0.339011 12 1 0 1.280989 1.096208 1.249189 13 1 0 -2.124388 1.276665 -0.339011 14 1 0 -1.280989 1.096208 1.249189 15 1 0 -1.280989 -1.096208 1.249189 16 1 0 -2.124388 -1.276665 -0.339011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345691 3.7570093 2.3797056 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8164943999 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= 4900145. SCF Done: E(RHF) = -231.602798977 A.U. after 8 cycles Convg = 0.3924D-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 -0.000562918 0.000124723 0.000277215 2 6 0.000252042 -0.000144625 -0.000105473 3 6 -0.000523109 0.000151436 0.000335715 4 6 -0.000497397 0.000323013 0.000239872 5 6 0.000262809 -0.000072779 -0.000145606 6 6 -0.000537206 0.000296301 0.000181372 7 1 -0.000086673 0.000054834 0.000107250 8 1 0.000074159 0.000036781 -0.000067260 9 1 0.000054965 -0.000091306 0.000004289 10 1 0.000534654 -0.000214039 -0.000122787 11 1 -0.000082617 0.000081906 0.000092127 12 1 0.000549327 -0.000116129 -0.000177480 13 1 -0.000146360 0.000014783 0.000019539 14 1 0.000432649 -0.000194422 -0.000348940 15 1 0.000417977 -0.000292332 -0.000294248 16 1 -0.000142303 0.000041855 0.000004416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562918 RMS 0.000263236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000567625 RMS 0.000136463 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- 0.00583 0.01402 0.01631 0.01801 0.01983 Eigenvalues --- 0.04007 0.04071 0.05256 0.05356 0.05733 Eigenvalues --- 0.06274 0.06418 0.06458 0.06589 0.06740 Eigenvalues --- 0.07848 0.07932 0.08181 0.08280 0.08681 Eigenvalues --- 0.09620 0.09819 0.10363 0.14946 0.14969 Eigenvalues --- 0.15897 0.19243 0.20825 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34597 0.35417 0.38208 0.38581 0.40606 Eigenvalues --- 0.42221 0.454901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00301 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00301 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01087 0.00939 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00444 -0.00444 -0.00879 0.01087 -0.00939 A10 A11 A12 A13 A14 1 -0.01013 0.01358 0.00119 0.00879 -0.01358 A15 A16 A17 A18 A19 1 0.01013 0.00939 -0.01087 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00444 -0.00444 -0.00939 0.01087 0.00119 A25 A26 A27 A28 A29 1 0.00879 0.01013 -0.01358 -0.00879 0.01358 A30 D1 D2 D3 D4 1 -0.01013 -0.08361 -0.08271 -0.08943 -0.08852 D5 D6 D7 D8 D9 1 -0.09723 -0.08361 -0.08943 -0.09633 -0.08271 D10 D11 D12 D13 D14 1 -0.08852 0.20362 0.21094 0.20783 0.20783 D15 D16 D17 D18 D19 1 0.21514 0.21204 0.21094 0.21825 0.21514 D20 D21 D22 D23 D24 1 -0.09723 -0.09633 -0.08943 -0.08852 -0.08361 D25 D26 D27 D28 D29 1 -0.08271 -0.08943 -0.08361 -0.08852 -0.08271 D30 D31 D32 D33 D34 1 -0.09723 -0.09633 0.20362 0.21094 0.20783 D35 D36 D37 D38 D39 1 0.20783 0.21514 0.21204 0.21094 0.21825 D40 D41 D42 1 0.21514 -0.09723 -0.09633 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05325 0.00301 0.00000 0.00583 2 R2 0.00412 0.00000 0.00000 0.01402 3 R3 0.00302 0.00000 -0.00012 0.01631 4 R4 -0.05325 -0.00301 -0.00009 0.01801 5 R5 0.00000 0.00000 0.00000 0.01983 6 R6 0.58284 0.00000 0.00000 0.04007 7 R7 -0.00412 0.00000 0.00000 0.04071 8 R8 -0.00302 0.00000 0.00000 0.05256 9 R9 -0.05325 0.00301 0.00000 0.05356 10 R10 -0.00302 0.00000 -0.00022 0.05733 11 R11 -0.00412 0.00000 0.00000 0.06274 12 R12 0.05325 -0.00301 0.00000 0.06418 13 R13 0.00000 0.00000 -0.00017 0.06458 14 R14 0.00302 0.00000 0.00000 0.06589 15 R15 0.00412 0.00000 0.00000 0.06740 16 R16 -0.58284 0.00000 0.00000 0.07848 17 A1 -0.04451 -0.01087 -0.00002 0.07932 18 A2 -0.01447 0.00939 0.00000 0.08181 19 A3 -0.02090 -0.00119 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08681 21 A5 -0.00682 0.00444 0.00020 0.09620 22 A6 0.00682 -0.00444 0.00000 0.09819 23 A7 -0.10988 -0.00879 0.00005 0.10363 24 A8 0.04451 0.01087 0.00000 0.14946 25 A9 0.01447 -0.00939 0.00000 0.14969 26 A10 -0.04299 -0.01013 0.00000 0.15897 27 A11 -0.00049 0.01358 0.00000 0.19243 28 A12 0.02090 0.00119 0.00021 0.20825 29 A13 -0.10988 0.00879 0.00000 0.34436 30 A14 -0.00049 -0.01358 0.00000 0.34436 31 A15 -0.04299 0.01013 0.00000 0.34436 32 A16 0.01447 0.00939 -0.00021 0.34437 33 A17 0.04451 -0.01087 0.00000 0.34440 34 A18 0.02090 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00682 0.00444 0.00000 0.34597 37 A21 -0.00682 -0.00444 0.00004 0.35417 38 A22 -0.01447 -0.00939 0.00108 0.38208 39 A23 -0.04451 0.01087 0.00000 0.38581 40 A24 -0.02090 0.00119 0.00000 0.40606 41 A25 0.10988 0.00879 0.00000 0.42221 42 A26 0.04299 0.01013 -0.00050 0.45490 43 A27 0.00049 -0.01358 0.000001000.00000 44 A28 0.10988 -0.00879 0.000001000.00000 45 A29 0.00049 0.01358 0.000001000.00000 46 A30 0.04299 -0.01013 0.000001000.00000 47 D1 0.16523 -0.08361 0.000001000.00000 48 D2 0.16384 -0.08271 0.000001000.00000 49 D3 -0.00596 -0.08943 0.000001000.00000 50 D4 -0.00735 -0.08852 0.000001000.00000 51 D5 0.05553 -0.09723 0.000001000.00000 52 D6 0.16523 -0.08361 0.000001000.00000 53 D7 -0.00596 -0.08943 0.000001000.00000 54 D8 0.05414 -0.09633 0.000001000.00000 55 D9 0.16384 -0.08271 0.000001000.00000 56 D10 -0.00735 -0.08852 0.000001000.00000 57 D11 0.00000 0.20362 0.000001000.00000 58 D12 -0.00327 0.21094 0.000001000.00000 59 D13 0.01293 0.20783 0.000001000.00000 60 D14 -0.01293 0.20783 0.000001000.00000 61 D15 -0.01620 0.21514 0.000001000.00000 62 D16 0.00000 0.21204 0.000001000.00000 63 D17 0.00327 0.21094 0.000001000.00000 64 D18 0.00000 0.21825 0.000001000.00000 65 D19 0.01620 0.21514 0.000001000.00000 66 D20 -0.05553 -0.09723 0.000001000.00000 67 D21 -0.05414 -0.09633 0.000001000.00000 68 D22 0.00596 -0.08943 0.000001000.00000 69 D23 0.00735 -0.08852 0.000001000.00000 70 D24 -0.16523 -0.08361 0.000001000.00000 71 D25 -0.16384 -0.08271 0.000001000.00000 72 D26 0.00596 -0.08943 0.000001000.00000 73 D27 -0.16523 -0.08361 0.000001000.00000 74 D28 0.00735 -0.08852 0.000001000.00000 75 D29 -0.16384 -0.08271 0.000001000.00000 76 D30 0.05553 -0.09723 0.000001000.00000 77 D31 0.05414 -0.09633 0.000001000.00000 78 D32 0.00000 0.20362 0.000001000.00000 79 D33 -0.00327 0.21094 0.000001000.00000 80 D34 0.01293 0.20783 0.000001000.00000 81 D35 -0.01293 0.20783 0.000001000.00000 82 D36 -0.01620 0.21514 0.000001000.00000 83 D37 0.00000 0.21204 0.000001000.00000 84 D38 0.00327 0.21094 0.000001000.00000 85 D39 0.00000 0.21825 0.000001000.00000 86 D40 0.01620 0.21514 0.000001000.00000 87 D41 -0.05553 -0.09723 0.000001000.00000 88 D42 -0.05414 -0.09633 0.000001000.00000 RFO step: Lambda0=5.833031336D-03 Lambda=-6.99989034D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099777 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61073 -0.00019 0.00000 -0.00024 -0.00009 2.61064 R2 2.02944 0.00001 0.00000 -0.00001 -0.00001 2.02943 R3 2.02859 0.00057 0.00000 0.00147 0.00028 2.02887 R4 2.61073 -0.00019 0.00000 -0.00022 -0.00009 2.61064 R5 2.03413 -0.00006 0.00000 -0.00009 -0.00009 2.03404 R6 4.04642 -0.00004 0.00000 -0.00267 -0.00283 4.04359 R7 2.02944 0.00001 0.00000 -0.00001 -0.00001 2.02943 R8 2.02859 0.00057 0.00000 0.00147 0.00028 2.02887 R9 2.61073 -0.00019 0.00000 -0.00024 -0.00009 2.61064 R10 2.02859 0.00057 0.00000 0.00147 0.00028 2.02887 R11 2.02944 0.00001 0.00000 -0.00001 -0.00001 2.02943 R12 2.61073 -0.00019 0.00000 -0.00022 -0.00009 2.61064 R13 2.03413 -0.00006 0.00000 -0.00009 -0.00009 2.03404 R14 2.02859 0.00057 0.00000 0.00147 0.00028 2.02887 R15 2.02944 0.00001 0.00000 -0.00001 -0.00001 2.02943 R16 4.04642 -0.00004 0.00000 -0.00267 -0.00283 4.04359 A1 2.08889 -0.00004 0.00000 -0.00069 -0.00066 2.08823 A2 2.07539 -0.00007 0.00000 -0.00109 -0.00037 2.07502 A3 2.00050 0.00009 0.00000 0.00109 0.00004 2.00054 A4 2.12319 0.00009 0.00000 0.00044 0.00000 2.12319 A5 2.05020 -0.00005 0.00000 -0.00025 0.00000 2.05019 A6 2.05020 -0.00005 0.00000 -0.00022 0.00000 2.05019 A7 1.80379 0.00000 0.00000 0.00072 0.00070 1.80449 A8 2.08889 -0.00004 0.00000 -0.00077 -0.00066 2.08823 A9 2.07539 -0.00007 0.00000 -0.00102 -0.00037 2.07502 A10 1.76384 0.00003 0.00000 0.00035 0.00050 1.76434 A11 1.59462 0.00001 0.00000 0.00040 0.00078 1.59540 A12 2.00050 0.00009 0.00000 0.00109 0.00004 2.00054 A13 1.80379 0.00000 0.00000 0.00066 0.00070 1.80449 A14 1.59462 0.00001 0.00000 0.00049 0.00078 1.59540 A15 1.76384 0.00003 0.00000 0.00028 0.00050 1.76434 A16 2.07539 -0.00007 0.00000 -0.00109 -0.00037 2.07502 A17 2.08889 -0.00004 0.00000 -0.00069 -0.00066 2.08823 A18 2.00050 0.00009 0.00000 0.00109 0.00004 2.00054 A19 2.12319 0.00009 0.00000 0.00044 0.00000 2.12319 A20 2.05020 -0.00005 0.00000 -0.00025 0.00000 2.05019 A21 2.05020 -0.00005 0.00000 -0.00022 0.00000 2.05019 A22 2.07539 -0.00007 0.00000 -0.00102 -0.00037 2.07502 A23 2.08889 -0.00004 0.00000 -0.00077 -0.00066 2.08823 A24 2.00050 0.00009 0.00000 0.00109 0.00004 2.00054 A25 1.80379 0.00000 0.00000 0.00066 0.00070 1.80449 A26 1.76384 0.00003 0.00000 0.00028 0.00050 1.76434 A27 1.59462 0.00001 0.00000 0.00049 0.00078 1.59540 A28 1.80379 0.00000 0.00000 0.00072 0.00070 1.80449 A29 1.59462 0.00001 0.00000 0.00040 0.00078 1.59540 A30 1.76384 0.00003 0.00000 0.00035 0.00050 1.76434 D1 3.07325 -0.00004 0.00000 -0.00087 -0.00067 3.07258 D2 0.30503 -0.00002 0.00000 -0.00070 -0.00065 0.30438 D3 -0.59870 -0.00004 0.00000 -0.00196 -0.00270 -0.60140 D4 2.91626 -0.00003 0.00000 -0.00179 -0.00268 2.91358 D5 -1.13180 0.00005 0.00000 0.00201 0.00147 -1.13033 D6 -3.07325 0.00004 0.00000 0.00144 0.00067 -3.07258 D7 0.59870 0.00004 0.00000 0.00257 0.00270 0.60140 D8 1.63643 0.00004 0.00000 0.00183 0.00145 1.63788 D9 -0.30503 0.00002 0.00000 0.00126 0.00065 -0.30438 D10 -2.91626 0.00003 0.00000 0.00240 0.00268 -2.91358 D11 0.00000 0.00000 0.00000 -0.00069 0.00000 0.00000 D12 2.09748 -0.00007 0.00000 -0.00157 -0.00004 2.09744 D13 -2.17123 0.00003 0.00000 -0.00031 0.00024 -2.17099 D14 2.17123 -0.00003 0.00000 -0.00111 -0.00024 2.17099 D15 -2.01448 -0.00010 0.00000 -0.00199 -0.00028 -2.01476 D16 0.00000 0.00000 0.00000 -0.00072 0.00000 0.00000 D17 -2.09748 0.00007 0.00000 0.00014 0.00004 -2.09744 D18 0.00000 0.00000 0.00000 -0.00074 0.00000 0.00000 D19 2.01448 0.00010 0.00000 0.00053 0.00028 2.01476 D20 1.13180 -0.00005 0.00000 -0.00135 -0.00147 1.13033 D21 -1.63643 -0.00004 0.00000 -0.00118 -0.00145 -1.63788 D22 -0.59870 -0.00004 0.00000 -0.00196 -0.00270 -0.60140 D23 2.91626 -0.00003 0.00000 -0.00179 -0.00268 2.91358 D24 3.07325 -0.00004 0.00000 -0.00087 -0.00067 3.07258 D25 0.30503 -0.00002 0.00000 -0.00070 -0.00065 0.30438 D26 0.59870 0.00004 0.00000 0.00257 0.00270 0.60140 D27 -3.07325 0.00004 0.00000 0.00144 0.00067 -3.07258 D28 -2.91626 0.00003 0.00000 0.00240 0.00268 -2.91358 D29 -0.30503 0.00002 0.00000 0.00126 0.00065 -0.30438 D30 1.13180 -0.00005 0.00000 -0.00135 -0.00147 1.13033 D31 -1.63643 -0.00004 0.00000 -0.00118 -0.00145 -1.63788 D32 0.00000 0.00000 0.00000 -0.00069 0.00000 0.00000 D33 -2.09748 0.00007 0.00000 0.00014 0.00004 -2.09744 D34 2.17123 -0.00003 0.00000 -0.00111 -0.00024 2.17099 D35 -2.17123 0.00003 0.00000 -0.00031 0.00024 -2.17099 D36 2.01448 0.00010 0.00000 0.00053 0.00028 2.01476 D37 0.00000 0.00000 0.00000 -0.00072 0.00000 0.00000 D38 2.09748 -0.00007 0.00000 -0.00157 -0.00004 2.09744 D39 0.00000 0.00000 0.00000 -0.00074 0.00000 0.00000 D40 -2.01448 -0.00010 0.00000 -0.00199 -0.00028 -2.01476 D41 -1.13180 0.00005 0.00000 0.00201 0.00147 -1.13033 D42 1.63643 0.00004 0.00000 0.00183 0.00145 1.63788 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.003659 0.001800 NO RMS Displacement 0.000749 0.001200 YES Predicted change in Energy=-1.742381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082568 -0.570165 0.218948 2 6 0 0.095816 0.343069 1.240072 3 6 0 1.187178 0.281867 2.084875 4 6 0 0.909606 -1.570429 3.119568 5 6 0 -0.264756 -2.063094 2.584155 6 6 0 -0.360141 -2.422460 1.253640 7 1 0 -0.974177 -0.531644 -0.378436 8 1 0 -0.773345 0.873227 1.589444 9 1 0 -1.179901 -1.839798 3.104940 10 1 0 0.496650 -2.851757 0.769596 11 1 0 -1.305338 -2.741542 0.856014 12 1 0 0.781076 -0.953726 -0.290644 13 1 0 1.261629 0.968637 2.907141 14 1 0 2.129827 -0.048681 1.691382 15 1 0 1.845401 -1.946712 2.751622 16 1 0 0.930468 -1.241262 4.141591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381489 0.000000 3 C 2.412447 1.381489 0.000000 4 C 3.224676 2.802897 2.139774 0.000000 5 C 2.802897 2.779603 2.802897 1.381489 0.000000 6 C 2.139774 2.802897 3.224676 2.412447 1.381489 7 H 1.073926 2.128280 3.376560 4.106549 3.409628 8 H 2.106848 1.076368 2.106848 3.338421 3.141671 9 H 3.338421 3.141671 3.338421 2.106848 1.076368 10 H 2.417513 3.254064 3.467908 2.708266 2.119989 11 H 2.572139 3.409628 4.106549 3.376560 2.128280 12 H 1.073632 2.119989 2.708266 3.467908 3.254064 13 H 3.376560 2.128280 1.073926 2.572139 3.409628 14 H 2.708266 2.119989 1.073632 2.417513 3.254064 15 H 3.467908 3.254064 2.417513 1.073632 2.119989 16 H 4.106549 3.409628 2.572139 1.073926 2.128280 6 7 8 9 10 6 C 0.000000 7 H 2.572139 0.000000 8 H 3.338421 2.426220 0.000000 9 H 2.106848 3.726593 3.134090 0.000000 10 H 1.073632 2.977286 4.020018 3.047739 0.000000 11 H 1.073926 2.552878 3.726593 2.426220 1.807422 12 H 2.417513 1.807422 3.047739 4.020018 2.192607 13 H 4.106549 4.247904 2.426220 3.726593 4.444064 14 H 3.467908 3.761947 3.047739 4.020018 3.372565 15 H 2.708266 4.444064 4.020018 3.047739 2.562551 16 H 3.376560 4.955993 3.726593 2.426220 3.761947 11 12 13 14 15 11 H 0.000000 12 H 2.977286 0.000000 13 H 4.955993 3.761947 0.000000 14 H 4.444064 2.562551 1.807422 0.000000 15 H 3.761947 3.372565 2.977286 2.192607 0.000000 16 H 4.247904 4.444064 2.552878 2.977286 1.807422 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 1.206223 1.069887 0.178470 2 6 0 0.000000 1.389802 -0.414143 3 6 0 -1.206223 1.069887 0.178470 4 6 0 -1.206223 -1.069887 0.178470 5 6 0 0.000000 -1.389802 -0.414143 6 6 0 1.206223 -1.069887 0.178470 7 1 0 2.123952 1.276439 -0.339631 8 1 0 0.000000 1.567045 -1.475818 9 1 0 0.000000 -1.567045 -1.475818 10 1 0 1.281275 -1.096304 1.249150 11 1 0 2.123952 -1.276439 -0.339631 12 1 0 1.281275 1.096304 1.249150 13 1 0 -2.123952 1.276439 -0.339631 14 1 0 -1.281275 1.096304 1.249150 15 1 0 -1.281275 -1.096304 1.249150 16 1 0 -2.123952 -1.276439 -0.339631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354831 3.7588937 2.3804215 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8431845890 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= 4900145. SCF Done: E(RHF) = -231.602800728 A.U. after 7 cycles Convg = 0.4677D-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 -0.000460564 0.000173385 0.000085823 2 6 0.000153142 -0.000088767 -0.000063678 3 6 -0.000339726 0.000254470 0.000263398 4 6 -0.000352399 0.000169903 0.000310637 5 6 0.000159935 -0.000043435 -0.000089001 6 6 -0.000473237 0.000088818 0.000133062 7 1 -0.000080799 0.000016927 0.000059213 8 1 0.000016215 -0.000012725 -0.000005224 9 1 0.000017872 -0.000001669 -0.000011400 10 1 0.000452099 -0.000119761 -0.000137137 11 1 -0.000074453 0.000059277 0.000035557 12 1 0.000446576 -0.000156617 -0.000116549 13 1 -0.000090536 0.000010393 0.000044904 14 1 0.000352271 -0.000219898 -0.000255133 15 1 0.000357794 -0.000183042 -0.000275720 16 1 -0.000084190 0.000052743 0.000021247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473237 RMS 0.000207230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000470504 RMS 0.000106659 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Eigenvalues --- 0.00583 0.01400 0.01627 0.01802 0.01983 Eigenvalues --- 0.04006 0.04074 0.05260 0.05355 0.05789 Eigenvalues --- 0.06272 0.06421 0.06501 0.06595 0.06743 Eigenvalues --- 0.07848 0.08005 0.08182 0.08280 0.08681 Eigenvalues --- 0.09466 0.09825 0.10347 0.14946 0.14969 Eigenvalues --- 0.15907 0.19249 0.20928 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34453 Eigenvalues --- 0.34597 0.35441 0.38177 0.38580 0.40607 Eigenvalues --- 0.42219 0.460351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00301 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00301 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01086 0.00937 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00444 -0.00444 -0.00877 0.01086 -0.00937 A10 A11 A12 A13 A14 1 -0.01011 0.01357 0.00119 0.00877 -0.01357 A15 A16 A17 A18 A19 1 0.01011 0.00937 -0.01086 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00444 -0.00444 -0.00937 0.01086 0.00119 A25 A26 A27 A28 A29 1 0.00877 0.01011 -0.01357 -0.00877 0.01357 A30 D1 D2 D3 D4 1 -0.01011 -0.08364 -0.08274 -0.08944 -0.08854 D5 D6 D7 D8 D9 1 -0.09724 -0.08364 -0.08944 -0.09633 -0.08274 D10 D11 D12 D13 D14 1 -0.08854 0.20364 0.21093 0.20783 0.20783 D15 D16 D17 D18 D19 1 0.21512 0.21202 0.21093 0.21823 0.21512 D20 D21 D22 D23 D24 1 -0.09724 -0.09633 -0.08944 -0.08854 -0.08364 D25 D26 D27 D28 D29 1 -0.08274 -0.08944 -0.08364 -0.08854 -0.08274 D30 D31 D32 D33 D34 1 -0.09724 -0.09633 0.20364 0.21093 0.20783 D35 D36 D37 D38 D39 1 0.20783 0.21512 0.21202 0.21093 0.21823 D40 D41 D42 1 0.21512 -0.09724 -0.09633 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05324 0.00301 0.00000 0.00583 2 R2 0.00412 0.00000 0.00000 0.01400 3 R3 0.00302 0.00000 0.00002 0.01627 4 R4 -0.05324 -0.00301 -0.00002 0.01802 5 R5 0.00000 0.00000 0.00000 0.01983 6 R6 0.58288 0.00000 0.00000 0.04006 7 R7 -0.00412 0.00000 0.00000 0.04074 8 R8 -0.00302 0.00000 0.00000 0.05260 9 R9 -0.05324 0.00301 0.00000 0.05355 10 R10 -0.00302 0.00000 -0.00018 0.05789 11 R11 -0.00412 0.00000 0.00000 0.06272 12 R12 0.05324 -0.00301 0.00000 0.06421 13 R13 0.00000 0.00000 -0.00015 0.06501 14 R14 0.00302 0.00000 0.00000 0.06595 15 R15 0.00412 0.00000 0.00000 0.06743 16 R16 -0.58288 0.00000 0.00000 0.07848 17 A1 -0.04464 -0.01086 0.00004 0.08005 18 A2 -0.01460 0.00937 0.00000 0.08182 19 A3 -0.02099 -0.00119 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08681 21 A5 -0.00680 0.00444 0.00008 0.09466 22 A6 0.00680 -0.00444 0.00000 0.09825 23 A7 -0.10990 -0.00877 0.00003 0.10347 24 A8 0.04464 0.01086 0.00000 0.14946 25 A9 0.01460 -0.00937 0.00000 0.14969 26 A10 -0.04306 -0.01011 0.00000 0.15907 27 A11 -0.00050 0.01357 0.00000 0.19249 28 A12 0.02099 0.00119 0.00018 0.20928 29 A13 -0.10990 0.00877 0.00000 0.34436 30 A14 -0.00050 -0.01357 0.00000 0.34436 31 A15 -0.04306 0.01011 0.00000 0.34436 32 A16 0.01460 0.00937 0.00000 0.34440 33 A17 0.04464 -0.01086 0.00000 0.34440 34 A18 0.02099 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 -0.00013 0.34453 36 A20 0.00680 0.00444 0.00000 0.34597 37 A21 -0.00680 -0.00444 0.00007 0.35441 38 A22 -0.01460 -0.00937 0.00092 0.38177 39 A23 -0.04464 0.01086 0.00000 0.38580 40 A24 -0.02099 0.00119 0.00000 0.40607 41 A25 0.10990 0.00877 0.00000 0.42219 42 A26 0.04306 0.01011 -0.00018 0.46035 43 A27 0.00050 -0.01357 0.000001000.00000 44 A28 0.10990 -0.00877 0.000001000.00000 45 A29 0.00050 0.01357 0.000001000.00000 46 A30 0.04306 -0.01011 0.000001000.00000 47 D1 0.16516 -0.08364 0.000001000.00000 48 D2 0.16378 -0.08274 0.000001000.00000 49 D3 -0.00594 -0.08944 0.000001000.00000 50 D4 -0.00733 -0.08854 0.000001000.00000 51 D5 0.05550 -0.09724 0.000001000.00000 52 D6 0.16516 -0.08364 0.000001000.00000 53 D7 -0.00594 -0.08944 0.000001000.00000 54 D8 0.05412 -0.09633 0.000001000.00000 55 D9 0.16378 -0.08274 0.000001000.00000 56 D10 -0.00733 -0.08854 0.000001000.00000 57 D11 0.00000 0.20364 0.000001000.00000 58 D12 -0.00328 0.21093 0.000001000.00000 59 D13 0.01296 0.20783 0.000001000.00000 60 D14 -0.01296 0.20783 0.000001000.00000 61 D15 -0.01624 0.21512 0.000001000.00000 62 D16 0.00000 0.21202 0.000001000.00000 63 D17 0.00328 0.21093 0.000001000.00000 64 D18 0.00000 0.21823 0.000001000.00000 65 D19 0.01624 0.21512 0.000001000.00000 66 D20 -0.05550 -0.09724 0.000001000.00000 67 D21 -0.05412 -0.09633 0.000001000.00000 68 D22 0.00594 -0.08944 0.000001000.00000 69 D23 0.00733 -0.08854 0.000001000.00000 70 D24 -0.16516 -0.08364 0.000001000.00000 71 D25 -0.16378 -0.08274 0.000001000.00000 72 D26 0.00594 -0.08944 0.000001000.00000 73 D27 -0.16516 -0.08364 0.000001000.00000 74 D28 0.00733 -0.08854 0.000001000.00000 75 D29 -0.16378 -0.08274 0.000001000.00000 76 D30 0.05550 -0.09724 0.000001000.00000 77 D31 0.05412 -0.09633 0.000001000.00000 78 D32 0.00000 0.20364 0.000001000.00000 79 D33 -0.00328 0.21093 0.000001000.00000 80 D34 0.01296 0.20783 0.000001000.00000 81 D35 -0.01296 0.20783 0.000001000.00000 82 D36 -0.01624 0.21512 0.000001000.00000 83 D37 0.00000 0.21202 0.000001000.00000 84 D38 0.00328 0.21093 0.000001000.00000 85 D39 0.00000 0.21823 0.000001000.00000 86 D40 0.01624 0.21512 0.000001000.00000 87 D41 -0.05550 -0.09724 0.000001000.00000 88 D42 -0.05412 -0.09633 0.000001000.00000 RFO step: Lambda0=5.833177456D-03 Lambda=-3.52579609D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042150 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61064 -0.00003 0.00000 -0.00007 -0.00003 2.61061 R2 2.02943 0.00003 0.00000 0.00002 0.00002 2.02944 R3 2.02887 0.00047 0.00000 0.00118 0.00082 2.02969 R4 2.61064 -0.00003 0.00000 -0.00007 -0.00003 2.61061 R5 2.03404 -0.00002 0.00000 -0.00001 -0.00001 2.03404 R6 4.04359 -0.00001 0.00000 0.00035 0.00030 4.04389 R7 2.02943 0.00003 0.00000 0.00002 0.00002 2.02944 R8 2.02887 0.00047 0.00000 0.00118 0.00082 2.02969 R9 2.61064 -0.00003 0.00000 -0.00007 -0.00003 2.61061 R10 2.02887 0.00047 0.00000 0.00118 0.00082 2.02969 R11 2.02943 0.00003 0.00000 0.00002 0.00002 2.02944 R12 2.61064 -0.00003 0.00000 -0.00007 -0.00003 2.61061 R13 2.03404 -0.00002 0.00000 -0.00001 -0.00001 2.03404 R14 2.02887 0.00047 0.00000 0.00118 0.00082 2.02969 R15 2.02943 0.00003 0.00000 0.00002 0.00002 2.02944 R16 4.04359 -0.00001 0.00000 0.00035 0.00030 4.04389 A1 2.08823 -0.00001 0.00000 -0.00010 -0.00009 2.08814 A2 2.07502 -0.00005 0.00000 -0.00066 -0.00044 2.07458 A3 2.00054 0.00007 0.00000 0.00108 0.00076 2.00130 A4 2.12319 0.00010 0.00000 0.00056 0.00042 2.12361 A5 2.05019 -0.00005 0.00000 -0.00027 -0.00019 2.05000 A6 2.05019 -0.00005 0.00000 -0.00026 -0.00019 2.05000 A7 1.80449 -0.00001 0.00000 -0.00005 -0.00005 1.80444 A8 2.08823 -0.00001 0.00000 -0.00013 -0.00009 2.08814 A9 2.07502 -0.00005 0.00000 -0.00064 -0.00044 2.07458 A10 1.76434 0.00000 0.00000 -0.00018 -0.00013 1.76420 A11 1.59540 -0.00002 0.00000 -0.00033 -0.00021 1.59519 A12 2.00054 0.00007 0.00000 0.00108 0.00076 2.00130 A13 1.80449 -0.00001 0.00000 -0.00007 -0.00005 1.80444 A14 1.59540 -0.00002 0.00000 -0.00030 -0.00021 1.59519 A15 1.76434 0.00000 0.00000 -0.00020 -0.00013 1.76420 A16 2.07502 -0.00005 0.00000 -0.00066 -0.00044 2.07458 A17 2.08823 -0.00001 0.00000 -0.00010 -0.00009 2.08814 A18 2.00054 0.00007 0.00000 0.00108 0.00076 2.00130 A19 2.12319 0.00010 0.00000 0.00056 0.00042 2.12361 A20 2.05019 -0.00005 0.00000 -0.00027 -0.00019 2.05000 A21 2.05019 -0.00005 0.00000 -0.00026 -0.00019 2.05000 A22 2.07502 -0.00005 0.00000 -0.00064 -0.00044 2.07458 A23 2.08823 -0.00001 0.00000 -0.00013 -0.00009 2.08814 A24 2.00054 0.00007 0.00000 0.00108 0.00076 2.00130 A25 1.80449 -0.00001 0.00000 -0.00007 -0.00005 1.80444 A26 1.76434 0.00000 0.00000 -0.00020 -0.00013 1.76420 A27 1.59540 -0.00002 0.00000 -0.00030 -0.00021 1.59519 A28 1.80449 -0.00001 0.00000 -0.00005 -0.00005 1.80444 A29 1.59540 -0.00002 0.00000 -0.00033 -0.00021 1.59519 A30 1.76434 0.00000 0.00000 -0.00018 -0.00013 1.76420 D1 3.07258 -0.00004 0.00000 -0.00043 -0.00037 3.07221 D2 0.30438 -0.00002 0.00000 -0.00046 -0.00044 0.30393 D3 -0.60140 0.00001 0.00000 0.00054 0.00031 -0.60109 D4 2.91358 0.00003 0.00000 0.00051 0.00024 2.91382 D5 -1.13033 0.00003 0.00000 0.00029 0.00012 -1.13021 D6 -3.07258 0.00004 0.00000 0.00061 0.00037 -3.07221 D7 0.60140 -0.00001 0.00000 -0.00035 -0.00031 0.60109 D8 1.63788 0.00001 0.00000 0.00031 0.00019 1.63807 D9 -0.30438 0.00002 0.00000 0.00063 0.00044 -0.30393 D10 -2.91358 -0.00003 0.00000 -0.00033 -0.00024 -2.91382 D11 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 D12 2.09744 -0.00006 0.00000 -0.00100 -0.00053 2.09691 D13 -2.17099 0.00001 0.00000 0.00001 0.00018 -2.17081 D14 2.17099 -0.00001 0.00000 -0.00045 -0.00018 2.17081 D15 -2.01476 -0.00007 0.00000 -0.00124 -0.00071 -2.01547 D16 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 D17 -2.09744 0.00006 0.00000 0.00056 0.00053 -2.09691 D18 0.00000 0.00000 0.00000 -0.00023 0.00000 0.00000 D19 2.01476 0.00007 0.00000 0.00079 0.00071 2.01547 D20 1.13033 -0.00003 0.00000 -0.00008 -0.00012 1.13021 D21 -1.63788 -0.00001 0.00000 -0.00011 -0.00019 -1.63807 D22 -0.60140 0.00001 0.00000 0.00054 0.00031 -0.60109 D23 2.91358 0.00003 0.00000 0.00051 0.00024 2.91382 D24 3.07258 -0.00004 0.00000 -0.00043 -0.00037 3.07221 D25 0.30438 -0.00002 0.00000 -0.00046 -0.00044 0.30393 D26 0.60140 -0.00001 0.00000 -0.00035 -0.00031 0.60109 D27 -3.07258 0.00004 0.00000 0.00061 0.00037 -3.07221 D28 -2.91358 -0.00003 0.00000 -0.00033 -0.00024 -2.91382 D29 -0.30438 0.00002 0.00000 0.00063 0.00044 -0.30393 D30 1.13033 -0.00003 0.00000 -0.00008 -0.00012 1.13021 D31 -1.63788 -0.00001 0.00000 -0.00011 -0.00019 -1.63807 D32 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 D33 -2.09744 0.00006 0.00000 0.00056 0.00053 -2.09691 D34 2.17099 -0.00001 0.00000 -0.00045 -0.00018 2.17081 D35 -2.17099 0.00001 0.00000 0.00001 0.00018 -2.17081 D36 2.01476 0.00007 0.00000 0.00079 0.00071 2.01547 D37 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 D38 2.09744 -0.00006 0.00000 -0.00100 -0.00053 2.09691 D39 0.00000 0.00000 0.00000 -0.00023 0.00000 0.00000 D40 -2.01476 -0.00007 0.00000 -0.00124 -0.00071 -2.01547 D41 -1.13033 0.00003 0.00000 0.00029 0.00012 -1.13021 D42 1.63788 0.00001 0.00000 0.00031 0.00019 1.63807 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.000886 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-1.596184D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082656 -0.570130 0.218823 2 6 0 0.096003 0.342993 1.239979 3 6 0 1.187229 0.281993 2.084952 4 6 0 0.909636 -1.570439 3.119721 5 6 0 -0.264569 -2.063175 2.584065 6 6 0 -0.360249 -2.422562 1.253591 7 1 0 -0.974512 -0.531532 -0.378204 8 1 0 -0.773124 0.873243 1.589287 9 1 0 -1.179711 -1.839987 3.104897 10 1 0 0.497119 -2.851725 0.769489 11 1 0 -1.305658 -2.741328 0.856188 12 1 0 0.781509 -0.953937 -0.290615 13 1 0 1.261249 0.968718 2.907308 14 1 0 2.130075 -0.049016 1.691139 15 1 0 1.845685 -1.946804 2.751244 16 1 0 0.930103 -1.241078 4.141700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381475 0.000000 3 C 2.412708 1.381475 0.000000 4 C 3.224976 2.802971 2.139932 0.000000 5 C 2.802971 2.779609 2.802971 1.381475 0.000000 6 C 2.139932 2.802971 3.224976 2.412708 1.381475 7 H 1.073936 2.128218 3.376698 4.106680 3.409543 8 H 2.106714 1.076365 2.106714 3.338486 3.141777 9 H 3.338486 3.141777 3.338486 2.106714 1.076365 10 H 2.417653 3.253994 3.467980 2.708404 2.120062 11 H 2.572172 3.409543 4.106680 3.376698 2.128218 12 H 1.074065 2.120062 2.708404 3.467980 3.253994 13 H 3.376698 2.128218 1.073936 2.572172 3.409543 14 H 2.708404 2.120062 1.074065 2.417653 3.253994 15 H 3.467980 3.253994 2.417653 1.074065 2.120062 16 H 4.106680 3.409543 2.572172 1.073936 2.128218 6 7 8 9 10 6 C 0.000000 7 H 2.572172 0.000000 8 H 3.338486 2.425895 0.000000 9 H 2.106714 3.726412 3.134326 0.000000 10 H 1.074065 2.977615 4.020071 3.047868 0.000000 11 H 1.073936 2.552759 3.726412 2.425895 1.808233 12 H 2.417653 1.808233 3.047868 4.020071 2.192328 13 H 4.106680 4.247819 2.425895 3.726412 4.444091 14 H 3.467980 3.762109 3.047868 4.020071 3.372116 15 H 2.708404 4.444091 4.020071 3.047868 2.562199 16 H 3.376698 4.955859 3.726412 2.425895 3.762109 11 12 13 14 15 11 H 0.000000 12 H 2.977615 0.000000 13 H 4.955859 3.762109 0.000000 14 H 4.444091 2.562199 1.808233 0.000000 15 H 3.762109 3.372116 2.977615 2.192328 0.000000 16 H 4.247819 4.444091 2.552759 2.977615 1.808233 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 1.206354 1.069966 0.178384 2 6 0 0.000000 1.389804 -0.413973 3 6 0 -1.206354 1.069966 0.178384 4 6 0 -1.206354 -1.069966 0.178384 5 6 0 0.000000 -1.389804 -0.413973 6 6 0 1.206354 -1.069966 0.178384 7 1 0 2.123909 1.276380 -0.340098 8 1 0 0.000000 1.567163 -1.475625 9 1 0 0.000000 -1.567163 -1.475625 10 1 0 1.281099 -1.096164 1.249525 11 1 0 2.123909 -1.276380 -0.340098 12 1 0 1.281099 1.096164 1.249525 13 1 0 -2.123909 1.276380 -0.340098 14 1 0 -1.281099 1.096164 1.249525 15 1 0 -1.281099 -1.096164 1.249525 16 1 0 -2.123909 -1.276380 -0.340098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350088 3.7587191 2.3801996 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8331087642 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= 4900145. SCF Done: E(RHF) = -231.602802322 A.U. after 7 cycles Convg = 0.6272D-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 -0.000136669 0.000062141 0.000036929 2 6 0.000064571 -0.000031455 -0.000029577 3 6 -0.000114118 0.000077274 0.000070069 4 6 -0.000118841 0.000045753 0.000087677 5 6 0.000065751 -0.000023576 -0.000033978 6 6 -0.000141393 0.000030620 0.000054536 7 1 -0.000024190 0.000003154 0.000021948 8 1 0.000002184 -0.000006468 0.000001467 9 1 0.000003747 0.000003963 -0.000004360 10 1 0.000135435 -0.000034384 -0.000038862 11 1 -0.000021331 0.000022234 0.000011290 12 1 0.000133724 -0.000045804 -0.000032483 13 1 -0.000029830 -0.000000630 0.000013660 14 1 0.000103110 -0.000066346 -0.000077470 15 1 0.000104821 -0.000054926 -0.000083849 16 1 -0.000026971 0.000018449 0.000003002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141393 RMS 0.000063938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139365 RMS 0.000032297 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Eigenvalues --- 0.00583 0.01400 0.01646 0.01804 0.01983 Eigenvalues --- 0.04007 0.04073 0.05261 0.05357 0.05510 Eigenvalues --- 0.06273 0.06421 0.06580 0.06596 0.06743 Eigenvalues --- 0.07849 0.07959 0.08182 0.08280 0.08682 Eigenvalues --- 0.09459 0.09824 0.10321 0.14947 0.14971 Eigenvalues --- 0.15906 0.19252 0.20926 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34468 Eigenvalues --- 0.34597 0.35466 0.38581 0.38621 0.40609 Eigenvalues --- 0.42219 0.462801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00300 0.00000 0.00000 -0.00300 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00300 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00300 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01086 0.00938 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00444 -0.00444 -0.00877 0.01086 -0.00938 A10 A11 A12 A13 A14 1 -0.01012 0.01357 0.00119 0.00877 -0.01357 A15 A16 A17 A18 A19 1 0.01012 0.00938 -0.01086 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00444 -0.00444 -0.00938 0.01086 0.00119 A25 A26 A27 A28 A29 1 0.00877 0.01012 -0.01357 -0.00877 0.01357 A30 D1 D2 D3 D4 1 -0.01012 -0.08364 -0.08274 -0.08944 -0.08854 D5 D6 D7 D8 D9 1 -0.09723 -0.08364 -0.08944 -0.09633 -0.08274 D10 D11 D12 D13 D14 1 -0.08854 0.20363 0.21093 0.20783 0.20783 D15 D16 D17 D18 D19 1 0.21513 0.21203 0.21093 0.21823 0.21513 D20 D21 D22 D23 D24 1 -0.09723 -0.09633 -0.08944 -0.08854 -0.08364 D25 D26 D27 D28 D29 1 -0.08274 -0.08944 -0.08364 -0.08854 -0.08274 D30 D31 D32 D33 D34 1 -0.09723 -0.09633 0.20363 0.21093 0.20783 D35 D36 D37 D38 D39 1 0.20783 0.21513 0.21203 0.21093 0.21823 D40 D41 D42 1 0.21513 -0.09723 -0.09633 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05323 0.00300 0.00000 0.00583 2 R2 0.00412 0.00000 0.00000 0.01400 3 R3 0.00302 0.00000 0.00001 0.01646 4 R4 -0.05323 -0.00300 0.00000 0.01804 5 R5 0.00000 0.00000 0.00000 0.01983 6 R6 0.58290 0.00000 0.00000 0.04007 7 R7 -0.00412 0.00000 0.00000 0.04073 8 R8 -0.00302 0.00000 0.00000 0.05261 9 R9 -0.05323 0.00300 0.00000 0.05357 10 R10 -0.00302 0.00000 -0.00006 0.05510 11 R11 -0.00412 0.00000 0.00000 0.06273 12 R12 0.05323 -0.00300 0.00000 0.06421 13 R13 0.00000 0.00000 -0.00004 0.06580 14 R14 0.00302 0.00000 0.00000 0.06596 15 R15 0.00412 0.00000 0.00000 0.06743 16 R16 -0.58290 0.00000 0.00000 0.07849 17 A1 -0.04461 -0.01086 0.00001 0.07959 18 A2 -0.01457 0.00938 0.00000 0.08182 19 A3 -0.02099 -0.00119 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08682 21 A5 -0.00680 0.00444 0.00002 0.09459 22 A6 0.00680 -0.00444 0.00000 0.09824 23 A7 -0.10991 -0.00877 0.00001 0.10321 24 A8 0.04461 0.01086 0.00000 0.14947 25 A9 0.01457 -0.00938 0.00000 0.14971 26 A10 -0.04309 -0.01012 0.00000 0.15906 27 A11 -0.00052 0.01357 0.00000 0.19252 28 A12 0.02099 0.00119 0.00006 0.20926 29 A13 -0.10991 0.00877 0.00000 0.34436 30 A14 -0.00052 -0.01357 0.00000 0.34436 31 A15 -0.04309 0.01012 0.00000 0.34436 32 A16 0.01457 0.00938 0.00000 0.34440 33 A17 0.04461 -0.01086 0.00000 0.34440 34 A18 0.02099 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 -0.00003 0.34468 36 A20 0.00680 0.00444 0.00000 0.34597 37 A21 -0.00680 -0.00444 0.00002 0.35466 38 A22 -0.01457 -0.00938 0.00000 0.38581 39 A23 -0.04461 0.01086 0.00027 0.38621 40 A24 -0.02099 0.00119 0.00000 0.40609 41 A25 0.10991 0.00877 0.00000 0.42219 42 A26 0.04309 0.01012 -0.00008 0.46280 43 A27 0.00052 -0.01357 0.000001000.00000 44 A28 0.10991 -0.00877 0.000001000.00000 45 A29 0.00052 0.01357 0.000001000.00000 46 A30 0.04309 -0.01012 0.000001000.00000 47 D1 0.16516 -0.08364 0.000001000.00000 48 D2 0.16377 -0.08274 0.000001000.00000 49 D3 -0.00594 -0.08944 0.000001000.00000 50 D4 -0.00732 -0.08854 0.000001000.00000 51 D5 0.05547 -0.09723 0.000001000.00000 52 D6 0.16516 -0.08364 0.000001000.00000 53 D7 -0.00594 -0.08944 0.000001000.00000 54 D8 0.05409 -0.09633 0.000001000.00000 55 D9 0.16377 -0.08274 0.000001000.00000 56 D10 -0.00732 -0.08854 0.000001000.00000 57 D11 0.00000 0.20363 0.000001000.00000 58 D12 -0.00327 0.21093 0.000001000.00000 59 D13 0.01296 0.20783 0.000001000.00000 60 D14 -0.01296 0.20783 0.000001000.00000 61 D15 -0.01623 0.21513 0.000001000.00000 62 D16 0.00000 0.21203 0.000001000.00000 63 D17 0.00327 0.21093 0.000001000.00000 64 D18 0.00000 0.21823 0.000001000.00000 65 D19 0.01623 0.21513 0.000001000.00000 66 D20 -0.05547 -0.09723 0.000001000.00000 67 D21 -0.05409 -0.09633 0.000001000.00000 68 D22 0.00594 -0.08944 0.000001000.00000 69 D23 0.00732 -0.08854 0.000001000.00000 70 D24 -0.16516 -0.08364 0.000001000.00000 71 D25 -0.16377 -0.08274 0.000001000.00000 72 D26 0.00594 -0.08944 0.000001000.00000 73 D27 -0.16516 -0.08364 0.000001000.00000 74 D28 0.00732 -0.08854 0.000001000.00000 75 D29 -0.16377 -0.08274 0.000001000.00000 76 D30 0.05547 -0.09723 0.000001000.00000 77 D31 0.05409 -0.09633 0.000001000.00000 78 D32 0.00000 0.20363 0.000001000.00000 79 D33 -0.00327 0.21093 0.000001000.00000 80 D34 0.01296 0.20783 0.000001000.00000 81 D35 -0.01296 0.20783 0.000001000.00000 82 D36 -0.01623 0.21513 0.000001000.00000 83 D37 0.00000 0.21203 0.000001000.00000 84 D38 0.00327 0.21093 0.000001000.00000 85 D39 0.00000 0.21823 0.000001000.00000 86 D40 0.01623 0.21513 0.000001000.00000 87 D41 -0.05547 -0.09723 0.000001000.00000 88 D42 -0.05409 -0.09633 0.000001000.00000 RFO step: Lambda0=5.833101086D-03 Lambda=-3.35218172D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023994 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61061 -0.00003 0.00000 -0.00007 -0.00001 2.61060 R2 2.02944 0.00001 0.00000 0.00000 0.00000 2.02944 R3 2.02969 0.00014 0.00000 0.00034 -0.00020 2.02949 R4 2.61061 -0.00003 0.00000 -0.00006 -0.00001 2.61060 R5 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R6 4.04389 0.00000 0.00000 0.00010 0.00003 4.04391 R7 2.02944 0.00001 0.00000 0.00000 0.00000 2.02944 R8 2.02969 0.00014 0.00000 0.00034 -0.00020 2.02949 R9 2.61061 -0.00003 0.00000 -0.00007 -0.00001 2.61060 R10 2.02969 0.00014 0.00000 0.00034 -0.00020 2.02949 R11 2.02944 0.00001 0.00000 0.00000 0.00000 2.02944 R12 2.61061 -0.00003 0.00000 -0.00006 -0.00001 2.61060 R13 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R14 2.02969 0.00014 0.00000 0.00034 -0.00020 2.02949 R15 2.02944 0.00001 0.00000 0.00000 0.00000 2.02944 R16 4.04389 0.00000 0.00000 0.00010 0.00003 4.04391 A1 2.08814 0.00000 0.00000 -0.00002 -0.00001 2.08813 A2 2.07458 -0.00001 0.00000 -0.00023 0.00010 2.07468 A3 2.00130 0.00002 0.00000 0.00037 -0.00011 2.00119 A4 2.12361 0.00003 0.00000 0.00017 -0.00003 2.12358 A5 2.05000 -0.00001 0.00000 -0.00010 0.00002 2.05002 A6 2.05000 -0.00001 0.00000 -0.00008 0.00002 2.05002 A7 1.80444 0.00000 0.00000 -0.00001 -0.00001 1.80442 A8 2.08814 0.00000 0.00000 -0.00005 -0.00001 2.08813 A9 2.07458 -0.00001 0.00000 -0.00020 0.00010 2.07468 A10 1.76420 0.00000 0.00000 -0.00009 -0.00002 1.76418 A11 1.59519 0.00000 0.00000 -0.00011 0.00007 1.59526 A12 2.00130 0.00002 0.00000 0.00036 -0.00011 2.00119 A13 1.80444 0.00000 0.00000 -0.00003 -0.00001 1.80442 A14 1.59519 0.00000 0.00000 -0.00006 0.00007 1.59526 A15 1.76420 0.00000 0.00000 -0.00012 -0.00002 1.76418 A16 2.07458 -0.00001 0.00000 -0.00023 0.00010 2.07468 A17 2.08814 0.00000 0.00000 -0.00002 -0.00001 2.08813 A18 2.00130 0.00002 0.00000 0.00037 -0.00011 2.00119 A19 2.12361 0.00003 0.00000 0.00017 -0.00003 2.12358 A20 2.05000 -0.00001 0.00000 -0.00010 0.00002 2.05002 A21 2.05000 -0.00001 0.00000 -0.00008 0.00002 2.05002 A22 2.07458 -0.00001 0.00000 -0.00020 0.00010 2.07468 A23 2.08814 0.00000 0.00000 -0.00005 -0.00001 2.08813 A24 2.00130 0.00002 0.00000 0.00036 -0.00011 2.00119 A25 1.80444 0.00000 0.00000 -0.00003 -0.00001 1.80442 A26 1.76420 0.00000 0.00000 -0.00012 -0.00002 1.76418 A27 1.59519 0.00000 0.00000 -0.00006 0.00007 1.59526 A28 1.80444 0.00000 0.00000 -0.00001 -0.00001 1.80442 A29 1.59519 0.00000 0.00000 -0.00011 0.00007 1.59526 A30 1.76420 0.00000 0.00000 -0.00009 -0.00002 1.76418 D1 3.07221 -0.00001 0.00000 -0.00008 0.00001 3.07222 D2 0.30393 -0.00001 0.00000 -0.00001 0.00001 0.30395 D3 -0.60109 0.00000 0.00000 0.00027 -0.00006 -0.60115 D4 2.91382 0.00001 0.00000 0.00034 -0.00006 2.91376 D5 -1.13021 0.00001 0.00000 0.00020 -0.00005 -1.13026 D6 -3.07221 0.00001 0.00000 0.00034 -0.00001 -3.07222 D7 0.60109 0.00000 0.00000 0.00000 0.00006 0.60115 D8 1.63807 0.00000 0.00000 0.00013 -0.00005 1.63802 D9 -0.30393 0.00001 0.00000 0.00027 -0.00001 -0.30395 D10 -2.91382 -0.00001 0.00000 -0.00007 0.00006 -2.91376 D11 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 D12 2.09691 -0.00002 0.00000 -0.00057 0.00012 2.09703 D13 -2.17081 0.00000 0.00000 -0.00023 0.00002 -2.17079 D14 2.17081 0.00000 0.00000 -0.00041 -0.00002 2.17079 D15 -2.01547 -0.00002 0.00000 -0.00067 0.00010 -2.01537 D16 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 D17 -2.09691 0.00002 0.00000 -0.00007 -0.00012 -2.09703 D18 0.00000 0.00000 0.00000 -0.00034 0.00000 0.00000 D19 2.01547 0.00002 0.00000 0.00001 -0.00010 2.01537 D20 1.13021 -0.00001 0.00000 0.00010 0.00005 1.13026 D21 -1.63807 0.00000 0.00000 0.00017 0.00005 -1.63802 D22 -0.60109 0.00000 0.00000 0.00027 -0.00006 -0.60115 D23 2.91382 0.00001 0.00000 0.00034 -0.00006 2.91376 D24 3.07221 -0.00001 0.00000 -0.00008 0.00001 3.07222 D25 0.30393 -0.00001 0.00000 -0.00001 0.00001 0.30395 D26 0.60109 0.00000 0.00000 0.00000 0.00006 0.60115 D27 -3.07221 0.00001 0.00000 0.00034 -0.00001 -3.07222 D28 -2.91382 -0.00001 0.00000 -0.00007 0.00006 -2.91376 D29 -0.30393 0.00001 0.00000 0.00027 -0.00001 -0.30395 D30 1.13021 -0.00001 0.00000 0.00010 0.00005 1.13026 D31 -1.63807 0.00000 0.00000 0.00017 0.00005 -1.63802 D32 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 D33 -2.09691 0.00002 0.00000 -0.00007 -0.00012 -2.09703 D34 2.17081 0.00000 0.00000 -0.00041 -0.00002 2.17079 D35 -2.17081 0.00000 0.00000 -0.00023 0.00002 -2.17079 D36 2.01547 0.00002 0.00000 0.00001 -0.00010 2.01537 D37 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 D38 2.09691 -0.00002 0.00000 -0.00057 0.00012 2.09703 D39 0.00000 0.00000 0.00000 -0.00034 0.00000 0.00000 D40 -2.01547 -0.00002 0.00000 -0.00067 0.00010 -2.01537 D41 -1.13021 0.00001 0.00000 0.00020 -0.00005 -1.13026 D42 1.63807 0.00000 0.00000 0.00013 -0.00005 1.63802 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy= 1.925451D-07 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) 1.0741 1.0885 1.098 -DE/DX = 0.0001 ! ! 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) 2.1399 1.5481 3.3601 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0741 1.098 1.0885 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.3815 1.5041 1.3335 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0741 1.098 1.0885 -DE/DX = 0.0001 ! ! 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) 1.0741 1.0885 1.098 -DE/DX = 0.0001 ! ! R15 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1399 3.3601 1.5481 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6413 121.8619 112.8988 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8646 121.6597 113.0648 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.666 116.4778 106.6394 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6738 125.3114 125.3114 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4564 118.9706 115.7134 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4564 115.7134 118.9706 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3865 100.0 61.0823 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6413 112.8988 121.8619 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8646 113.0648 121.6597 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0814 111.4168 98.0191 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3977 112.9272 111.9342 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.666 106.6394 116.4778 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3865 100.0 61.0823 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3977 112.9272 111.9342 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0814 111.4168 98.0191 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8646 113.0648 121.6597 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6413 112.8988 121.8619 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.666 106.6394 116.4778 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6738 125.3114 125.3114 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4564 115.7134 118.9706 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4564 118.9706 115.7134 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8646 121.6597 113.0648 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6413 121.8619 112.8988 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.666 116.4778 106.6394 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3865 61.0823 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0814 98.0191 111.4168 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3977 111.9342 112.9272 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3865 61.0823 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3977 111.9342 112.9272 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0814 98.0191 111.4168 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0248 179.5652 -123.0339 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4142 0.3847 57.7618 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4397 -0.7256 -1.8552 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9496 -179.9061 178.9405 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7563 -118.4775 -98.5226 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0248 123.0339 -179.5652 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4397 1.8552 0.7256 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8544 60.7267 80.658 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4142 -57.7618 -0.3847 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9496 -178.9405 179.9061 -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) 120.1441 120.4324 115.0857 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3781 -119.5759 -122.0862 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3781 119.5759 122.0862 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4778 -119.9918 -122.8281 -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) -120.1441 -120.4324 -115.0857 -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) 115.4778 119.9918 122.8281 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7563 118.4775 98.5226 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8544 -60.7267 -80.658 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4397 -1.8552 -0.7256 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9496 178.9405 -179.9061 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0248 -123.0339 179.5652 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4142 57.7618 0.3847 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4397 0.7256 1.8552 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0248 -179.5652 123.0339 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9496 179.9061 -178.9405 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4142 -0.3847 -57.7618 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7563 98.5226 118.4775 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8544 -80.658 -60.7267 -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) -120.1441 -115.0857 -120.4324 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3781 122.0862 119.5759 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3781 -122.0862 -119.5759 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4778 122.8281 119.9918 -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) 120.1441 115.0857 120.4324 -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) -115.4778 -122.8281 -119.9918 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7563 -98.5226 -118.4775 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8544 80.658 60.7267 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082656 -0.570130 0.218823 2 6 0 0.096003 0.342993 1.239979 3 6 0 1.187229 0.281993 2.084952 4 6 0 0.909636 -1.570439 3.119721 5 6 0 -0.264569 -2.063175 2.584065 6 6 0 -0.360249 -2.422562 1.253591 7 1 0 -0.974512 -0.531532 -0.378204 8 1 0 -0.773124 0.873243 1.589287 9 1 0 -1.179711 -1.839987 3.104897 10 1 0 0.497119 -2.851725 0.769489 11 1 0 -1.305658 -2.741328 0.856188 12 1 0 0.781509 -0.953937 -0.290615 13 1 0 1.261249 0.968718 2.907308 14 1 0 2.130075 -0.049016 1.691139 15 1 0 1.845685 -1.946804 2.751244 16 1 0 0.930103 -1.241078 4.141700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381475 0.000000 3 C 2.412708 1.381475 0.000000 4 C 3.224976 2.802971 2.139932 0.000000 5 C 2.802971 2.779609 2.802971 1.381475 0.000000 6 C 2.139932 2.802971 3.224976 2.412708 1.381475 7 H 1.073936 2.128218 3.376698 4.106680 3.409543 8 H 2.106714 1.076365 2.106714 3.338486 3.141777 9 H 3.338486 3.141777 3.338486 2.106714 1.076365 10 H 2.417653 3.253994 3.467980 2.708404 2.120062 11 H 2.572172 3.409543 4.106680 3.376698 2.128218 12 H 1.074065 2.120062 2.708404 3.467980 3.253994 13 H 3.376698 2.128218 1.073936 2.572172 3.409543 14 H 2.708404 2.120062 1.074065 2.417653 3.253994 15 H 3.467980 3.253994 2.417653 1.074065 2.120062 16 H 4.106680 3.409543 2.572172 1.073936 2.128218 6 7 8 9 10 6 C 0.000000 7 H 2.572172 0.000000 8 H 3.338486 2.425895 0.000000 9 H 2.106714 3.726412 3.134326 0.000000 10 H 1.074065 2.977615 4.020071 3.047868 0.000000 11 H 1.073936 2.552759 3.726412 2.425895 1.808233 12 H 2.417653 1.808233 3.047868 4.020071 2.192328 13 H 4.106680 4.247819 2.425895 3.726412 4.444091 14 H 3.467980 3.762109 3.047868 4.020071 3.372116 15 H 2.708404 4.444091 4.020071 3.047868 2.562199 16 H 3.376698 4.955859 3.726412 2.425895 3.762109 11 12 13 14 15 11 H 0.000000 12 H 2.977615 0.000000 13 H 4.955859 3.762109 0.000000 14 H 4.444091 2.562199 1.808233 0.000000 15 H 3.762109 3.372116 2.977615 2.192328 0.000000 16 H 4.247819 4.444091 2.552759 2.977615 1.808233 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 1.206354 1.069966 0.178384 2 6 0 0.000000 1.389804 -0.413973 3 6 0 -1.206354 1.069966 0.178384 4 6 0 -1.206354 -1.069966 0.178384 5 6 0 0.000000 -1.389804 -0.413973 6 6 0 1.206354 -1.069966 0.178384 7 1 0 2.123909 1.276380 -0.340098 8 1 0 0.000000 1.567163 -1.475625 9 1 0 0.000000 -1.567163 -1.475625 10 1 0 1.281099 -1.096164 1.249525 11 1 0 2.123909 -1.276380 -0.340098 12 1 0 1.281099 1.096164 1.249525 13 1 0 -2.123909 1.276380 -0.340098 14 1 0 -1.281099 1.096164 1.249525 15 1 0 -1.281099 -1.096164 1.249525 16 1 0 -2.123909 -1.276380 -0.340098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350088 3.7587191 2.3801996 ********************************************************************** 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 -- -11.16951 -11.16895 -11.16862 -11.16833 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09238 -1.03909 -0.94469 -0.87855 Alpha occ. eigenvalues -- -0.77589 -0.72512 -0.66470 -0.62738 -0.61207 Alpha occ. eigenvalues -- -0.56353 -0.54061 -0.52291 -0.50440 -0.48521 Alpha occ. eigenvalues -- -0.47665 -0.31350 -0.29212 Alpha virt. eigenvalues -- 0.14561 0.17070 0.26441 0.28745 0.30581 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35701 0.37639 0.38692 Alpha virt. eigenvalues -- 0.38926 0.42537 0.43028 0.48103 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63303 0.84099 0.87173 0.96814 Alpha virt. eigenvalues -- 0.96902 0.98636 1.00484 1.01019 1.07036 Alpha virt. eigenvalues -- 1.08304 1.09476 1.12994 1.16175 1.18653 Alpha virt. eigenvalues -- 1.25689 1.25786 1.31743 1.32589 1.32654 Alpha virt. eigenvalues -- 1.36838 1.37304 1.37350 1.40834 1.41344 Alpha virt. eigenvalues -- 1.43876 1.46673 1.47407 1.61239 1.78574 Alpha virt. eigenvalues -- 1.84834 1.86661 1.97386 2.11065 2.63445 Alpha virt. eigenvalues -- 2.69565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342087 0.439274 -0.105841 -0.020006 -0.032998 0.081186 2 C 0.439274 5.281890 0.439274 -0.032998 -0.086035 -0.032998 3 C -0.105841 0.439274 5.342087 0.081186 -0.032998 -0.020006 4 C -0.020006 -0.032998 0.081186 5.342087 0.439274 -0.105841 5 C -0.032998 -0.086035 -0.032998 0.439274 5.281890 0.439274 6 C 0.081186 -0.032998 -0.020006 -0.105841 0.439274 5.342087 7 H 0.392448 -0.044215 0.003247 0.000120 0.000417 -0.009487 8 H -0.043457 0.407759 -0.043457 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043457 0.407759 -0.043457 10 H -0.016282 -0.000076 0.000332 0.000906 -0.054280 0.395189 11 H -0.009487 0.000417 0.000120 0.003247 -0.044215 0.392448 12 H 0.395189 -0.054280 0.000906 0.000332 -0.000076 -0.016282 13 H 0.003247 -0.044215 0.392448 -0.009487 0.000417 0.000120 14 H 0.000906 -0.054280 0.395189 -0.016282 -0.000076 0.000332 15 H 0.000332 -0.000076 -0.016282 0.395189 -0.054280 0.000906 16 H 0.000120 0.000417 -0.009487 0.392448 -0.044215 0.003247 7 8 9 10 11 12 1 C 0.392448 -0.043457 0.000474 -0.016282 -0.009487 0.395189 2 C -0.044215 0.407759 -0.000293 -0.000076 0.000417 -0.054280 3 C 0.003247 -0.043457 0.000474 0.000332 0.000120 0.000906 4 C 0.000120 0.000474 -0.043457 0.000906 0.003247 0.000332 5 C 0.000417 -0.000293 0.407759 -0.054280 -0.044215 -0.000076 6 C -0.009487 0.000474 -0.043457 0.395189 0.392448 -0.016282 7 H 0.468385 -0.002370 -0.000007 0.000227 -0.000081 -0.023515 8 H -0.002370 0.469704 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469704 0.002373 -0.002370 -0.000006 10 H 0.000227 -0.000006 0.002373 0.477402 -0.023515 -0.001574 11 H -0.000081 -0.000007 -0.002370 -0.023515 0.468385 0.000227 12 H -0.023515 0.002373 -0.000006 -0.001574 0.000227 0.477402 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002373 0.001743 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000906 0.000332 0.000120 2 C -0.044215 -0.054280 -0.000076 0.000417 3 C 0.392448 0.395189 -0.016282 -0.009487 4 C -0.009487 -0.016282 0.395189 0.392448 5 C 0.000417 -0.000076 -0.054280 -0.044215 6 C 0.000120 0.000332 0.000906 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002370 10 H -0.000004 -0.000069 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001743 -0.000069 -0.000004 13 H 0.468385 -0.023515 0.000227 -0.000081 14 H -0.023515 0.477402 -0.001574 0.000227 15 H 0.000227 -0.001574 0.477402 -0.023515 16 H -0.000081 0.000227 -0.023515 0.468385 Mulliken atomic charges: 1 1 C -0.427193 2 C -0.219562 3 C -0.427193 4 C -0.427193 5 C -0.219562 6 C -0.427193 7 H 0.214924 8 H 0.208774 9 H 0.208774 10 H 0.217663 11 H 0.214924 12 H 0.217663 13 H 0.214924 14 H 0.217663 15 H 0.217663 16 H 0.214924 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010788 3 C 0.005394 4 C 0.005394 5 C -0.010788 6 C 0.005394 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): = 587.7969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1590 Tot= 0.1590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7143 YY= -44.8201 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1782 YY= -5.9276 ZZ= 2.7493 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4121 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4122 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2473 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7662 YYYY= -435.1688 ZZZZ= -89.1341 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4626 XXZZ= -68.2298 YYZZ= -75.9933 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288331087642D+02 E-N=-9.960123705206D+02 KE= 2.312143475734D+02 Symmetry A1 KE= 7.439089018847D+01 Symmetry A2 KE= 3.974691158428D+01 Symmetry B1 KE= 4.104628692397D+01 Symmetry B2 KE= 7.603025887665D+01 Atom 4 needs constant BL= 3.4001410800 but is 3.2249761986 Input z-matrix variables are not compatible with final structure. 1\1\GINC-CX1-7-36-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\19-Feb-2009\0\\# o pt=qst2 freq hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,-0 .0826558163,-0.5701302358,0.2188226158\C,0.0960031242,0.3429928733,1.2 39979362\C,1.1872288174,0.2819933771,2.0849524253\C,0.9096355494,-1.57 04388489,3.1197210982\C,-0.2645693663,-2.0631753527,2.5840649739\C,-0. 3602490843,-2.4225624618,1.2535912887\H,-0.9745124002,-0.5315322155,-0 .3782035568\H,-0.7731239744,0.8732427939,1.5892866105\H,-1.1797106705, -1.8399869034,3.1048967656\H,0.4971187334,-2.8517249718,0.7694893121\H ,-1.3056578255,-2.7413280861,0.8561884541\H,0.7815087725,-0.9539366107 ,-0.2906152986\H,1.2612487013,0.968718104,2.9073078414\H,2.1300749427, -0.0490157645,1.6911391566\H,1.8456849037,-1.9468041256,2.7512437674\H ,0.930103276,-1.2410777666,4.1416998523\\Version=EM64L-G03RevE.01\Stat e=1-A1\HF=-231.6028023\RMSD=6.272e-09\RMSF=6.394e-05\Thermal=0.\Dipole =0.0525526,-0.0221912,-0.0256285\PG=C02V [SGV(C2H2),X(C4H8)]\\@ PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 12 minutes 30.1 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 19 16:05:50 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0826558163,-0.5701302358,0.2188226158 C,0,0.0960031242,0.3429928733,1.239979362 C,0,1.1872288174,0.2819933771,2.0849524253 C,0,0.9096355494,-1.5704388489,3.1197210982 C,0,-0.2645693663,-2.0631753527,2.5840649739 C,0,-0.3602490843,-2.4225624618,1.2535912887 H,0,-0.9745124002,-0.5315322155,-0.3782035568 H,0,-0.7731239744,0.8732427939,1.5892866105 H,0,-1.1797106705,-1.8399869034,3.1048967656 H,0,0.4971187334,-2.8517249718,0.7694893121 H,0,-1.3056578255,-2.7413280861,0.8561884541 H,0,0.7815087725,-0.9539366107,-0.2906152986 H,0,1.2612487013,0.968718104,2.9073078414 H,0,2.1300749427,-0.0490157645,1.6911391566 H,0,1.8456849037,-1.9468041256,2.7512437674 H,0,0.930103276,-1.2410777666,4.1416998523 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) 1.0741 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) 2.1399 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0741 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0741 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) 1.0741 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6413 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8646 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.666 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6738 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4564 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4564 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3865 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6413 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8646 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0814 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3977 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.666 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3865 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3977 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0814 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8646 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6413 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.666 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6738 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4564 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4564 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8646 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6413 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.666 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3865 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0814 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3977 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3865 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3977 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0814 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0248 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4142 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4397 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9496 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7563 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.0248 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4397 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8544 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4142 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9496 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1441 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3781 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3781 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.4778 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1441 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.4778 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7563 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8544 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4397 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9496 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.0248 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4142 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4397 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0248 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9496 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4142 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7563 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8544 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1441 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3781 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3781 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.4778 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1441 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.4778 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7563 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8544 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 -0.082656 -0.570130 0.218823 2 6 0 0.096003 0.342993 1.239979 3 6 0 1.187229 0.281993 2.084952 4 6 0 0.909636 -1.570439 3.119721 5 6 0 -0.264569 -2.063175 2.584065 6 6 0 -0.360249 -2.422562 1.253591 7 1 0 -0.974512 -0.531532 -0.378204 8 1 0 -0.773124 0.873243 1.589287 9 1 0 -1.179711 -1.839987 3.104897 10 1 0 0.497119 -2.851725 0.769489 11 1 0 -1.305658 -2.741328 0.856188 12 1 0 0.781509 -0.953937 -0.290615 13 1 0 1.261249 0.968718 2.907308 14 1 0 2.130075 -0.049016 1.691139 15 1 0 1.845685 -1.946804 2.751244 16 1 0 0.930103 -1.241078 4.141700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381475 0.000000 3 C 2.412708 1.381475 0.000000 4 C 3.224976 2.802971 2.139932 0.000000 5 C 2.802971 2.779609 2.802971 1.381475 0.000000 6 C 2.139932 2.802971 3.224976 2.412708 1.381475 7 H 1.073936 2.128218 3.376698 4.106680 3.409543 8 H 2.106714 1.076365 2.106714 3.338486 3.141777 9 H 3.338486 3.141777 3.338486 2.106714 1.076365 10 H 2.417653 3.253994 3.467980 2.708404 2.120062 11 H 2.572172 3.409543 4.106680 3.376698 2.128218 12 H 1.074065 2.120062 2.708404 3.467980 3.253994 13 H 3.376698 2.128218 1.073936 2.572172 3.409543 14 H 2.708404 2.120062 1.074065 2.417653 3.253994 15 H 3.467980 3.253994 2.417653 1.074065 2.120062 16 H 4.106680 3.409543 2.572172 1.073936 2.128218 6 7 8 9 10 6 C 0.000000 7 H 2.572172 0.000000 8 H 3.338486 2.425895 0.000000 9 H 2.106714 3.726412 3.134326 0.000000 10 H 1.074065 2.977615 4.020071 3.047868 0.000000 11 H 1.073936 2.552759 3.726412 2.425895 1.808233 12 H 2.417653 1.808233 3.047868 4.020071 2.192328 13 H 4.106680 4.247819 2.425895 3.726412 4.444091 14 H 3.467980 3.762109 3.047868 4.020071 3.372116 15 H 2.708404 4.444091 4.020071 3.047868 2.562199 16 H 3.376698 4.955859 3.726412 2.425895 3.762109 11 12 13 14 15 11 H 0.000000 12 H 2.977615 0.000000 13 H 4.955859 3.762109 0.000000 14 H 4.444091 2.562199 1.808233 0.000000 15 H 3.762109 3.372116 2.977615 2.192328 0.000000 16 H 4.247819 4.444091 2.552759 2.977615 1.808233 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 1.206354 1.069966 0.178384 2 6 0 0.000000 1.389804 -0.413973 3 6 0 -1.206354 1.069966 0.178384 4 6 0 -1.206354 -1.069966 0.178384 5 6 0 0.000000 -1.389804 -0.413973 6 6 0 1.206354 -1.069966 0.178384 7 1 0 2.123909 1.276380 -0.340098 8 1 0 0.000000 1.567163 -1.475625 9 1 0 0.000000 -1.567163 -1.475625 10 1 0 1.281099 -1.096164 1.249525 11 1 0 2.123909 -1.276380 -0.340098 12 1 0 1.281099 1.096164 1.249525 13 1 0 -2.123909 1.276380 -0.340098 14 1 0 -1.281099 1.096164 1.249525 15 1 0 -1.281099 -1.096164 1.249525 16 1 0 -2.123909 -1.276380 -0.340098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350088 3.7587191 2.3801996 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8331087642 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: chk.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= 4900145. SCF Done: E(RHF) = -231.602802322 A.U. after 1 cycles Convg = 0.5036D-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= 4652730. 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= 4.88D-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= 4653066. 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= 2.01D-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 -- -11.16951 -11.16895 -11.16862 -11.16833 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09238 -1.03909 -0.94469 -0.87855 Alpha occ. eigenvalues -- -0.77589 -0.72512 -0.66470 -0.62738 -0.61207 Alpha occ. eigenvalues -- -0.56353 -0.54061 -0.52291 -0.50440 -0.48521 Alpha occ. eigenvalues -- -0.47665 -0.31350 -0.29212 Alpha virt. eigenvalues -- 0.14561 0.17070 0.26441 0.28745 0.30581 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35701 0.37639 0.38692 Alpha virt. eigenvalues -- 0.38926 0.42537 0.43028 0.48103 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63303 0.84099 0.87173 0.96814 Alpha virt. eigenvalues -- 0.96902 0.98636 1.00484 1.01019 1.07036 Alpha virt. eigenvalues -- 1.08304 1.09476 1.12994 1.16175 1.18653 Alpha virt. eigenvalues -- 1.25689 1.25786 1.31743 1.32589 1.32654 Alpha virt. eigenvalues -- 1.36838 1.37304 1.37350 1.40834 1.41344 Alpha virt. eigenvalues -- 1.43876 1.46673 1.47407 1.61239 1.78574 Alpha virt. eigenvalues -- 1.84834 1.86661 1.97386 2.11065 2.63445 Alpha virt. eigenvalues -- 2.69565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342087 0.439274 -0.105841 -0.020006 -0.032998 0.081186 2 C 0.439274 5.281890 0.439274 -0.032998 -0.086035 -0.032998 3 C -0.105841 0.439274 5.342087 0.081186 -0.032998 -0.020006 4 C -0.020006 -0.032998 0.081186 5.342087 0.439274 -0.105841 5 C -0.032998 -0.086035 -0.032998 0.439274 5.281890 0.439274 6 C 0.081186 -0.032998 -0.020006 -0.105841 0.439274 5.342087 7 H 0.392448 -0.044215 0.003247 0.000120 0.000417 -0.009487 8 H -0.043457 0.407759 -0.043457 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043457 0.407759 -0.043457 10 H -0.016282 -0.000076 0.000332 0.000906 -0.054280 0.395189 11 H -0.009487 0.000417 0.000120 0.003247 -0.044215 0.392448 12 H 0.395189 -0.054280 0.000906 0.000332 -0.000076 -0.016282 13 H 0.003247 -0.044215 0.392448 -0.009487 0.000417 0.000120 14 H 0.000906 -0.054280 0.395189 -0.016282 -0.000076 0.000332 15 H 0.000332 -0.000076 -0.016282 0.395189 -0.054280 0.000906 16 H 0.000120 0.000417 -0.009487 0.392448 -0.044215 0.003247 7 8 9 10 11 12 1 C 0.392448 -0.043457 0.000474 -0.016282 -0.009487 0.395189 2 C -0.044215 0.407759 -0.000293 -0.000076 0.000417 -0.054280 3 C 0.003247 -0.043457 0.000474 0.000332 0.000120 0.000906 4 C 0.000120 0.000474 -0.043457 0.000906 0.003247 0.000332 5 C 0.000417 -0.000293 0.407759 -0.054280 -0.044215 -0.000076 6 C -0.009487 0.000474 -0.043457 0.395189 0.392448 -0.016282 7 H 0.468385 -0.002370 -0.000007 0.000227 -0.000081 -0.023515 8 H -0.002370 0.469704 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469704 0.002373 -0.002370 -0.000006 10 H 0.000227 -0.000006 0.002373 0.477402 -0.023515 -0.001574 11 H -0.000081 -0.000007 -0.002370 -0.023515 0.468385 0.000227 12 H -0.023515 0.002373 -0.000006 -0.001574 0.000227 0.477402 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002373 0.001743 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000906 0.000332 0.000120 2 C -0.044215 -0.054280 -0.000076 0.000417 3 C 0.392448 0.395189 -0.016282 -0.009487 4 C -0.009487 -0.016282 0.395189 0.392448 5 C 0.000417 -0.000076 -0.054280 -0.044215 6 C 0.000120 0.000332 0.000906 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002370 10 H -0.000004 -0.000069 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001743 -0.000069 -0.000004 13 H 0.468385 -0.023515 0.000227 -0.000081 14 H -0.023515 0.477402 -0.001574 0.000227 15 H 0.000227 -0.001574 0.477402 -0.023515 16 H -0.000081 0.000227 -0.023515 0.468385 Mulliken atomic charges: 1 1 C -0.427193 2 C -0.219562 3 C -0.427193 4 C -0.427193 5 C -0.219562 6 C -0.427193 7 H 0.214924 8 H 0.208774 9 H 0.208774 10 H 0.217663 11 H 0.214924 12 H 0.217663 13 H 0.214924 14 H 0.217663 15 H 0.217663 16 H 0.214924 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010788 3 C 0.005394 4 C 0.005394 5 C -0.010788 6 C 0.005394 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 0.064394 2 C -0.168904 3 C 0.064394 4 C 0.064394 5 C -0.168904 6 C 0.064394 7 H 0.004896 8 H 0.022930 9 H 0.022930 10 H 0.003697 11 H 0.004896 12 H 0.003697 13 H 0.004896 14 H 0.003697 15 H 0.003697 16 H 0.004896 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072987 2 C -0.145973 3 C 0.072987 4 C 0.072987 5 C -0.145974 6 C 0.072987 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): = 587.7969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1590 Tot= 0.1590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7143 YY= -44.8201 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1782 YY= -5.9276 ZZ= 2.7493 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4121 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4122 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2473 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7662 YYYY= -435.1688 ZZZZ= -89.1341 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4626 XXZZ= -68.2298 YYZZ= -75.9933 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288331087642D+02 E-N=-9.960123704483D+02 KE= 2.312143475438D+02 Symmetry A1 KE= 7.439089018361D+01 Symmetry A2 KE= 3.974691157593D+01 Symmetry B1 KE= 4.104628691692D+01 Symmetry B2 KE= 7.603025886733D+01 Exact polarizability: 74.237 0.000 63.746 0.000 0.000 50.326 Approx polarizability: 74.155 0.000 59.557 0.000 0.000 47.586 Full mass-weighted force constant matrix: Low frequencies --- -840.3094 -7.7388 -7.4253 -0.0018 -0.0008 0.0013 Low frequencies --- 2.9246 154.8910 381.8978 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1589578 6.2487781 0.3269938 Diagonal vibrational hyperpolarizability: -0.0000040 0.0000936 -0.5264557 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 -- -840.3094 154.8910 381.8978 Red. masses -- 8.4423 2.2237 5.3854 Frc consts -- 3.5123 0.0314 0.4628 IR Inten -- 1.6259 0.0000 0.0605 Raman Activ -- 27.0203 0.1938 42.0296 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.40 -0.03 -0.04 -0.01 0.16 0.01 0.28 0.00 2 6 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 0.00 3 6 -0.06 -0.40 0.03 -0.04 0.01 -0.16 -0.01 0.28 0.00 4 6 -0.06 0.40 0.03 0.04 0.01 0.16 -0.01 -0.28 0.00 5 6 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 0.00 6 6 -0.06 -0.40 -0.03 0.04 -0.01 -0.16 0.01 -0.28 0.00 7 1 0.01 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 -- 395.2365 441.8390 459.1483 Red. masses -- 4.5465 2.1404 2.1534 Frc consts -- 0.4184 0.2462 0.2675 IR Inten -- 0.0000 12.2397 0.0033 Raman Activ -- 21.0797 18.1711 1.7696 Depolar (P) -- 0.7500 0.7500 0.1179 Depolar (U) -- 0.8571 0.8571 0.2110 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 0.21 0.18 -0.06 11 1 -0.16 0.23 -0.04 0.00 -0.04 0.09 -0.02 -0.03 -0.14 12 1 0.17 0.22 0.04 0.06 -0.24 -0.09 0.21 -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 -0.21 -0.18 -0.06 15 1 -0.17 -0.22 0.04 0.06 -0.24 0.09 -0.21 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 -- 459.4173 493.9792 858.1953 Red. masses -- 1.7169 1.8135 1.4378 Frc consts -- 0.2135 0.2607 0.6239 IR Inten -- 2.7476 0.0419 0.1273 Raman Activ -- 0.6561 8.2259 5.1469 Depolar (P) -- 0.7500 0.1985 0.7301 Depolar (U) -- 0.8571 0.3312 0.8440 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 -- 865.0899 871.9488 885.7346 Red. masses -- 1.2611 1.4584 1.0876 Frc consts -- 0.5561 0.6533 0.5027 IR Inten -- 15.5993 71.7733 7.7373 Raman Activ -- 1.1073 6.2396 0.6508 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 0.02 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 0.02 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 -0.28 0.05 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 0.28 0.05 -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 0.28 -0.05 -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 -0.28 -0.05 0.01 -0.38 0.04 -0.07 -0.37 0.20 13 14 15 A2 A2 A1 Frequencies -- 980.8683 1084.8588 1105.7149 Red. masses -- 1.2299 1.0422 1.8295 Frc consts -- 0.6972 0.7227 1.3178 IR Inten -- 0.0000 0.0000 2.6493 Raman Activ -- 0.7748 3.8141 7.1641 Depolar (P) -- 0.7500 0.7500 0.0474 Depolar (U) -- 0.8571 0.8571 0.0905 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 -- 1118.8856 1130.9695 1160.5751 Red. masses -- 1.0767 1.9123 1.2570 Frc consts -- 0.7942 1.4412 0.9976 IR Inten -- 0.2039 26.6034 0.1533 Raman Activ -- 0.0001 0.1150 19.1738 Depolar (P) -- 0.7500 0.7500 0.3213 Depolar (U) -- 0.8571 0.8571 0.4863 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 -- 1162.5454 1187.8718 1197.9295 Red. masses -- 1.2210 1.2205 1.2366 Frc consts -- 0.9722 1.0147 1.0455 IR Inten -- 31.5635 0.0001 0.0000 Raman Activ -- 2.9825 5.4968 6.9700 Depolar (P) -- 0.7500 0.1494 0.7500 Depolar (U) -- 0.8571 0.2600 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.04 -0.02 0.02 0.01 -0.07 0.00 2 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 0.06 -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 0.06 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 -0.06 -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 -0.06 0.03 0.02 0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1218.0867 1396.3567 1402.9634 Red. masses -- 1.2714 1.4490 2.0933 Frc consts -- 1.1115 1.6646 2.4276 IR Inten -- 20.2454 3.5387 2.1015 Raman Activ -- 3.2191 7.0406 2.6134 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 -0.10 -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 0.10 -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 -0.10 -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 0.10 -0.08 0.11 0.06 -0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.4676 1423.4634 1583.0050 Red. masses -- 1.8766 1.3468 1.3356 Frc consts -- 2.2215 1.6079 1.9720 IR Inten -- 0.1052 0.0000 10.4132 Raman Activ -- 9.9562 8.8540 0.0165 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 -0.04 0.02 -0.06 -0.01 -0.02 0.03 2 6 0.00 -0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 3 6 0.01 0.01 -0.08 -0.04 -0.02 0.06 -0.01 0.02 -0.03 4 6 0.01 -0.01 -0.08 0.04 -0.02 -0.06 -0.01 -0.02 -0.03 5 6 0.00 0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 6 6 -0.01 -0.01 -0.08 0.04 0.02 0.06 -0.01 0.02 0.03 7 1 0.08 -0.10 0.06 -0.05 -0.01 -0.06 -0.19 0.08 -0.24 8 1 0.00 -0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 9 1 0.00 0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 10 1 -0.39 -0.20 -0.06 0.19 0.02 0.05 -0.15 0.01 0.03 11 1 0.08 0.10 0.06 0.05 -0.01 0.06 -0.19 -0.08 -0.24 12 1 -0.39 0.20 -0.06 -0.19 0.02 -0.05 -0.15 -0.01 0.03 13 1 -0.08 -0.10 0.06 -0.05 0.01 0.06 -0.19 -0.08 0.24 14 1 0.39 0.20 -0.06 -0.19 -0.02 0.05 -0.15 0.01 -0.03 15 1 0.39 -0.20 -0.06 0.19 -0.02 -0.05 -0.15 -0.01 -0.03 16 1 -0.08 0.10 0.06 0.05 0.01 -0.06 -0.19 0.08 0.24 28 29 30 A2 B2 B1 Frequencies -- 1599.7899 1671.4568 1687.0049 Red. masses -- 1.1984 1.2690 1.5061 Frc consts -- 1.8071 2.0889 2.5255 IR Inten -- 0.0000 0.5782 0.0551 Raman Activ -- 9.3417 3.5449 23.4240 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 -- 1687.1748 1747.4303 3302.2893 Red. masses -- 1.2401 2.8537 1.0728 Frc consts -- 2.0798 5.1340 6.8925 IR Inten -- 8.4819 0.0000 0.8752 Raman Activ -- 10.5412 22.1838 21.0723 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 0.00 2 6 0.00 -0.02 0.03 -0.22 0.00 0.00 0.00 -0.01 0.05 3 6 0.06 0.01 -0.04 0.12 0.02 -0.03 -0.02 0.00 0.00 4 6 0.06 -0.01 -0.04 -0.12 0.02 0.03 0.02 0.00 0.00 5 6 0.00 0.02 0.03 0.22 0.00 0.00 0.00 -0.01 -0.05 6 6 -0.06 -0.01 -0.04 -0.12 -0.02 -0.03 -0.02 0.00 0.00 7 1 0.16 -0.01 0.33 0.00 -0.01 -0.20 -0.21 -0.04 0.12 8 1 0.00 0.00 0.04 0.38 0.00 0.00 0.00 0.10 -0.56 9 1 0.00 0.00 0.04 -0.38 0.00 0.00 0.00 0.10 0.56 10 1 0.32 -0.07 -0.06 0.30 -0.01 -0.08 0.01 0.00 0.17 11 1 0.16 0.01 0.33 0.00 -0.01 0.20 0.21 -0.04 -0.12 12 1 0.32 0.07 -0.06 -0.30 -0.01 0.08 -0.01 0.00 -0.17 13 1 -0.16 -0.01 0.33 0.00 0.01 0.20 0.21 -0.04 0.12 14 1 -0.32 0.07 -0.06 -0.30 0.01 -0.08 0.01 0.00 -0.17 15 1 -0.32 -0.07 -0.06 0.30 0.01 0.08 -0.01 0.00 0.17 16 1 -0.16 0.01 0.33 0.00 0.01 -0.20 -0.21 -0.04 -0.12 34 35 36 A2 A1 B2 Frequencies -- 3303.9934 3307.3993 3309.9221 Red. masses -- 1.0588 1.0818 1.0735 Frc consts -- 6.8101 6.9721 6.9292 IR Inten -- 0.0000 27.2259 30.7201 Raman Activ -- 27.5934 78.5627 1.6249 Depolar (P) -- 0.7500 0.6955 0.7500 Depolar (U) -- 0.8571 0.8204 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 -0.03 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 0.03 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 -0.18 -0.04 0.11 8 1 0.00 0.00 0.00 0.00 -0.11 0.64 0.00 -0.06 0.38 9 1 0.00 0.00 0.00 0.00 0.11 0.64 0.00 -0.06 -0.38 10 1 0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 0.36 11 1 0.26 -0.05 -0.16 0.15 -0.03 -0.09 0.18 -0.04 -0.11 12 1 -0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 -0.36 13 1 -0.26 0.05 -0.16 -0.15 0.03 -0.09 0.18 -0.04 0.11 14 1 -0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 -0.36 15 1 0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 0.36 16 1 0.26 0.05 0.16 -0.15 -0.03 -0.09 -0.18 -0.04 -0.11 37 38 39 B1 A1 A2 Frequencies -- 3318.4565 3325.5661 3380.4220 Red. masses -- 1.0557 1.0642 1.1152 Frc consts -- 6.8494 6.9346 7.5082 IR Inten -- 31.4053 1.0300 0.0000 Raman Activ -- 0.3960 362.1607 22.9442 Depolar (P) -- 0.7500 0.0776 0.7500 Depolar (U) -- 0.8571 0.1440 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 0.27 0.06 -0.16 0.33 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 0.35 0.03 0.00 0.31 11 1 -0.29 0.06 0.17 0.27 -0.06 -0.16 -0.33 0.07 0.19 12 1 -0.02 0.00 -0.36 0.02 0.00 0.35 -0.03 0.00 -0.31 13 1 -0.29 0.06 -0.17 -0.27 0.06 -0.16 0.33 -0.07 0.19 14 1 -0.02 0.00 0.36 -0.02 0.00 0.35 -0.03 0.00 0.31 15 1 -0.02 0.00 0.36 -0.02 0.00 0.35 0.03 0.00 -0.31 16 1 -0.29 -0.06 -0.17 -0.27 -0.06 -0.16 -0.33 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3384.5076 3397.6123 3404.4469 Red. masses -- 1.1149 1.1140 1.1138 Frc consts -- 7.5244 7.5767 7.6062 IR Inten -- 1.4523 12.1497 40.3434 Raman Activ -- 36.1651 91.9213 96.5657 Depolar (P) -- 0.7500 0.7500 0.6166 Depolar (U) -- 0.8571 0.8571 0.7628 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 -0.32 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.06 -0.16 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 0.32 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.06 -0.16 12 1 0.03 0.00 0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.32 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.06 -0.16 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 -0.32 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.06 -0.16 ------------------- - 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 -- 397.95760 480.14794 758.23104 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) 0.21765 0.18039 0.11423 Rotational constants (GHZ): 4.53501 3.75872 2.38020 1 imaginary frequencies ignored. Zero-point vibrational energy 398753.7 (Joules/Mol) 95.30442 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.85 549.47 568.66 635.71 660.61 (Kelvin) 661.00 710.72 1234.75 1244.67 1254.54 1274.37 1411.25 1560.87 1590.88 1609.82 1627.21 1669.81 1672.64 1709.08 1723.55 1752.55 2009.04 2018.55 2039.42 2048.04 2277.59 2301.74 2404.85 2427.22 2427.47 2514.16 4751.25 4753.70 4758.60 4762.23 4774.51 4784.74 4863.67 4869.55 4888.40 4898.23 Zero-point correction= 0.151877 (Hartree/Particle) Thermal correction to Energy= 0.157508 Thermal correction to Enthalpy= 0.158452 Thermal correction to Gibbs Free Energy= 0.123684 Sum of electronic and zero-point Energies= -231.450925 Sum of electronic and thermal Energies= -231.445294 Sum of electronic and thermal Enthalpies= -231.444350 Sum of electronic and thermal Free Energies= -231.479118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.838 21.567 73.176 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.060 15.605 8.950 Vibration 1 0.620 1.897 2.611 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.341 0.769 Vibration 6 0.817 1.340 0.768 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.128631D-56 -56.890653 -130.995570 Total V=0 0.928733D+13 12.967891 29.859673 Vib (Bot) 0.645991D-69 -69.189774 -159.315341 Vib (Bot) 1 0.130723D+01 0.116352 0.267911 Vib (Bot) 2 0.472811D+00 -0.325313 -0.749060 Vib (Bot) 3 0.452528D+00 -0.344354 -0.792906 Vib (Bot) 4 0.390680D+00 -0.408178 -0.939865 Vib (Bot) 5 0.370703D+00 -0.430973 -0.992353 Vib (Bot) 6 0.370404D+00 -0.431324 -0.993161 Vib (Bot) 7 0.334486D+00 -0.475622 -1.095159 Vib (V=0) 0.466413D+01 0.668771 1.539901 Vib (V=0) 1 0.189959D+01 0.278660 0.641638 Vib (V=0) 2 0.118815D+01 0.074871 0.172397 Vib (V=0) 3 0.117438D+01 0.069807 0.160736 Vib (V=0) 4 0.113453D+01 0.054817 0.126220 Vib (V=0) 5 0.112243D+01 0.050160 0.115497 Vib (V=0) 6 0.112225D+01 0.050091 0.115339 Vib (V=0) 7 0.110157D+01 0.042010 0.096732 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681276D+05 4.833323 11.129138 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136673 0.000062142 0.000036931 2 6 0.000064568 -0.000031452 -0.000029576 3 6 -0.000114122 0.000077274 0.000070071 4 6 -0.000118845 0.000045755 0.000087678 5 6 0.000065748 -0.000023577 -0.000033975 6 6 -0.000141396 0.000030623 0.000054538 7 1 -0.000024189 0.000003154 0.000021948 8 1 0.000002188 -0.000006469 0.000001465 9 1 0.000003751 0.000003961 -0.000004361 10 1 0.000135437 -0.000034385 -0.000038863 11 1 -0.000021330 0.000022234 0.000011290 12 1 0.000133726 -0.000045805 -0.000032484 13 1 -0.000029830 -0.000000631 0.000013660 14 1 0.000103113 -0.000066347 -0.000077471 15 1 0.000104824 -0.000054927 -0.000083850 16 1 -0.000026970 0.000018449 0.000003001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141396 RMS 0.000063939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139368 RMS 0.000032298 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 --- -0.07805 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03116 0.03761 0.03992 Eigenvalues --- 0.04922 0.04997 0.05485 0.05885 0.06444 Eigenvalues --- 0.06457 0.06623 0.06646 0.06913 0.07537 Eigenvalues --- 0.08519 0.08740 0.10153 0.13076 0.13195 Eigenvalues --- 0.14243 0.16301 0.22102 0.38558 0.38613 Eigenvalues --- 0.38965 0.39120 0.39308 0.39629 0.39777 Eigenvalues --- 0.39811 0.39893 0.40214 0.40282 0.48013 Eigenvalues --- 0.48495 0.577691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00161 0.00366 -0.15000 0.00000 R6 R7 R8 R9 R10 1 0.55521 -0.00161 -0.00366 -0.15000 -0.00366 R11 R12 R13 R14 R15 1 -0.00161 0.15000 0.00000 0.00366 0.00161 R16 A1 A2 A3 A4 1 -0.55521 -0.04024 -0.04819 -0.01237 0.00000 A5 A6 A7 A8 A9 1 -0.01820 0.01820 -0.09563 0.04024 0.04819 A10 A11 A12 A13 A14 1 -0.00079 -0.10166 0.01237 -0.09563 -0.10166 A15 A16 A17 A18 A19 1 -0.00079 0.04819 0.04024 0.01237 0.00000 A20 A21 A22 A23 A24 1 0.01820 -0.01820 -0.04819 -0.04024 -0.01237 A25 A26 A27 A28 A29 1 0.09563 0.00079 0.10166 0.09563 0.10166 A30 D1 D2 D3 D4 1 0.00079 0.09731 0.09361 -0.11374 -0.11744 D5 D6 D7 D8 D9 1 0.04827 0.09731 -0.11374 0.04457 0.09361 D10 D11 D12 D13 D14 1 -0.11744 0.00000 0.00484 -0.00580 0.00580 D15 D16 D17 D18 D19 1 0.01064 0.00000 -0.00484 0.00000 -0.01064 D20 D21 D22 D23 D24 1 -0.04827 -0.04457 0.11374 0.11744 -0.09731 D25 D26 D27 D28 D29 1 -0.09361 0.11374 -0.09731 0.11744 -0.09361 D30 D31 D32 D33 D34 1 0.04827 0.04457 0.00000 0.00484 -0.00580 D35 D36 D37 D38 D39 1 0.00580 0.01064 0.00000 -0.00484 0.00000 D40 D41 D42 1 -0.01064 -0.04827 -0.04457 Angle between quadratic step and forces= 47.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014006 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61061 -0.00003 0.00000 -0.00006 -0.00006 2.61055 R2 2.02944 0.00001 0.00000 0.00000 0.00000 2.02944 R3 2.02969 0.00014 0.00000 0.00035 0.00035 2.03003 R4 2.61061 -0.00003 0.00000 -0.00006 -0.00006 2.61055 R5 2.03404 0.00000 0.00000 0.00001 0.00001 2.03404 R6 4.04389 0.00000 0.00000 0.00010 0.00010 4.04398 R7 2.02944 0.00001 0.00000 0.00000 0.00000 2.02944 R8 2.02969 0.00014 0.00000 0.00035 0.00035 2.03003 R9 2.61061 -0.00003 0.00000 -0.00006 -0.00006 2.61055 R10 2.02969 0.00014 0.00000 0.00035 0.00035 2.03003 R11 2.02944 0.00001 0.00000 0.00000 0.00000 2.02944 R12 2.61061 -0.00003 0.00000 -0.00006 -0.00006 2.61055 R13 2.03404 0.00000 0.00000 0.00001 0.00001 2.03404 R14 2.02969 0.00014 0.00000 0.00035 0.00035 2.03003 R15 2.02944 0.00001 0.00000 0.00000 0.00000 2.02944 R16 4.04389 0.00000 0.00000 0.00010 0.00010 4.04398 A1 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A2 2.07458 -0.00001 0.00000 -0.00019 -0.00019 2.07439 A3 2.00130 0.00002 0.00000 0.00035 0.00035 2.00165 A4 2.12361 0.00003 0.00000 0.00018 0.00018 2.12379 A5 2.05000 -0.00001 0.00000 -0.00011 -0.00011 2.04989 A6 2.05000 -0.00001 0.00000 -0.00011 -0.00011 2.04989 A7 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 A8 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A9 2.07458 -0.00001 0.00000 -0.00019 -0.00019 2.07439 A10 1.76420 0.00000 0.00000 -0.00014 -0.00014 1.76406 A11 1.59519 0.00000 0.00000 -0.00007 -0.00007 1.59512 A12 2.00130 0.00002 0.00000 0.00035 0.00035 2.00165 A13 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 A14 1.59519 0.00000 0.00000 -0.00007 -0.00007 1.59512 A15 1.76420 0.00000 0.00000 -0.00014 -0.00014 1.76406 A16 2.07458 -0.00001 0.00000 -0.00019 -0.00019 2.07439 A17 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A18 2.00130 0.00002 0.00000 0.00035 0.00035 2.00165 A19 2.12361 0.00003 0.00000 0.00018 0.00018 2.12379 A20 2.05000 -0.00001 0.00000 -0.00011 -0.00011 2.04989 A21 2.05000 -0.00001 0.00000 -0.00011 -0.00011 2.04989 A22 2.07458 -0.00001 0.00000 -0.00019 -0.00019 2.07439 A23 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A24 2.00130 0.00002 0.00000 0.00035 0.00035 2.00165 A25 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 A26 1.76420 0.00000 0.00000 -0.00014 -0.00014 1.76406 A27 1.59519 0.00000 0.00000 -0.00007 -0.00007 1.59512 A28 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 A29 1.59519 0.00000 0.00000 -0.00007 -0.00007 1.59512 A30 1.76420 0.00000 0.00000 -0.00014 -0.00014 1.76406 D1 3.07221 -0.00001 0.00000 -0.00027 -0.00027 3.07194 D2 0.30393 -0.00001 0.00000 -0.00015 -0.00015 0.30379 D3 -0.60109 0.00000 0.00000 0.00009 0.00009 -0.60100 D4 2.91382 0.00001 0.00000 0.00021 0.00021 2.91404 D5 -1.13021 0.00001 0.00000 0.00006 0.00006 -1.13015 D6 -3.07221 0.00001 0.00000 0.00027 0.00027 -3.07194 D7 0.60109 0.00000 0.00000 -0.00009 -0.00009 0.60100 D8 1.63807 0.00000 0.00000 -0.00006 -0.00006 1.63801 D9 -0.30393 0.00001 0.00000 0.00015 0.00015 -0.30379 D10 -2.91382 -0.00001 0.00000 -0.00021 -0.00021 -2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09691 -0.00002 0.00000 -0.00022 -0.00022 2.09669 D13 -2.17081 0.00000 0.00000 0.00011 0.00011 -2.17070 D14 2.17081 0.00000 0.00000 -0.00011 -0.00011 2.17070 D15 -2.01547 -0.00002 0.00000 -0.00033 -0.00033 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09691 0.00002 0.00000 0.00022 0.00022 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01547 0.00002 0.00000 0.00033 0.00033 2.01580 D20 1.13021 -0.00001 0.00000 -0.00006 -0.00006 1.13015 D21 -1.63807 0.00000 0.00000 0.00006 0.00006 -1.63801 D22 -0.60109 0.00000 0.00000 0.00009 0.00009 -0.60100 D23 2.91382 0.00001 0.00000 0.00021 0.00021 2.91404 D24 3.07221 -0.00001 0.00000 -0.00027 -0.00027 3.07194 D25 0.30393 -0.00001 0.00000 -0.00015 -0.00015 0.30379 D26 0.60109 0.00000 0.00000 -0.00009 -0.00009 0.60100 D27 -3.07221 0.00001 0.00000 0.00027 0.00027 -3.07194 D28 -2.91382 -0.00001 0.00000 -0.00021 -0.00021 -2.91404 D29 -0.30393 0.00001 0.00000 0.00015 0.00015 -0.30379 D30 1.13021 -0.00001 0.00000 -0.00006 -0.00006 1.13015 D31 -1.63807 0.00000 0.00000 0.00006 0.00006 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09691 0.00002 0.00000 0.00022 0.00022 -2.09669 D34 2.17081 0.00000 0.00000 -0.00011 -0.00011 2.17070 D35 -2.17081 0.00000 0.00000 0.00011 0.00011 -2.17070 D36 2.01547 0.00002 0.00000 0.00033 0.00033 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09691 -0.00002 0.00000 -0.00022 -0.00022 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01547 -0.00002 0.00000 -0.00033 -0.00033 -2.01580 D41 -1.13021 0.00001 0.00000 0.00006 0.00006 -1.13015 D42 1.63807 0.00000 0.00000 -0.00006 -0.00006 1.63801 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000436 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-1.683608D-07 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) 1.0741 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0741 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0741 -DE/DX = 0.0001 ! ! 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) 1.0741 -DE/DX = 0.0001 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1399 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6413 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8646 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.666 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6738 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4564 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4564 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3865 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6413 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8646 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0814 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3977 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.666 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3865 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3977 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0814 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8646 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6413 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.666 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6738 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4564 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4564 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8646 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6413 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.666 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3865 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0814 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3977 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3865 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3977 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0814 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0248 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4142 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4397 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9496 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7563 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0248 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4397 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8544 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4142 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9496 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1441 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3781 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3781 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4778 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1441 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4778 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7563 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8544 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4397 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9496 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0248 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4142 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4397 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0248 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9496 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4142 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7563 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8544 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1441 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3781 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3781 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4778 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1441 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4778 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7563 -DE/DX = 0.0 ! ! 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FRENCH PROVERB. Job cpu time: 0 days 0 hours 1 minutes 1.4 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 19 16:06:49 2009.