Entering Link 1 = C:\G03W\l1.exe PID= 2776. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 23-Feb-2009 ****************************************** %chk=boat_ts_opt_new %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 1 A6 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 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 Variables: B1 1.33824 B2 1.50703 B3 1.55508 B4 1.50703 B5 1.33824 B6 1.08596 B7 1.09169 B8 1.09169 B9 1.08782 B10 1.08596 B11 1.08782 B12 1.10035 B13 1.0986 B14 1.0986 B15 1.10035 A1 125.22115 A2 100. A3 100. A4 125.22115 A5 121.99825 A6 119.20012 A7 115.57575 A8 121.70876 A9 121.99825 A10 121.70876 A11 113.03801 A12 113.13969 A13 112.76033 A14 111.302 D1 -118.9525 D2 0. D3 118.9525 D4 179.63685 D5 -179.34291 D6 -60.4116 D7 0.59866 D8 -179.63685 D9 -0.59866 D10 122.63327 D11 1.21763 D12 120.44495 D13 -119.68777 ----------- Boat TS Opt ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 C 5 B5 4 A4 1 D3 0 H 1 B6 6 A5 5 D4 0 H 2 B7 1 A6 6 D5 0 H 5 B8 4 A7 6 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 6 A10 5 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 Variables: B1 1.50703 B2 1.33824 B3 3.41443 B4 1.33824 B5 1.50703 B6 1.10035 B7 1.09169 B8 1.09169 B9 1.0986 B10 1.10035 B11 1.0986 B12 1.08596 B13 1.08782 B14 1.08782 B15 1.08596 A1 125.22115 A2 60.32594 A3 29.60187 A4 125.22115 A5 111.302 A6 115.57575 A7 119.20012 A8 113.13969 A9 113.03801 A10 112.76033 A11 121.99825 A12 121.70876 A13 121.70876 A14 121.99825 D1 100.14088 D2 86.82741 D3 52.61009 D4 -119.68777 D5 -60.4116 D6 -179.34291 D7 1.21763 D8 122.63327 D9 120.44495 D10 -179.63685 D11 0.59866 D12 -0.59866 D13 179.63685 Iteration 1 RMS(Cart)= 0.09439797 RMS(Int)= 0.24543442 Iteration 2 RMS(Cart)= 0.05393741 RMS(Int)= 0.18256902 Iteration 3 RMS(Cart)= 0.05569977 RMS(Int)= 0.12920606 Iteration 4 RMS(Cart)= 0.06188524 RMS(Int)= 0.08427125 Iteration 5 RMS(Cart)= 0.05367277 RMS(Int)= 0.04649611 Iteration 6 RMS(Cart)= 0.04619707 RMS(Int)= 0.01995925 Iteration 7 RMS(Cart)= 0.01210252 RMS(Int)= 0.01782953 Iteration 8 RMS(Cart)= 0.00009680 RMS(Int)= 0.01782938 Iteration 9 RMS(Cart)= 0.00000061 RMS(Int)= 0.01782938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4226 1.3382 1.507 estimate D2E/DX2 ! ! R2 R(1,7) 1.0932 1.086 1.1003 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0878 1.0986 estimate D2E/DX2 ! ! R4 R(2,3) 1.4226 1.507 1.3382 estimate D2E/DX2 ! ! R5 R(2,8) 1.0917 1.0917 1.0917 estimate D2E/DX2 ! ! R6 R(3,4) 2.472 1.5551 3.3889 estimate D2E/DX2 ! ! R7 R(3,13) 1.0932 1.1003 1.086 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.0986 1.0878 estimate D2E/DX2 ! ! R9 R(4,5) 1.4226 1.507 1.3382 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.0986 1.0878 estimate D2E/DX2 ! ! R11 R(4,16) 1.0932 1.1003 1.086 estimate D2E/DX2 ! ! R12 R(5,6) 1.4226 1.3382 1.507 estimate D2E/DX2 ! ! R13 R(5,9) 1.0917 1.0917 1.0917 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0878 1.0986 estimate D2E/DX2 ! ! R15 R(6,11) 1.0932 1.086 1.1003 estimate D2E/DX2 ! ! R16 R(1,6) 2.472 3.3889 1.5551 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.9993 121.9982 113.038 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.3812 121.7088 113.1397 estimate D2E/DX2 ! ! A3 A(7,1,12) 112.9822 116.2926 106.696 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.1688 125.2212 125.2212 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.4142 119.2001 115.5757 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.4142 115.5757 119.2001 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.5389 100.0 60.6854 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.9993 113.038 121.9982 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.3812 113.1397 121.7088 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7695 111.302 98.1602 estimate D2E/DX2 ! ! A11 A(4,3,14) 112.1022 112.7603 112.223 estimate D2E/DX2 ! ! A12 A(13,3,14) 112.9822 106.696 116.2926 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.5389 100.0 60.6854 estimate D2E/DX2 ! ! A14 A(3,4,15) 112.1022 112.7603 112.223 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7695 111.302 98.1602 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.3812 113.1397 121.7088 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.9993 113.038 121.9982 estimate D2E/DX2 ! ! A18 A(15,4,16) 112.9822 106.696 116.2926 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.1688 125.2212 125.2212 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.4142 115.5757 119.2001 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.4142 119.2001 115.5757 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.3812 121.7088 113.1397 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.9993 121.9982 113.038 estimate D2E/DX2 ! ! A24 A(10,6,11) 112.9822 116.2926 106.696 estimate D2E/DX2 ! ! A25 A(2,1,6) 80.5389 60.6854 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7695 98.1602 111.302 estimate D2E/DX2 ! ! A27 A(6,1,12) 112.1022 112.223 112.7603 estimate D2E/DX2 ! ! A28 A(1,6,5) 80.5389 60.6854 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 112.1022 112.223 112.7603 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7695 98.1602 111.302 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -150.8098 179.6368 -122.6333 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 29.8052 0.2939 58.0026 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.3761 -0.5987 -1.2176 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 179.2389 -179.9416 179.4183 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -108.7402 -118.9525 -98.7796 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 150.8098 122.6333 -179.6368 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.3761 1.2176 0.5987 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 70.6448 60.4116 80.5634 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -29.8052 -58.0026 -0.2939 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -179.2389 -179.4183 179.9416 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 117.9797 120.4449 114.9452 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.7847 -119.6878 -122.2364 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.7847 119.6878 122.2364 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -122.2356 -119.8673 -122.8184 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -117.9797 -120.4449 -114.9452 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 122.2356 119.8673 122.8184 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 108.7402 118.9525 98.7796 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -70.6448 -60.4116 -80.5634 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.3761 -1.2176 -0.5987 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 179.2389 179.4183 -179.9416 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -150.8098 -122.6333 179.6368 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 29.8052 58.0026 0.2939 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.3761 0.5987 1.2176 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 150.8098 -179.6368 122.6333 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -179.2389 179.9416 -179.4183 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -29.8052 -0.2939 -58.0026 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 108.7402 98.7796 118.9525 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -70.6448 -80.5634 -60.4116 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -117.9797 -114.9452 -120.4449 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.7847 122.2364 119.6878 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.7847 -122.2364 -119.6878 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 122.2356 122.8184 119.8673 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 117.9797 114.9452 120.4449 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -122.2356 -122.8184 -119.8673 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -108.7402 -98.7796 -118.9525 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 70.6448 80.5634 60.4116 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 -0.065646 -0.469549 0.092095 2 6 0 0.058913 -0.000377 1.429350 3 6 0 1.271155 0.429267 2.037433 4 6 0 0.942165 -1.700912 3.247729 5 6 0 -0.207832 -1.727525 2.410658 6 6 0 -0.394637 -2.599728 1.302391 7 1 0 -0.997074 -0.340494 -0.465377 8 1 0 -0.845593 0.022845 2.040181 9 1 0 -1.006019 -1.015897 2.630360 10 1 0 0.378856 -3.333618 1.061096 11 1 0 -1.395321 -2.919098 0.999700 12 1 0 0.817333 -0.494528 -0.551980 13 1 0 1.267472 1.182103 2.830031 14 1 0 2.193961 0.431066 1.451314 15 1 0 1.755484 -2.408023 3.064390 16 1 0 0.869225 -1.396501 4.295108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422634 0.000000 3 C 2.525717 1.422634 0.000000 4 C 3.534114 2.641676 2.471986 0.000000 5 C 2.641676 2.004285 2.641676 1.422634 0.000000 6 C 2.471986 2.641676 3.534114 2.525717 1.422634 7 H 1.093155 2.195627 3.464311 4.404377 3.289123 8 H 2.155414 1.091689 2.155414 2.761446 1.899417 9 H 2.761446 1.899417 2.761446 2.155414 1.091689 10 H 3.056049 3.368749 3.988575 2.786469 2.178315 11 H 2.931224 3.289123 4.404377 3.464311 2.195627 12 H 1.093211 2.178315 2.786469 3.988576 3.368749 13 H 3.464311 2.195627 1.093155 2.931224 3.289123 14 H 2.786469 2.178315 1.093211 3.056049 3.368749 15 H 3.988576 3.368749 3.056049 1.093211 2.178315 16 H 4.404377 3.289123 2.931224 1.093155 2.195627 6 7 8 9 10 6 C 0.000000 7 H 2.931224 0.000000 8 H 2.761446 2.536293 0.000000 9 H 2.155414 3.168570 1.205418 0.000000 10 H 1.093211 3.630715 3.704555 3.122867 0.000000 11 H 1.093155 2.992365 3.168570 2.536293 1.822992 12 H 3.056049 1.822992 3.122867 3.704555 3.294648 13 H 4.404377 4.278573 2.536293 3.168570 4.930569 14 H 3.988576 3.801541 3.122867 3.704555 4.197586 15 H 2.786469 4.930569 3.704555 3.122867 2.600965 16 H 3.464311 5.221152 3.168570 2.536293 3.801541 11 12 13 14 15 11 H 0.000000 12 H 3.630715 0.000000 13 H 5.221152 3.801541 0.000000 14 H 4.930569 2.600965 1.822992 0.000000 15 H 3.801541 4.197586 3.630715 3.294648 0.000000 16 H 4.278573 4.930569 2.992365 3.630715 1.822992 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 1.262859 1.235993 0.194494 2 6 0 0.000000 1.002143 -0.417381 3 6 0 -1.262859 1.235993 0.194494 4 6 0 -1.262859 -1.235993 0.194494 5 6 0 0.000000 -1.002143 -0.417381 6 6 0 1.262859 -1.235993 0.194494 7 1 0 2.139286 1.496182 -0.404808 8 1 0 0.000000 0.602709 -1.433372 9 1 0 0.000000 -0.602709 -1.433372 10 1 0 1.300482 -1.647324 1.206670 11 1 0 2.139286 -1.496182 -0.404808 12 1 0 1.300482 1.647324 1.206670 13 1 0 -2.139286 1.496182 -0.404808 14 1 0 -1.300482 1.647324 1.206670 15 1 0 -1.300482 -1.647324 1.206670 16 1 0 -2.139286 -1.496182 -0.404808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2653295 3.7492513 2.2977408 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8112142157 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) (B1) (B2) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.414803255 A.U. after 11 cycles Convg = 0.4866D-08 -V/T = 2.0028 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) (B1) (A2) (A1) (A2) (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 -- -11.18028 -11.17924 -11.17761 -11.17724 -11.17673 Alpha occ. eigenvalues -- -11.17647 -1.10585 -1.01422 -0.92143 -0.87822 Alpha occ. eigenvalues -- -0.82500 -0.71063 -0.66325 -0.60713 -0.60113 Alpha occ. eigenvalues -- -0.56676 -0.53988 -0.53453 -0.51198 -0.48540 Alpha occ. eigenvalues -- -0.44144 -0.26143 -0.25481 Alpha virt. eigenvalues -- 0.09133 0.11105 0.23737 0.29315 0.30280 Alpha virt. eigenvalues -- 0.31648 0.34660 0.34734 0.35760 0.35966 Alpha virt. eigenvalues -- 0.36511 0.39149 0.48917 0.50411 0.54033 Alpha virt. eigenvalues -- 0.58016 0.61975 0.83041 0.86630 0.94768 Alpha virt. eigenvalues -- 0.97273 0.97990 1.02767 1.03763 1.04138 Alpha virt. eigenvalues -- 1.04500 1.04594 1.10694 1.14407 1.21311 Alpha virt. eigenvalues -- 1.24688 1.24849 1.24962 1.30123 1.30892 Alpha virt. eigenvalues -- 1.34867 1.34940 1.35591 1.35725 1.36764 Alpha virt. eigenvalues -- 1.43159 1.45543 1.59603 1.61364 1.75321 Alpha virt. eigenvalues -- 1.76360 1.76503 2.05131 2.10489 2.30441 Alpha virt. eigenvalues -- 2.93706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255301 0.465967 -0.070401 -0.003733 -0.052599 0.035905 2 C 0.465967 5.834754 0.465967 -0.052599 -0.496163 -0.052599 3 C -0.070401 0.465967 5.255301 0.035905 -0.052599 -0.003733 4 C -0.003733 -0.052599 0.035905 5.255301 0.465967 -0.070401 5 C -0.052599 -0.496163 -0.052599 0.465967 5.834754 0.465967 6 C 0.035905 -0.052599 -0.003733 -0.070401 0.465967 5.255301 7 H 0.388483 -0.046754 0.001806 -0.000016 0.000618 -0.001151 8 H -0.045022 0.423287 -0.045022 0.002242 -0.053110 0.002242 9 H 0.002242 -0.053110 0.002242 -0.045022 0.423287 -0.045022 10 H -0.000521 0.001015 0.000108 0.000257 -0.051542 0.392195 11 H -0.001151 0.000618 -0.000016 0.001806 -0.046754 0.388483 12 H 0.392195 -0.051542 0.000257 0.000108 0.001015 -0.000521 13 H 0.001806 -0.046754 0.388483 -0.001151 0.000618 -0.000016 14 H 0.000257 -0.051542 0.392195 -0.000521 0.001015 0.000108 15 H 0.000108 0.001015 -0.000521 0.392195 -0.051542 0.000257 16 H -0.000016 0.000618 -0.001151 0.388483 -0.046754 0.001806 7 8 9 10 11 12 1 C 0.388483 -0.045022 0.002242 -0.000521 -0.001151 0.392195 2 C -0.046754 0.423287 -0.053110 0.001015 0.000618 -0.051542 3 C 0.001806 -0.045022 0.002242 0.000108 -0.000016 0.000257 4 C -0.000016 0.002242 -0.045022 0.000257 0.001806 0.000108 5 C 0.000618 -0.053110 0.423287 -0.051542 -0.046754 0.001015 6 C -0.001151 0.002242 -0.045022 0.392195 0.388483 -0.000521 7 H 0.470947 -0.001275 0.000137 0.000006 -0.000091 -0.026299 8 H -0.001275 0.505178 -0.030524 -0.000104 0.000137 0.002042 9 H 0.000137 -0.030524 0.505178 0.002042 -0.001275 -0.000104 10 H 0.000006 -0.000104 0.002042 0.474703 -0.026299 -0.000143 11 H -0.000091 0.000137 -0.001275 -0.026299 0.470947 0.000006 12 H -0.026299 0.002042 -0.000104 -0.000143 0.000006 0.474703 13 H -0.000047 -0.001275 0.000137 0.000001 0.000000 0.000009 14 H 0.000009 0.002042 -0.000104 -0.000014 0.000001 0.001566 15 H 0.000001 -0.000104 0.002042 0.001566 0.000009 -0.000014 16 H 0.000000 0.000137 -0.001275 0.000009 -0.000047 0.000001 13 14 15 16 1 C 0.001806 0.000257 0.000108 -0.000016 2 C -0.046754 -0.051542 0.001015 0.000618 3 C 0.388483 0.392195 -0.000521 -0.001151 4 C -0.001151 -0.000521 0.392195 0.388483 5 C 0.000618 0.001015 -0.051542 -0.046754 6 C -0.000016 0.000108 0.000257 0.001806 7 H -0.000047 0.000009 0.000001 0.000000 8 H -0.001275 0.002042 -0.000104 0.000137 9 H 0.000137 -0.000104 0.002042 -0.001275 10 H 0.000001 -0.000014 0.001566 0.000009 11 H 0.000000 0.000001 0.000009 -0.000047 12 H 0.000009 0.001566 -0.000014 0.000001 13 H 0.470947 -0.026299 0.000006 -0.000091 14 H -0.026299 0.474703 -0.000143 0.000006 15 H 0.000006 -0.000143 0.474703 -0.026299 16 H -0.000091 0.000006 -0.026299 0.470947 Mulliken atomic charges: 1 1 C -0.368821 2 C -0.342179 3 C -0.368821 4 C -0.368821 5 C -0.342179 6 C -0.368821 7 H 0.213627 8 H 0.239128 9 H 0.239128 10 H 0.206720 11 H 0.213627 12 H 0.206720 13 H 0.213627 14 H 0.206720 15 H 0.206720 16 H 0.213627 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.051525 2 C -0.103051 3 C 0.051525 4 C 0.051525 5 C -0.103051 6 C 0.051525 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): = 608.8475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3804 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0108 YY= -42.7438 ZZ= -37.0093 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9105 YY= -3.8225 ZZ= 1.9120 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2537 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4373 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.8186 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -336.6939 YYYY= -431.8724 ZZZZ= -91.5929 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.5464 XXZZ= -72.7704 YYZZ= -77.6329 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.258112142157D+02 E-N=-9.892364806050D+02 KE= 2.307657202377D+02 Symmetry A1 KE= 7.409458713957D+01 Symmetry A2 KE= 3.947030229124D+01 Symmetry B1 KE= 4.079224408301D+01 Symmetry B2 KE= 7.640858672392D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011910186 0.027329040 0.032650395 2 6 0.041116281 0.131856566 -0.089176885 3 6 -0.031677785 -0.001977904 -0.030779588 4 6 -0.034113156 -0.017746659 -0.021820309 5 6 -0.002205873 -0.148649561 0.070197305 6 6 0.009474815 0.011560285 0.041609674 7 1 0.005516547 -0.013764078 0.015937474 8 1 0.024005666 0.059928930 -0.044185604 9 1 0.003651035 -0.071865038 0.030695317 10 1 -0.004583750 0.014463554 0.001532280 11 1 0.010555184 0.018860536 -0.002598740 12 1 -0.007539199 -0.004672651 0.012404831 13 1 -0.005383201 -0.021092666 0.000075969 14 1 -0.011668817 -0.007449254 0.006395338 15 1 -0.008713368 0.011686951 -0.004477213 16 1 -0.000344564 0.011531948 -0.018460245 ------------------------------------------------------------------- Cartesian Forces: Max 0.148649561 RMS 0.040037361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.098730707 RMS 0.036670684 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 --- 0.04959 0.01772 0.01789 0.01790 0.03149 Eigenvalues --- 0.03216 0.03666 0.03759 0.04949 0.04950 Eigenvalues --- 0.00718 0.04989 0.05078 0.05981 0.07390 Eigenvalues --- 0.07557 0.07663 0.08130 0.08357 0.08810 Eigenvalues --- 0.08822 0.10020 0.10158 0.12572 0.15994 Eigenvalues --- 0.15999 0.17436 0.21944 0.34442 0.34444 Eigenvalues --- 0.34444 0.34444 0.34449 0.34451 0.34451 Eigenvalues --- 0.34451 0.34618 0.34618 0.37788 0.40105 Eigenvalues --- 0.41387 0.420661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05352 0.00453 0.00340 -0.05352 0.00000 R6 R7 R8 R9 R10 1 0.57972 -0.00453 -0.00340 -0.05352 -0.00340 R11 R12 R13 R14 R15 1 -0.00453 0.05352 0.00000 0.00340 0.00453 R16 A1 A2 A3 A4 1 -0.57972 -0.02550 -0.02404 -0.02702 0.00000 A5 A6 A7 A8 A9 1 -0.01052 0.01052 -0.11262 0.02550 0.02404 A10 A11 A12 A13 A14 1 -0.03904 0.00125 0.02702 -0.11262 0.00125 A15 A16 A17 A18 A19 1 -0.03904 0.02404 0.02550 0.02702 0.00000 A20 A21 A22 A23 A24 1 0.01052 -0.01052 -0.02404 -0.02550 -0.02702 A25 A26 A27 A28 A29 1 0.11262 0.03904 -0.00125 0.11262 -0.00125 A30 D1 D2 D3 D4 1 0.03904 0.16777 0.16771 -0.00321 -0.00327 D5 D6 D7 D8 D9 1 0.05532 0.16777 -0.00321 0.05526 0.16771 D10 D11 D12 D13 D14 1 -0.00327 0.00000 -0.01583 -0.00725 0.00725 D15 D16 D17 D18 D19 1 -0.00859 0.00000 0.01583 0.00000 0.00859 D20 D21 D22 D23 D24 1 -0.05532 -0.05526 0.00321 0.00327 -0.16777 D25 D26 D27 D28 D29 1 -0.16771 0.00321 -0.16777 0.00327 -0.16771 D30 D31 D32 D33 D34 1 0.05532 0.05526 0.00000 -0.01583 -0.00725 D35 D36 D37 D38 D39 1 0.00725 -0.00859 0.00000 0.01583 0.00000 D40 D41 D42 1 0.00859 -0.05532 -0.05526 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05352 0.05352 0.00000 0.04959 2 R2 0.00453 0.00453 0.00000 0.01772 3 R3 0.00340 0.00340 -0.03442 0.01789 4 R4 -0.05352 -0.05352 0.00000 0.01790 5 R5 0.00000 0.00000 -0.06929 0.03149 6 R6 0.57972 0.57972 0.00000 0.03216 7 R7 -0.00453 -0.00453 0.00000 0.03666 8 R8 -0.00340 -0.00340 0.06981 0.03759 9 R9 -0.05352 -0.05352 0.00000 0.04949 10 R10 -0.00340 -0.00340 0.00826 0.04950 11 R11 -0.00453 -0.00453 0.00000 0.00718 12 R12 0.05352 0.05352 0.00000 0.04989 13 R13 0.00000 0.00000 0.00000 0.05078 14 R14 0.00340 0.00340 0.00000 0.05981 15 R15 0.00453 0.00453 0.00000 0.07390 16 R16 -0.57972 -0.57972 0.00486 0.07557 17 A1 -0.02550 -0.02550 0.00000 0.07663 18 A2 -0.02404 -0.02404 0.00000 0.08130 19 A3 -0.02702 -0.02702 -0.00616 0.08357 20 A4 0.00000 0.00000 0.00000 0.08810 21 A5 -0.01052 -0.01052 0.00000 0.08822 22 A6 0.01052 0.01052 0.00000 0.10020 23 A7 -0.11262 -0.11262 -0.08356 0.10158 24 A8 0.02550 0.02550 0.00000 0.12572 25 A9 0.02404 0.02404 0.00000 0.15994 26 A10 -0.03904 -0.03904 0.00000 0.15999 27 A11 0.00125 0.00125 0.00000 0.17436 28 A12 0.02702 0.02702 0.06559 0.21944 29 A13 -0.11262 -0.11262 0.00000 0.34442 30 A14 0.00125 0.00125 -0.00472 0.34444 31 A15 -0.03904 -0.03904 -0.01228 0.34444 32 A16 0.02404 0.02404 -0.00190 0.34444 33 A17 0.02550 0.02550 0.00000 0.34449 34 A18 0.02702 0.02702 -0.00725 0.34451 35 A19 0.00000 0.00000 -0.00189 0.34451 36 A20 0.01052 0.01052 -0.01236 0.34451 37 A21 -0.01052 -0.01052 -0.00138 0.34618 38 A22 -0.02404 -0.02404 -0.03061 0.34618 39 A23 -0.02550 -0.02550 0.00000 0.37788 40 A24 -0.02702 -0.02702 0.00000 0.40105 41 A25 0.11262 0.11262 0.00000 0.41387 42 A26 0.03904 0.03904 -0.07736 0.42066 43 A27 -0.00125 -0.00125 0.000001000.00000 44 A28 0.11262 0.11262 0.000001000.00000 45 A29 -0.00125 -0.00125 0.000001000.00000 46 A30 0.03904 0.03904 0.000001000.00000 47 D1 0.16777 0.16777 0.000001000.00000 48 D2 0.16771 0.16771 0.000001000.00000 49 D3 -0.00321 -0.00321 0.000001000.00000 50 D4 -0.00327 -0.00327 0.000001000.00000 51 D5 0.05532 0.05532 0.000001000.00000 52 D6 0.16777 0.16777 0.000001000.00000 53 D7 -0.00321 -0.00321 0.000001000.00000 54 D8 0.05526 0.05526 0.000001000.00000 55 D9 0.16771 0.16771 0.000001000.00000 56 D10 -0.00327 -0.00327 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01583 -0.01583 0.000001000.00000 59 D13 -0.00725 -0.00725 0.000001000.00000 60 D14 0.00725 0.00725 0.000001000.00000 61 D15 -0.00859 -0.00859 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01583 0.01583 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00859 0.00859 0.000001000.00000 66 D20 -0.05532 -0.05532 0.000001000.00000 67 D21 -0.05526 -0.05526 0.000001000.00000 68 D22 0.00321 0.00321 0.000001000.00000 69 D23 0.00327 0.00327 0.000001000.00000 70 D24 -0.16777 -0.16777 0.000001000.00000 71 D25 -0.16771 -0.16771 0.000001000.00000 72 D26 0.00321 0.00321 0.000001000.00000 73 D27 -0.16777 -0.16777 0.000001000.00000 74 D28 0.00327 0.00327 0.000001000.00000 75 D29 -0.16771 -0.16771 0.000001000.00000 76 D30 0.05532 0.05532 0.000001000.00000 77 D31 0.05526 0.05526 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01583 -0.01583 0.000001000.00000 80 D34 -0.00725 -0.00725 0.000001000.00000 81 D35 0.00725 0.00725 0.000001000.00000 82 D36 -0.00859 -0.00859 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01583 0.01583 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00859 0.00859 0.000001000.00000 87 D41 -0.05532 -0.05532 0.000001000.00000 88 D42 -0.05526 -0.05526 0.000001000.00000 RFO step: Lambda0=4.958504784D-02 Lambda=-1.26058739D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.05349910 RMS(Int)= 0.00131887 Iteration 2 RMS(Cart)= 0.00169707 RMS(Int)= 0.00026919 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00026918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68839 -0.07736 0.00000 -0.02630 -0.02667 2.66172 R2 2.06576 -0.01445 0.00000 -0.00576 -0.00576 2.06001 R3 2.06587 -0.01329 0.00000 -0.00530 -0.00530 2.06057 R4 2.68839 -0.07736 0.00000 -0.02704 -0.02667 2.66172 R5 2.06299 -0.04334 0.00000 -0.01730 -0.01730 2.04570 R6 4.67138 0.09873 0.00000 0.11769 0.10972 4.78110 R7 2.06576 -0.01445 0.00000 -0.00582 -0.00576 2.06001 R8 2.06587 -0.01329 0.00000 -0.00535 -0.00530 2.06057 R9 2.68839 -0.07736 0.00000 -0.02704 -0.02667 2.66172 R10 2.06587 -0.01329 0.00000 -0.00535 -0.00530 2.06057 R11 2.06576 -0.01445 0.00000 -0.00582 -0.00576 2.06001 R12 2.68839 -0.07736 0.00000 -0.02630 -0.02667 2.66172 R13 2.06299 -0.04334 0.00000 -0.01730 -0.01730 2.04570 R14 2.06587 -0.01329 0.00000 -0.00530 -0.00530 2.06057 R15 2.06576 -0.01445 0.00000 -0.00576 -0.00576 2.06001 R16 4.67138 0.09873 0.00000 0.10973 0.10972 4.78110 A1 2.11184 -0.00621 0.00000 -0.00489 -0.00539 2.10645 A2 2.08360 -0.00969 0.00000 -0.00679 -0.00609 2.07751 A3 1.97191 0.01253 0.00000 0.00671 0.00655 1.97846 A4 2.18461 0.06033 0.00000 0.02777 0.02815 2.21276 A5 2.04926 -0.03027 0.00000 -0.01406 -0.01432 2.03495 A6 2.04926 -0.03027 0.00000 -0.01392 -0.01432 2.03495 A7 1.40567 0.04564 0.00000 0.03853 0.03955 1.44522 A8 2.11184 -0.00621 0.00000 -0.00454 -0.00539 2.10645 A9 2.08360 -0.00969 0.00000 -0.00646 -0.00609 2.07751 A10 1.81112 0.01285 0.00000 0.00987 0.01073 1.82185 A11 1.95655 -0.05457 0.00000 -0.04218 -0.04216 1.91440 A12 1.97191 0.01253 0.00000 0.00708 0.00655 1.97846 A13 1.40567 0.04564 0.00000 0.03853 0.03955 1.44522 A14 1.95655 -0.05457 0.00000 -0.04218 -0.04216 1.91440 A15 1.81112 0.01285 0.00000 0.00987 0.01073 1.82185 A16 2.08360 -0.00969 0.00000 -0.00646 -0.00609 2.07751 A17 2.11184 -0.00621 0.00000 -0.00454 -0.00539 2.10645 A18 1.97191 0.01253 0.00000 0.00708 0.00655 1.97846 A19 2.18461 0.06033 0.00000 0.02777 0.02815 2.21276 A20 2.04926 -0.03027 0.00000 -0.01392 -0.01432 2.03495 A21 2.04926 -0.03027 0.00000 -0.01406 -0.01432 2.03495 A22 2.08360 -0.00969 0.00000 -0.00679 -0.00609 2.07751 A23 2.11184 -0.00621 0.00000 -0.00489 -0.00539 2.10645 A24 1.97191 0.01253 0.00000 0.00671 0.00655 1.97846 A25 1.40567 0.04564 0.00000 0.04007 0.03955 1.44522 A26 1.81112 0.01285 0.00000 0.01040 0.01073 1.82185 A27 1.95655 -0.05457 0.00000 -0.04220 -0.04216 1.91440 A28 1.40567 0.04564 0.00000 0.04007 0.03955 1.44522 A29 1.95655 -0.05457 0.00000 -0.04220 -0.04216 1.91440 A30 1.81112 0.01285 0.00000 0.01040 0.01073 1.82185 D1 -2.63213 -0.02859 0.00000 -0.03464 -0.03675 -2.66888 D2 0.52020 -0.00480 0.00000 -0.01079 -0.01092 0.50928 D3 -0.02402 -0.03211 0.00000 -0.04327 -0.04516 -0.06918 D4 3.12831 -0.00831 0.00000 -0.01942 -0.01933 3.10898 D5 -1.89787 0.07045 0.00000 0.07109 0.07234 -1.82553 D6 2.63213 0.02859 0.00000 0.03694 0.03675 2.66888 D7 0.02402 0.03211 0.00000 0.04323 0.04516 0.06918 D8 1.23298 0.04666 0.00000 0.04724 0.04650 1.27949 D9 -0.52020 0.00480 0.00000 0.01309 0.01092 -0.50928 D10 -3.12831 0.00831 0.00000 0.01938 0.01933 -3.10898 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05913 0.00501 0.00000 0.00619 0.00589 2.06503 D13 -2.09064 -0.00146 0.00000 -0.00201 -0.00229 -2.09292 D14 2.09064 0.00146 0.00000 0.00201 0.00229 2.09292 D15 -2.13341 0.00647 0.00000 0.00820 0.00818 -2.12524 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.05913 -0.00501 0.00000 -0.00619 -0.00589 -2.06503 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13341 -0.00647 0.00000 -0.00820 -0.00818 2.12524 D20 1.89787 -0.07045 0.00000 -0.07109 -0.07234 1.82553 D21 -1.23298 -0.04666 0.00000 -0.04724 -0.04650 -1.27949 D22 -0.02402 -0.03211 0.00000 -0.04323 -0.04516 -0.06918 D23 3.12831 -0.00831 0.00000 -0.01938 -0.01933 3.10898 D24 -2.63213 -0.02859 0.00000 -0.03694 -0.03675 -2.66888 D25 0.52020 -0.00480 0.00000 -0.01309 -0.01092 0.50928 D26 0.02402 0.03211 0.00000 0.04327 0.04516 0.06918 D27 2.63213 0.02859 0.00000 0.03464 0.03675 2.66888 D28 -3.12831 0.00831 0.00000 0.01942 0.01933 -3.10898 D29 -0.52020 0.00480 0.00000 0.01079 0.01092 -0.50928 D30 1.89787 -0.07045 0.00000 -0.07033 -0.07234 1.82553 D31 -1.23298 -0.04666 0.00000 -0.04648 -0.04650 -1.27949 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.05913 -0.00501 0.00000 -0.00641 -0.00589 -2.06503 D34 2.09064 0.00146 0.00000 0.00191 0.00229 2.09292 D35 -2.09064 -0.00146 0.00000 -0.00191 -0.00229 -2.09292 D36 2.13341 -0.00647 0.00000 -0.00832 -0.00818 2.12524 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.05913 0.00501 0.00000 0.00641 0.00589 2.06503 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.13341 0.00647 0.00000 0.00832 0.00818 -2.12524 D41 -1.89787 0.07045 0.00000 0.07033 0.07234 -1.82553 D42 1.23298 0.04666 0.00000 0.04648 0.04650 1.27949 Item Value Threshold Converged? Maximum Force 0.098731 0.000450 NO RMS Force 0.036671 0.000300 NO Maximum Displacement 0.250523 0.001800 NO RMS Displacement 0.053790 0.001200 NO Predicted change in Energy=-9.181093D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063166 -0.441876 0.082179 2 6 0 0.072336 0.073312 1.386079 3 6 0 1.269906 0.454433 2.022090 4 6 0 0.933188 -1.725781 3.260814 5 6 0 -0.217426 -1.802867 2.452061 6 6 0 -0.399885 -2.622090 1.320903 7 1 0 -0.988142 -0.302843 -0.477665 8 1 0 -0.834615 0.155416 1.971385 9 1 0 -1.034803 -1.140783 2.707842 10 1 0 0.385673 -3.326297 1.045269 11 1 0 -1.396943 -2.949782 1.026237 12 1 0 0.820167 -0.512998 -0.553154 13 1 0 1.267235 1.213589 2.804400 14 1 0 2.203122 0.416850 1.459347 15 1 0 1.768628 -2.396449 3.057770 16 1 0 0.858434 -1.433349 4.308302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408523 0.000000 3 C 2.518671 1.408523 0.000000 4 C 3.569994 2.737231 2.530049 0.000000 5 C 2.737231 2.177229 2.737231 1.408523 0.000000 6 C 2.530049 2.737231 3.569994 2.518671 1.408523 7 H 1.090108 2.177074 3.452683 4.437622 3.380439 8 H 2.126262 1.082536 2.126262 2.885594 2.108754 9 H 2.885594 2.108754 2.885594 2.126262 1.082536 10 H 3.073904 3.430988 4.003744 2.787484 2.159545 11 H 2.993292 3.380439 4.437622 3.452683 2.177074 12 H 1.090405 2.159545 2.787484 4.003744 3.430988 13 H 3.452683 2.177074 1.090108 2.993292 3.380439 14 H 2.787484 2.159545 1.090405 3.073904 3.430988 15 H 4.003744 3.430988 3.073904 1.090405 2.159545 16 H 4.437622 3.380439 2.993292 1.090108 2.177074 6 7 8 9 10 6 C 0.000000 7 H 2.993292 0.000000 8 H 2.885594 2.496281 0.000000 9 H 2.126262 3.294203 1.504186 0.000000 10 H 1.090405 3.653487 3.803830 3.091662 0.000000 11 H 1.090108 3.071665 3.294203 2.496281 1.822045 12 H 3.073904 1.822045 3.091662 3.803830 3.264719 13 H 4.437622 4.261250 2.496281 3.294203 4.947956 14 H 4.003744 3.801861 3.091662 3.803830 4.181595 15 H 2.787484 4.947956 3.803830 3.091662 2.612919 16 H 3.452683 5.252939 3.294203 2.496281 3.801861 11 12 13 14 15 11 H 0.000000 12 H 3.653487 0.000000 13 H 5.252939 3.801861 0.000000 14 H 4.947956 2.612919 1.822045 0.000000 15 H 3.801861 4.181595 3.653487 3.264719 0.000000 16 H 4.261250 4.947956 3.071665 3.653487 1.822045 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 1.259336 1.265025 0.191774 2 6 0 0.000000 1.088615 -0.413940 3 6 0 -1.259336 1.265025 0.191774 4 6 0 -1.259336 -1.265025 0.191774 5 6 0 0.000000 -1.088615 -0.413940 6 6 0 1.259336 -1.265025 0.191774 7 1 0 2.130625 1.535832 -0.404762 8 1 0 0.000000 0.752093 -1.442841 9 1 0 0.000000 -0.752093 -1.442841 10 1 0 1.306459 -1.632360 1.217360 11 1 0 2.130625 -1.535832 -0.404762 12 1 0 1.306459 1.632360 1.217360 13 1 0 -2.130625 1.535832 -0.404762 14 1 0 -1.306459 1.632360 1.217360 15 1 0 -1.306459 -1.632360 1.217360 16 1 0 -2.130625 -1.535832 -0.404762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2824208 3.5254036 2.2170393 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4996446545 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) (B1) (A2) (A1) (A2) (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= 4895732. SCF Done: E(RHF) = -231.485428099 A.U. after 11 cycles Convg = 0.2957D-08 -V/T = 2.0033 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013148099 0.018446632 0.026338974 2 6 0.027072679 0.081392038 -0.056209932 3 6 -0.022641647 -0.005617073 -0.025742894 4 6 -0.023906015 -0.013803719 -0.021091516 5 6 0.000119374 -0.093127612 0.042946290 6 6 0.011883730 0.010259986 0.030990352 7 1 0.004133847 -0.013494974 0.014315161 8 1 0.011413088 0.027823076 -0.020698140 9 1 0.001929589 -0.033581523 0.014189897 10 1 -0.004432822 0.011857171 0.000403655 11 1 0.008948321 0.017678205 -0.003396395 12 1 -0.006942873 -0.004395132 0.009637670 13 1 -0.004769906 -0.019481529 0.001358263 14 1 -0.009255042 -0.005949749 0.006272962 15 1 -0.006744990 0.010302555 -0.002961053 16 1 0.000044568 0.011691650 -0.016353294 ------------------------------------------------------------------- Cartesian Forces: Max 0.093127612 RMS 0.025325213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053475292 RMS 0.020360402 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 --- 0.04975 0.01784 0.01810 0.01977 0.03144 Eigenvalues --- 0.03231 0.03970 0.00675 0.05149 0.05213 Eigenvalues --- 0.05218 0.05324 0.05998 0.07024 0.07330 Eigenvalues --- 0.07729 0.07777 0.07976 0.08374 0.08491 Eigenvalues --- 0.08580 0.10149 0.12285 0.15985 0.15990 Eigenvalues --- 0.16585 0.17621 0.32916 0.34433 0.34442 Eigenvalues --- 0.34444 0.34444 0.34448 0.34449 0.34451 Eigenvalues --- 0.34451 0.34618 0.37994 0.40199 0.40202 Eigenvalues --- 0.41485 0.631231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05354 0.00453 0.00340 -0.05354 0.00000 R6 R7 R8 R9 R10 1 0.58062 -0.00453 -0.00340 -0.05354 -0.00340 R11 R12 R13 R14 R15 1 -0.00453 0.05354 0.00000 0.00340 0.00453 R16 A1 A2 A3 A4 1 -0.58062 -0.02886 -0.02270 -0.02701 0.00000 A5 A6 A7 A8 A9 1 -0.01042 0.01042 -0.11247 0.02886 0.02270 A10 A11 A12 A13 A14 1 -0.04077 0.00171 0.02701 -0.11247 0.00171 A15 A16 A17 A18 A19 1 -0.04077 0.02270 0.02886 0.02701 0.00000 A20 A21 A22 A23 A24 1 0.01042 -0.01042 -0.02270 -0.02886 -0.02701 A25 A26 A27 A28 A29 1 0.11247 0.04077 -0.00171 0.11247 -0.00171 A30 D1 D2 D3 D4 1 0.04077 0.16711 0.16692 -0.00339 -0.00358 D5 D6 D7 D8 D9 1 0.05453 0.16711 -0.00339 0.05434 0.16692 D10 D11 D12 D13 D14 1 -0.00358 0.00000 -0.01384 -0.00460 0.00460 D15 D16 D17 D18 D19 1 -0.00924 0.00000 0.01384 0.00000 0.00924 D20 D21 D22 D23 D24 1 -0.05453 -0.05434 0.00339 0.00358 -0.16711 D25 D26 D27 D28 D29 1 -0.16692 0.00339 -0.16711 0.00358 -0.16692 D30 D31 D32 D33 D34 1 0.05453 0.05434 0.00000 -0.01384 -0.00460 D35 D36 D37 D38 D39 1 0.00460 -0.00924 0.00000 0.01384 0.00000 D40 D41 D42 1 0.00924 -0.05453 -0.05434 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05354 0.05354 0.00000 0.04975 2 R2 0.00453 0.00453 0.00000 0.01784 3 R3 0.00340 0.00340 0.00000 0.01810 4 R4 -0.05354 -0.05354 0.00256 0.01977 5 R5 0.00000 0.00000 0.00000 0.03144 6 R6 0.58062 0.58062 -0.01483 0.03231 7 R7 -0.00453 -0.00453 0.00000 0.03970 8 R8 -0.00340 -0.00340 0.00000 0.00675 9 R9 -0.05354 -0.05354 0.01382 0.05149 10 R10 -0.00340 -0.00340 0.00000 0.05213 11 R11 -0.00453 -0.00453 0.00000 0.05218 12 R12 0.05354 0.05354 0.00000 0.05324 13 R13 0.00000 0.00000 0.00000 0.05998 14 R14 0.00340 0.00340 0.00516 0.07024 15 R15 0.00453 0.00453 0.00000 0.07330 16 R16 -0.58062 -0.58062 -0.00339 0.07729 17 A1 -0.02886 -0.02886 0.00000 0.07777 18 A2 -0.02270 -0.02270 0.00000 0.07976 19 A3 -0.02701 -0.02701 0.01133 0.08374 20 A4 0.00000 0.00000 0.00000 0.08491 21 A5 -0.01042 -0.01042 0.00000 0.08580 22 A6 0.01042 0.01042 0.00000 0.10149 23 A7 -0.11247 -0.11247 0.00000 0.12285 24 A8 0.02886 0.02886 0.00000 0.15985 25 A9 0.02270 0.02270 0.00000 0.15990 26 A10 -0.04077 -0.04077 -0.02344 0.16585 27 A11 0.00171 0.00171 0.00000 0.17621 28 A12 0.02701 0.02701 0.00399 0.32916 29 A13 -0.11247 -0.11247 -0.01587 0.34433 30 A14 0.00171 0.00171 0.00000 0.34442 31 A15 -0.04077 -0.04077 0.00000 0.34444 32 A16 0.02270 0.02270 0.00000 0.34444 33 A17 0.02886 0.02886 -0.00338 0.34448 34 A18 0.02701 0.02701 0.00000 0.34449 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.01042 0.01042 0.00000 0.34451 37 A21 -0.01042 -0.01042 0.00000 0.34618 38 A22 -0.02270 -0.02270 0.00000 0.37994 39 A23 -0.02886 -0.02886 -0.02322 0.40199 40 A24 -0.02701 -0.02701 0.00000 0.40202 41 A25 0.11247 0.11247 0.00000 0.41485 42 A26 0.04077 0.04077 0.08466 0.63123 43 A27 -0.00171 -0.00171 0.000001000.00000 44 A28 0.11247 0.11247 0.000001000.00000 45 A29 -0.00171 -0.00171 0.000001000.00000 46 A30 0.04077 0.04077 0.000001000.00000 47 D1 0.16711 0.16711 0.000001000.00000 48 D2 0.16692 0.16692 0.000001000.00000 49 D3 -0.00339 -0.00339 0.000001000.00000 50 D4 -0.00358 -0.00358 0.000001000.00000 51 D5 0.05453 0.05453 0.000001000.00000 52 D6 0.16711 0.16711 0.000001000.00000 53 D7 -0.00339 -0.00339 0.000001000.00000 54 D8 0.05434 0.05434 0.000001000.00000 55 D9 0.16692 0.16692 0.000001000.00000 56 D10 -0.00358 -0.00358 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01384 -0.01384 0.000001000.00000 59 D13 -0.00460 -0.00460 0.000001000.00000 60 D14 0.00460 0.00460 0.000001000.00000 61 D15 -0.00924 -0.00924 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01384 0.01384 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00924 0.00924 0.000001000.00000 66 D20 -0.05453 -0.05453 0.000001000.00000 67 D21 -0.05434 -0.05434 0.000001000.00000 68 D22 0.00339 0.00339 0.000001000.00000 69 D23 0.00358 0.00358 0.000001000.00000 70 D24 -0.16711 -0.16711 0.000001000.00000 71 D25 -0.16692 -0.16692 0.000001000.00000 72 D26 0.00339 0.00339 0.000001000.00000 73 D27 -0.16711 -0.16711 0.000001000.00000 74 D28 0.00358 0.00358 0.000001000.00000 75 D29 -0.16692 -0.16692 0.000001000.00000 76 D30 0.05453 0.05453 0.000001000.00000 77 D31 0.05434 0.05434 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01384 -0.01384 0.000001000.00000 80 D34 -0.00460 -0.00460 0.000001000.00000 81 D35 0.00460 0.00460 0.000001000.00000 82 D36 -0.00924 -0.00924 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01384 0.01384 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00924 0.00924 0.000001000.00000 87 D41 -0.05453 -0.05453 0.000001000.00000 88 D42 -0.05434 -0.05434 0.000001000.00000 RFO step: Lambda0=4.975074977D-02 Lambda=-2.40293955D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.03832314 RMS(Int)= 0.00113248 Iteration 2 RMS(Cart)= 0.00120455 RMS(Int)= 0.00047341 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00047341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66172 -0.05348 0.00000 -0.03446 -0.03475 2.62698 R2 2.06001 -0.01258 0.00000 -0.01315 -0.01315 2.04686 R3 2.06057 -0.01095 0.00000 -0.01081 -0.01081 2.04976 R4 2.66172 -0.05348 0.00000 -0.03511 -0.03475 2.62698 R5 2.04570 -0.01864 0.00000 0.00043 0.00043 2.04613 R6 4.78110 0.04568 0.00000 -0.00946 -0.01647 4.76463 R7 2.06001 -0.01258 0.00000 -0.01320 -0.01315 2.04686 R8 2.06057 -0.01095 0.00000 -0.01085 -0.01081 2.04976 R9 2.66172 -0.05348 0.00000 -0.03511 -0.03475 2.62698 R10 2.06057 -0.01095 0.00000 -0.01085 -0.01081 2.04976 R11 2.06001 -0.01258 0.00000 -0.01320 -0.01315 2.04686 R12 2.66172 -0.05348 0.00000 -0.03446 -0.03475 2.62698 R13 2.04570 -0.01864 0.00000 0.00043 0.00043 2.04613 R14 2.06057 -0.01095 0.00000 -0.01081 -0.01081 2.04976 R15 2.06001 -0.01258 0.00000 -0.01315 -0.01315 2.04686 R16 4.78110 0.04568 0.00000 -0.01648 -0.01647 4.76463 A1 2.10645 -0.00349 0.00000 0.00079 0.00080 2.10725 A2 2.07751 -0.00356 0.00000 0.00283 0.00297 2.08047 A3 1.97846 0.00814 0.00000 0.01423 0.01340 1.99186 A4 2.21276 0.02007 0.00000 -0.02960 -0.03034 2.18241 A5 2.03495 -0.01028 0.00000 0.01372 0.01311 2.04805 A6 2.03495 -0.01028 0.00000 0.01385 0.01311 2.04805 A7 1.44522 0.02215 0.00000 0.02895 0.03163 1.47686 A8 2.10645 -0.00349 0.00000 0.00114 0.00080 2.10725 A9 2.07751 -0.00356 0.00000 0.00311 0.00297 2.08047 A10 1.82185 0.00415 0.00000 -0.03090 -0.03125 1.79059 A11 1.91440 -0.02986 0.00000 -0.03494 -0.03545 1.87895 A12 1.97846 0.00814 0.00000 0.01456 0.01340 1.99186 A13 1.44522 0.02215 0.00000 0.02895 0.03163 1.47686 A14 1.91440 -0.02986 0.00000 -0.03494 -0.03545 1.87895 A15 1.82185 0.00415 0.00000 -0.03090 -0.03125 1.79059 A16 2.07751 -0.00356 0.00000 0.00311 0.00297 2.08047 A17 2.10645 -0.00349 0.00000 0.00114 0.00080 2.10725 A18 1.97846 0.00814 0.00000 0.01456 0.01340 1.99186 A19 2.21276 0.02007 0.00000 -0.02960 -0.03034 2.18241 A20 2.03495 -0.01028 0.00000 0.01385 0.01311 2.04805 A21 2.03495 -0.01028 0.00000 0.01372 0.01311 2.04805 A22 2.07751 -0.00356 0.00000 0.00283 0.00297 2.08047 A23 2.10645 -0.00349 0.00000 0.00079 0.00080 2.10725 A24 1.97846 0.00814 0.00000 0.01423 0.01340 1.99186 A25 1.44522 0.02215 0.00000 0.03031 0.03163 1.47686 A26 1.82185 0.00415 0.00000 -0.03041 -0.03125 1.79059 A27 1.91440 -0.02986 0.00000 -0.03497 -0.03545 1.87895 A28 1.44522 0.02215 0.00000 0.03031 0.03163 1.47686 A29 1.91440 -0.02986 0.00000 -0.03497 -0.03545 1.87895 A30 1.82185 0.00415 0.00000 -0.03041 -0.03125 1.79059 D1 -2.66888 -0.02222 0.00000 -0.08916 -0.09045 -2.75933 D2 0.50928 -0.00529 0.00000 -0.02031 -0.02027 0.48901 D3 -0.06918 -0.01754 0.00000 -0.04796 -0.04952 -0.11870 D4 3.10898 -0.00061 0.00000 0.02089 0.02066 3.12965 D5 -1.82553 0.03989 0.00000 0.07204 0.07258 -1.75296 D6 2.66888 0.02222 0.00000 0.09118 0.09045 2.75933 D7 0.06918 0.01754 0.00000 0.04792 0.04952 0.11870 D8 1.27949 0.02296 0.00000 0.00319 0.00239 1.28188 D9 -0.50928 0.00529 0.00000 0.02233 0.02027 -0.48901 D10 -3.10898 0.00061 0.00000 -0.02093 -0.02066 -3.12965 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06503 0.00223 0.00000 0.01137 0.01132 2.07635 D13 -2.09292 -0.00135 0.00000 -0.00758 -0.00721 -2.10013 D14 2.09292 0.00135 0.00000 0.00758 0.00721 2.10013 D15 -2.12524 0.00358 0.00000 0.01896 0.01853 -2.10670 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06503 -0.00223 0.00000 -0.01137 -0.01132 -2.07635 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12524 -0.00358 0.00000 -0.01896 -0.01853 2.10670 D20 1.82553 -0.03989 0.00000 -0.07204 -0.07258 1.75296 D21 -1.27949 -0.02296 0.00000 -0.00319 -0.00239 -1.28188 D22 -0.06918 -0.01754 0.00000 -0.04792 -0.04952 -0.11870 D23 3.10898 -0.00061 0.00000 0.02093 0.02066 3.12965 D24 -2.66888 -0.02222 0.00000 -0.09118 -0.09045 -2.75933 D25 0.50928 -0.00529 0.00000 -0.02233 -0.02027 0.48901 D26 0.06918 0.01754 0.00000 0.04796 0.04952 0.11870 D27 2.66888 0.02222 0.00000 0.08916 0.09045 2.75933 D28 -3.10898 0.00061 0.00000 -0.02089 -0.02066 -3.12965 D29 -0.50928 0.00529 0.00000 0.02031 0.02027 -0.48901 D30 1.82553 -0.03989 0.00000 -0.07138 -0.07258 1.75296 D31 -1.27949 -0.02296 0.00000 -0.00254 -0.00239 -1.28188 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06503 -0.00223 0.00000 -0.01154 -0.01132 -2.07635 D34 2.09292 0.00135 0.00000 0.00753 0.00721 2.10013 D35 -2.09292 -0.00135 0.00000 -0.00753 -0.00721 -2.10013 D36 2.12524 -0.00358 0.00000 -0.01907 -0.01853 2.10670 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06503 0.00223 0.00000 0.01154 0.01132 2.07635 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12524 0.00358 0.00000 0.01907 0.01853 -2.10670 D41 -1.82553 0.03989 0.00000 0.07138 0.07258 -1.75296 D42 1.27949 0.02296 0.00000 0.00254 0.00239 1.28188 Item Value Threshold Converged? Maximum Force 0.053475 0.000450 NO RMS Force 0.020360 0.000300 NO Maximum Displacement 0.116034 0.001800 NO RMS Displacement 0.039129 0.001200 NO Predicted change in Energy=-3.048005D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051565 -0.435681 0.105139 2 6 0 0.057580 0.117968 1.375587 3 6 0 1.253954 0.442102 2.004954 4 6 0 0.918396 -1.730600 3.239410 5 6 0 -0.243269 -1.830001 2.482357 6 6 0 -0.387123 -2.608382 1.339596 7 1 0 -0.969375 -0.342346 -0.462427 8 1 0 -0.851845 0.216818 1.954855 9 1 0 -1.067661 -1.180568 2.748804 10 1 0 0.415774 -3.278152 1.050961 11 1 0 -1.367794 -2.922064 1.003282 12 1 0 0.838900 -0.538456 -0.505642 13 1 0 1.277945 1.168669 2.807913 14 1 0 2.182214 0.364738 1.449171 15 1 0 1.759087 -2.374958 3.005774 16 1 0 0.879526 -1.411049 4.273622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390135 0.000000 3 C 2.466613 1.390135 0.000000 4 C 3.527222 2.762615 2.521332 0.000000 5 C 2.762615 2.260539 2.762615 1.390135 0.000000 6 C 2.521332 2.762615 3.527222 2.466613 1.390135 7 H 1.083152 2.155184 3.412700 4.381155 3.378179 8 H 2.118408 1.082764 2.118408 2.928527 2.199566 9 H 2.928527 2.199566 2.928527 2.118408 1.082764 10 H 3.031935 3.430353 3.931023 2.727060 2.140181 11 H 2.953171 3.378179 4.381155 3.412700 2.155184 12 H 1.084687 2.140181 2.727060 3.931023 3.430353 13 H 3.412700 2.155184 1.083152 2.953171 3.378179 14 H 2.727060 2.140181 1.084687 3.031935 3.430353 15 H 3.931023 3.430353 3.031935 1.084687 2.140181 16 H 4.381155 3.378179 2.953171 1.083152 2.155184 6 7 8 9 10 6 C 0.000000 7 H 2.953171 0.000000 8 H 2.928527 2.483894 0.000000 9 H 2.118408 3.320282 1.621610 0.000000 10 H 1.084687 3.581611 3.826056 3.079465 0.000000 11 H 1.083152 2.993657 3.320282 2.483894 1.819392 12 H 3.031935 1.819392 3.079465 3.826056 3.179306 13 H 4.381155 4.246026 2.483894 3.320282 4.858440 14 H 3.931023 3.753223 3.079465 3.826056 4.068111 15 H 2.727060 4.858440 3.826056 3.079465 2.538020 16 H 3.412700 5.195259 3.320282 2.483894 3.753223 11 12 13 14 15 11 H 0.000000 12 H 3.581611 0.000000 13 H 5.195259 3.753223 0.000000 14 H 4.858440 2.538020 1.819392 0.000000 15 H 3.753223 4.068111 3.581611 3.179306 0.000000 16 H 4.246026 4.858440 2.993657 3.581611 1.819392 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 1.233306 1.260666 0.195937 2 6 0 0.000000 1.130269 -0.432098 3 6 0 -1.233306 1.260666 0.195937 4 6 0 -1.233306 -1.260666 0.195937 5 6 0 0.000000 -1.130269 -0.432098 6 6 0 1.233306 -1.260666 0.195937 7 1 0 2.123013 1.496828 -0.374911 8 1 0 0.000000 0.810805 -1.466661 9 1 0 0.000000 -0.810805 -1.466661 10 1 0 1.269010 -1.589653 1.228913 11 1 0 2.123013 -1.496828 -0.374911 12 1 0 1.269010 1.589653 1.228913 13 1 0 -2.123013 1.496828 -0.374911 14 1 0 -1.269010 1.589653 1.228913 15 1 0 -1.269010 -1.589653 1.228913 16 1 0 -2.123013 -1.496828 -0.374911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3952283 3.4901494 2.2445152 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6175399813 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.517572292 A.U. after 10 cycles Convg = 0.6284D-08 -V/T = 2.0025 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005593074 0.008986712 0.016339123 2 6 0.019780275 0.059621567 -0.041139976 3 6 -0.014247297 -0.004353221 -0.012532934 4 6 -0.014377391 -0.005195568 -0.012054341 5 6 0.000042735 -0.068176802 0.031470779 6 6 0.005462980 0.008144366 0.016817716 7 1 0.001617889 -0.011145431 0.010283076 8 1 0.009497058 0.021530188 -0.016473936 9 1 0.002075339 -0.026524615 0.010829194 10 1 -0.002836872 0.008389276 -0.000250812 11 1 0.005457109 0.013713090 -0.003840703 12 1 -0.004693317 -0.003630996 0.006578705 13 1 -0.003473939 -0.014568988 0.002873359 14 1 -0.006059685 -0.004549691 0.004590342 15 1 -0.004203240 0.007470581 -0.002239174 16 1 0.000365281 0.010289532 -0.011250420 ------------------------------------------------------------------- Cartesian Forces: Max 0.068176802 RMS 0.018078283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031739664 RMS 0.014489279 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 --- 0.04942 0.00938 0.01780 0.01864 0.02231 Eigenvalues --- 0.03218 0.04074 0.00648 0.05013 0.05401 Eigenvalues --- 0.05420 0.05550 0.06010 0.07355 0.07410 Eigenvalues --- 0.07745 0.07898 0.07900 0.08127 0.08337 Eigenvalues --- 0.08435 0.10183 0.12222 0.15472 0.15904 Eigenvalues --- 0.15907 0.17474 0.32802 0.34438 0.34442 Eigenvalues --- 0.34444 0.34444 0.34449 0.34451 0.34451 Eigenvalues --- 0.34492 0.34618 0.38066 0.40024 0.40105 Eigenvalues --- 0.41545 0.604561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05330 0.00453 0.00340 -0.05330 0.00000 R6 R7 R8 R9 R10 1 0.57899 -0.00453 -0.00340 -0.05330 -0.00340 R11 R12 R13 R14 R15 1 -0.00453 0.05330 0.00000 0.00340 0.00453 R16 A1 A2 A3 A4 1 -0.57899 -0.02737 -0.02053 -0.02507 0.00000 A5 A6 A7 A8 A9 1 -0.01036 0.01036 -0.11260 0.02737 0.02053 A10 A11 A12 A13 A14 1 -0.03895 0.00040 0.02507 -0.11260 0.00040 A15 A16 A17 A18 A19 1 -0.03895 0.02053 0.02737 0.02507 0.00000 A20 A21 A22 A23 A24 1 0.01036 -0.01036 -0.02053 -0.02737 -0.02507 A25 A26 A27 A28 A29 1 0.11260 0.03895 -0.00040 0.11260 -0.00040 A30 D1 D2 D3 D4 1 0.03895 0.16841 0.16784 -0.00302 -0.00359 D5 D6 D7 D8 D9 1 0.05759 0.16841 -0.00302 0.05702 0.16784 D10 D11 D12 D13 D14 1 -0.00359 0.00000 -0.01348 -0.00427 0.00427 D15 D16 D17 D18 D19 1 -0.00920 0.00000 0.01348 0.00000 0.00920 D20 D21 D22 D23 D24 1 -0.05759 -0.05702 0.00302 0.00359 -0.16841 D25 D26 D27 D28 D29 1 -0.16784 0.00302 -0.16841 0.00359 -0.16784 D30 D31 D32 D33 D34 1 0.05759 0.05702 0.00000 -0.01348 -0.00427 D35 D36 D37 D38 D39 1 0.00427 -0.00920 0.00000 0.01348 0.00000 D40 D41 D42 1 0.00920 -0.05759 -0.05702 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05330 0.05330 0.00000 0.04942 2 R2 0.00453 0.00453 -0.02179 0.00938 3 R3 0.00340 0.00340 0.00000 0.01780 4 R4 -0.05330 -0.05330 0.00000 0.01864 5 R5 0.00000 0.00000 0.00771 0.02231 6 R6 0.57899 0.57899 0.00000 0.03218 7 R7 -0.00453 -0.00453 0.00000 0.04074 8 R8 -0.00340 -0.00340 0.00000 0.00648 9 R9 -0.05330 -0.05330 0.01008 0.05013 10 R10 -0.00340 -0.00340 0.00000 0.05401 11 R11 -0.00453 -0.00453 0.00000 0.05420 12 R12 0.05330 0.05330 0.00000 0.05550 13 R13 0.00000 0.00000 0.00000 0.06010 14 R14 0.00340 0.00340 0.00000 0.07355 15 R15 0.00453 0.00453 0.00285 0.07410 16 R16 -0.57899 -0.57899 -0.00592 0.07745 17 A1 -0.02737 -0.02737 0.00000 0.07898 18 A2 -0.02053 -0.02053 0.00000 0.07900 19 A3 -0.02507 -0.02507 0.00617 0.08127 20 A4 0.00000 0.00000 0.00000 0.08337 21 A5 -0.01036 -0.01036 0.00000 0.08435 22 A6 0.01036 0.01036 0.00000 0.10183 23 A7 -0.11260 -0.11260 0.00000 0.12222 24 A8 0.02737 0.02737 -0.01772 0.15472 25 A9 0.02053 0.02053 0.00000 0.15904 26 A10 -0.03895 -0.03895 0.00000 0.15907 27 A11 0.00040 0.00040 0.00000 0.17474 28 A12 0.02507 0.02507 0.00366 0.32802 29 A13 -0.11260 -0.11260 -0.00383 0.34438 30 A14 0.00040 0.00040 0.00000 0.34442 31 A15 -0.03895 -0.03895 0.00000 0.34444 32 A16 0.02053 0.02053 0.00000 0.34444 33 A17 0.02737 0.02737 0.00000 0.34449 34 A18 0.02507 0.02507 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.01036 0.01036 -0.00900 0.34492 37 A21 -0.01036 -0.01036 0.00000 0.34618 38 A22 -0.02053 -0.02053 0.00000 0.38066 39 A23 -0.02737 -0.02737 -0.00745 0.40024 40 A24 -0.02507 -0.02507 0.00000 0.40105 41 A25 0.11260 0.11260 0.00000 0.41545 42 A26 0.03895 0.03895 0.05851 0.60456 43 A27 -0.00040 -0.00040 0.000001000.00000 44 A28 0.11260 0.11260 0.000001000.00000 45 A29 -0.00040 -0.00040 0.000001000.00000 46 A30 0.03895 0.03895 0.000001000.00000 47 D1 0.16841 0.16841 0.000001000.00000 48 D2 0.16784 0.16784 0.000001000.00000 49 D3 -0.00302 -0.00302 0.000001000.00000 50 D4 -0.00359 -0.00359 0.000001000.00000 51 D5 0.05759 0.05759 0.000001000.00000 52 D6 0.16841 0.16841 0.000001000.00000 53 D7 -0.00302 -0.00302 0.000001000.00000 54 D8 0.05702 0.05702 0.000001000.00000 55 D9 0.16784 0.16784 0.000001000.00000 56 D10 -0.00359 -0.00359 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01348 -0.01348 0.000001000.00000 59 D13 -0.00427 -0.00427 0.000001000.00000 60 D14 0.00427 0.00427 0.000001000.00000 61 D15 -0.00920 -0.00920 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01348 0.01348 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00920 0.00920 0.000001000.00000 66 D20 -0.05759 -0.05759 0.000001000.00000 67 D21 -0.05702 -0.05702 0.000001000.00000 68 D22 0.00302 0.00302 0.000001000.00000 69 D23 0.00359 0.00359 0.000001000.00000 70 D24 -0.16841 -0.16841 0.000001000.00000 71 D25 -0.16784 -0.16784 0.000001000.00000 72 D26 0.00302 0.00302 0.000001000.00000 73 D27 -0.16841 -0.16841 0.000001000.00000 74 D28 0.00359 0.00359 0.000001000.00000 75 D29 -0.16784 -0.16784 0.000001000.00000 76 D30 0.05759 0.05759 0.000001000.00000 77 D31 0.05702 0.05702 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01348 -0.01348 0.000001000.00000 80 D34 -0.00427 -0.00427 0.000001000.00000 81 D35 0.00427 0.00427 0.000001000.00000 82 D36 -0.00920 -0.00920 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01348 0.01348 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00920 0.00920 0.000001000.00000 87 D41 -0.05759 -0.05759 0.000001000.00000 88 D42 -0.05702 -0.05702 0.000001000.00000 RFO step: Lambda0=4.941750850D-02 Lambda=-2.48742278D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.04211589 RMS(Int)= 0.00131505 Iteration 2 RMS(Cart)= 0.00146078 RMS(Int)= 0.00045080 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00045079 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62698 -0.03106 0.00000 -0.00155 -0.00164 2.62534 R2 2.04686 -0.00772 0.00000 -0.00395 -0.00395 2.04292 R3 2.04976 -0.00721 0.00000 -0.00457 -0.00457 2.04519 R4 2.62698 -0.03106 0.00000 -0.00177 -0.00164 2.62534 R5 2.04613 -0.01482 0.00000 -0.00310 -0.00310 2.04302 R6 4.76463 0.03011 0.00000 -0.06892 -0.07132 4.69331 R7 2.04686 -0.00772 0.00000 -0.00396 -0.00395 2.04292 R8 2.04976 -0.00721 0.00000 -0.00458 -0.00457 2.04519 R9 2.62698 -0.03106 0.00000 -0.00177 -0.00164 2.62534 R10 2.04976 -0.00721 0.00000 -0.00458 -0.00457 2.04519 R11 2.04686 -0.00772 0.00000 -0.00396 -0.00395 2.04292 R12 2.62698 -0.03106 0.00000 -0.00155 -0.00164 2.62534 R13 2.04613 -0.01482 0.00000 -0.00310 -0.00310 2.04302 R14 2.04976 -0.00721 0.00000 -0.00457 -0.00457 2.04519 R15 2.04686 -0.00772 0.00000 -0.00395 -0.00395 2.04292 R16 4.76463 0.03011 0.00000 -0.07132 -0.07132 4.69331 A1 2.10725 -0.00205 0.00000 0.00567 0.00571 2.11296 A2 2.08047 -0.00240 0.00000 0.00006 0.00027 2.08074 A3 1.99186 0.00578 0.00000 0.00814 0.00735 1.99921 A4 2.18241 0.01360 0.00000 -0.02687 -0.02739 2.15502 A5 2.04805 -0.00738 0.00000 0.01109 0.01074 2.05880 A6 2.04805 -0.00738 0.00000 0.01113 0.01074 2.05880 A7 1.47686 0.01764 0.00000 0.03383 0.03557 1.51243 A8 2.10725 -0.00205 0.00000 0.00579 0.00571 2.11296 A9 2.08047 -0.00240 0.00000 0.00015 0.00027 2.08074 A10 1.79059 0.00260 0.00000 -0.02425 -0.02499 1.76561 A11 1.87895 -0.02402 0.00000 -0.03906 -0.03951 1.83944 A12 1.99186 0.00578 0.00000 0.00824 0.00735 1.99921 A13 1.47686 0.01764 0.00000 0.03383 0.03557 1.51243 A14 1.87895 -0.02402 0.00000 -0.03906 -0.03951 1.83944 A15 1.79059 0.00260 0.00000 -0.02425 -0.02499 1.76561 A16 2.08047 -0.00240 0.00000 0.00015 0.00027 2.08074 A17 2.10725 -0.00205 0.00000 0.00579 0.00571 2.11296 A18 1.99186 0.00578 0.00000 0.00824 0.00735 1.99921 A19 2.18241 0.01360 0.00000 -0.02687 -0.02739 2.15502 A20 2.04805 -0.00738 0.00000 0.01113 0.01074 2.05880 A21 2.04805 -0.00738 0.00000 0.01109 0.01074 2.05880 A22 2.08047 -0.00240 0.00000 0.00006 0.00027 2.08074 A23 2.10725 -0.00205 0.00000 0.00567 0.00571 2.11296 A24 1.99186 0.00578 0.00000 0.00814 0.00735 1.99921 A25 1.47686 0.01764 0.00000 0.03430 0.03557 1.51243 A26 1.79059 0.00260 0.00000 -0.02409 -0.02499 1.76561 A27 1.87895 -0.02402 0.00000 -0.03907 -0.03951 1.83944 A28 1.47686 0.01764 0.00000 0.03430 0.03557 1.51243 A29 1.87895 -0.02402 0.00000 -0.03907 -0.03951 1.83944 A30 1.79059 0.00260 0.00000 -0.02409 -0.02499 1.76561 D1 -2.75933 -0.01840 0.00000 -0.08085 -0.08100 -2.84033 D2 0.48901 -0.00466 0.00000 -0.02874 -0.02863 0.46038 D3 -0.11870 -0.01380 0.00000 -0.04734 -0.04782 -0.16652 D4 3.12965 -0.00006 0.00000 0.00477 0.00454 3.13418 D5 -1.75296 0.03174 0.00000 0.07335 0.07326 -1.67970 D6 2.75933 0.01840 0.00000 0.08155 0.08100 2.84033 D7 0.11870 0.01380 0.00000 0.04733 0.04782 0.16652 D8 1.28188 0.01800 0.00000 0.02124 0.02090 1.30278 D9 -0.48901 0.00466 0.00000 0.02943 0.02863 -0.46038 D10 -3.12965 0.00006 0.00000 -0.00479 -0.00454 -3.13418 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07635 0.00133 0.00000 0.00802 0.00776 2.08411 D13 -2.10013 -0.00155 0.00000 -0.01230 -0.01203 -2.11216 D14 2.10013 0.00155 0.00000 0.01230 0.01203 2.11216 D15 -2.10670 0.00287 0.00000 0.02032 0.01979 -2.08692 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07635 -0.00133 0.00000 -0.00802 -0.00776 -2.08411 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.10670 -0.00287 0.00000 -0.02032 -0.01979 2.08692 D20 1.75296 -0.03174 0.00000 -0.07335 -0.07326 1.67970 D21 -1.28188 -0.01800 0.00000 -0.02124 -0.02090 -1.30278 D22 -0.11870 -0.01380 0.00000 -0.04733 -0.04782 -0.16652 D23 3.12965 -0.00006 0.00000 0.00479 0.00454 3.13418 D24 -2.75933 -0.01840 0.00000 -0.08155 -0.08100 -2.84033 D25 0.48901 -0.00466 0.00000 -0.02943 -0.02863 0.46038 D26 0.11870 0.01380 0.00000 0.04734 0.04782 0.16652 D27 2.75933 0.01840 0.00000 0.08085 0.08100 2.84033 D28 -3.12965 0.00006 0.00000 -0.00477 -0.00454 -3.13418 D29 -0.48901 0.00466 0.00000 0.02874 0.02863 -0.46038 D30 1.75296 -0.03174 0.00000 -0.07312 -0.07326 1.67970 D31 -1.28188 -0.01800 0.00000 -0.02100 -0.02090 -1.30278 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07635 -0.00133 0.00000 -0.00808 -0.00776 -2.08411 D34 2.10013 0.00155 0.00000 0.01228 0.01203 2.11216 D35 -2.10013 -0.00155 0.00000 -0.01228 -0.01203 -2.11216 D36 2.10670 -0.00287 0.00000 -0.02036 -0.01979 2.08692 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07635 0.00133 0.00000 0.00808 0.00776 2.08411 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.10670 0.00287 0.00000 0.02036 0.01979 -2.08692 D41 -1.75296 0.03174 0.00000 0.07312 0.07326 -1.67970 D42 1.28188 0.01800 0.00000 0.02100 0.02090 1.30278 Item Value Threshold Converged? Maximum Force 0.031740 0.000450 NO RMS Force 0.014489 0.000300 NO Maximum Displacement 0.134984 0.001800 NO RMS Displacement 0.042654 0.001200 NO Predicted change in Energy=-2.041479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050405 -0.447880 0.122525 2 6 0 0.039411 0.153832 1.371502 3 6 0 1.244885 0.423026 2.007454 4 6 0 0.914350 -1.717154 3.223433 5 6 0 -0.269553 -1.846679 2.508125 6 6 0 -0.380941 -2.588060 1.338503 7 1 0 -0.960649 -0.394423 -0.458249 8 1 0 -0.872678 0.288249 1.936168 9 1 0 -1.106575 -1.226213 2.796634 10 1 0 0.442131 -3.221471 1.034124 11 1 0 -1.346888 -2.895275 0.962651 12 1 0 0.849129 -0.586208 -0.463144 13 1 0 1.297994 1.124205 2.828567 14 1 0 2.170050 0.301931 1.459084 15 1 0 1.763053 -2.333332 2.956353 16 1 0 0.911755 -1.376647 4.249468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389269 0.000000 3 C 2.447287 1.389269 0.000000 4 C 3.486752 2.774122 2.483592 0.000000 5 C 2.774122 2.321512 2.774122 1.389269 0.000000 6 C 2.483592 2.774122 3.486752 2.447287 1.389269 7 H 1.081064 2.156083 3.407682 4.338205 3.374320 8 H 2.123044 1.081121 2.123044 2.978617 2.291029 9 H 2.978617 2.291029 2.978617 2.123044 1.081121 10 H 2.960813 3.415945 3.856701 2.697968 2.137575 11 H 2.894205 3.374320 4.338205 3.407682 2.156083 12 H 1.082268 2.137575 2.697968 3.856701 3.415945 13 H 3.407682 2.156083 1.081064 2.894205 3.374320 14 H 2.697968 2.137575 1.082268 2.960813 3.415945 15 H 3.856701 3.415945 2.960813 1.082268 2.137575 16 H 4.338205 3.374320 2.894205 1.081064 2.156083 6 7 8 9 10 6 C 0.000000 7 H 2.894205 0.000000 8 H 2.978617 2.491388 0.000000 9 H 2.123044 3.362653 1.757471 0.000000 10 H 1.082268 3.491013 3.854937 3.079933 0.000000 11 H 1.081064 2.902137 3.362653 2.491388 1.819918 12 H 2.960813 1.819918 3.079933 3.854937 3.058116 13 H 4.338205 4.267419 2.491388 3.362653 4.778852 14 H 3.856701 3.736624 3.079933 3.854937 3.947234 15 H 2.697968 4.778852 3.854937 3.079933 2.495713 16 H 3.407682 5.160742 3.362653 2.491388 3.736624 11 12 13 14 15 11 H 0.000000 12 H 3.491013 0.000000 13 H 5.160742 3.736624 0.000000 14 H 4.778852 2.495713 1.819918 0.000000 15 H 3.736624 3.947234 3.491013 3.058116 0.000000 16 H 4.267419 4.778852 2.902137 3.491013 1.819918 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 -1.223643 1.241796 -0.200721 2 6 0 0.000000 1.160756 0.452116 3 6 0 1.223643 1.241796 -0.200721 4 6 0 1.223643 -1.241796 -0.200721 5 6 0 0.000000 -1.160756 0.452116 6 6 0 -1.223643 -1.241796 -0.200721 7 1 0 -2.133709 1.451068 0.343966 8 1 0 0.000000 0.878735 1.495805 9 1 0 0.000000 -0.878735 1.495805 10 1 0 -1.247857 -1.529058 -1.243889 11 1 0 -2.133709 -1.451068 0.343966 12 1 0 -1.247857 1.529058 -1.243889 13 1 0 2.133709 1.451068 0.343966 14 1 0 1.247857 1.529058 -1.243889 15 1 0 1.247857 -1.529058 -1.243889 16 1 0 2.133709 -1.451068 0.343966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4114480 3.5123867 2.2731392 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0331855139 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= 4895732. SCF Done: E(RHF) = -231.537682334 A.U. after 12 cycles Convg = 0.2613D-08 -V/T = 2.0025 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001143608 0.006110745 0.016605320 2 6 0.023459315 0.045867428 -0.037313239 3 6 -0.015337525 -0.004970561 -0.007378315 4 6 -0.014615645 -0.000296469 -0.010033978 5 6 0.007244946 -0.059118805 0.022336424 6 6 0.001865488 0.010784837 0.013949657 7 1 0.001285703 -0.008540942 0.008965238 8 1 0.007470080 0.015820881 -0.012443127 9 1 0.001955012 -0.019888572 0.007845789 10 1 -0.002422923 0.006745114 -0.000083291 11 1 0.004367556 0.011413709 -0.002372326 12 1 -0.003895078 -0.002786923 0.005332493 13 1 -0.003526683 -0.011776613 0.001962168 14 1 -0.005010588 -0.003536951 0.003709183 15 1 -0.003538434 0.005995086 -0.001706601 16 1 -0.000444831 0.008178037 -0.009375396 ------------------------------------------------------------------- Cartesian Forces: Max 0.059118805 RMS 0.015205322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026652817 RMS 0.011841131 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 --- 0.04898 0.01313 0.01774 0.01897 0.02149 Eigenvalues --- 0.03319 0.04181 0.00636 0.05477 0.05552 Eigenvalues --- 0.05626 0.05689 0.06095 0.07400 0.07546 Eigenvalues --- 0.07808 0.07862 0.08031 0.08154 0.08214 Eigenvalues --- 0.08259 0.10083 0.12361 0.15590 0.15776 Eigenvalues --- 0.15792 0.17444 0.32790 0.34440 0.34442 Eigenvalues --- 0.34444 0.34444 0.34449 0.34451 0.34451 Eigenvalues --- 0.34487 0.34618 0.38064 0.40008 0.40101 Eigenvalues --- 0.41598 0.603451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05321 0.00453 0.00340 -0.05321 0.00000 R6 R7 R8 R9 R10 1 0.57837 -0.00453 -0.00340 -0.05321 -0.00340 R11 R12 R13 R14 R15 1 -0.00453 0.05321 0.00000 0.00340 0.00453 R16 A1 A2 A3 A4 1 -0.57837 -0.02661 -0.01815 -0.02331 0.00000 A5 A6 A7 A8 A9 1 -0.01046 0.01046 -0.11152 0.02661 0.01815 A10 A11 A12 A13 A14 1 -0.03773 -0.00089 0.02331 -0.11152 -0.00089 A15 A16 A17 A18 A19 1 -0.03773 0.01815 0.02661 0.02331 0.00000 A20 A21 A22 A23 A24 1 0.01046 -0.01046 -0.01815 -0.02661 -0.02331 A25 A26 A27 A28 A29 1 0.11152 0.03773 0.00089 0.11152 0.00089 A30 D1 D2 D3 D4 1 0.03773 0.16934 0.16845 -0.00263 -0.00352 D5 D6 D7 D8 D9 1 0.05960 0.16934 -0.00263 0.05871 0.16845 D10 D11 D12 D13 D14 1 -0.00352 0.00000 -0.01275 -0.00349 0.00349 D15 D16 D17 D18 D19 1 -0.00926 0.00000 0.01275 0.00000 0.00926 D20 D21 D22 D23 D24 1 -0.05960 -0.05871 0.00263 0.00352 -0.16934 D25 D26 D27 D28 D29 1 -0.16845 0.00263 -0.16934 0.00352 -0.16845 D30 D31 D32 D33 D34 1 0.05960 0.05871 0.00000 -0.01275 -0.00349 D35 D36 D37 D38 D39 1 0.00349 -0.00926 0.00000 0.01275 0.00000 D40 D41 D42 1 0.00926 -0.05960 -0.05871 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05321 0.05321 0.00000 0.04898 2 R2 0.00453 0.00453 -0.01958 0.01313 3 R3 0.00340 0.00340 0.00000 0.01774 4 R4 -0.05321 -0.05321 0.00000 0.01897 5 R5 0.00000 0.00000 0.00045 0.02149 6 R6 0.57837 0.57837 0.00000 0.03319 7 R7 -0.00453 -0.00453 0.00000 0.04181 8 R8 -0.00340 -0.00340 0.00000 0.00636 9 R9 -0.05321 -0.05321 0.01029 0.05477 10 R10 -0.00340 -0.00340 0.00000 0.05552 11 R11 -0.00453 -0.00453 0.00000 0.05626 12 R12 0.05321 0.05321 0.00000 0.05689 13 R13 0.00000 0.00000 0.00000 0.06095 14 R14 0.00340 0.00340 0.00000 0.07400 15 R15 0.00453 0.00453 0.00250 0.07546 16 R16 -0.57837 -0.57837 0.00000 0.07808 17 A1 -0.02661 -0.02661 0.00722 0.07862 18 A2 -0.01815 -0.01815 0.00000 0.08031 19 A3 -0.02331 -0.02331 0.00000 0.08154 20 A4 0.00000 0.00000 0.00110 0.08214 21 A5 -0.01046 -0.01046 0.00000 0.08259 22 A6 0.01046 0.01046 0.00000 0.10083 23 A7 -0.11152 -0.11152 0.00000 0.12361 24 A8 0.02661 0.02661 -0.01495 0.15590 25 A9 0.01815 0.01815 0.00000 0.15776 26 A10 -0.03773 -0.03773 0.00000 0.15792 27 A11 -0.00089 -0.00089 0.00000 0.17444 28 A12 0.02331 0.02331 0.00295 0.32790 29 A13 -0.11152 -0.11152 -0.00298 0.34440 30 A14 -0.00089 -0.00089 0.00000 0.34442 31 A15 -0.03773 -0.03773 0.00000 0.34444 32 A16 0.01815 0.01815 0.00000 0.34444 33 A17 0.02661 0.02661 0.00000 0.34449 34 A18 0.02331 0.02331 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.01046 0.01046 -0.00738 0.34487 37 A21 -0.01046 -0.01046 0.00000 0.34618 38 A22 -0.01815 -0.01815 0.00000 0.38064 39 A23 -0.02661 -0.02661 0.00000 0.40008 40 A24 -0.02331 -0.02331 -0.00741 0.40101 41 A25 0.11152 0.11152 0.00000 0.41598 42 A26 0.03773 0.03773 0.04675 0.60345 43 A27 0.00089 0.00089 0.000001000.00000 44 A28 0.11152 0.11152 0.000001000.00000 45 A29 0.00089 0.00089 0.000001000.00000 46 A30 0.03773 0.03773 0.000001000.00000 47 D1 0.16934 0.16934 0.000001000.00000 48 D2 0.16845 0.16845 0.000001000.00000 49 D3 -0.00263 -0.00263 0.000001000.00000 50 D4 -0.00352 -0.00352 0.000001000.00000 51 D5 0.05960 0.05960 0.000001000.00000 52 D6 0.16934 0.16934 0.000001000.00000 53 D7 -0.00263 -0.00263 0.000001000.00000 54 D8 0.05871 0.05871 0.000001000.00000 55 D9 0.16845 0.16845 0.000001000.00000 56 D10 -0.00352 -0.00352 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01275 -0.01275 0.000001000.00000 59 D13 -0.00349 -0.00349 0.000001000.00000 60 D14 0.00349 0.00349 0.000001000.00000 61 D15 -0.00926 -0.00926 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01275 0.01275 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00926 0.00926 0.000001000.00000 66 D20 -0.05960 -0.05960 0.000001000.00000 67 D21 -0.05871 -0.05871 0.000001000.00000 68 D22 0.00263 0.00263 0.000001000.00000 69 D23 0.00352 0.00352 0.000001000.00000 70 D24 -0.16934 -0.16934 0.000001000.00000 71 D25 -0.16845 -0.16845 0.000001000.00000 72 D26 0.00263 0.00263 0.000001000.00000 73 D27 -0.16934 -0.16934 0.000001000.00000 74 D28 0.00352 0.00352 0.000001000.00000 75 D29 -0.16845 -0.16845 0.000001000.00000 76 D30 0.05960 0.05960 0.000001000.00000 77 D31 0.05871 0.05871 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01275 -0.01275 0.000001000.00000 80 D34 -0.00349 -0.00349 0.000001000.00000 81 D35 0.00349 0.00349 0.000001000.00000 82 D36 -0.00926 -0.00926 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01275 0.01275 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00926 0.00926 0.000001000.00000 87 D41 -0.05960 -0.05960 0.000001000.00000 88 D42 -0.05871 -0.05871 0.000001000.00000 RFO step: Lambda0=4.897642180D-02 Lambda=-1.90720283D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.04200769 RMS(Int)= 0.00121137 Iteration 2 RMS(Cart)= 0.00141708 RMS(Int)= 0.00040527 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00040527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 -0.02665 0.00000 -0.00682 -0.00687 2.61847 R2 2.04292 -0.00632 0.00000 -0.00398 -0.00398 2.03893 R3 2.04519 -0.00577 0.00000 -0.00412 -0.00412 2.04107 R4 2.62534 -0.02665 0.00000 -0.00699 -0.00687 2.61847 R5 2.04302 -0.01083 0.00000 -0.00078 -0.00078 2.04224 R6 4.69331 0.02100 0.00000 -0.09031 -0.09217 4.60114 R7 2.04292 -0.00632 0.00000 -0.00400 -0.00398 2.03893 R8 2.04519 -0.00577 0.00000 -0.00413 -0.00412 2.04107 R9 2.62534 -0.02665 0.00000 -0.00699 -0.00687 2.61847 R10 2.04519 -0.00577 0.00000 -0.00413 -0.00412 2.04107 R11 2.04292 -0.00632 0.00000 -0.00400 -0.00398 2.03893 R12 2.62534 -0.02665 0.00000 -0.00682 -0.00687 2.61847 R13 2.04302 -0.01083 0.00000 -0.00078 -0.00078 2.04224 R14 2.04519 -0.00577 0.00000 -0.00412 -0.00412 2.04107 R15 2.04292 -0.00632 0.00000 -0.00398 -0.00398 2.03893 R16 4.69331 0.02100 0.00000 -0.09217 -0.09217 4.60114 A1 2.11296 -0.00180 0.00000 0.00137 0.00137 2.11433 A2 2.08074 -0.00161 0.00000 -0.00175 -0.00142 2.07932 A3 1.99921 0.00446 0.00000 0.00818 0.00761 2.00682 A4 2.15502 0.01036 0.00000 -0.02338 -0.02402 2.13101 A5 2.05880 -0.00595 0.00000 0.00738 0.00678 2.06558 A6 2.05880 -0.00595 0.00000 0.00741 0.00678 2.06558 A7 1.51243 0.01477 0.00000 0.03862 0.04008 1.55251 A8 2.11296 -0.00180 0.00000 0.00146 0.00137 2.11433 A9 2.08074 -0.00161 0.00000 -0.00169 -0.00142 2.07932 A10 1.76561 0.00187 0.00000 -0.01767 -0.01829 1.74731 A11 1.83944 -0.01991 0.00000 -0.04003 -0.04037 1.79907 A12 1.99921 0.00446 0.00000 0.00826 0.00761 2.00682 A13 1.51243 0.01477 0.00000 0.03862 0.04008 1.55251 A14 1.83944 -0.01991 0.00000 -0.04003 -0.04037 1.79907 A15 1.76561 0.00187 0.00000 -0.01767 -0.01829 1.74731 A16 2.08074 -0.00161 0.00000 -0.00169 -0.00142 2.07932 A17 2.11296 -0.00180 0.00000 0.00146 0.00137 2.11433 A18 1.99921 0.00446 0.00000 0.00826 0.00761 2.00682 A19 2.15502 0.01036 0.00000 -0.02338 -0.02402 2.13101 A20 2.05880 -0.00595 0.00000 0.00741 0.00678 2.06558 A21 2.05880 -0.00595 0.00000 0.00738 0.00678 2.06558 A22 2.08074 -0.00161 0.00000 -0.00175 -0.00142 2.07932 A23 2.11296 -0.00180 0.00000 0.00137 0.00137 2.11433 A24 1.99921 0.00446 0.00000 0.00818 0.00761 2.00682 A25 1.51243 0.01477 0.00000 0.03898 0.04008 1.55251 A26 1.76561 0.00187 0.00000 -0.01755 -0.01829 1.74731 A27 1.83944 -0.01991 0.00000 -0.04003 -0.04037 1.79907 A28 1.51243 0.01477 0.00000 0.03898 0.04008 1.55251 A29 1.83944 -0.01991 0.00000 -0.04003 -0.04037 1.79907 A30 1.76561 0.00187 0.00000 -0.01755 -0.01829 1.74731 D1 -2.84033 -0.01539 0.00000 -0.07277 -0.07280 -2.91313 D2 0.46038 -0.00330 0.00000 -0.00938 -0.00930 0.45108 D3 -0.16652 -0.01166 0.00000 -0.05162 -0.05198 -0.21851 D4 3.13418 0.00042 0.00000 0.01177 0.01153 -3.13748 D5 -1.67970 0.02637 0.00000 0.07600 0.07584 -1.60386 D6 2.84033 0.01539 0.00000 0.07331 0.07280 2.91313 D7 0.16652 0.01166 0.00000 0.05161 0.05198 0.21851 D8 1.30278 0.01429 0.00000 0.01261 0.01233 1.31511 D9 -0.46038 0.00330 0.00000 0.00992 0.00930 -0.45108 D10 -3.13418 -0.00042 0.00000 -0.01178 -0.01153 3.13748 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08411 0.00075 0.00000 0.00565 0.00532 2.08943 D13 -2.11216 -0.00114 0.00000 -0.00813 -0.00801 -2.12017 D14 2.11216 0.00114 0.00000 0.00813 0.00801 2.12017 D15 -2.08692 0.00190 0.00000 0.01378 0.01333 -2.07359 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08411 -0.00075 0.00000 -0.00565 -0.00532 -2.08943 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.08692 -0.00190 0.00000 -0.01378 -0.01333 2.07359 D20 1.67970 -0.02637 0.00000 -0.07600 -0.07584 1.60386 D21 -1.30278 -0.01429 0.00000 -0.01261 -0.01233 -1.31511 D22 -0.16652 -0.01166 0.00000 -0.05161 -0.05198 -0.21851 D23 3.13418 0.00042 0.00000 0.01178 0.01153 -3.13748 D24 -2.84033 -0.01539 0.00000 -0.07331 -0.07280 -2.91313 D25 0.46038 -0.00330 0.00000 -0.00992 -0.00930 0.45108 D26 0.16652 0.01166 0.00000 0.05162 0.05198 0.21851 D27 2.84033 0.01539 0.00000 0.07277 0.07280 2.91313 D28 -3.13418 -0.00042 0.00000 -0.01177 -0.01153 3.13748 D29 -0.46038 0.00330 0.00000 0.00938 0.00930 -0.45108 D30 1.67970 -0.02637 0.00000 -0.07581 -0.07584 1.60386 D31 -1.30278 -0.01429 0.00000 -0.01242 -0.01233 -1.31511 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08411 -0.00075 0.00000 -0.00569 -0.00532 -2.08943 D34 2.11216 0.00114 0.00000 0.00812 0.00801 2.12017 D35 -2.11216 -0.00114 0.00000 -0.00812 -0.00801 -2.12017 D36 2.08692 -0.00190 0.00000 -0.01381 -0.01333 2.07359 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08411 0.00075 0.00000 0.00569 0.00532 2.08943 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.08692 0.00190 0.00000 0.01381 0.01333 -2.07359 D41 -1.67970 0.02637 0.00000 0.07581 0.07584 -1.60386 D42 1.30278 0.01429 0.00000 0.01242 0.01233 1.31511 Item Value Threshold Converged? Maximum Force 0.026653 0.000450 NO RMS Force 0.011841 0.000300 NO Maximum Displacement 0.128335 0.001800 NO RMS Displacement 0.042415 0.001200 NO Predicted change in Energy=-1.667137D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049343 -0.464229 0.143850 2 6 0 0.027381 0.187808 1.364071 3 6 0 1.234124 0.398727 2.011574 4 6 0 0.910080 -1.699421 3.203672 5 6 0 -0.289919 -1.866674 2.531359 6 6 0 -0.373387 -2.562377 1.335947 7 1 0 -0.952495 -0.439987 -0.445959 8 1 0 -0.886910 0.352711 1.916164 9 1 0 -1.137697 -1.271102 2.838760 10 1 0 0.467984 -3.158542 1.014590 11 1 0 -1.326970 -2.864670 0.931664 12 1 0 0.857086 -0.639151 -0.416844 13 1 0 1.308723 1.080373 2.844605 14 1 0 2.155744 0.234019 1.472987 15 1 0 1.766642 -2.285372 2.904420 16 1 0 0.934248 -1.344310 4.222229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385633 0.000000 3 C 2.424949 1.385633 0.000000 4 C 3.436380 2.779375 2.434816 0.000000 5 C 2.779375 2.384143 2.779375 1.385633 0.000000 6 C 2.434816 2.779375 3.436380 2.424949 1.385633 7 H 1.078956 2.151858 3.394734 4.286627 3.367323 8 H 2.123678 1.080707 2.123678 3.016306 2.379187 9 H 3.016306 2.379187 3.016306 2.123678 1.080707 10 H 2.878392 3.393277 3.772946 2.667689 2.131649 11 H 2.831095 3.367323 4.286627 3.394734 2.151858 12 H 1.080087 2.131649 2.667689 3.772946 3.393277 13 H 3.394734 2.151858 1.078956 2.831095 3.367323 14 H 2.667689 2.131649 1.080087 2.878392 3.393277 15 H 3.772946 3.393277 2.878392 1.080087 2.131649 16 H 4.286627 3.367323 2.831095 1.078956 2.151858 6 7 8 9 10 6 C 0.000000 7 H 2.831095 0.000000 8 H 3.016306 2.492449 0.000000 9 H 2.123678 3.393293 1.884369 0.000000 10 H 1.080087 3.397280 3.870075 3.077051 0.000000 11 H 1.078956 2.813746 3.393293 2.492449 1.820741 12 H 2.878392 1.820741 3.077051 3.870075 2.923651 13 H 4.286627 4.272285 2.492449 3.393293 4.692995 14 H 3.772946 3.714538 3.077051 3.870075 3.816823 15 H 2.667689 4.692995 3.870075 3.077051 2.453650 16 H 3.394734 5.115622 3.393293 2.492449 3.714538 11 12 13 14 15 11 H 0.000000 12 H 3.397280 0.000000 13 H 5.115622 3.714538 0.000000 14 H 4.692995 2.453650 1.820741 0.000000 15 H 3.714538 3.816823 3.397280 2.923651 0.000000 16 H 4.272285 4.692995 2.813746 3.397280 1.820741 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 -1.212475 1.217408 -0.203836 2 6 0 0.000000 1.192071 0.466419 3 6 0 1.212475 1.217408 -0.203836 4 6 0 1.212475 -1.217408 -0.203836 5 6 0 0.000000 -1.192071 0.466419 6 6 0 -1.212475 -1.217408 -0.203836 7 1 0 -2.136142 1.406873 0.320651 8 1 0 0.000000 0.942184 1.517839 9 1 0 0.000000 -0.942184 1.517839 10 1 0 -1.226825 -1.461826 -1.255807 11 1 0 -2.136142 -1.406873 0.320651 12 1 0 -1.226825 1.461826 -1.255807 13 1 0 2.136142 1.406873 0.320651 14 1 0 1.226825 1.461826 -1.255807 15 1 0 1.226825 -1.461826 -1.255807 16 1 0 2.136142 -1.406873 0.320651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4467004 3.5526744 2.3113066 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9141961078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.554251443 A.U. after 10 cycles Convg = 0.7577D-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 -0.002822968 0.002972296 0.013975121 2 6 0.023070336 0.033141797 -0.031166238 3 6 -0.013755074 -0.004378048 -0.001933472 4 6 -0.012515581 0.003647531 -0.006493338 5 6 0.010589715 -0.047668837 0.014747659 6 6 -0.001583475 0.010997876 0.009415255 7 1 0.000870653 -0.006551439 0.007141022 8 1 0.006294830 0.012713460 -0.010199775 9 1 0.001826501 -0.016218473 0.006238381 10 1 -0.002114807 0.005000921 -0.000214352 11 1 0.003273141 0.009004407 -0.001697289 12 1 -0.003214890 -0.002121992 0.003832649 13 1 -0.002971345 -0.009134656 0.001550080 14 1 -0.003739131 -0.002474472 0.003069765 15 1 -0.002639048 0.004648441 -0.000977236 16 1 -0.000568856 0.006421190 -0.007288231 ------------------------------------------------------------------- Cartesian Forces: Max 0.047668837 RMS 0.012213148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021757272 RMS 0.009365758 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 --- 0.04256 0.01069 0.01755 0.01920 0.02256 Eigenvalues --- 0.03458 0.00624 0.04331 0.05654 0.05679 Eigenvalues --- 0.05741 0.05832 0.06374 0.07463 0.07551 Eigenvalues --- 0.07733 0.07851 0.07929 0.08060 0.08251 Eigenvalues --- 0.08525 0.09860 0.12696 0.15557 0.15596 Eigenvalues --- 0.15721 0.17509 0.32782 0.34442 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34494 0.34618 0.38051 0.39920 0.40278 Eigenvalues --- 0.42063 0.602971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.48774 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 -0.48774 -0.00980 -0.03204 -0.02852 0.00000 A5 A6 A7 A8 A9 1 0.00810 -0.00810 -0.09315 0.00980 0.03204 A10 A11 A12 A13 A14 1 -0.09938 0.03018 0.02852 -0.09315 0.03018 A15 A16 A17 A18 A19 1 -0.09938 0.03204 0.00980 0.02852 0.00000 A20 A21 A22 A23 A24 1 -0.00810 0.00810 -0.03204 -0.00980 -0.02852 A25 A26 A27 A28 A29 1 0.09315 0.09938 -0.03018 0.09315 -0.03018 A30 D1 D2 D3 D4 1 0.09938 0.22410 0.22509 0.03707 0.03806 D5 D6 D7 D8 D9 1 0.05150 0.22410 0.03707 0.05249 0.22509 D10 D11 D12 D13 D14 1 0.03806 0.00000 0.01251 0.01717 -0.01717 D15 D16 D17 D18 D19 1 -0.00467 0.00000 -0.01251 0.00000 0.00467 D20 D21 D22 D23 D24 1 -0.05150 -0.05249 -0.03707 -0.03806 -0.22410 D25 D26 D27 D28 D29 1 -0.22509 -0.03707 -0.22410 -0.03806 -0.22509 D30 D31 D32 D33 D34 1 0.05150 0.05249 0.00000 0.01251 0.01717 D35 D36 D37 D38 D39 1 -0.01717 -0.00467 0.00000 -0.01251 0.00000 D40 D41 D42 1 0.00467 -0.05150 -0.05249 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9527 Tangent TS vect // Eig F Eigenval 1 R1 0.05318 -0.00012 0.00000 0.04256 2 R2 0.00453 0.00000 -0.03235 0.01069 3 R3 0.00340 0.00000 0.00000 0.01755 4 R4 -0.05318 0.00012 0.00000 0.01920 5 R5 0.00000 0.00000 0.00811 0.02256 6 R6 0.57796 0.48774 0.00000 0.03458 7 R7 -0.00453 0.00000 0.00000 0.00624 8 R8 -0.00340 0.00000 0.00000 0.04331 9 R9 -0.05318 0.00012 0.01687 0.05654 10 R10 -0.00340 0.00000 0.00000 0.05679 11 R11 -0.00453 0.00000 0.00000 0.05741 12 R12 0.05318 -0.00012 0.00000 0.05832 13 R13 0.00000 0.00000 0.00000 0.06374 14 R14 0.00340 0.00000 0.00000 0.07463 15 R15 0.00453 0.00000 0.00567 0.07551 16 R16 -0.57796 -0.48774 0.00000 0.07733 17 A1 -0.02695 -0.00980 0.00956 0.07851 18 A2 -0.01628 -0.03204 0.00000 0.07929 19 A3 -0.02199 -0.02852 0.00000 0.08060 20 A4 0.00000 0.00000 0.00000 0.08251 21 A5 -0.01059 0.00810 0.00682 0.08525 22 A6 0.01059 -0.00810 0.00000 0.09860 23 A7 -0.11075 -0.09315 0.00000 0.12696 24 A8 0.02695 0.00980 0.00000 0.15557 25 A9 0.01628 0.03204 0.00000 0.15596 26 A10 -0.03714 -0.09938 -0.02390 0.15721 27 A11 -0.00196 0.03018 0.00000 0.17509 28 A12 0.02199 0.02852 0.00563 0.32782 29 A13 -0.11075 -0.09315 -0.00365 0.34442 30 A14 -0.00196 0.03018 0.00000 0.34444 31 A15 -0.03714 -0.09938 0.00000 0.34444 32 A16 0.01628 0.03204 0.00000 0.34444 33 A17 0.02695 0.00980 0.00000 0.34451 34 A18 0.02199 0.02852 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.01059 -0.00810 -0.01150 0.34494 37 A21 -0.01059 0.00810 0.00000 0.34618 38 A22 -0.01628 -0.03204 0.00000 0.38051 39 A23 -0.02695 -0.00980 0.00000 0.39920 40 A24 -0.02199 -0.02852 -0.00917 0.40278 41 A25 0.11075 0.09315 0.00000 0.42063 42 A26 0.03714 0.09938 0.07293 0.60297 43 A27 0.00196 -0.03018 0.000001000.00000 44 A28 0.11075 0.09315 0.000001000.00000 45 A29 0.00196 -0.03018 0.000001000.00000 46 A30 0.03714 0.09938 0.000001000.00000 47 D1 0.16989 0.22410 0.000001000.00000 48 D2 0.16860 0.22509 0.000001000.00000 49 D3 -0.00222 0.03707 0.000001000.00000 50 D4 -0.00351 0.03806 0.000001000.00000 51 D5 0.06123 0.05150 0.000001000.00000 52 D6 0.16989 0.22410 0.000001000.00000 53 D7 -0.00222 0.03707 0.000001000.00000 54 D8 0.05994 0.05249 0.000001000.00000 55 D9 0.16860 0.22509 0.000001000.00000 56 D10 -0.00351 0.03806 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01188 0.01251 0.000001000.00000 59 D13 -0.00230 0.01717 0.000001000.00000 60 D14 0.00230 -0.01717 0.000001000.00000 61 D15 -0.00958 -0.00467 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01188 -0.01251 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00958 0.00467 0.000001000.00000 66 D20 -0.06123 -0.05150 0.000001000.00000 67 D21 -0.05994 -0.05249 0.000001000.00000 68 D22 0.00222 -0.03707 0.000001000.00000 69 D23 0.00351 -0.03806 0.000001000.00000 70 D24 -0.16989 -0.22410 0.000001000.00000 71 D25 -0.16860 -0.22509 0.000001000.00000 72 D26 0.00222 -0.03707 0.000001000.00000 73 D27 -0.16989 -0.22410 0.000001000.00000 74 D28 0.00351 -0.03806 0.000001000.00000 75 D29 -0.16860 -0.22509 0.000001000.00000 76 D30 0.06123 0.05150 0.000001000.00000 77 D31 0.05994 0.05249 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01188 0.01251 0.000001000.00000 80 D34 -0.00230 0.01717 0.000001000.00000 81 D35 0.00230 -0.01717 0.000001000.00000 82 D36 -0.00958 -0.00467 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01188 -0.01251 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00958 0.00467 0.000001000.00000 87 D41 -0.06123 -0.05150 0.000001000.00000 88 D42 -0.05994 -0.05249 0.000001000.00000 RFO step: Lambda0=4.256080789D-02 Lambda=-3.86020924D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.04472752 RMS(Int)= 0.00118871 Iteration 2 RMS(Cart)= 0.00154574 RMS(Int)= 0.00034800 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00034799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61847 -0.01926 0.00000 -0.00640 -0.00640 2.61207 R2 2.03893 -0.00478 0.00000 -0.00485 -0.00485 2.03408 R3 2.04107 -0.00434 0.00000 -0.00474 -0.00474 2.03633 R4 2.61847 -0.01926 0.00000 -0.00640 -0.00640 2.61207 R5 2.04224 -0.00860 0.00000 -0.00182 -0.00182 2.04042 R6 4.60114 0.01402 0.00000 -0.09467 -0.09467 4.50647 R7 2.03893 -0.00478 0.00000 -0.00485 -0.00485 2.03408 R8 2.04107 -0.00434 0.00000 -0.00474 -0.00474 2.03633 R9 2.61847 -0.01926 0.00000 -0.00640 -0.00640 2.61207 R10 2.04107 -0.00434 0.00000 -0.00474 -0.00474 2.03633 R11 2.03893 -0.00478 0.00000 -0.00485 -0.00485 2.03408 R12 2.61847 -0.01926 0.00000 -0.00640 -0.00640 2.61207 R13 2.04224 -0.00860 0.00000 -0.00182 -0.00182 2.04042 R14 2.04107 -0.00434 0.00000 -0.00474 -0.00474 2.03633 R15 2.03893 -0.00478 0.00000 -0.00485 -0.00485 2.03408 R16 4.60114 0.01402 0.00000 -0.09467 -0.09467 4.50647 A1 2.11433 -0.00143 0.00000 0.00113 0.00109 2.11542 A2 2.07932 -0.00092 0.00000 -0.00131 -0.00081 2.07851 A3 2.00682 0.00316 0.00000 0.00761 0.00696 2.01378 A4 2.13101 0.00914 0.00000 -0.01692 -0.01730 2.11371 A5 2.06558 -0.00544 0.00000 0.00334 0.00289 2.06847 A6 2.06558 -0.00544 0.00000 0.00334 0.00289 2.06847 A7 1.55251 0.01222 0.00000 0.04203 0.04276 1.59527 A8 2.11433 -0.00143 0.00000 0.00113 0.00109 2.11542 A9 2.07932 -0.00092 0.00000 -0.00131 -0.00081 2.07851 A10 1.74731 0.00162 0.00000 -0.01368 -0.01425 1.73307 A11 1.79907 -0.01646 0.00000 -0.04733 -0.04759 1.75148 A12 2.00682 0.00316 0.00000 0.00761 0.00696 2.01378 A13 1.55251 0.01222 0.00000 0.04203 0.04276 1.59527 A14 1.79907 -0.01646 0.00000 -0.04733 -0.04759 1.75148 A15 1.74731 0.00162 0.00000 -0.01368 -0.01425 1.73307 A16 2.07932 -0.00092 0.00000 -0.00131 -0.00081 2.07851 A17 2.11433 -0.00143 0.00000 0.00113 0.00109 2.11542 A18 2.00682 0.00316 0.00000 0.00761 0.00696 2.01378 A19 2.13101 0.00914 0.00000 -0.01692 -0.01730 2.11371 A20 2.06558 -0.00544 0.00000 0.00334 0.00289 2.06847 A21 2.06558 -0.00544 0.00000 0.00334 0.00289 2.06847 A22 2.07932 -0.00092 0.00000 -0.00131 -0.00081 2.07851 A23 2.11433 -0.00143 0.00000 0.00113 0.00109 2.11542 A24 2.00682 0.00316 0.00000 0.00761 0.00696 2.01378 A25 1.55251 0.01222 0.00000 0.04203 0.04276 1.59527 A26 1.74731 0.00162 0.00000 -0.01368 -0.01425 1.73307 A27 1.79907 -0.01646 0.00000 -0.04733 -0.04759 1.75148 A28 1.55251 0.01222 0.00000 0.04203 0.04276 1.59527 A29 1.79907 -0.01646 0.00000 -0.04733 -0.04759 1.75148 A30 1.74731 0.00162 0.00000 -0.01368 -0.01425 1.73307 D1 -2.91313 -0.01252 0.00000 -0.06689 -0.06662 -2.97976 D2 0.45108 -0.00263 0.00000 -0.01395 -0.01389 0.43719 D3 -0.21851 -0.00966 0.00000 -0.04602 -0.04598 -0.26449 D4 -3.13748 0.00023 0.00000 0.00692 0.00675 -3.13073 D5 -1.60386 0.02176 0.00000 0.07670 0.07644 -1.52742 D6 2.91313 0.01252 0.00000 0.06689 0.06662 2.97976 D7 0.21851 0.00966 0.00000 0.04602 0.04598 0.26449 D8 1.31511 0.01187 0.00000 0.02376 0.02371 1.33882 D9 -0.45108 0.00263 0.00000 0.01395 0.01389 -0.43719 D10 3.13748 -0.00023 0.00000 -0.00692 -0.00675 3.13073 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08943 0.00035 0.00000 0.00417 0.00363 2.09306 D13 -2.12017 -0.00110 0.00000 -0.00827 -0.00823 -2.12841 D14 2.12017 0.00110 0.00000 0.00827 0.00823 2.12841 D15 -2.07359 0.00145 0.00000 0.01244 0.01187 -2.06172 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08943 -0.00035 0.00000 -0.00417 -0.00363 -2.09306 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.07359 -0.00145 0.00000 -0.01244 -0.01187 2.06172 D20 1.60386 -0.02176 0.00000 -0.07670 -0.07644 1.52742 D21 -1.31511 -0.01187 0.00000 -0.02376 -0.02371 -1.33882 D22 -0.21851 -0.00966 0.00000 -0.04602 -0.04598 -0.26449 D23 -3.13748 0.00023 0.00000 0.00692 0.00675 -3.13073 D24 -2.91313 -0.01252 0.00000 -0.06689 -0.06662 -2.97976 D25 0.45108 -0.00263 0.00000 -0.01395 -0.01389 0.43719 D26 0.21851 0.00966 0.00000 0.04602 0.04598 0.26449 D27 2.91313 0.01252 0.00000 0.06689 0.06662 2.97976 D28 3.13748 -0.00023 0.00000 -0.00692 -0.00675 3.13073 D29 -0.45108 0.00263 0.00000 0.01395 0.01389 -0.43719 D30 1.60386 -0.02176 0.00000 -0.07670 -0.07644 1.52742 D31 -1.31511 -0.01187 0.00000 -0.02376 -0.02371 -1.33882 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08943 -0.00035 0.00000 -0.00417 -0.00363 -2.09306 D34 2.12017 0.00110 0.00000 0.00827 0.00823 2.12841 D35 -2.12017 -0.00110 0.00000 -0.00827 -0.00823 -2.12841 D36 2.07359 -0.00145 0.00000 -0.01244 -0.01187 2.06172 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08943 0.00035 0.00000 0.00417 0.00363 2.09306 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07359 0.00145 0.00000 0.01244 0.01187 -2.06172 D41 -1.60386 0.02176 0.00000 0.07670 0.07644 -1.52742 D42 1.31511 0.01187 0.00000 0.02376 0.02371 1.33882 Item Value Threshold Converged? Maximum Force 0.021757 0.000450 NO RMS Force 0.009366 0.000300 NO Maximum Displacement 0.141387 0.001800 NO RMS Displacement 0.044890 0.001200 NO Predicted change in Energy=-1.444529D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050268 -0.481714 0.163983 2 6 0 0.022606 0.221225 1.351912 3 6 0 1.223890 0.374982 2.018160 4 6 0 0.906513 -1.679997 3.185730 5 6 0 -0.303774 -1.892050 2.552604 6 6 0 -0.367645 -2.536694 1.331553 7 1 0 -0.947144 -0.479545 -0.431179 8 1 0 -0.892976 0.427530 1.885763 9 1 0 -1.164670 -1.331662 2.885277 10 1 0 0.489839 -3.090239 0.985880 11 1 0 -1.310809 -2.834234 0.906676 12 1 0 0.858758 -0.701527 -0.371306 13 1 0 1.313927 1.040716 2.859172 14 1 0 2.142850 0.161849 1.497326 15 1 0 1.773930 -2.226864 2.854512 16 1 0 0.950262 -1.313973 4.197027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382248 0.000000 3 C 2.407359 1.382248 0.000000 4 C 3.388550 2.785467 2.384720 0.000000 5 C 2.785467 2.452369 2.785467 1.382248 0.000000 6 C 2.384720 2.785467 3.388550 2.407359 1.382248 7 H 1.076387 2.147302 3.382730 4.237825 3.363340 8 H 2.121653 1.079744 2.121653 3.061004 2.484409 9 H 3.061004 2.484409 3.061004 2.121653 1.079744 10 H 2.787765 3.364235 3.689471 2.646080 2.126054 11 H 2.770362 3.363340 4.237825 3.382730 2.147302 12 H 1.077581 2.126054 2.646080 3.689471 3.364235 13 H 3.382730 2.147302 1.076387 2.770362 3.363340 14 H 2.646080 2.126054 1.077581 2.787765 3.364235 15 H 3.689471 3.364235 2.787765 1.077581 2.126054 16 H 4.237825 3.363340 2.770362 1.076387 2.147302 6 7 8 9 10 6 C 0.000000 7 H 2.770362 0.000000 8 H 3.061004 2.488763 0.000000 9 H 2.121653 3.431079 2.041471 0.000000 10 H 1.077581 3.299803 3.885443 3.072085 0.000000 11 H 1.076387 2.732520 3.431079 2.488763 1.820479 12 H 2.787765 1.820479 3.072085 3.885443 2.772003 13 H 4.237825 4.272007 2.488763 3.431079 4.610112 14 H 3.689471 3.698456 3.072085 3.885443 3.683761 15 H 2.646080 4.610112 3.885443 3.072085 2.426128 16 H 3.382730 5.071165 3.431079 2.488763 3.698456 11 12 13 14 15 11 H 0.000000 12 H 3.299803 0.000000 13 H 5.071165 3.698456 0.000000 14 H 4.610112 2.426128 1.820479 0.000000 15 H 3.698456 3.683761 3.299803 2.772003 0.000000 16 H 4.272007 4.610112 2.732520 3.299803 1.820479 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 -1.203680 1.192360 -0.204738 2 6 0 0.000000 1.226185 0.473953 3 6 0 1.203680 1.192360 -0.204738 4 6 0 1.203680 -1.192360 -0.204738 5 6 0 0.000000 -1.226185 0.473953 6 6 0 -1.203680 -1.192360 -0.204738 7 1 0 -2.136004 1.366260 0.304320 8 1 0 0.000000 1.020735 1.533971 9 1 0 0.000000 -1.020735 1.533971 10 1 0 -1.213064 -1.386002 -1.264736 11 1 0 -2.136004 -1.366260 0.304320 12 1 0 -1.213064 1.386002 -1.264736 13 1 0 2.136004 1.366260 0.304320 14 1 0 1.213064 1.386002 -1.264736 15 1 0 1.213064 -1.386002 -1.264736 16 1 0 2.136004 -1.366260 0.304320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4791120 3.5929807 2.3444256 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7762906902 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= 4895732. SCF Done: E(RHF) = -231.568730463 A.U. after 10 cycles Convg = 0.7704D-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 -0.005421892 -0.000304486 0.011773499 2 6 0.021068406 0.022308505 -0.024785174 3 6 -0.011868534 -0.004638970 0.002392233 4 6 -0.010072294 0.006991483 -0.004215801 5 6 0.011975127 -0.036569467 0.008667318 6 6 -0.003625652 0.011325967 0.005165465 7 1 0.000116812 -0.004636324 0.005037470 8 1 0.004905828 0.010206024 -0.008086750 9 1 0.001337207 -0.012900399 0.005041546 10 1 -0.001526177 0.002917899 -0.000349211 11 1 0.001832598 0.006473195 -0.001274587 12 1 -0.002186903 -0.001360226 0.002081476 13 1 -0.002309216 -0.006267496 0.001507070 14 1 -0.002146301 -0.001332927 0.002140560 15 1 -0.001485576 0.002945198 -0.000290127 16 1 -0.000593431 0.004842023 -0.004804986 ------------------------------------------------------------------- Cartesian Forces: Max 0.036569467 RMS 0.009577292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017180363 RMS 0.007045750 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 --- 0.04216 0.01380 0.01720 0.01936 0.02500 Eigenvalues --- 0.03600 0.00612 0.04514 0.05707 0.05745 Eigenvalues --- 0.05792 0.06009 0.06586 0.07465 0.07554 Eigenvalues --- 0.07703 0.07714 0.07812 0.07923 0.08420 Eigenvalues --- 0.08814 0.09562 0.13157 0.15333 0.15374 Eigenvalues --- 0.15697 0.17662 0.32747 0.34443 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34501 0.34618 0.38050 0.39863 0.40367 Eigenvalues --- 0.42061 0.595281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00014 0.00000 0.00000 -0.00014 0.00000 R6 R7 R8 R9 R10 1 0.47808 0.00000 0.00000 -0.00014 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00014 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.47808 -0.00031 -0.03500 -0.03062 0.00000 A5 A6 A7 A8 A9 1 0.01027 -0.01027 -0.09154 0.00031 0.03500 A10 A11 A12 A13 A14 1 -0.09992 0.03276 0.03062 -0.09154 0.03276 A15 A16 A17 A18 A19 1 -0.09992 0.03500 0.00031 0.03062 0.00000 A20 A21 A22 A23 A24 1 -0.01027 0.01027 -0.03500 -0.00031 -0.03062 A25 A26 A27 A28 A29 1 0.09154 0.09992 -0.03276 0.09154 -0.03276 A30 D1 D2 D3 D4 1 0.09992 0.22648 0.22806 0.04199 0.04357 D5 D6 D7 D8 D9 1 0.05163 0.22648 0.04199 0.05321 0.22806 D10 D11 D12 D13 D14 1 0.04357 0.00000 0.01967 0.03182 -0.03182 D15 D16 D17 D18 D19 1 -0.01215 0.00000 -0.01967 0.00000 0.01215 D20 D21 D22 D23 D24 1 -0.05163 -0.05321 -0.04199 -0.04357 -0.22648 D25 D26 D27 D28 D29 1 -0.22806 -0.04199 -0.22648 -0.04357 -0.22806 D30 D31 D32 D33 D34 1 0.05163 0.05321 0.00000 0.01967 0.03182 D35 D36 D37 D38 D39 1 -0.03182 -0.01215 0.00000 -0.01967 0.00000 D40 D41 D42 1 0.01215 -0.05163 -0.05321 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9437 Tangent TS vect // Eig F Eigenval 1 R1 0.05319 0.00014 0.00000 0.04216 2 R2 0.00453 0.00000 -0.02716 0.01380 3 R3 0.00340 0.00000 0.00000 0.01720 4 R4 -0.05319 -0.00014 0.00000 0.01936 5 R5 0.00000 0.00000 0.01447 0.02500 6 R6 0.57794 0.47808 0.00000 0.03600 7 R7 -0.00453 0.00000 0.00000 0.00612 8 R8 -0.00340 0.00000 0.00000 0.04514 9 R9 -0.05319 -0.00014 0.00000 0.05707 10 R10 -0.00340 0.00000 0.00000 0.05745 11 R11 -0.00453 0.00000 -0.01434 0.05792 12 R12 0.05319 0.00014 0.00000 0.06009 13 R13 0.00000 0.00000 0.00000 0.06586 14 R14 0.00340 0.00000 -0.00768 0.07465 15 R15 0.00453 0.00000 0.00000 0.07554 16 R16 -0.57794 -0.47808 0.00000 0.07703 17 A1 -0.02777 -0.00031 0.00000 0.07714 18 A2 -0.01409 -0.03500 -0.00398 0.07812 19 A3 -0.02052 -0.03062 0.00000 0.07923 20 A4 0.00000 0.00000 0.00000 0.08420 21 A5 -0.01064 0.01027 0.00655 0.08814 22 A6 0.01064 -0.01027 0.00000 0.09562 23 A7 -0.11016 -0.09154 0.00000 0.13157 24 A8 0.02777 0.00031 0.00000 0.15333 25 A9 0.01409 0.03500 0.00000 0.15374 26 A10 -0.03692 -0.09992 -0.01688 0.15697 27 A11 -0.00253 0.03276 0.00000 0.17662 28 A12 0.02052 0.03062 0.00563 0.32747 29 A13 -0.11016 -0.09154 -0.00174 0.34443 30 A14 -0.00253 0.03276 0.00000 0.34444 31 A15 -0.03692 -0.09992 0.00000 0.34444 32 A16 0.01409 0.03500 0.00000 0.34444 33 A17 0.02777 0.00031 0.00000 0.34451 34 A18 0.02052 0.03062 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.01064 -0.01027 -0.00729 0.34501 37 A21 -0.01064 0.01027 0.00000 0.34618 38 A22 -0.01409 -0.03500 0.00000 0.38050 39 A23 -0.02777 -0.00031 0.00000 0.39863 40 A24 -0.02052 -0.03062 -0.00381 0.40367 41 A25 0.11016 0.09154 0.00000 0.42061 42 A26 0.03692 0.09992 0.05207 0.59528 43 A27 0.00253 -0.03276 0.000001000.00000 44 A28 0.11016 0.09154 0.000001000.00000 45 A29 0.00253 -0.03276 0.000001000.00000 46 A30 0.03692 0.09992 0.000001000.00000 47 D1 0.17018 0.22648 0.000001000.00000 48 D2 0.16854 0.22806 0.000001000.00000 49 D3 -0.00209 0.04199 0.000001000.00000 50 D4 -0.00372 0.04357 0.000001000.00000 51 D5 0.06213 0.05163 0.000001000.00000 52 D6 0.17018 0.22648 0.000001000.00000 53 D7 -0.00209 0.04199 0.000001000.00000 54 D8 0.06050 0.05321 0.000001000.00000 55 D9 0.16854 0.22806 0.000001000.00000 56 D10 -0.00372 0.04357 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01066 0.01967 0.000001000.00000 59 D13 -0.00061 0.03182 0.000001000.00000 60 D14 0.00061 -0.03182 0.000001000.00000 61 D15 -0.01006 -0.01215 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01066 -0.01967 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01006 0.01215 0.000001000.00000 66 D20 -0.06213 -0.05163 0.000001000.00000 67 D21 -0.06050 -0.05321 0.000001000.00000 68 D22 0.00209 -0.04199 0.000001000.00000 69 D23 0.00372 -0.04357 0.000001000.00000 70 D24 -0.17018 -0.22648 0.000001000.00000 71 D25 -0.16854 -0.22806 0.000001000.00000 72 D26 0.00209 -0.04199 0.000001000.00000 73 D27 -0.17018 -0.22648 0.000001000.00000 74 D28 0.00372 -0.04357 0.000001000.00000 75 D29 -0.16854 -0.22806 0.000001000.00000 76 D30 0.06213 0.05163 0.000001000.00000 77 D31 0.06050 0.05321 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01066 0.01967 0.000001000.00000 80 D34 -0.00061 0.03182 0.000001000.00000 81 D35 0.00061 -0.03182 0.000001000.00000 82 D36 -0.01006 -0.01215 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01066 -0.01967 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01006 0.01215 0.000001000.00000 87 D41 -0.06213 -0.05163 0.000001000.00000 88 D42 -0.06050 -0.05321 0.000001000.00000 RFO step: Lambda0=4.215606628D-02 Lambda=-3.01255328D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.04479154 RMS(Int)= 0.00104172 Iteration 2 RMS(Cart)= 0.00152539 RMS(Int)= 0.00024991 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00024990 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61207 -0.01244 0.00000 -0.00249 -0.00249 2.60959 R2 2.03408 -0.00289 0.00000 -0.00284 -0.00284 2.03124 R3 2.03633 -0.00260 0.00000 -0.00271 -0.00271 2.03362 R4 2.61207 -0.01244 0.00000 -0.00249 -0.00249 2.60959 R5 2.04042 -0.00621 0.00000 -0.00126 -0.00126 2.03916 R6 4.50647 0.00811 0.00000 -0.10658 -0.10657 4.39990 R7 2.03408 -0.00289 0.00000 -0.00284 -0.00284 2.03124 R8 2.03633 -0.00260 0.00000 -0.00271 -0.00271 2.03362 R9 2.61207 -0.01244 0.00000 -0.00249 -0.00249 2.60959 R10 2.03633 -0.00260 0.00000 -0.00271 -0.00271 2.03362 R11 2.03408 -0.00289 0.00000 -0.00284 -0.00284 2.03124 R12 2.61207 -0.01244 0.00000 -0.00249 -0.00249 2.60959 R13 2.04042 -0.00621 0.00000 -0.00126 -0.00126 2.03916 R14 2.03633 -0.00260 0.00000 -0.00271 -0.00271 2.03362 R15 2.03408 -0.00289 0.00000 -0.00284 -0.00284 2.03124 R16 4.50647 0.00811 0.00000 -0.10657 -0.10657 4.39990 A1 2.11542 -0.00117 0.00000 -0.00007 -0.00017 2.11525 A2 2.07851 -0.00033 0.00000 -0.00014 0.00043 2.07894 A3 2.01378 0.00199 0.00000 0.00456 0.00404 2.01783 A4 2.11371 0.00856 0.00000 -0.00530 -0.00556 2.10815 A5 2.06847 -0.00509 0.00000 -0.00239 -0.00266 2.06580 A6 2.06847 -0.00509 0.00000 -0.00239 -0.00266 2.06580 A7 1.59527 0.00944 0.00000 0.04256 0.04264 1.63791 A8 2.11542 -0.00117 0.00000 -0.00007 -0.00017 2.11525 A9 2.07851 -0.00033 0.00000 -0.00014 0.00043 2.07894 A10 1.73307 0.00158 0.00000 -0.00806 -0.00827 1.72480 A11 1.75148 -0.01279 0.00000 -0.04701 -0.04711 1.70437 A12 2.01378 0.00199 0.00000 0.00456 0.00404 2.01783 A13 1.59527 0.00944 0.00000 0.04256 0.04264 1.63791 A14 1.75148 -0.01279 0.00000 -0.04701 -0.04711 1.70437 A15 1.73307 0.00158 0.00000 -0.00806 -0.00827 1.72480 A16 2.07851 -0.00033 0.00000 -0.00014 0.00043 2.07894 A17 2.11542 -0.00117 0.00000 -0.00007 -0.00017 2.11525 A18 2.01378 0.00199 0.00000 0.00456 0.00404 2.01783 A19 2.11371 0.00856 0.00000 -0.00530 -0.00556 2.10815 A20 2.06847 -0.00509 0.00000 -0.00239 -0.00266 2.06580 A21 2.06847 -0.00509 0.00000 -0.00239 -0.00266 2.06580 A22 2.07851 -0.00033 0.00000 -0.00014 0.00043 2.07894 A23 2.11542 -0.00117 0.00000 -0.00007 -0.00017 2.11525 A24 2.01378 0.00199 0.00000 0.00456 0.00404 2.01783 A25 1.59527 0.00944 0.00000 0.04256 0.04264 1.63791 A26 1.73307 0.00158 0.00000 -0.00806 -0.00827 1.72480 A27 1.75148 -0.01279 0.00000 -0.04701 -0.04711 1.70437 A28 1.59527 0.00944 0.00000 0.04256 0.04264 1.63791 A29 1.75148 -0.01279 0.00000 -0.04701 -0.04711 1.70437 A30 1.73307 0.00158 0.00000 -0.00806 -0.00827 1.72480 D1 -2.97976 -0.00961 0.00000 -0.05820 -0.05815 -3.03791 D2 0.43719 -0.00203 0.00000 -0.01613 -0.01612 0.42107 D3 -0.26449 -0.00780 0.00000 -0.04545 -0.04546 -0.30995 D4 -3.13073 -0.00023 0.00000 -0.00338 -0.00342 -3.13415 D5 -1.52742 0.01718 0.00000 0.07523 0.07520 -1.45223 D6 2.97976 0.00961 0.00000 0.05820 0.05815 3.03791 D7 0.26449 0.00780 0.00000 0.04545 0.04546 0.30995 D8 1.33882 0.00961 0.00000 0.03316 0.03316 1.37198 D9 -0.43719 0.00203 0.00000 0.01612 0.01612 -0.42107 D10 3.13073 0.00023 0.00000 0.00338 0.00342 3.13415 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09306 0.00008 0.00000 0.00315 0.00257 2.09563 D13 -2.12841 -0.00098 0.00000 -0.00773 -0.00781 -2.13622 D14 2.12841 0.00098 0.00000 0.00773 0.00781 2.13622 D15 -2.06172 0.00106 0.00000 0.01088 0.01038 -2.05134 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09306 -0.00008 0.00000 -0.00315 -0.00257 -2.09563 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06172 -0.00106 0.00000 -0.01088 -0.01038 2.05134 D20 1.52742 -0.01718 0.00000 -0.07523 -0.07520 1.45223 D21 -1.33882 -0.00961 0.00000 -0.03316 -0.03316 -1.37198 D22 -0.26449 -0.00780 0.00000 -0.04545 -0.04546 -0.30995 D23 -3.13073 -0.00023 0.00000 -0.00338 -0.00342 -3.13415 D24 -2.97976 -0.00961 0.00000 -0.05820 -0.05815 -3.03791 D25 0.43719 -0.00203 0.00000 -0.01612 -0.01612 0.42107 D26 0.26449 0.00780 0.00000 0.04545 0.04546 0.30995 D27 2.97976 0.00961 0.00000 0.05820 0.05815 3.03791 D28 3.13073 0.00023 0.00000 0.00338 0.00342 3.13415 D29 -0.43719 0.00203 0.00000 0.01613 0.01612 -0.42107 D30 1.52742 -0.01718 0.00000 -0.07523 -0.07520 1.45223 D31 -1.33882 -0.00961 0.00000 -0.03316 -0.03316 -1.37198 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09306 -0.00008 0.00000 -0.00315 -0.00257 -2.09563 D34 2.12841 0.00098 0.00000 0.00773 0.00781 2.13622 D35 -2.12841 -0.00098 0.00000 -0.00773 -0.00781 -2.13622 D36 2.06172 -0.00106 0.00000 -0.01088 -0.01038 2.05134 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09306 0.00008 0.00000 0.00315 0.00257 2.09563 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06172 0.00106 0.00000 0.01088 0.01038 -2.05134 D41 -1.52742 0.01718 0.00000 0.07523 0.07520 -1.45223 D42 1.33882 0.00961 0.00000 0.03316 0.03316 1.37198 Item Value Threshold Converged? Maximum Force 0.017180 0.000450 NO RMS Force 0.007046 0.000300 NO Maximum Displacement 0.141358 0.001800 NO RMS Displacement 0.044795 0.001200 NO Predicted change in Energy=-1.140272D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054901 -0.503858 0.181340 2 6 0 0.026520 0.247652 1.337013 3 6 0 1.216043 0.350677 2.030839 4 6 0 0.906172 -1.655706 3.170799 5 6 0 -0.308002 -1.918341 2.567657 6 6 0 -0.364772 -2.510242 1.321300 7 1 0 -0.949230 -0.513142 -0.414870 8 1 0 -0.888914 0.502334 1.848410 9 1 0 -1.182778 -1.400403 2.929482 10 1 0 0.502979 -3.024019 0.945624 11 1 0 -1.302989 -2.803694 0.886545 12 1 0 0.850998 -0.770636 -0.334673 13 1 0 1.312369 1.007474 2.876249 14 1 0 2.135603 0.093085 1.534707 15 1 0 1.787584 -2.160299 2.815004 16 1 0 0.958610 -1.283079 4.177664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380933 0.000000 3 C 2.401287 1.380933 0.000000 4 C 3.344739 2.785558 2.328326 0.000000 5 C 2.785558 2.513546 2.785558 1.380933 0.000000 6 C 2.328326 2.785558 3.344739 2.401287 1.380933 7 H 1.074885 2.144758 3.378770 4.195830 3.358753 8 H 2.118284 1.079078 2.118284 3.102932 2.591224 9 H 3.102932 2.591224 3.102932 2.118284 1.079078 10 H 2.691946 3.329269 3.615900 2.643151 2.123960 11 H 2.710034 3.358753 4.195830 3.378770 2.144758 12 H 1.076146 2.123960 2.643151 3.615900 3.329269 13 H 3.378770 2.144758 1.074885 2.710034 3.358753 14 H 2.643151 2.123960 1.076146 2.691946 3.329269 15 H 3.615900 3.329269 2.691946 1.076146 2.123960 16 H 4.195830 3.358753 2.710034 1.074885 2.144758 6 7 8 9 10 6 C 0.000000 7 H 2.710034 0.000000 8 H 3.102932 2.481384 0.000000 9 H 2.118284 3.467919 2.208049 0.000000 10 H 1.076146 3.203804 3.897122 3.068159 0.000000 11 H 1.074885 2.658092 3.467919 2.481384 1.820317 12 H 2.691946 1.820317 3.068159 3.897122 2.614960 13 H 4.195830 4.273004 2.481384 3.467919 4.542616 14 H 3.615900 3.699264 3.068159 3.897122 3.567747 15 H 2.643151 4.542616 3.897122 3.068159 2.427098 16 H 3.378770 5.032297 3.467919 2.481384 3.699264 11 12 13 14 15 11 H 0.000000 12 H 3.203804 0.000000 13 H 5.032297 3.699264 0.000000 14 H 4.542616 2.427098 1.820317 0.000000 15 H 3.699264 3.567747 3.203804 2.614960 0.000000 16 H 4.273004 4.542616 2.658092 3.203804 1.820317 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 -1.200643 1.164163 -0.203101 2 6 0 0.000000 1.256773 0.472809 3 6 0 1.200643 1.164163 -0.203101 4 6 0 1.200643 -1.164163 -0.203101 5 6 0 0.000000 -1.256773 0.472809 6 6 0 -1.200643 -1.164163 -0.203101 7 1 0 -2.136502 1.329046 0.299252 8 1 0 0.000000 1.104024 1.541022 9 1 0 0.000000 -1.104024 1.541022 10 1 0 -1.213549 -1.307480 -1.269584 11 1 0 -2.136502 -1.329046 0.299252 12 1 0 -1.213549 1.307480 -1.269584 13 1 0 2.136502 1.329046 0.299252 14 1 0 1.213549 1.307480 -1.269584 15 1 0 1.213549 -1.307480 -1.269584 16 1 0 2.136502 -1.329046 0.299252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4916402 3.6512441 2.3730915 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5749049528 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= 4895732. SCF Done: E(RHF) = -231.580154636 A.U. after 10 cycles Convg = 0.6759D-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 -0.005862331 -0.002186544 0.010611215 2 6 0.018250096 0.015003951 -0.019473513 3 6 -0.010405612 -0.005241278 0.003999753 4 6 -0.008313551 0.008304586 -0.003696554 5 6 0.011624324 -0.027897184 0.004901476 6 6 -0.003770270 0.011359320 0.002914908 7 1 -0.000137205 -0.002884216 0.003461483 8 1 0.003929512 0.008387776 -0.006575747 9 1 0.001009445 -0.010519336 0.004166641 10 1 -0.001251756 0.001207585 -0.000108966 11 1 0.000980313 0.004351588 -0.000649659 12 1 -0.001498598 -0.000390690 0.000799120 13 1 -0.001796022 -0.003999543 0.001047543 14 1 -0.001163340 -0.000165275 0.001286993 15 1 -0.000916498 0.001432999 0.000378907 16 1 -0.000678504 0.003236261 -0.003063599 ------------------------------------------------------------------- Cartesian Forces: Max 0.027897184 RMS 0.007682889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013491127 RMS 0.005337387 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 --- 0.04178 0.01609 0.01670 0.01948 0.02626 Eigenvalues --- 0.03714 0.00604 0.04719 0.05639 0.05763 Eigenvalues --- 0.06065 0.06132 0.06726 0.07281 0.07409 Eigenvalues --- 0.07733 0.07753 0.07850 0.07850 0.08621 Eigenvalues --- 0.09029 0.09244 0.13662 0.15150 0.15179 Eigenvalues --- 0.15542 0.17916 0.32686 0.34444 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34501 0.34618 0.38030 0.39840 0.40348 Eigenvalues --- 0.42028 0.589441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00034 0.00000 0.00000 -0.00034 0.00000 R6 R7 R8 R9 R10 1 0.46481 0.00000 0.00000 -0.00034 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00034 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.46481 0.00939 -0.03904 -0.03338 0.00000 A5 A6 A7 A8 A9 1 0.01193 -0.01193 -0.08925 -0.00939 0.03904 A10 A11 A12 A13 A14 1 -0.10140 0.03571 0.03338 -0.08925 0.03571 A15 A16 A17 A18 A19 1 -0.10140 0.03904 -0.00939 0.03338 0.00000 A20 A21 A22 A23 A24 1 -0.01193 0.01193 -0.03904 0.00939 -0.03338 A25 A26 A27 A28 A29 1 0.08925 0.10140 -0.03571 0.08925 -0.03571 A30 D1 D2 D3 D4 1 0.10140 0.22941 0.23152 0.04681 0.04892 D5 D6 D7 D8 D9 1 0.05036 0.22941 0.04681 0.05247 0.23152 D10 D11 D12 D13 D14 1 0.04892 0.00000 0.02808 0.04792 -0.04792 D15 D16 D17 D18 D19 1 -0.01984 0.00000 -0.02808 0.00000 0.01984 D20 D21 D22 D23 D24 1 -0.05036 -0.05247 -0.04681 -0.04892 -0.22941 D25 D26 D27 D28 D29 1 -0.23152 -0.04681 -0.22941 -0.04892 -0.23152 D30 D31 D32 D33 D34 1 0.05036 0.05247 0.00000 0.02808 0.04792 D35 D36 D37 D38 D39 1 -0.04792 -0.01984 0.00000 -0.02808 0.00000 D40 D41 D42 1 0.01984 -0.05036 -0.05247 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9304 Tangent TS vect // Eig F Eigenval 1 R1 0.05316 0.00034 0.00000 0.04178 2 R2 0.00454 0.00000 -0.02186 0.01609 3 R3 0.00340 0.00000 0.00000 0.01670 4 R4 -0.05316 -0.00034 0.00000 0.01948 5 R5 0.00000 0.00000 0.01480 0.02626 6 R6 0.57860 0.46481 0.00000 0.03714 7 R7 -0.00454 0.00000 0.00000 0.00604 8 R8 -0.00340 0.00000 0.00000 0.04719 9 R9 -0.05316 -0.00034 0.00000 0.05639 10 R10 -0.00340 0.00000 0.00000 0.05763 11 R11 -0.00454 0.00000 -0.01210 0.06065 12 R12 0.05316 0.00034 0.00000 0.06132 13 R13 0.00000 0.00000 0.00000 0.06726 14 R14 0.00340 0.00000 -0.00742 0.07281 15 R15 0.00454 0.00000 0.00000 0.07409 16 R16 -0.57860 -0.46481 0.00000 0.07733 17 A1 -0.02922 0.00939 0.00000 0.07753 18 A2 -0.01217 -0.03904 0.00000 0.07850 19 A3 -0.01923 -0.03338 -0.00060 0.07850 20 A4 0.00000 0.00000 0.00000 0.08621 21 A5 -0.01041 0.01193 0.00517 0.09029 22 A6 0.01041 -0.01193 0.00000 0.09244 23 A7 -0.10974 -0.08925 0.00000 0.13662 24 A8 0.02922 -0.00939 0.00000 0.15150 25 A9 0.01217 0.03904 0.00000 0.15179 26 A10 -0.03730 -0.10140 -0.01178 0.15542 27 A11 -0.00234 0.03571 0.00000 0.17916 28 A12 0.01923 0.03338 0.00459 0.32686 29 A13 -0.10974 -0.08925 -0.00088 0.34444 30 A14 -0.00234 0.03571 0.00000 0.34444 31 A15 -0.03730 -0.10140 0.00000 0.34444 32 A16 0.01217 0.03904 0.00000 0.34444 33 A17 0.02922 -0.00939 0.00000 0.34451 34 A18 0.01923 0.03338 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.01041 -0.01193 -0.00454 0.34501 37 A21 -0.01041 0.01193 0.00000 0.34618 38 A22 -0.01217 -0.03904 0.00000 0.38030 39 A23 -0.02922 0.00939 0.00000 0.39840 40 A24 -0.01923 -0.03338 -0.00182 0.40348 41 A25 0.10974 0.08925 0.00000 0.42028 42 A26 0.03730 0.10140 0.03738 0.58944 43 A27 0.00234 -0.03571 0.000001000.00000 44 A28 0.10974 0.08925 0.000001000.00000 45 A29 0.00234 -0.03571 0.000001000.00000 46 A30 0.03730 0.10140 0.000001000.00000 47 D1 0.16998 0.22941 0.000001000.00000 48 D2 0.16813 0.23152 0.000001000.00000 49 D3 -0.00233 0.04681 0.000001000.00000 50 D4 -0.00418 0.04892 0.000001000.00000 51 D5 0.06192 0.05036 0.000001000.00000 52 D6 0.16998 0.22941 0.000001000.00000 53 D7 -0.00233 0.04681 0.000001000.00000 54 D8 0.06007 0.05247 0.000001000.00000 55 D9 0.16813 0.23152 0.000001000.00000 56 D10 -0.00418 0.04892 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00925 0.02808 0.000001000.00000 59 D13 0.00147 0.04792 0.000001000.00000 60 D14 -0.00147 -0.04792 0.000001000.00000 61 D15 -0.01072 -0.01984 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00925 -0.02808 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01072 0.01984 0.000001000.00000 66 D20 -0.06192 -0.05036 0.000001000.00000 67 D21 -0.06007 -0.05247 0.000001000.00000 68 D22 0.00233 -0.04681 0.000001000.00000 69 D23 0.00418 -0.04892 0.000001000.00000 70 D24 -0.16998 -0.22941 0.000001000.00000 71 D25 -0.16813 -0.23152 0.000001000.00000 72 D26 0.00233 -0.04681 0.000001000.00000 73 D27 -0.16998 -0.22941 0.000001000.00000 74 D28 0.00418 -0.04892 0.000001000.00000 75 D29 -0.16813 -0.23152 0.000001000.00000 76 D30 0.06192 0.05036 0.000001000.00000 77 D31 0.06007 0.05247 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00925 0.02808 0.000001000.00000 80 D34 0.00147 0.04792 0.000001000.00000 81 D35 -0.00147 -0.04792 0.000001000.00000 82 D36 -0.01072 -0.01984 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00925 -0.02808 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01072 0.01984 0.000001000.00000 87 D41 -0.06192 -0.05036 0.000001000.00000 88 D42 -0.06007 -0.05247 0.000001000.00000 RFO step: Lambda0=4.178345704D-02 Lambda=-2.25975872D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.04354539 RMS(Int)= 0.00102646 Iteration 2 RMS(Cart)= 0.00155902 RMS(Int)= 0.00020440 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00020440 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60959 -0.00870 0.00000 -0.00222 -0.00222 2.60736 R2 2.03124 -0.00178 0.00000 -0.00192 -0.00192 2.02932 R3 2.03362 -0.00155 0.00000 -0.00160 -0.00160 2.03202 R4 2.60959 -0.00870 0.00000 -0.00222 -0.00222 2.60736 R5 2.03916 -0.00447 0.00000 -0.00049 -0.00049 2.03867 R6 4.39990 0.00495 0.00000 -0.10769 -0.10771 4.29219 R7 2.03124 -0.00178 0.00000 -0.00192 -0.00192 2.02932 R8 2.03362 -0.00155 0.00000 -0.00160 -0.00160 2.03202 R9 2.60959 -0.00870 0.00000 -0.00222 -0.00222 2.60736 R10 2.03362 -0.00155 0.00000 -0.00160 -0.00160 2.03202 R11 2.03124 -0.00178 0.00000 -0.00192 -0.00192 2.02932 R12 2.60959 -0.00870 0.00000 -0.00222 -0.00222 2.60736 R13 2.03916 -0.00447 0.00000 -0.00049 -0.00049 2.03867 R14 2.03362 -0.00155 0.00000 -0.00160 -0.00160 2.03202 R15 2.03124 -0.00178 0.00000 -0.00192 -0.00192 2.02932 R16 4.39990 0.00495 0.00000 -0.10771 -0.10771 4.29219 A1 2.11525 -0.00106 0.00000 -0.00228 -0.00253 2.11272 A2 2.07894 -0.00002 0.00000 -0.00014 0.00040 2.07934 A3 2.01783 0.00118 0.00000 0.00185 0.00158 2.01941 A4 2.10815 0.00651 0.00000 -0.00498 -0.00520 2.10295 A5 2.06580 -0.00395 0.00000 -0.00247 -0.00266 2.06314 A6 2.06580 -0.00395 0.00000 -0.00247 -0.00266 2.06314 A7 1.63791 0.00707 0.00000 0.04283 0.04273 1.68064 A8 2.11525 -0.00106 0.00000 -0.00228 -0.00253 2.11272 A9 2.07894 -0.00002 0.00000 -0.00014 0.00040 2.07934 A10 1.72480 0.00179 0.00000 -0.00112 -0.00118 1.72362 A11 1.70437 -0.00955 0.00000 -0.04243 -0.04243 1.66194 A12 2.01783 0.00118 0.00000 0.00185 0.00158 2.01941 A13 1.63791 0.00707 0.00000 0.04283 0.04273 1.68064 A14 1.70437 -0.00955 0.00000 -0.04243 -0.04243 1.66194 A15 1.72480 0.00179 0.00000 -0.00112 -0.00118 1.72362 A16 2.07894 -0.00002 0.00000 -0.00014 0.00040 2.07934 A17 2.11525 -0.00106 0.00000 -0.00228 -0.00253 2.11272 A18 2.01783 0.00118 0.00000 0.00185 0.00158 2.01941 A19 2.10815 0.00651 0.00000 -0.00498 -0.00520 2.10295 A20 2.06580 -0.00395 0.00000 -0.00247 -0.00266 2.06314 A21 2.06580 -0.00395 0.00000 -0.00247 -0.00266 2.06314 A22 2.07894 -0.00002 0.00000 -0.00014 0.00040 2.07934 A23 2.11525 -0.00106 0.00000 -0.00228 -0.00253 2.11272 A24 2.01783 0.00118 0.00000 0.00185 0.00158 2.01941 A25 1.63791 0.00707 0.00000 0.04283 0.04273 1.68064 A26 1.72480 0.00179 0.00000 -0.00112 -0.00118 1.72362 A27 1.70437 -0.00955 0.00000 -0.04243 -0.04243 1.66194 A28 1.63791 0.00707 0.00000 0.04283 0.04273 1.68064 A29 1.70437 -0.00955 0.00000 -0.04243 -0.04243 1.66194 A30 1.72480 0.00179 0.00000 -0.00112 -0.00118 1.72362 D1 -3.03791 -0.00709 0.00000 -0.05011 -0.05014 -3.08805 D2 0.42107 -0.00140 0.00000 -0.01449 -0.01450 0.40657 D3 -0.30995 -0.00654 0.00000 -0.05125 -0.05128 -0.36122 D4 -3.13415 -0.00084 0.00000 -0.01562 -0.01564 3.13339 D5 -1.45223 0.01349 0.00000 0.07556 0.07557 -1.37666 D6 3.03791 0.00709 0.00000 0.05012 0.05014 3.08805 D7 0.30995 0.00654 0.00000 0.05125 0.05128 0.36122 D8 1.37198 0.00779 0.00000 0.03993 0.03993 1.41191 D9 -0.42107 0.00140 0.00000 0.01450 0.01450 -0.40657 D10 3.13415 0.00084 0.00000 0.01563 0.01564 -3.13339 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09563 -0.00013 0.00000 0.00158 0.00105 2.09668 D13 -2.13622 -0.00083 0.00000 -0.00716 -0.00741 -2.14363 D14 2.13622 0.00083 0.00000 0.00716 0.00741 2.14363 D15 -2.05134 0.00070 0.00000 0.00873 0.00846 -2.04287 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09563 0.00013 0.00000 -0.00158 -0.00105 -2.09668 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05134 -0.00070 0.00000 -0.00873 -0.00846 2.04287 D20 1.45223 -0.01349 0.00000 -0.07556 -0.07557 1.37666 D21 -1.37198 -0.00779 0.00000 -0.03993 -0.03993 -1.41191 D22 -0.30995 -0.00654 0.00000 -0.05125 -0.05128 -0.36122 D23 -3.13415 -0.00084 0.00000 -0.01563 -0.01564 3.13339 D24 -3.03791 -0.00709 0.00000 -0.05012 -0.05014 -3.08805 D25 0.42107 -0.00140 0.00000 -0.01450 -0.01450 0.40657 D26 0.30995 0.00654 0.00000 0.05125 0.05128 0.36122 D27 3.03791 0.00709 0.00000 0.05011 0.05014 3.08805 D28 3.13415 0.00084 0.00000 0.01562 0.01564 -3.13339 D29 -0.42107 0.00140 0.00000 0.01449 0.01450 -0.40657 D30 1.45223 -0.01349 0.00000 -0.07556 -0.07557 1.37666 D31 -1.37198 -0.00779 0.00000 -0.03993 -0.03993 -1.41191 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09563 0.00013 0.00000 -0.00158 -0.00105 -2.09668 D34 2.13622 0.00083 0.00000 0.00716 0.00741 2.14363 D35 -2.13622 -0.00083 0.00000 -0.00716 -0.00741 -2.14363 D36 2.05134 -0.00070 0.00000 -0.00873 -0.00846 2.04287 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09563 -0.00013 0.00000 0.00158 0.00105 2.09668 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05134 0.00070 0.00000 0.00873 0.00846 -2.04287 D41 -1.45223 0.01349 0.00000 0.07556 0.07557 -1.37666 D42 1.37198 0.00779 0.00000 0.03993 0.03993 1.41191 Item Value Threshold Converged? Maximum Force 0.013491 0.000450 NO RMS Force 0.005337 0.000300 NO Maximum Displacement 0.146469 0.001800 NO RMS Displacement 0.043501 0.001200 NO Predicted change in Energy=-8.872691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059820 -0.526295 0.198721 2 6 0 0.034677 0.271834 1.320234 3 6 0 1.208161 0.326249 2.043909 4 6 0 0.905875 -1.631018 3.155963 5 6 0 -0.307867 -1.946102 2.580391 6 6 0 -0.362106 -2.483562 1.310774 7 1 0 -0.951930 -0.538382 -0.398935 8 1 0 -0.878363 0.579842 1.805348 9 1 0 -1.195991 -1.476762 2.973842 10 1 0 0.512249 -2.961682 0.906830 11 1 0 -1.297728 -2.777383 0.873191 12 1 0 0.840586 -0.835740 -0.301059 13 1 0 1.307697 0.980909 2.889315 14 1 0 2.128144 0.029966 1.572617 15 1 0 1.799807 -2.095976 2.780507 16 1 0 0.961900 -1.258093 4.161441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379758 0.000000 3 C 2.395690 1.379758 0.000000 4 C 3.301252 2.783834 2.271329 0.000000 5 C 2.783834 2.573825 2.783834 1.379758 0.000000 6 C 2.271329 2.783834 3.301252 2.395690 1.379758 7 H 1.073870 2.141351 3.373584 4.157234 3.357510 8 H 2.115373 1.078818 2.115373 3.145722 2.703063 9 H 3.145722 2.703063 3.145722 2.115373 1.078818 10 H 2.599960 3.294633 3.547919 2.642765 2.122451 11 H 2.656073 3.357510 4.157234 3.373584 2.141351 12 H 1.075299 2.122451 2.642765 3.547919 3.294633 13 H 3.373584 2.141351 1.073870 2.656073 3.357510 14 H 2.642765 2.122451 1.075299 2.599960 3.294633 15 H 3.547919 3.294633 2.599960 1.075299 2.122451 16 H 4.157234 3.357510 2.656073 1.073870 2.141351 6 7 8 9 10 6 C 0.000000 7 H 2.656073 0.000000 8 H 3.145722 2.472792 0.000000 9 H 2.115373 3.509380 2.386605 0.000000 10 H 1.075299 3.117889 3.909416 3.065226 0.000000 11 H 1.073870 2.598270 3.509380 2.472792 1.819647 12 H 2.599960 1.819647 3.065226 3.909416 2.467070 13 H 4.157234 4.269279 2.472792 3.509380 4.484084 14 H 3.547919 3.700931 3.065226 3.909416 3.464729 15 H 2.642765 4.484084 3.909416 3.065226 2.432677 16 H 3.373584 4.997775 3.509380 2.472792 3.700931 11 12 13 14 15 11 H 0.000000 12 H 3.117889 0.000000 13 H 4.997775 3.700931 0.000000 14 H 4.484084 2.432677 1.819647 0.000000 15 H 3.700931 3.464729 3.117889 2.467070 0.000000 16 H 4.269279 4.484084 2.598270 3.117889 1.819647 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 -1.197845 1.135664 -0.200266 2 6 0 0.000000 1.286912 0.467584 3 6 0 1.197845 1.135664 -0.200266 4 6 0 1.197845 -1.135664 -0.200266 5 6 0 0.000000 -1.286912 0.467584 6 6 0 -1.197845 -1.135664 -0.200266 7 1 0 -2.134640 1.299135 0.298623 8 1 0 0.000000 1.193302 1.542332 9 1 0 0.000000 -1.193302 1.542332 10 1 0 -1.216338 -1.233535 -1.270942 11 1 0 -2.134640 -1.299135 0.298623 12 1 0 -1.216338 1.233535 -1.270942 13 1 0 2.134640 1.299135 0.298623 14 1 0 1.216338 1.233535 -1.270942 15 1 0 1.216338 -1.233535 -1.270942 16 1 0 2.134640 -1.299135 0.298623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5108564 3.7080228 2.3989321 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3955031404 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= 4895732. SCF Done: E(RHF) = -231.589024395 A.U. after 10 cycles Convg = 0.6390D-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 -0.005998782 -0.003238556 0.008482352 2 6 0.014704852 0.009229554 -0.014369304 3 6 -0.008333637 -0.004808426 0.005084631 4 6 -0.006272876 0.008534771 -0.002496526 5 6 0.010194331 -0.019975569 0.002224069 6 6 -0.003938022 0.010104641 0.000901195 7 1 -0.000225657 -0.001580743 0.002019450 8 1 0.003459776 0.006867218 -0.005550401 9 1 0.001038745 -0.008808694 0.003356128 10 1 -0.001164089 -0.000228377 0.000275507 11 1 0.000408089 0.002522692 -0.000311984 12 1 -0.001034564 0.000610281 -0.000200991 13 1 -0.001150236 -0.002202396 0.000673986 14 1 -0.000520957 0.000955611 0.000546419 15 1 -0.000650482 0.000116953 0.001022917 16 1 -0.000516490 0.001901039 -0.001657448 ------------------------------------------------------------------- Cartesian Forces: Max 0.019975569 RMS 0.005954339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010128005 RMS 0.003893203 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 --- 0.04135 0.01608 0.01639 0.01961 0.02708 Eigenvalues --- 0.03827 0.00596 0.04923 0.05560 0.05788 Eigenvalues --- 0.06216 0.06344 0.06761 0.07096 0.07156 Eigenvalues --- 0.07808 0.07875 0.07888 0.07921 0.08857 Eigenvalues --- 0.08943 0.09222 0.14213 0.14983 0.14997 Eigenvalues --- 0.15510 0.18193 0.32611 0.34444 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34503 0.34618 0.38017 0.39832 0.40353 Eigenvalues --- 0.41966 0.585531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00048 0.00000 0.00000 -0.00048 0.00000 R6 R7 R8 R9 R10 1 0.44557 0.00000 0.00000 -0.00048 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00048 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.44557 0.01958 -0.04438 -0.03676 0.00000 A5 A6 A7 A8 A9 1 0.01340 -0.01340 -0.08594 -0.01958 0.04438 A10 A11 A12 A13 A14 1 -0.10316 0.04045 0.03676 -0.08594 0.04045 A15 A16 A17 A18 A19 1 -0.10316 0.04438 -0.01958 0.03676 0.00000 A20 A21 A22 A23 A24 1 -0.01340 0.01340 -0.04438 0.01958 -0.03676 A25 A26 A27 A28 A29 1 0.08594 0.10316 -0.04045 0.08594 -0.04045 A30 D1 D2 D3 D4 1 0.10316 0.23269 0.23533 0.05421 0.05686 D5 D6 D7 D8 D9 1 0.04821 0.23269 0.05421 0.05086 0.23533 D10 D11 D12 D13 D14 1 0.05686 0.00000 0.03800 0.06597 -0.06597 D15 D16 D17 D18 D19 1 -0.02797 0.00000 -0.03800 0.00000 0.02797 D20 D21 D22 D23 D24 1 -0.04821 -0.05086 -0.05421 -0.05686 -0.23269 D25 D26 D27 D28 D29 1 -0.23533 -0.05421 -0.23269 -0.05686 -0.23533 D30 D31 D32 D33 D34 1 0.04821 0.05086 0.00000 0.03800 0.06597 D35 D36 D37 D38 D39 1 -0.06597 -0.02797 0.00000 -0.03800 0.00000 D40 D41 D42 1 0.02797 -0.04821 -0.05086 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9098 Tangent TS vect // Eig F Eigenval 1 R1 0.05308 0.00048 0.00000 0.04135 2 R2 0.00454 0.00000 0.00000 0.01608 3 R3 0.00340 0.00000 -0.01711 0.01639 4 R4 -0.05308 -0.00048 0.00000 0.01961 5 R5 0.00000 0.00000 0.01182 0.02708 6 R6 0.57940 0.44557 0.00000 0.03827 7 R7 -0.00454 0.00000 0.00000 0.00596 8 R8 -0.00340 0.00000 0.00000 0.04923 9 R9 -0.05308 -0.00048 0.00000 0.05560 10 R10 -0.00340 0.00000 0.00000 0.05788 11 R11 -0.00454 0.00000 0.00000 0.06216 12 R12 0.05308 0.00048 -0.00817 0.06344 13 R13 0.00000 0.00000 0.00000 0.06761 14 R14 0.00340 0.00000 -0.00690 0.07096 15 R15 0.00454 0.00000 0.00000 0.07156 16 R16 -0.57940 -0.44557 0.00000 0.07808 17 A1 -0.03155 0.01958 0.00000 0.07875 18 A2 -0.01095 -0.04438 0.00000 0.07888 19 A3 -0.01843 -0.03676 0.00099 0.07921 20 A4 0.00000 0.00000 0.00000 0.08857 21 A5 -0.01005 0.01340 0.00000 0.08943 22 A6 0.01005 -0.01340 0.00346 0.09222 23 A7 -0.10954 -0.08594 0.00000 0.14213 24 A8 0.03155 -0.01958 0.00000 0.14983 25 A9 0.01095 0.04438 0.00000 0.14997 26 A10 -0.03786 -0.10316 -0.00767 0.15510 27 A11 -0.00204 0.04045 0.00000 0.18193 28 A12 0.01843 0.03676 0.00393 0.32611 29 A13 -0.10954 -0.08594 -0.00071 0.34444 30 A14 -0.00204 0.04045 0.00000 0.34444 31 A15 -0.03786 -0.10316 0.00000 0.34444 32 A16 0.01095 0.04438 0.00000 0.34444 33 A17 0.03155 -0.01958 0.00000 0.34451 34 A18 0.01843 0.03676 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.01005 -0.01340 -0.00260 0.34503 37 A21 -0.01005 0.01340 0.00000 0.34618 38 A22 -0.01095 -0.04438 0.00000 0.38017 39 A23 -0.03155 0.01958 0.00000 0.39832 40 A24 -0.01843 -0.03676 0.00110 0.40353 41 A25 0.10954 0.08594 0.00000 0.41966 42 A26 0.03786 0.10316 0.02629 0.58553 43 A27 0.00204 -0.04045 0.000001000.00000 44 A28 0.10954 0.08594 0.000001000.00000 45 A29 0.00204 -0.04045 0.000001000.00000 46 A30 0.03786 0.10316 0.000001000.00000 47 D1 0.16945 0.23269 0.000001000.00000 48 D2 0.16747 0.23533 0.000001000.00000 49 D3 -0.00263 0.05421 0.000001000.00000 50 D4 -0.00462 0.05686 0.000001000.00000 51 D5 0.06144 0.04821 0.000001000.00000 52 D6 0.16945 0.23269 0.000001000.00000 53 D7 -0.00263 0.05421 0.000001000.00000 54 D8 0.05946 0.05086 0.000001000.00000 55 D9 0.16747 0.23533 0.000001000.00000 56 D10 -0.00462 0.05686 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00778 0.03800 0.000001000.00000 59 D13 0.00386 0.06597 0.000001000.00000 60 D14 -0.00386 -0.06597 0.000001000.00000 61 D15 -0.01164 -0.02797 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00778 -0.03800 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01164 0.02797 0.000001000.00000 66 D20 -0.06144 -0.04821 0.000001000.00000 67 D21 -0.05946 -0.05086 0.000001000.00000 68 D22 0.00263 -0.05421 0.000001000.00000 69 D23 0.00462 -0.05686 0.000001000.00000 70 D24 -0.16945 -0.23269 0.000001000.00000 71 D25 -0.16747 -0.23533 0.000001000.00000 72 D26 0.00263 -0.05421 0.000001000.00000 73 D27 -0.16945 -0.23269 0.000001000.00000 74 D28 0.00462 -0.05686 0.000001000.00000 75 D29 -0.16747 -0.23533 0.000001000.00000 76 D30 0.06144 0.04821 0.000001000.00000 77 D31 0.05946 0.05086 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00778 0.03800 0.000001000.00000 80 D34 0.00386 0.06597 0.000001000.00000 81 D35 -0.00386 -0.06597 0.000001000.00000 82 D36 -0.01164 -0.02797 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00778 -0.03800 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01164 0.02797 0.000001000.00000 87 D41 -0.06144 -0.04821 0.000001000.00000 88 D42 -0.05946 -0.05086 0.000001000.00000 RFO step: Lambda0=4.134930842D-02 Lambda=-1.55323633D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.04036625 RMS(Int)= 0.00096116 Iteration 2 RMS(Cart)= 0.00147851 RMS(Int)= 0.00018966 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00018965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60736 -0.00507 0.00000 0.00093 0.00093 2.60829 R2 2.02932 -0.00092 0.00000 -0.00080 -0.00080 2.02852 R3 2.03202 -0.00095 0.00000 -0.00118 -0.00118 2.03084 R4 2.60736 -0.00507 0.00000 0.00093 0.00093 2.60829 R5 2.03867 -0.00346 0.00000 -0.00075 -0.00075 2.03792 R6 4.29219 0.00338 0.00000 -0.10581 -0.10580 4.18639 R7 2.02932 -0.00092 0.00000 -0.00080 -0.00080 2.02852 R8 2.03202 -0.00095 0.00000 -0.00118 -0.00118 2.03084 R9 2.60736 -0.00507 0.00000 0.00093 0.00093 2.60829 R10 2.03202 -0.00095 0.00000 -0.00118 -0.00118 2.03084 R11 2.02932 -0.00092 0.00000 -0.00080 -0.00080 2.02852 R12 2.60736 -0.00507 0.00000 0.00093 0.00093 2.60829 R13 2.03867 -0.00346 0.00000 -0.00075 -0.00075 2.03792 R14 2.03202 -0.00095 0.00000 -0.00118 -0.00118 2.03084 R15 2.02932 -0.00092 0.00000 -0.00080 -0.00080 2.02852 R16 4.29219 0.00338 0.00000 -0.10580 -0.10580 4.18639 A1 2.11272 -0.00086 0.00000 -0.00297 -0.00336 2.10936 A2 2.07934 0.00002 0.00000 -0.00153 -0.00115 2.07819 A3 2.01941 0.00058 0.00000 -0.00164 -0.00174 2.01767 A4 2.10295 0.00541 0.00000 -0.00214 -0.00236 2.10059 A5 2.06314 -0.00322 0.00000 -0.00313 -0.00321 2.05994 A6 2.06314 -0.00322 0.00000 -0.00313 -0.00321 2.05994 A7 1.68064 0.00493 0.00000 0.04096 0.04061 1.72125 A8 2.11272 -0.00086 0.00000 -0.00297 -0.00336 2.10936 A9 2.07934 0.00002 0.00000 -0.00153 -0.00115 2.07819 A10 1.72362 0.00190 0.00000 0.00502 0.00507 1.72869 A11 1.66194 -0.00650 0.00000 -0.03275 -0.03265 1.62929 A12 2.01941 0.00058 0.00000 -0.00164 -0.00174 2.01767 A13 1.68064 0.00493 0.00000 0.04096 0.04061 1.72125 A14 1.66194 -0.00650 0.00000 -0.03275 -0.03265 1.62929 A15 1.72362 0.00190 0.00000 0.00502 0.00507 1.72869 A16 2.07934 0.00002 0.00000 -0.00153 -0.00115 2.07819 A17 2.11272 -0.00086 0.00000 -0.00297 -0.00336 2.10936 A18 2.01941 0.00058 0.00000 -0.00164 -0.00174 2.01767 A19 2.10295 0.00541 0.00000 -0.00214 -0.00236 2.10059 A20 2.06314 -0.00322 0.00000 -0.00313 -0.00321 2.05994 A21 2.06314 -0.00322 0.00000 -0.00313 -0.00321 2.05994 A22 2.07934 0.00002 0.00000 -0.00153 -0.00115 2.07819 A23 2.11272 -0.00086 0.00000 -0.00297 -0.00336 2.10936 A24 2.01941 0.00058 0.00000 -0.00164 -0.00174 2.01767 A25 1.68064 0.00493 0.00000 0.04096 0.04061 1.72125 A26 1.72362 0.00190 0.00000 0.00502 0.00507 1.72869 A27 1.66194 -0.00650 0.00000 -0.03275 -0.03265 1.62929 A28 1.68064 0.00493 0.00000 0.04096 0.04061 1.72125 A29 1.66194 -0.00650 0.00000 -0.03275 -0.03265 1.62929 A30 1.72362 0.00190 0.00000 0.00502 0.00507 1.72869 D1 -3.08805 -0.00488 0.00000 -0.04163 -0.04174 -3.12979 D2 0.40657 -0.00091 0.00000 -0.01449 -0.01454 0.39203 D3 -0.36122 -0.00545 0.00000 -0.05894 -0.05895 -0.42017 D4 3.13339 -0.00148 0.00000 -0.03180 -0.03174 3.10165 D5 -1.37666 0.01013 0.00000 0.07343 0.07351 -1.30315 D6 3.08805 0.00488 0.00000 0.04163 0.04174 3.12979 D7 0.36122 0.00545 0.00000 0.05894 0.05895 0.42017 D8 1.41191 0.00616 0.00000 0.04629 0.04631 1.45822 D9 -0.40657 0.00091 0.00000 0.01449 0.01454 -0.39203 D10 -3.13339 0.00148 0.00000 0.03180 0.03174 -3.10165 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09668 -0.00031 0.00000 -0.00052 -0.00093 2.09575 D13 -2.14363 -0.00080 0.00000 -0.00849 -0.00886 -2.15249 D14 2.14363 0.00080 0.00000 0.00849 0.00886 2.15249 D15 -2.04287 0.00048 0.00000 0.00797 0.00792 -2.03495 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09668 0.00031 0.00000 0.00052 0.00093 -2.09575 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04287 -0.00048 0.00000 -0.00797 -0.00792 2.03495 D20 1.37666 -0.01013 0.00000 -0.07343 -0.07351 1.30315 D21 -1.41191 -0.00616 0.00000 -0.04629 -0.04631 -1.45822 D22 -0.36122 -0.00545 0.00000 -0.05894 -0.05895 -0.42017 D23 3.13339 -0.00148 0.00000 -0.03180 -0.03174 3.10165 D24 -3.08805 -0.00488 0.00000 -0.04163 -0.04174 -3.12979 D25 0.40657 -0.00091 0.00000 -0.01449 -0.01454 0.39203 D26 0.36122 0.00545 0.00000 0.05894 0.05895 0.42017 D27 3.08805 0.00488 0.00000 0.04163 0.04174 3.12979 D28 -3.13339 0.00148 0.00000 0.03180 0.03174 -3.10165 D29 -0.40657 0.00091 0.00000 0.01449 0.01454 -0.39203 D30 1.37666 -0.01013 0.00000 -0.07343 -0.07351 1.30315 D31 -1.41191 -0.00616 0.00000 -0.04629 -0.04631 -1.45822 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09668 0.00031 0.00000 0.00052 0.00093 -2.09575 D34 2.14363 0.00080 0.00000 0.00849 0.00886 2.15249 D35 -2.14363 -0.00080 0.00000 -0.00849 -0.00886 -2.15249 D36 2.04287 -0.00048 0.00000 -0.00797 -0.00792 2.03495 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09668 -0.00031 0.00000 -0.00052 -0.00093 2.09575 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04287 0.00048 0.00000 0.00797 0.00792 -2.03495 D41 -1.37666 0.01013 0.00000 0.07343 0.07351 -1.30315 D42 1.41191 0.00616 0.00000 0.04629 0.04631 1.45822 Item Value Threshold Converged? Maximum Force 0.010128 0.000450 NO RMS Force 0.003893 0.000300 NO Maximum Displacement 0.153345 0.001800 NO RMS Displacement 0.040266 0.001200 NO Predicted change in Energy=-6.386744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066395 -0.548966 0.214209 2 6 0 0.046491 0.292139 1.302734 3 6 0 1.201182 0.303306 2.058809 4 6 0 0.906347 -1.605714 3.143451 5 6 0 -0.303410 -1.973430 2.589954 6 6 0 -0.361229 -2.457986 1.298851 7 1 0 -0.956480 -0.556524 -0.385775 8 1 0 -0.860787 0.656324 1.757933 9 1 0 -1.202760 -1.557909 3.015986 10 1 0 0.515064 -2.909437 0.870798 11 1 0 -1.296240 -2.756434 0.864140 12 1 0 0.826622 -0.892137 -0.275364 13 1 0 1.301802 0.961861 2.900516 14 1 0 2.122299 -0.020971 1.610127 15 1 0 1.810741 -2.038271 2.756290 16 1 0 0.962042 -1.238048 4.150431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380248 0.000000 3 C 2.394925 1.380248 0.000000 4 C 3.262422 2.780187 2.215340 0.000000 5 C 2.780187 2.629101 2.780187 1.380248 0.000000 6 C 2.215340 2.780187 3.262422 2.394925 1.380248 7 H 1.073448 2.139449 3.372062 4.126301 3.359924 8 H 2.113496 1.078421 2.113496 3.187357 2.813990 9 H 3.187357 2.813990 3.187357 2.113496 1.078421 10 H 2.518140 3.264386 3.493400 2.649103 2.121675 11 H 2.609185 3.359924 4.126301 3.372062 2.139449 12 H 1.074676 2.121675 2.649103 3.493400 3.264386 13 H 3.372062 2.139449 1.073448 2.609185 3.359924 14 H 2.649103 2.121675 1.074676 2.518140 3.264386 15 H 3.493400 3.264386 2.518140 1.074676 2.121675 16 H 4.126301 3.359924 2.609185 1.073448 2.139449 6 7 8 9 10 6 C 0.000000 7 H 2.609185 0.000000 8 H 3.187357 2.464882 0.000000 9 H 2.113496 3.554631 2.569528 0.000000 10 H 1.074676 3.046410 3.923599 3.062577 0.000000 11 H 1.073448 2.552905 3.554631 2.464882 1.817767 12 H 2.518140 1.817767 3.062577 3.923599 2.340995 13 H 4.126301 4.266737 2.464882 3.554631 4.441358 14 H 3.493400 3.708008 3.062577 3.923599 3.387188 15 H 2.649103 4.441358 3.923599 3.062577 2.448017 16 H 3.372062 4.972159 3.554631 2.464882 3.708008 11 12 13 14 15 11 H 0.000000 12 H 3.046410 0.000000 13 H 4.972159 3.708008 0.000000 14 H 4.441358 2.448017 1.817767 0.000000 15 H 3.708008 3.387188 3.046410 2.340995 0.000000 16 H 4.266737 4.441358 2.552905 3.046410 1.817767 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 -1.197463 1.107670 -0.196097 2 6 0 0.000000 1.314550 0.458402 3 6 0 1.197463 1.107670 -0.196097 4 6 0 1.197463 -1.107670 -0.196097 5 6 0 0.000000 -1.314550 0.458402 6 6 0 -1.197463 -1.107670 -0.196097 7 1 0 -2.133368 1.276453 0.301780 8 1 0 0.000000 1.284764 1.536411 9 1 0 0.000000 -1.284764 1.536411 10 1 0 -1.224008 -1.170497 -1.268607 11 1 0 -2.133368 -1.276453 0.301780 12 1 0 -1.224008 1.170497 -1.268607 13 1 0 2.133368 1.276453 0.301780 14 1 0 1.224008 1.170497 -1.268607 15 1 0 1.224008 -1.170497 -1.268607 16 1 0 2.133368 -1.276453 0.301780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5240429 3.7636547 2.4180868 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0846601875 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= 4895732. SCF Done: E(RHF) = -231.595370215 A.U. after 10 cycles Convg = 0.5831D-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 -0.005215023 -0.002548793 0.006685595 2 6 0.011413416 0.004917922 -0.010115357 3 6 -0.006783914 -0.003603657 0.004402518 4 6 -0.005143283 0.007019242 -0.001633057 5 6 0.008562832 -0.013539291 0.000371414 6 6 -0.003574393 0.008074105 0.000650020 7 1 -0.000183379 -0.000565138 0.001049811 8 1 0.003000612 0.005368063 -0.004542207 9 1 0.001071096 -0.007125335 0.002556124 10 1 -0.001014668 -0.001352378 0.000622333 11 1 0.000089556 0.001202081 0.000045736 12 1 -0.000587424 0.001413973 -0.000949415 13 1 -0.000723669 -0.000928409 0.000263570 14 1 -0.000016890 0.001797579 -0.000119163 15 1 -0.000444133 -0.000968772 0.001452585 16 1 -0.000450735 0.000838809 -0.000740505 ------------------------------------------------------------------- Cartesian Forces: Max 0.013539291 RMS 0.004478679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007124565 RMS 0.002773764 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 --- 0.04083 0.01541 0.01696 0.01970 0.02737 Eigenvalues --- 0.03926 0.00591 0.05083 0.05479 0.05870 Eigenvalues --- 0.06275 0.06541 0.06727 0.06905 0.07019 Eigenvalues --- 0.07889 0.07961 0.08014 0.08020 0.08704 Eigenvalues --- 0.09124 0.09427 0.14761 0.14854 0.14857 Eigenvalues --- 0.15509 0.18487 0.32525 0.34444 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34504 0.34618 0.38006 0.39848 0.40313 Eigenvalues --- 0.41882 0.582451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00054 0.00000 0.00000 -0.00054 0.00000 R6 R7 R8 R9 R10 1 0.42023 0.00000 0.00000 -0.00054 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00054 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.42023 0.02967 -0.05078 -0.04028 0.00000 A5 A6 A7 A8 A9 1 0.01451 -0.01451 -0.08145 -0.02967 0.05078 A10 A11 A12 A13 A14 1 -0.10479 0.04694 0.04028 -0.08145 0.04694 A15 A16 A17 A18 A19 1 -0.10479 0.05078 -0.02967 0.04028 0.00000 A20 A21 A22 A23 A24 1 -0.01451 0.01451 -0.05078 0.02967 -0.04028 A25 A26 A27 A28 A29 1 0.08145 0.10479 -0.04694 0.08145 -0.04694 A30 D1 D2 D3 D4 1 0.10479 0.23582 0.23890 0.06431 0.06740 D5 D6 D7 D8 D9 1 0.04502 0.23582 0.06431 0.04811 0.23890 D10 D11 D12 D13 D14 1 0.06740 0.00000 0.04912 0.08485 -0.08485 D15 D16 D17 D18 D19 1 -0.03572 0.00000 -0.04912 0.00000 0.03572 D20 D21 D22 D23 D24 1 -0.04502 -0.04811 -0.06431 -0.06740 -0.23582 D25 D26 D27 D28 D29 1 -0.23890 -0.06431 -0.23582 -0.06740 -0.23890 D30 D31 D32 D33 D34 1 0.04502 0.04811 0.00000 0.04912 0.08485 D35 D36 D37 D38 D39 1 -0.08485 -0.03572 0.00000 -0.04912 0.00000 D40 D41 D42 1 0.03572 -0.04502 -0.04811 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8808 Tangent TS vect // Eig F Eigenval 1 R1 0.05293 0.00054 0.00000 0.04083 2 R2 0.00454 0.00000 0.00000 0.01541 3 R3 0.00340 0.00000 -0.01243 0.01696 4 R4 -0.05293 -0.00054 0.00000 0.01970 5 R5 0.00000 0.00000 0.00832 0.02737 6 R6 0.58040 0.42023 0.00000 0.03926 7 R7 -0.00454 0.00000 0.00000 0.00591 8 R8 -0.00340 0.00000 0.00000 0.05083 9 R9 -0.05293 -0.00054 0.00000 0.05479 10 R10 -0.00340 0.00000 0.00000 0.05870 11 R11 -0.00454 0.00000 0.00000 0.06275 12 R12 0.05293 0.00054 -0.00234 0.06541 13 R13 0.00000 0.00000 0.00000 0.06727 14 R14 0.00340 0.00000 0.00000 0.06905 15 R15 0.00454 0.00000 -0.00627 0.07019 16 R16 -0.58040 -0.42023 0.00000 0.07889 17 A1 -0.03464 0.02967 0.00000 0.07961 18 A2 -0.01071 -0.05078 0.00000 0.08014 19 A3 -0.01827 -0.04028 0.00169 0.08020 20 A4 0.00000 0.00000 0.00000 0.08704 21 A5 -0.00952 0.01451 0.00000 0.09124 22 A6 0.00952 -0.01451 0.00224 0.09427 23 A7 -0.10946 -0.08145 0.00000 0.14761 24 A8 0.03464 -0.02967 0.00000 0.14854 25 A9 0.01071 0.05078 0.00000 0.14857 26 A10 -0.03857 -0.10479 -0.00502 0.15509 27 A11 -0.00164 0.04694 0.00000 0.18487 28 A12 0.01827 0.04028 0.00318 0.32525 29 A13 -0.10946 -0.08145 -0.00041 0.34444 30 A14 -0.00164 0.04694 0.00000 0.34444 31 A15 -0.03857 -0.10479 0.00000 0.34444 32 A16 0.01071 0.05078 0.00000 0.34444 33 A17 0.03464 -0.02967 0.00000 0.34451 34 A18 0.01827 0.04028 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00952 -0.01451 -0.00136 0.34504 37 A21 -0.00952 0.01451 0.00000 0.34618 38 A22 -0.01071 -0.05078 0.00000 0.38006 39 A23 -0.03464 0.02967 0.00000 0.39848 40 A24 -0.01827 -0.04028 0.00183 0.40313 41 A25 0.10946 0.08145 0.00000 0.41882 42 A26 0.03857 0.10479 0.01898 0.58245 43 A27 0.00164 -0.04694 0.000001000.00000 44 A28 0.10946 0.08145 0.000001000.00000 45 A29 0.00164 -0.04694 0.000001000.00000 46 A30 0.03857 0.10479 0.000001000.00000 47 D1 0.16859 0.23582 0.000001000.00000 48 D2 0.16656 0.23890 0.000001000.00000 49 D3 -0.00296 0.06431 0.000001000.00000 50 D4 -0.00499 0.06740 0.000001000.00000 51 D5 0.06051 0.04502 0.000001000.00000 52 D6 0.16859 0.23582 0.000001000.00000 53 D7 -0.00296 0.06431 0.000001000.00000 54 D8 0.05848 0.04811 0.000001000.00000 55 D9 0.16656 0.23890 0.000001000.00000 56 D10 -0.00499 0.06740 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00640 0.04912 0.000001000.00000 59 D13 0.00635 0.08485 0.000001000.00000 60 D14 -0.00635 -0.08485 0.000001000.00000 61 D15 -0.01275 -0.03572 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00640 -0.04912 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01275 0.03572 0.000001000.00000 66 D20 -0.06051 -0.04502 0.000001000.00000 67 D21 -0.05848 -0.04811 0.000001000.00000 68 D22 0.00296 -0.06431 0.000001000.00000 69 D23 0.00499 -0.06740 0.000001000.00000 70 D24 -0.16859 -0.23582 0.000001000.00000 71 D25 -0.16656 -0.23890 0.000001000.00000 72 D26 0.00296 -0.06431 0.000001000.00000 73 D27 -0.16859 -0.23582 0.000001000.00000 74 D28 0.00499 -0.06740 0.000001000.00000 75 D29 -0.16656 -0.23890 0.000001000.00000 76 D30 0.06051 0.04502 0.000001000.00000 77 D31 0.05848 0.04811 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00640 0.04912 0.000001000.00000 80 D34 0.00635 0.08485 0.000001000.00000 81 D35 -0.00635 -0.08485 0.000001000.00000 82 D36 -0.01275 -0.03572 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00640 -0.04912 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01275 0.03572 0.000001000.00000 87 D41 -0.06051 -0.04502 0.000001000.00000 88 D42 -0.05848 -0.04811 0.000001000.00000 RFO step: Lambda0=4.083361493D-02 Lambda=-9.23985939D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.03530282 RMS(Int)= 0.00088332 Iteration 2 RMS(Cart)= 0.00134242 RMS(Int)= 0.00018738 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00018738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60829 -0.00332 0.00000 0.00142 0.00142 2.60971 R2 2.02852 -0.00043 0.00000 -0.00020 -0.00020 2.02833 R3 2.03084 -0.00051 0.00000 -0.00071 -0.00071 2.03013 R4 2.60829 -0.00332 0.00000 0.00142 0.00142 2.60971 R5 2.03792 -0.00263 0.00000 -0.00042 -0.00042 2.03750 R6 4.18639 0.00340 0.00000 -0.09411 -0.09411 4.09228 R7 2.02852 -0.00043 0.00000 -0.00020 -0.00020 2.02833 R8 2.03084 -0.00051 0.00000 -0.00071 -0.00071 2.03013 R9 2.60829 -0.00332 0.00000 0.00142 0.00142 2.60971 R10 2.03084 -0.00051 0.00000 -0.00071 -0.00071 2.03013 R11 2.02852 -0.00043 0.00000 -0.00020 -0.00020 2.02833 R12 2.60829 -0.00332 0.00000 0.00142 0.00142 2.60971 R13 2.03792 -0.00263 0.00000 -0.00042 -0.00042 2.03750 R14 2.03084 -0.00051 0.00000 -0.00071 -0.00071 2.03013 R15 2.02852 -0.00043 0.00000 -0.00020 -0.00020 2.02833 R16 4.18639 0.00340 0.00000 -0.09411 -0.09411 4.09228 A1 2.10936 -0.00076 0.00000 -0.00516 -0.00567 2.10369 A2 2.07819 -0.00005 0.00000 -0.00336 -0.00328 2.07491 A3 2.01767 0.00024 0.00000 -0.00458 -0.00467 2.01301 A4 2.10059 0.00417 0.00000 -0.00291 -0.00313 2.09747 A5 2.05994 -0.00243 0.00000 -0.00193 -0.00194 2.05800 A6 2.05994 -0.00243 0.00000 -0.00193 -0.00194 2.05800 A7 1.72125 0.00313 0.00000 0.03808 0.03768 1.75893 A8 2.10936 -0.00076 0.00000 -0.00516 -0.00567 2.10369 A9 2.07819 -0.00005 0.00000 -0.00336 -0.00328 2.07491 A10 1.72869 0.00184 0.00000 0.00960 0.00973 1.73841 A11 1.62929 -0.00382 0.00000 -0.01815 -0.01800 1.61129 A12 2.01767 0.00024 0.00000 -0.00458 -0.00467 2.01301 A13 1.72125 0.00313 0.00000 0.03808 0.03768 1.75893 A14 1.62929 -0.00382 0.00000 -0.01815 -0.01800 1.61129 A15 1.72869 0.00184 0.00000 0.00960 0.00973 1.73841 A16 2.07819 -0.00005 0.00000 -0.00336 -0.00328 2.07491 A17 2.10936 -0.00076 0.00000 -0.00516 -0.00567 2.10369 A18 2.01767 0.00024 0.00000 -0.00458 -0.00467 2.01301 A19 2.10059 0.00417 0.00000 -0.00291 -0.00313 2.09747 A20 2.05994 -0.00243 0.00000 -0.00193 -0.00194 2.05800 A21 2.05994 -0.00243 0.00000 -0.00193 -0.00194 2.05800 A22 2.07819 -0.00005 0.00000 -0.00336 -0.00328 2.07491 A23 2.10936 -0.00076 0.00000 -0.00516 -0.00567 2.10369 A24 2.01767 0.00024 0.00000 -0.00458 -0.00467 2.01301 A25 1.72125 0.00313 0.00000 0.03808 0.03768 1.75893 A26 1.72869 0.00184 0.00000 0.00960 0.00973 1.73841 A27 1.62929 -0.00382 0.00000 -0.01815 -0.01800 1.61129 A28 1.72125 0.00313 0.00000 0.03808 0.03768 1.75893 A29 1.62929 -0.00382 0.00000 -0.01815 -0.01800 1.61129 A30 1.72869 0.00184 0.00000 0.00960 0.00973 1.73841 D1 -3.12979 -0.00306 0.00000 -0.03429 -0.03447 3.11893 D2 0.39203 -0.00049 0.00000 -0.01421 -0.01430 0.37773 D3 -0.42017 -0.00449 0.00000 -0.06983 -0.06980 -0.48997 D4 3.10165 -0.00192 0.00000 -0.04974 -0.04963 3.05202 D5 -1.30315 0.00712 0.00000 0.06954 0.06964 -1.23351 D6 3.12979 0.00306 0.00000 0.03429 0.03447 -3.11893 D7 0.42017 0.00449 0.00000 0.06983 0.06980 0.48997 D8 1.45822 0.00456 0.00000 0.04945 0.04947 1.50769 D9 -0.39203 0.00049 0.00000 0.01421 0.01430 -0.37773 D10 -3.10165 0.00192 0.00000 0.04974 0.04963 -3.05202 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09575 -0.00036 0.00000 -0.00131 -0.00156 2.09419 D13 -2.15249 -0.00064 0.00000 -0.00837 -0.00874 -2.16123 D14 2.15249 0.00064 0.00000 0.00837 0.00874 2.16123 D15 -2.03495 0.00028 0.00000 0.00706 0.00718 -2.02777 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09575 0.00036 0.00000 0.00131 0.00156 -2.09419 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03495 -0.00028 0.00000 -0.00706 -0.00718 2.02777 D20 1.30315 -0.00712 0.00000 -0.06954 -0.06964 1.23351 D21 -1.45822 -0.00456 0.00000 -0.04945 -0.04947 -1.50769 D22 -0.42017 -0.00449 0.00000 -0.06983 -0.06980 -0.48997 D23 3.10165 -0.00192 0.00000 -0.04974 -0.04963 3.05202 D24 -3.12979 -0.00306 0.00000 -0.03429 -0.03447 3.11893 D25 0.39203 -0.00049 0.00000 -0.01421 -0.01430 0.37773 D26 0.42017 0.00449 0.00000 0.06983 0.06980 0.48997 D27 3.12979 0.00306 0.00000 0.03429 0.03447 -3.11893 D28 -3.10165 0.00192 0.00000 0.04974 0.04963 -3.05202 D29 -0.39203 0.00049 0.00000 0.01421 0.01430 -0.37773 D30 1.30315 -0.00712 0.00000 -0.06954 -0.06964 1.23351 D31 -1.45822 -0.00456 0.00000 -0.04945 -0.04947 -1.50769 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09575 0.00036 0.00000 0.00131 0.00156 -2.09419 D34 2.15249 0.00064 0.00000 0.00837 0.00874 2.16123 D35 -2.15249 -0.00064 0.00000 -0.00837 -0.00874 -2.16123 D36 2.03495 -0.00028 0.00000 -0.00706 -0.00718 2.02777 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09575 -0.00036 0.00000 -0.00131 -0.00156 2.09419 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03495 0.00028 0.00000 0.00706 0.00718 -2.02777 D41 -1.30315 0.00712 0.00000 0.06954 0.06964 -1.23351 D42 1.45822 0.00456 0.00000 0.04945 0.04947 1.50769 Item Value Threshold Converged? Maximum Force 0.007125 0.000450 NO RMS Force 0.002774 0.000300 NO Maximum Displacement 0.157811 0.001800 NO RMS Displacement 0.035199 0.001200 NO Predicted change in Energy=-4.141846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072842 -0.568823 0.228364 2 6 0 0.060157 0.310602 1.284812 3 6 0 1.194286 0.283148 2.072312 4 6 0 0.906079 -1.582959 3.132571 5 6 0 -0.296798 -2.000644 2.597985 6 6 0 -0.361049 -2.434929 1.288624 7 1 0 -0.960807 -0.566474 -0.374611 8 1 0 -0.838119 0.730799 1.707946 9 1 0 -1.204491 -1.641419 3.055761 10 1 0 0.513123 -2.873160 0.843767 11 1 0 -1.296677 -2.741194 0.860992 12 1 0 0.812906 -0.932100 -0.259078 13 1 0 1.294545 0.949942 2.907417 14 1 0 2.118043 -0.054574 1.640181 15 1 0 1.818260 -1.995633 2.743026 16 1 0 0.958675 -1.224778 4.143020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380999 0.000000 3 C 2.394078 1.380999 0.000000 4 C 3.228185 2.777656 2.165541 0.000000 5 C 2.777656 2.682107 2.777656 1.380999 0.000000 6 C 2.165541 2.777656 3.228185 2.394078 1.380999 7 H 1.073344 2.136660 3.369528 4.101077 3.366612 8 H 2.112777 1.078196 2.112777 3.228817 2.923350 9 H 3.228817 2.923350 3.228817 2.112777 1.078196 10 H 2.456022 3.245926 3.454791 2.656625 2.120032 11 H 2.572389 3.366612 4.101077 3.369528 2.136660 12 H 1.074300 2.120032 2.656625 3.454791 3.245926 13 H 3.369528 2.136660 1.073344 2.572389 3.366612 14 H 2.656625 2.120032 1.074300 2.456022 3.245926 15 H 3.454791 3.245926 2.456022 1.074300 2.120032 16 H 4.101077 3.366612 2.572389 1.073344 2.136660 6 7 8 9 10 6 C 0.000000 7 H 2.572389 0.000000 8 H 3.228817 2.456626 0.000000 9 H 2.112777 3.603101 2.752862 0.000000 10 H 1.074300 2.996284 3.944766 3.059460 0.000000 11 H 1.073344 2.523674 3.603101 2.456626 1.814687 12 H 2.456022 1.814687 3.059460 3.944766 2.252520 13 H 4.101077 4.261202 2.456626 3.603101 4.414224 14 H 3.454791 3.714936 3.059460 3.944766 3.339830 15 H 2.656625 4.414224 3.944766 3.059460 2.465891 16 H 3.369528 4.952451 3.603101 2.456626 3.714936 11 12 13 14 15 11 H 0.000000 12 H 2.996284 0.000000 13 H 4.952451 3.714936 0.000000 14 H 4.414224 2.465891 1.814687 0.000000 15 H 3.714936 3.339830 2.996284 2.252520 0.000000 16 H 4.261202 4.414224 2.523674 2.996284 1.814687 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 -1.197039 1.082771 -0.191203 2 6 0 0.000000 1.341053 0.447191 3 6 0 1.197039 1.082771 -0.191203 4 6 0 1.197039 -1.082771 -0.191203 5 6 0 0.000000 -1.341053 0.447191 6 6 0 -1.197039 -1.082771 -0.191203 7 1 0 -2.130601 1.261837 0.307260 8 1 0 0.000000 1.376431 1.524807 9 1 0 0.000000 -1.376431 1.524807 10 1 0 -1.232946 -1.126260 -1.264021 11 1 0 -2.130601 -1.261837 0.307260 12 1 0 -1.232946 1.126260 -1.264021 13 1 0 2.130601 1.261837 0.307260 14 1 0 1.232946 1.126260 -1.264021 15 1 0 1.232946 -1.126260 -1.264021 16 1 0 2.130601 -1.261837 0.307260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5422201 3.8043272 2.4297591 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6268481602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.599505596 A.U. after 10 cycles Convg = 0.5388D-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 -0.004214914 -0.000933936 0.003842232 2 6 0.007721525 0.001412058 -0.005958518 3 6 -0.004634232 -0.001215869 0.003232033 4 6 -0.003769980 0.004380065 0.000052611 5 6 0.006347590 -0.007484021 -0.000904064 6 6 -0.003350662 0.004661998 0.000662810 7 1 -0.000165444 -0.000003572 0.000335679 8 1 0.002601174 0.003686969 -0.003490994 9 1 0.001208397 -0.005331108 0.001632775 10 1 -0.000784978 -0.001744960 0.000656309 11 1 -0.000115018 0.000322931 0.000150171 12 1 -0.000271397 0.001580419 -0.001233060 13 1 -0.000345088 -0.000124358 0.000074257 14 1 0.000290635 0.001958309 -0.000415180 15 1 -0.000222946 -0.001367070 0.001474189 16 1 -0.000294662 0.000202145 -0.000111251 ------------------------------------------------------------------- Cartesian Forces: Max 0.007721525 RMS 0.002922124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004391521 RMS 0.001869109 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 --- 0.04026 0.01474 0.01654 0.01977 0.02799 Eigenvalues --- 0.04026 0.00585 0.05180 0.05402 0.06038 Eigenvalues --- 0.06336 0.06389 0.06678 0.06698 0.07128 Eigenvalues --- 0.07918 0.08056 0.08122 0.08146 0.08578 Eigenvalues --- 0.09413 0.09643 0.14742 0.14760 0.15290 Eigenvalues --- 0.15563 0.18761 0.32431 0.34444 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34505 0.34618 0.38013 0.39881 0.40280 Eigenvalues --- 0.41783 0.578721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00051 0.00000 0.00000 -0.00051 0.00000 R6 R7 R8 R9 R10 1 0.38929 0.00000 0.00000 -0.00051 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00051 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.38929 0.03930 -0.05795 -0.04310 0.00000 A5 A6 A7 A8 A9 1 0.01538 -0.01538 -0.07589 -0.03930 0.05795 A10 A11 A12 A13 A14 1 -0.10554 0.05548 0.04310 -0.07589 0.05548 A15 A16 A17 A18 A19 1 -0.10554 0.05795 -0.03930 0.04310 0.00000 A20 A21 A22 A23 A24 1 -0.01538 0.01538 -0.05795 0.03930 -0.04310 A25 A26 A27 A28 A29 1 0.07589 0.10554 -0.05548 0.07589 -0.05548 A30 D1 D2 D3 D4 1 0.10554 0.23771 0.24116 0.07791 0.08135 D5 D6 D7 D8 D9 1 0.04120 0.23771 0.07791 0.04465 0.24116 D10 D11 D12 D13 D14 1 0.08135 0.00000 0.06129 0.10337 -0.10337 D15 D16 D17 D18 D19 1 -0.04208 0.00000 -0.06129 0.00000 0.04208 D20 D21 D22 D23 D24 1 -0.04120 -0.04465 -0.07791 -0.08135 -0.23771 D25 D26 D27 D28 D29 1 -0.24116 -0.07791 -0.23771 -0.08135 -0.24116 D30 D31 D32 D33 D34 1 0.04120 0.04465 0.00000 0.06129 0.10337 D35 D36 D37 D38 D39 1 -0.10337 -0.04208 0.00000 -0.06129 0.00000 D40 D41 D42 1 0.04208 -0.04120 -0.04465 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8426 Tangent TS vect // Eig F Eigenval 1 R1 0.05271 0.00051 0.00000 0.04026 2 R2 0.00454 0.00000 0.00000 0.01474 3 R3 0.00340 0.00000 -0.00798 0.01654 4 R4 -0.05271 -0.00051 0.00000 0.01977 5 R5 0.00000 0.00000 0.00499 0.02799 6 R6 0.58141 0.38929 0.00000 0.04026 7 R7 -0.00454 0.00000 0.00000 0.00585 8 R8 -0.00340 0.00000 0.00000 0.05180 9 R9 -0.05271 -0.00051 0.00000 0.05402 10 R10 -0.00340 0.00000 0.00000 0.06038 11 R11 -0.00454 0.00000 0.00000 0.06336 12 R12 0.05271 0.00051 0.00023 0.06389 13 R13 0.00000 0.00000 0.00000 0.06678 14 R14 0.00340 0.00000 0.00000 0.06698 15 R15 0.00454 0.00000 -0.00283 0.07128 16 R16 -0.58141 -0.38929 0.00000 0.07918 17 A1 -0.03838 0.03930 0.00000 0.08056 18 A2 -0.01179 -0.05795 0.00000 0.08122 19 A3 -0.01895 -0.04310 0.00120 0.08146 20 A4 0.00000 0.00000 0.00000 0.08578 21 A5 -0.00893 0.01538 0.00000 0.09413 22 A6 0.00893 -0.01538 0.00160 0.09643 23 A7 -0.10955 -0.07589 0.00000 0.14742 24 A8 0.03838 -0.03930 0.00000 0.14760 25 A9 0.01179 0.05795 0.00000 0.15290 26 A10 -0.03938 -0.10554 -0.00239 0.15563 27 A11 -0.00133 0.05548 0.00000 0.18761 28 A12 0.01895 0.04310 0.00297 0.32431 29 A13 -0.10955 -0.07589 -0.00025 0.34444 30 A14 -0.00133 0.05548 0.00000 0.34444 31 A15 -0.03938 -0.10554 0.00000 0.34444 32 A16 0.01179 0.05795 0.00000 0.34444 33 A17 0.03838 -0.03930 0.00000 0.34451 34 A18 0.01895 0.04310 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00893 -0.01538 -0.00047 0.34505 37 A21 -0.00893 0.01538 0.00000 0.34618 38 A22 -0.01179 -0.05795 0.00000 0.38013 39 A23 -0.03838 0.03930 0.00000 0.39881 40 A24 -0.01895 -0.04310 0.00339 0.40280 41 A25 0.10955 0.07589 0.00000 0.41783 42 A26 0.03938 0.10554 0.01344 0.57872 43 A27 0.00133 -0.05548 0.000001000.00000 44 A28 0.10955 0.07589 0.000001000.00000 45 A29 0.00133 -0.05548 0.000001000.00000 46 A30 0.03938 0.10554 0.000001000.00000 47 D1 0.16741 0.23771 0.000001000.00000 48 D2 0.16541 0.24116 0.000001000.00000 49 D3 -0.00317 0.07791 0.000001000.00000 50 D4 -0.00517 0.08135 0.000001000.00000 51 D5 0.05947 0.04120 0.000001000.00000 52 D6 0.16741 0.23771 0.000001000.00000 53 D7 -0.00317 0.07791 0.000001000.00000 54 D8 0.05747 0.04465 0.000001000.00000 55 D9 0.16541 0.24116 0.000001000.00000 56 D10 -0.00517 0.08135 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00534 0.06129 0.000001000.00000 59 D13 0.00870 0.10337 0.000001000.00000 60 D14 -0.00870 -0.10337 0.000001000.00000 61 D15 -0.01404 -0.04208 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00534 -0.06129 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01404 0.04208 0.000001000.00000 66 D20 -0.05947 -0.04120 0.000001000.00000 67 D21 -0.05747 -0.04465 0.000001000.00000 68 D22 0.00317 -0.07791 0.000001000.00000 69 D23 0.00517 -0.08135 0.000001000.00000 70 D24 -0.16741 -0.23771 0.000001000.00000 71 D25 -0.16541 -0.24116 0.000001000.00000 72 D26 0.00317 -0.07791 0.000001000.00000 73 D27 -0.16741 -0.23771 0.000001000.00000 74 D28 0.00517 -0.08135 0.000001000.00000 75 D29 -0.16541 -0.24116 0.000001000.00000 76 D30 0.05947 0.04120 0.000001000.00000 77 D31 0.05747 0.04465 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00534 0.06129 0.000001000.00000 80 D34 0.00870 0.10337 0.000001000.00000 81 D35 -0.00870 -0.10337 0.000001000.00000 82 D36 -0.01404 -0.04208 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00534 -0.06129 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01404 0.04208 0.000001000.00000 87 D41 -0.05947 -0.04120 0.000001000.00000 88 D42 -0.05747 -0.04465 0.000001000.00000 RFO step: Lambda0=4.025737791D-02 Lambda=-4.36368233D-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)= 0.03041627 RMS(Int)= 0.00076326 Iteration 2 RMS(Cart)= 0.00109014 RMS(Int)= 0.00021163 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00021163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60971 -0.00152 0.00000 0.00368 0.00368 2.61339 R2 2.02833 -0.00005 0.00000 0.00063 0.00063 2.02896 R3 2.03013 -0.00020 0.00000 -0.00023 -0.00023 2.02990 R4 2.60971 -0.00152 0.00000 0.00368 0.00368 2.61339 R5 2.03750 -0.00210 0.00000 -0.00080 -0.00080 2.03669 R6 4.09228 0.00369 0.00000 -0.07924 -0.07924 4.01304 R7 2.02833 -0.00005 0.00000 0.00063 0.00063 2.02896 R8 2.03013 -0.00020 0.00000 -0.00023 -0.00023 2.02990 R9 2.60971 -0.00152 0.00000 0.00368 0.00368 2.61339 R10 2.03013 -0.00020 0.00000 -0.00023 -0.00023 2.02990 R11 2.02833 -0.00005 0.00000 0.00063 0.00063 2.02896 R12 2.60971 -0.00152 0.00000 0.00368 0.00368 2.61339 R13 2.03750 -0.00210 0.00000 -0.00080 -0.00080 2.03669 R14 2.03013 -0.00020 0.00000 -0.00023 -0.00023 2.02990 R15 2.02833 -0.00005 0.00000 0.00063 0.00063 2.02896 R16 4.09228 0.00369 0.00000 -0.07924 -0.07924 4.01304 A1 2.10369 -0.00055 0.00000 -0.00683 -0.00732 2.09637 A2 2.07491 -0.00011 0.00000 -0.00472 -0.00494 2.06997 A3 2.01301 0.00001 0.00000 -0.00755 -0.00777 2.00524 A4 2.09747 0.00389 0.00000 0.00236 0.00211 2.09958 A5 2.05800 -0.00210 0.00000 -0.00258 -0.00250 2.05550 A6 2.05800 -0.00210 0.00000 -0.00258 -0.00250 2.05550 A7 1.75893 0.00147 0.00000 0.03162 0.03111 1.79004 A8 2.10369 -0.00055 0.00000 -0.00683 -0.00732 2.09637 A9 2.07491 -0.00011 0.00000 -0.00472 -0.00494 2.06997 A10 1.73841 0.00160 0.00000 0.01192 0.01217 1.75058 A11 1.61129 -0.00172 0.00000 -0.00256 -0.00238 1.60891 A12 2.01301 0.00001 0.00000 -0.00755 -0.00777 2.00524 A13 1.75893 0.00147 0.00000 0.03162 0.03111 1.79004 A14 1.61129 -0.00172 0.00000 -0.00256 -0.00238 1.60891 A15 1.73841 0.00160 0.00000 0.01192 0.01217 1.75058 A16 2.07491 -0.00011 0.00000 -0.00472 -0.00494 2.06997 A17 2.10369 -0.00055 0.00000 -0.00683 -0.00732 2.09637 A18 2.01301 0.00001 0.00000 -0.00755 -0.00777 2.00524 A19 2.09747 0.00389 0.00000 0.00236 0.00211 2.09958 A20 2.05800 -0.00210 0.00000 -0.00258 -0.00250 2.05550 A21 2.05800 -0.00210 0.00000 -0.00258 -0.00250 2.05550 A22 2.07491 -0.00011 0.00000 -0.00472 -0.00494 2.06997 A23 2.10369 -0.00055 0.00000 -0.00683 -0.00732 2.09637 A24 2.01301 0.00001 0.00000 -0.00755 -0.00777 2.00524 A25 1.75893 0.00147 0.00000 0.03162 0.03111 1.79004 A26 1.73841 0.00160 0.00000 0.01192 0.01217 1.75058 A27 1.61129 -0.00172 0.00000 -0.00256 -0.00238 1.60891 A28 1.75893 0.00147 0.00000 0.03162 0.03111 1.79004 A29 1.61129 -0.00172 0.00000 -0.00256 -0.00238 1.60891 A30 1.73841 0.00160 0.00000 0.01192 0.01217 1.75058 D1 3.11893 -0.00164 0.00000 -0.02781 -0.02808 3.09084 D2 0.37773 -0.00031 0.00000 -0.01951 -0.01966 0.35807 D3 -0.48997 -0.00320 0.00000 -0.07558 -0.07551 -0.56548 D4 3.05202 -0.00187 0.00000 -0.06728 -0.06709 2.98493 D5 -1.23351 0.00439 0.00000 0.06132 0.06147 -1.17204 D6 -3.11893 0.00164 0.00000 0.02781 0.02808 -3.09084 D7 0.48997 0.00320 0.00000 0.07558 0.07551 0.56548 D8 1.50769 0.00306 0.00000 0.05302 0.05305 1.56073 D9 -0.37773 0.00031 0.00000 0.01951 0.01966 -0.35807 D10 -3.05202 0.00187 0.00000 0.06728 0.06709 -2.98493 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09419 -0.00030 0.00000 -0.00053 -0.00061 2.09358 D13 -2.16123 -0.00045 0.00000 -0.00725 -0.00750 -2.16873 D14 2.16123 0.00045 0.00000 0.00725 0.00750 2.16873 D15 -2.02777 0.00015 0.00000 0.00672 0.00689 -2.02088 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09419 0.00030 0.00000 0.00053 0.00061 -2.09358 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02777 -0.00015 0.00000 -0.00672 -0.00689 2.02088 D20 1.23351 -0.00439 0.00000 -0.06132 -0.06147 1.17204 D21 -1.50769 -0.00306 0.00000 -0.05302 -0.05305 -1.56073 D22 -0.48997 -0.00320 0.00000 -0.07558 -0.07551 -0.56548 D23 3.05202 -0.00187 0.00000 -0.06728 -0.06709 2.98493 D24 3.11893 -0.00164 0.00000 -0.02781 -0.02808 3.09084 D25 0.37773 -0.00031 0.00000 -0.01951 -0.01966 0.35807 D26 0.48997 0.00320 0.00000 0.07558 0.07551 0.56548 D27 -3.11893 0.00164 0.00000 0.02781 0.02808 -3.09084 D28 -3.05202 0.00187 0.00000 0.06728 0.06709 -2.98493 D29 -0.37773 0.00031 0.00000 0.01951 0.01966 -0.35807 D30 1.23351 -0.00439 0.00000 -0.06132 -0.06147 1.17204 D31 -1.50769 -0.00306 0.00000 -0.05302 -0.05305 -1.56073 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09419 0.00030 0.00000 0.00053 0.00061 -2.09358 D34 2.16123 0.00045 0.00000 0.00725 0.00750 2.16873 D35 -2.16123 -0.00045 0.00000 -0.00725 -0.00750 -2.16873 D36 2.02777 -0.00015 0.00000 -0.00672 -0.00689 2.02088 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09419 -0.00030 0.00000 -0.00053 -0.00061 2.09358 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.02777 0.00015 0.00000 0.00672 0.00689 -2.02088 D41 -1.23351 0.00439 0.00000 0.06132 0.06147 -1.17204 D42 1.50769 0.00306 0.00000 0.05302 0.05305 1.56073 Item Value Threshold Converged? Maximum Force 0.004392 0.000450 NO RMS Force 0.001869 0.000300 NO Maximum Displacement 0.153481 0.001800 NO RMS Displacement 0.030365 0.001200 NO Predicted change in Energy=-2.209994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080326 -0.586274 0.238435 2 6 0 0.075711 0.323685 1.268079 3 6 0 1.189359 0.267415 2.086102 4 6 0 0.906732 -1.562560 3.125832 5 6 0 -0.286977 -2.024678 2.602340 6 6 0 -0.362952 -2.416248 1.278165 7 1 0 -0.967949 -0.569473 -0.365410 8 1 0 -0.810229 0.797825 1.657812 9 1 0 -1.199497 -1.722638 3.089854 10 1 0 0.503823 -2.856947 0.821722 11 1 0 -1.301679 -2.730337 0.862321 12 1 0 0.797344 -0.956435 -0.258085 13 1 0 1.285032 0.945349 2.913168 14 1 0 2.119558 -0.067427 1.666024 15 1 0 1.826037 -1.967939 2.745831 16 1 0 0.951302 -1.215515 4.140899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382946 0.000000 3 C 2.398907 1.382946 0.000000 4 C 3.203822 2.774844 2.123611 0.000000 5 C 2.774844 2.725180 2.774844 1.382946 0.000000 6 C 2.123611 2.774844 3.203822 2.398907 1.382946 7 H 1.073679 2.134301 3.371093 4.085269 3.374743 8 H 2.112610 1.077771 2.112610 3.267179 3.021995 9 H 3.267179 3.021995 3.267179 2.112610 1.077771 10 H 2.416073 3.240206 3.439513 2.673331 2.118640 11 H 2.545180 3.374743 4.085269 3.371093 2.134301 12 H 1.074176 2.118640 2.673331 3.439513 3.240206 13 H 3.371093 2.134301 1.073679 2.545180 3.374743 14 H 2.673331 2.118640 1.074176 2.416073 3.240206 15 H 3.439513 3.240206 2.416073 1.074176 2.118640 16 H 4.085269 3.374743 2.545180 1.073679 2.134301 6 7 8 9 10 6 C 0.000000 7 H 2.545180 0.000000 8 H 3.267179 2.446999 0.000000 9 H 2.112610 3.649966 2.924895 0.000000 10 H 1.074176 2.967816 3.972800 3.054894 0.000000 11 H 1.073679 2.507595 3.649966 2.446999 1.810391 12 H 2.416073 1.810391 3.054894 3.972800 2.205467 13 H 4.085269 4.256722 2.446999 3.649966 4.409295 14 H 3.439513 3.729808 3.054894 3.972800 3.332397 15 H 2.673331 4.409295 3.972800 3.054894 2.498156 16 H 3.371093 4.940416 3.649966 2.446999 3.729808 11 12 13 14 15 11 H 0.000000 12 H 2.967816 0.000000 13 H 4.940416 3.729808 0.000000 14 H 4.409295 2.498156 1.810391 0.000000 15 H 3.729808 3.332397 2.967816 2.205467 0.000000 16 H 4.256722 4.409295 2.507595 2.967816 1.810391 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 1.199454 1.061805 0.185607 2 6 0 0.000000 1.362590 -0.433569 3 6 0 -1.199454 1.061805 0.185607 4 6 0 -1.199454 -1.061805 0.185607 5 6 0 0.000000 -1.362590 -0.433569 6 6 0 1.199454 -1.061805 0.185607 7 1 0 2.128361 1.253797 -0.317440 8 1 0 0.000000 1.462447 -1.506704 9 1 0 0.000000 -1.462447 -1.506704 10 1 0 1.249078 -1.102734 1.257856 11 1 0 2.128361 -1.253797 -0.317440 12 1 0 1.249078 1.102734 1.257856 13 1 0 -2.128361 1.253797 -0.317440 14 1 0 -1.249078 1.102734 1.257856 15 1 0 -1.249078 -1.102734 1.257856 16 1 0 -2.128361 -1.253797 -0.317440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5477613 3.8360247 2.4316381 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8947431628 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) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.601754236 A.U. after 12 cycles Convg = 0.2535D-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 -0.002340639 0.001661822 0.001423953 2 6 0.004391607 -0.000505117 -0.002784453 3 6 -0.002816232 0.001342050 0.000731861 4 6 -0.002928918 0.000612419 0.001146413 5 6 0.003989023 -0.003111804 -0.001303421 6 6 -0.002453325 0.000932190 0.001838505 7 1 -0.000120652 0.000328365 0.000079874 8 1 0.001821777 0.001800670 -0.002083868 9 1 0.001072649 -0.003049849 0.000672035 10 1 -0.000330613 -0.001161312 0.000269158 11 1 -0.000181286 -0.000064233 0.000302936 12 1 -0.000017453 0.000866362 -0.000882898 13 1 -0.000241873 0.000246860 -0.000096529 14 1 0.000385800 0.001137494 -0.000296077 15 1 0.000072640 -0.000890180 0.000855979 16 1 -0.000302507 -0.000145738 0.000126532 ------------------------------------------------------------------- Cartesian Forces: Max 0.004391607 RMS 0.001607954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003991114 RMS 0.001200960 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 --- 0.00582 0.01415 0.01703 0.01975 0.02823 Eigenvalues --- 0.03973 0.04103 0.05240 0.05334 0.06184 Eigenvalues --- 0.06185 0.06395 0.06561 0.06704 0.07149 Eigenvalues --- 0.07891 0.08137 0.08206 0.08249 0.08573 Eigenvalues --- 0.09680 0.09835 0.14704 0.14734 0.15609 Eigenvalues --- 0.15733 0.19020 0.32327 0.34444 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34506 0.34618 0.38018 0.39939 0.40209 Eigenvalues --- 0.41690 0.574171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00317 0.00000 0.00000 -0.00317 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00317 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00317 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01121 0.00945 -0.00125 0.00000 A5 A6 A7 A8 A9 1 0.00483 -0.00483 -0.00937 0.01121 -0.00945 A10 A11 A12 A13 A14 1 -0.00995 0.01328 0.00125 0.00937 -0.01328 A15 A16 A17 A18 A19 1 0.00995 0.00945 -0.01121 -0.00125 0.00000 A20 A21 A22 A23 A24 1 0.00483 -0.00483 -0.00945 0.01121 0.00125 A25 A26 A27 A28 A29 1 0.00937 0.00995 -0.01328 -0.00937 0.01328 A30 D1 D2 D3 D4 1 -0.00995 -0.08434 -0.08324 -0.09102 -0.08992 D5 D6 D7 D8 D9 1 -0.09819 -0.08434 -0.09102 -0.09709 -0.08324 D10 D11 D12 D13 D14 1 -0.08992 0.20235 0.21008 0.20717 0.20717 D15 D16 D17 D18 D19 1 0.21491 0.21200 0.21008 0.21782 0.21491 D20 D21 D22 D23 D24 1 -0.09819 -0.09709 -0.09102 -0.08992 -0.08434 D25 D26 D27 D28 D29 1 -0.08324 -0.09102 -0.08434 -0.08992 -0.08324 D30 D31 D32 D33 D34 1 -0.09819 -0.09709 0.20235 0.21008 0.20717 D35 D36 D37 D38 D39 1 0.20717 0.21491 0.21200 0.21008 0.21782 D40 D41 D42 1 0.21491 -0.09819 -0.09709 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05242 0.00317 0.00000 0.00582 2 R2 0.00454 0.00000 0.00000 0.01415 3 R3 0.00340 0.00000 -0.00369 0.01703 4 R4 -0.05242 -0.00317 0.00000 0.01975 5 R5 0.00000 0.00000 -0.00212 0.02823 6 R6 0.58261 0.00000 0.00000 0.03973 7 R7 -0.00454 0.00000 0.00000 0.04103 8 R8 -0.00340 0.00000 0.00000 0.05240 9 R9 -0.05242 0.00317 0.00000 0.05334 10 R10 -0.00340 0.00000 -0.00070 0.06184 11 R11 -0.00454 0.00000 0.00000 0.06185 12 R12 0.05242 -0.00317 0.00000 0.06395 13 R13 0.00000 0.00000 0.00000 0.06561 14 R14 0.00340 0.00000 0.00000 0.06704 15 R15 0.00454 0.00000 -0.00054 0.07149 16 R16 -0.58261 0.00000 0.00000 0.07891 17 A1 -0.04221 -0.01121 0.00000 0.08137 18 A2 -0.01396 0.00945 0.00000 0.08206 19 A3 -0.02032 -0.00125 0.00038 0.08249 20 A4 0.00000 0.00000 0.00000 0.08573 21 A5 -0.00826 0.00483 0.00000 0.09680 22 A6 0.00826 -0.00483 0.00112 0.09835 23 A7 -0.10973 -0.00937 0.00000 0.14704 24 A8 0.04221 0.01121 0.00000 0.14734 25 A9 0.01396 -0.00945 -0.00145 0.15609 26 A10 -0.04049 -0.00995 0.00000 0.15733 27 A11 -0.00085 0.01328 0.00000 0.19020 28 A12 0.02032 0.00125 0.00231 0.32327 29 A13 -0.10973 0.00937 0.00013 0.34444 30 A14 -0.00085 -0.01328 0.00000 0.34444 31 A15 -0.04049 0.00995 0.00000 0.34444 32 A16 0.01396 0.00945 0.00000 0.34444 33 A17 0.04221 -0.01121 0.00000 0.34451 34 A18 0.02032 -0.00125 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00826 0.00483 0.00007 0.34506 37 A21 -0.00826 -0.00483 0.00000 0.34618 38 A22 -0.01396 -0.00945 0.00000 0.38018 39 A23 -0.04221 0.01121 0.00000 0.39939 40 A24 -0.02032 0.00125 0.00249 0.40209 41 A25 0.10973 0.00937 0.00000 0.41690 42 A26 0.04049 0.00995 0.00964 0.57417 43 A27 0.00085 -0.01328 0.000001000.00000 44 A28 0.10973 -0.00937 0.000001000.00000 45 A29 0.00085 0.01328 0.000001000.00000 46 A30 0.04049 -0.00995 0.000001000.00000 47 D1 0.16592 -0.08434 0.000001000.00000 48 D2 0.16403 -0.08324 0.000001000.00000 49 D3 -0.00332 -0.09102 0.000001000.00000 50 D4 -0.00520 -0.08992 0.000001000.00000 51 D5 0.05803 -0.09819 0.000001000.00000 52 D6 0.16592 -0.08434 0.000001000.00000 53 D7 -0.00332 -0.09102 0.000001000.00000 54 D8 0.05615 -0.09709 0.000001000.00000 55 D9 0.16403 -0.08324 0.000001000.00000 56 D10 -0.00520 -0.08992 0.000001000.00000 57 D11 0.00000 0.20235 0.000001000.00000 58 D12 -0.00465 0.21008 0.000001000.00000 59 D13 0.01071 0.20717 0.000001000.00000 60 D14 -0.01071 0.20717 0.000001000.00000 61 D15 -0.01536 0.21491 0.000001000.00000 62 D16 0.00000 0.21200 0.000001000.00000 63 D17 0.00465 0.21008 0.000001000.00000 64 D18 0.00000 0.21782 0.000001000.00000 65 D19 0.01536 0.21491 0.000001000.00000 66 D20 -0.05803 -0.09819 0.000001000.00000 67 D21 -0.05615 -0.09709 0.000001000.00000 68 D22 0.00332 -0.09102 0.000001000.00000 69 D23 0.00520 -0.08992 0.000001000.00000 70 D24 -0.16592 -0.08434 0.000001000.00000 71 D25 -0.16403 -0.08324 0.000001000.00000 72 D26 0.00332 -0.09102 0.000001000.00000 73 D27 -0.16592 -0.08434 0.000001000.00000 74 D28 0.00520 -0.08992 0.000001000.00000 75 D29 -0.16403 -0.08324 0.000001000.00000 76 D30 0.05803 -0.09819 0.000001000.00000 77 D31 0.05615 -0.09709 0.000001000.00000 78 D32 0.00000 0.20235 0.000001000.00000 79 D33 -0.00465 0.21008 0.000001000.00000 80 D34 0.01071 0.20717 0.000001000.00000 81 D35 -0.01071 0.20717 0.000001000.00000 82 D36 -0.01536 0.21491 0.000001000.00000 83 D37 0.00000 0.21200 0.000001000.00000 84 D38 0.00465 0.21008 0.000001000.00000 85 D39 0.00000 0.21782 0.000001000.00000 86 D40 0.01536 0.21491 0.000001000.00000 87 D41 -0.05803 -0.09819 0.000001000.00000 88 D42 -0.05615 -0.09709 0.000001000.00000 RFO step: Lambda0=5.815078762D-03 Lambda=-1.13686584D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02127948 RMS(Int)= 0.00037380 Iteration 2 RMS(Cart)= 0.00050832 RMS(Int)= 0.00011912 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61339 -0.00119 0.00000 0.00190 0.00190 2.61529 R2 2.02896 0.00006 0.00000 0.00077 0.00077 2.02973 R3 2.02990 0.00010 0.00000 0.00073 0.00074 2.03064 R4 2.61339 -0.00119 0.00000 0.00190 0.00190 2.61529 R5 2.03669 -0.00146 0.00000 -0.00053 -0.00053 2.03616 R6 4.01304 0.00399 0.00000 -0.03883 -0.03883 3.97421 R7 2.02896 0.00006 0.00000 0.00077 0.00077 2.02973 R8 2.02990 0.00010 0.00000 0.00073 0.00074 2.03064 R9 2.61339 -0.00119 0.00000 0.00190 0.00190 2.61529 R10 2.02990 0.00010 0.00000 0.00073 0.00074 2.03064 R11 2.02896 0.00006 0.00000 0.00077 0.00077 2.02973 R12 2.61339 -0.00119 0.00000 0.00190 0.00190 2.61529 R13 2.03669 -0.00146 0.00000 -0.00053 -0.00053 2.03616 R14 2.02990 0.00010 0.00000 0.00073 0.00074 2.03064 R15 2.02896 0.00006 0.00000 0.00077 0.00077 2.02973 R16 4.01304 0.00399 0.00000 -0.03883 -0.03883 3.97421 A1 2.09637 -0.00044 0.00000 -0.00794 -0.00817 2.08820 A2 2.06997 -0.00001 0.00000 -0.00251 -0.00272 2.06725 A3 2.00524 -0.00002 0.00000 -0.00649 -0.00665 1.99859 A4 2.09958 0.00284 0.00000 0.00286 0.00272 2.10230 A5 2.05550 -0.00146 0.00000 -0.00156 -0.00150 2.05400 A6 2.05550 -0.00146 0.00000 -0.00156 -0.00150 2.05400 A7 1.79004 0.00045 0.00000 0.01980 0.01953 1.80957 A8 2.09637 -0.00044 0.00000 -0.00794 -0.00817 2.08820 A9 2.06997 -0.00001 0.00000 -0.00251 -0.00272 2.06725 A10 1.75058 0.00118 0.00000 0.00885 0.00903 1.75961 A11 1.60891 -0.00072 0.00000 0.00501 0.00508 1.61398 A12 2.00524 -0.00002 0.00000 -0.00649 -0.00665 1.99859 A13 1.79004 0.00045 0.00000 0.01980 0.01953 1.80957 A14 1.60891 -0.00072 0.00000 0.00501 0.00508 1.61398 A15 1.75058 0.00118 0.00000 0.00886 0.00903 1.75961 A16 2.06997 -0.00001 0.00000 -0.00251 -0.00272 2.06725 A17 2.09637 -0.00044 0.00000 -0.00794 -0.00817 2.08820 A18 2.00524 -0.00002 0.00000 -0.00649 -0.00665 1.99859 A19 2.09958 0.00284 0.00000 0.00286 0.00272 2.10230 A20 2.05550 -0.00146 0.00000 -0.00156 -0.00150 2.05400 A21 2.05550 -0.00146 0.00000 -0.00156 -0.00150 2.05400 A22 2.06997 -0.00001 0.00000 -0.00251 -0.00272 2.06725 A23 2.09637 -0.00044 0.00000 -0.00794 -0.00817 2.08820 A24 2.00524 -0.00002 0.00000 -0.00649 -0.00665 1.99859 A25 1.79004 0.00045 0.00000 0.01980 0.01953 1.80957 A26 1.75058 0.00118 0.00000 0.00886 0.00903 1.75961 A27 1.60891 -0.00072 0.00000 0.00501 0.00508 1.61398 A28 1.79004 0.00045 0.00000 0.01980 0.01953 1.80957 A29 1.60891 -0.00072 0.00000 0.00501 0.00508 1.61398 A30 1.75058 0.00118 0.00000 0.00885 0.00903 1.75961 D1 3.09084 -0.00069 0.00000 -0.01945 -0.01962 3.07122 D2 0.35807 -0.00014 0.00000 -0.01839 -0.01850 0.33957 D3 -0.56548 -0.00169 0.00000 -0.05750 -0.05745 -0.62293 D4 2.98493 -0.00113 0.00000 -0.05644 -0.05633 2.92860 D5 -1.17204 0.00228 0.00000 0.04068 0.04075 -1.13129 D6 -3.09084 0.00069 0.00000 0.01945 0.01962 -3.07122 D7 0.56548 0.00169 0.00000 0.05750 0.05745 0.62293 D8 1.56073 0.00172 0.00000 0.03963 0.03963 1.60036 D9 -0.35807 0.00014 0.00000 0.01839 0.01850 -0.33957 D10 -2.98493 0.00113 0.00000 0.05644 0.05633 -2.92860 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09358 -0.00013 0.00000 0.00221 0.00220 2.09578 D13 -2.16873 -0.00015 0.00000 -0.00218 -0.00226 -2.17099 D14 2.16873 0.00015 0.00000 0.00219 0.00226 2.17099 D15 -2.02088 0.00002 0.00000 0.00440 0.00446 -2.01642 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09358 0.00013 0.00000 -0.00220 -0.00220 -2.09578 D18 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D19 2.02088 -0.00002 0.00000 -0.00439 -0.00446 2.01642 D20 1.17204 -0.00228 0.00000 -0.04069 -0.04075 1.13129 D21 -1.56073 -0.00172 0.00000 -0.03963 -0.03963 -1.60036 D22 -0.56548 -0.00169 0.00000 -0.05750 -0.05745 -0.62293 D23 2.98493 -0.00113 0.00000 -0.05644 -0.05633 2.92860 D24 3.09084 -0.00069 0.00000 -0.01945 -0.01962 3.07122 D25 0.35807 -0.00014 0.00000 -0.01839 -0.01850 0.33957 D26 0.56548 0.00169 0.00000 0.05750 0.05745 0.62293 D27 -3.09084 0.00069 0.00000 0.01945 0.01962 -3.07122 D28 -2.98493 0.00113 0.00000 0.05644 0.05633 -2.92860 D29 -0.35807 0.00014 0.00000 0.01839 0.01850 -0.33957 D30 1.17204 -0.00228 0.00000 -0.04069 -0.04075 1.13129 D31 -1.56073 -0.00172 0.00000 -0.03963 -0.03963 -1.60036 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09358 0.00013 0.00000 -0.00220 -0.00220 -2.09578 D34 2.16873 0.00015 0.00000 0.00219 0.00226 2.17099 D35 -2.16873 -0.00015 0.00000 -0.00218 -0.00226 -2.17099 D36 2.02088 -0.00002 0.00000 -0.00439 -0.00446 2.01642 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09358 -0.00013 0.00000 0.00221 0.00220 2.09578 D39 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D40 -2.02088 0.00002 0.00000 0.00440 0.00446 -2.01642 D41 -1.17204 0.00228 0.00000 0.04068 0.04075 -1.13129 D42 1.56073 0.00172 0.00000 0.03963 0.03963 1.60036 Item Value Threshold Converged? Maximum Force 0.003991 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.113558 0.001800 NO RMS Displacement 0.021291 0.001200 NO Predicted change in Energy=-5.954221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084787 -0.594849 0.243114 2 6 0 0.088225 0.333237 1.255066 3 6 0 1.186812 0.260127 2.093568 4 6 0 0.906920 -1.552140 3.123238 5 6 0 -0.278793 -2.043164 2.605257 6 6 0 -0.364679 -2.407117 1.272784 7 1 0 -0.974105 -0.565347 -0.358468 8 1 0 -0.786943 0.844966 1.620029 9 1 0 -1.192772 -1.782730 3.112998 10 1 0 0.493722 -2.857161 0.808775 11 1 0 -1.307659 -2.725069 0.868613 12 1 0 0.785962 -0.964938 -0.266323 13 1 0 1.275112 0.946943 2.914632 14 1 0 2.124472 -0.064973 1.681501 15 1 0 1.832232 -1.957197 2.756599 16 1 0 0.941558 -1.212778 4.141713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383952 0.000000 3 C 2.402525 1.383952 0.000000 4 C 3.192961 2.777584 2.103063 0.000000 5 C 2.777584 2.757716 2.777584 1.383952 0.000000 6 C 2.103063 2.777584 3.192961 2.402525 1.383952 7 H 1.074085 2.130609 3.370972 4.078516 3.383943 8 H 2.112341 1.077490 2.112341 3.297715 3.093571 9 H 3.297715 3.093571 3.297715 2.112341 1.077490 10 H 2.402645 3.246882 3.442173 2.688968 2.118187 11 H 2.534660 3.383943 4.078516 3.370972 2.130609 12 H 1.074568 2.118187 2.688968 3.442173 3.246882 13 H 3.370972 2.130609 1.074085 2.534660 3.383943 14 H 2.688968 2.118187 1.074568 2.402645 3.246882 15 H 3.442173 3.246882 2.402645 1.074568 2.118187 16 H 4.078516 3.383943 2.534660 1.074085 2.130609 6 7 8 9 10 6 C 0.000000 7 H 2.534660 0.000000 8 H 3.297715 2.436897 0.000000 9 H 2.112341 3.685230 3.049334 0.000000 10 H 1.074568 2.961315 4.000498 3.050919 0.000000 11 H 1.074085 2.506269 3.685230 2.436897 1.807208 12 H 2.402645 1.807208 3.050919 4.000498 2.195848 13 H 4.078516 4.249610 2.436897 3.685230 4.417739 14 H 3.442173 3.743398 3.050919 4.000498 3.349225 15 H 2.688968 4.417739 4.000498 3.050919 2.528945 16 H 3.370972 4.933616 3.685230 2.436897 3.743398 11 12 13 14 15 11 H 0.000000 12 H 2.961315 0.000000 13 H 4.933616 3.743398 0.000000 14 H 4.417739 2.528945 1.807208 0.000000 15 H 3.743398 3.349225 2.961315 2.195848 0.000000 16 H 4.249610 4.417739 2.506269 2.961315 1.807208 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 1.201263 1.051531 0.181481 2 6 0 0.000000 1.378858 -0.422794 3 6 0 -1.201263 1.051531 0.181481 4 6 0 -1.201263 -1.051531 0.181481 5 6 0 0.000000 -1.378858 -0.422794 6 6 0 1.201263 -1.051531 0.181481 7 1 0 2.124805 1.253134 -0.328504 8 1 0 0.000000 1.524667 -1.490373 9 1 0 0.000000 -1.524667 -1.490373 10 1 0 1.264472 -1.097924 1.253185 11 1 0 2.124805 -1.253134 -0.328504 12 1 0 1.264472 1.097924 1.253185 13 1 0 -2.124805 1.253134 -0.328504 14 1 0 -1.264472 1.097924 1.253185 15 1 0 -1.264472 -1.097924 1.253185 16 1 0 -2.124805 -1.253134 -0.328504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5521551 3.8376954 2.4239766 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8488527854 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602413695 A.U. after 10 cycles Convg = 0.2026D-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 -0.001173828 0.003081661 -0.000949617 2 6 0.001869068 -0.001849143 -0.000430020 3 6 -0.000902809 0.003263884 -0.000555225 4 6 -0.001691824 -0.001844900 0.002347414 5 6 0.002170956 0.000105545 -0.001540608 6 6 -0.001962843 -0.002027123 0.001953023 7 1 -0.000052425 0.000260980 -0.000081182 8 1 0.001118689 0.000399244 -0.000953208 9 1 0.000863262 -0.001254616 -0.000013540 10 1 -0.000031065 0.000038876 -0.000143122 11 1 -0.000121009 -0.000183091 0.000171125 12 1 -0.000057534 -0.000132504 -0.000045750 13 1 -0.000055177 0.000259130 -0.000085186 14 1 0.000061916 -0.000052191 0.000128074 15 1 0.000088384 0.000119189 0.000030702 16 1 -0.000123760 -0.000184942 0.000167121 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263884 RMS 0.001175629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003035217 RMS 0.000765825 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 --- 0.00578 0.01377 0.01654 0.01970 0.02973 Eigenvalues --- 0.03940 0.04152 0.05276 0.05286 0.06033 Eigenvalues --- 0.06180 0.06430 0.06622 0.06729 0.07127 Eigenvalues --- 0.07874 0.08192 0.08258 0.08309 0.08608 Eigenvalues --- 0.09857 0.09960 0.14706 0.14742 0.15661 Eigenvalues --- 0.16013 0.19189 0.32224 0.34444 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34507 0.34618 0.38043 0.39995 0.40122 Eigenvalues --- 0.41628 0.568471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00306 0.00000 0.00000 -0.00306 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00306 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00306 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01075 0.00900 -0.00122 0.00000 A5 A6 A7 A8 A9 1 0.00484 -0.00484 -0.00889 0.01075 -0.00900 A10 A11 A12 A13 A14 1 -0.00972 0.01306 0.00122 0.00889 -0.01306 A15 A16 A17 A18 A19 1 0.00972 0.00900 -0.01075 -0.00122 0.00000 A20 A21 A22 A23 A24 1 0.00484 -0.00484 -0.00900 0.01075 0.00122 A25 A26 A27 A28 A29 1 0.00889 0.00972 -0.01306 -0.00889 0.01306 A30 D1 D2 D3 D4 1 -0.00972 -0.08469 -0.08359 -0.09080 -0.08970 D5 D6 D7 D8 D9 1 -0.09790 -0.08469 -0.09080 -0.09680 -0.08359 D10 D11 D12 D13 D14 1 -0.08970 0.20325 0.21038 0.20743 0.20743 D15 D16 D17 D18 D19 1 0.21456 0.21161 0.21038 0.21750 0.21456 D20 D21 D22 D23 D24 1 -0.09790 -0.09680 -0.09080 -0.08970 -0.08469 D25 D26 D27 D28 D29 1 -0.08359 -0.09080 -0.08469 -0.08970 -0.08359 D30 D31 D32 D33 D34 1 -0.09790 -0.09680 0.20325 0.21038 0.20743 D35 D36 D37 D38 D39 1 0.20743 0.21456 0.21161 0.21038 0.21750 D40 D41 D42 1 0.21456 -0.09790 -0.09680 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05218 0.00306 0.00000 0.00578 2 R2 0.00454 0.00000 0.00000 0.01377 3 R3 0.00340 0.00000 -0.00079 0.01654 4 R4 -0.05218 -0.00306 0.00000 0.01970 5 R5 0.00000 0.00000 0.00001 0.02973 6 R6 0.58352 0.00000 0.00000 0.03940 7 R7 -0.00454 0.00000 0.00000 0.04152 8 R8 -0.00340 0.00000 0.00000 0.05276 9 R9 -0.05218 0.00306 0.00000 0.05286 10 R10 -0.00340 0.00000 0.00012 0.06033 11 R11 -0.00454 0.00000 0.00000 0.06180 12 R12 0.05218 -0.00306 0.00000 0.06430 13 R13 0.00000 0.00000 0.00000 0.06622 14 R14 0.00340 0.00000 0.00000 0.06729 15 R15 0.00454 0.00000 -0.00022 0.07127 16 R16 -0.58352 0.00000 0.00000 0.07874 17 A1 -0.04485 -0.01075 0.00000 0.08192 18 A2 -0.01601 0.00900 0.00000 0.08258 19 A3 -0.02158 -0.00122 0.00045 0.08309 20 A4 0.00000 0.00000 0.00000 0.08608 21 A5 -0.00777 0.00484 0.00000 0.09857 22 A6 0.00777 -0.00484 0.00015 0.09960 23 A7 -0.10996 -0.00889 0.00000 0.14706 24 A8 0.04485 0.01075 0.00000 0.14742 25 A9 0.01601 -0.00900 0.00002 0.15661 26 A10 -0.04156 -0.00972 0.00000 0.16013 27 A11 -0.00030 0.01306 0.00000 0.19189 28 A12 0.02158 0.00122 0.00201 0.32224 29 A13 -0.10996 0.00889 0.00000 0.34444 30 A14 -0.00030 -0.01306 0.00000 0.34444 31 A15 -0.04156 0.00972 0.00000 0.34444 32 A16 0.01601 0.00900 -0.00005 0.34444 33 A17 0.04485 -0.01075 0.00000 0.34451 34 A18 0.02158 -0.00122 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00777 0.00484 0.00009 0.34507 37 A21 -0.00777 -0.00484 0.00000 0.34618 38 A22 -0.01601 -0.00900 0.00000 0.38043 39 A23 -0.04485 0.01075 0.00000 0.39995 40 A24 -0.02158 0.00122 0.00257 0.40122 41 A25 0.10996 0.00889 0.00000 0.41628 42 A26 0.04156 0.00972 0.00633 0.56847 43 A27 0.00030 -0.01306 0.000001000.00000 44 A28 0.10996 -0.00889 0.000001000.00000 45 A29 0.00030 0.01306 0.000001000.00000 46 A30 0.04156 -0.00972 0.000001000.00000 47 D1 0.16464 -0.08469 0.000001000.00000 48 D2 0.16287 -0.08359 0.000001000.00000 49 D3 -0.00341 -0.09080 0.000001000.00000 50 D4 -0.00518 -0.08970 0.000001000.00000 51 D5 0.05693 -0.09790 0.000001000.00000 52 D6 0.16464 -0.08469 0.000001000.00000 53 D7 -0.00341 -0.09080 0.000001000.00000 54 D8 0.05516 -0.09680 0.000001000.00000 55 D9 0.16287 -0.08359 0.000001000.00000 56 D10 -0.00518 -0.08970 0.000001000.00000 57 D11 0.00000 0.20325 0.000001000.00000 58 D12 -0.00433 0.21038 0.000001000.00000 59 D13 0.01199 0.20743 0.000001000.00000 60 D14 -0.01199 0.20743 0.000001000.00000 61 D15 -0.01632 0.21456 0.000001000.00000 62 D16 0.00000 0.21161 0.000001000.00000 63 D17 0.00433 0.21038 0.000001000.00000 64 D18 0.00000 0.21750 0.000001000.00000 65 D19 0.01632 0.21456 0.000001000.00000 66 D20 -0.05693 -0.09790 0.000001000.00000 67 D21 -0.05516 -0.09680 0.000001000.00000 68 D22 0.00341 -0.09080 0.000001000.00000 69 D23 0.00518 -0.08970 0.000001000.00000 70 D24 -0.16464 -0.08469 0.000001000.00000 71 D25 -0.16287 -0.08359 0.000001000.00000 72 D26 0.00341 -0.09080 0.000001000.00000 73 D27 -0.16464 -0.08469 0.000001000.00000 74 D28 0.00518 -0.08970 0.000001000.00000 75 D29 -0.16287 -0.08359 0.000001000.00000 76 D30 0.05693 -0.09790 0.000001000.00000 77 D31 0.05516 -0.09680 0.000001000.00000 78 D32 0.00000 0.20325 0.000001000.00000 79 D33 -0.00433 0.21038 0.000001000.00000 80 D34 0.01199 0.20743 0.000001000.00000 81 D35 -0.01199 0.20743 0.000001000.00000 82 D36 -0.01632 0.21456 0.000001000.00000 83 D37 0.00000 0.21161 0.000001000.00000 84 D38 0.00433 0.21038 0.000001000.00000 85 D39 0.00000 0.21750 0.000001000.00000 86 D40 0.01632 0.21456 0.000001000.00000 87 D41 -0.05693 -0.09790 0.000001000.00000 88 D42 -0.05516 -0.09680 0.000001000.00000 RFO step: Lambda0=5.782394902D-03 Lambda=-1.40362497D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00631859 RMS(Int)= 0.00002840 Iteration 2 RMS(Cart)= 0.00002715 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61529 -0.00049 0.00000 0.00063 0.00048 2.61577 R2 2.02973 0.00010 0.00000 0.00038 0.00038 2.03010 R3 2.03064 0.00002 0.00000 0.00016 0.00129 2.03193 R4 2.61529 -0.00049 0.00000 0.00061 0.00048 2.61577 R5 2.03616 -0.00104 0.00000 -0.00079 -0.00079 2.03537 R6 3.97421 0.00304 0.00000 -0.00100 -0.00084 3.97337 R7 2.02973 0.00010 0.00000 0.00038 0.00038 2.03010 R8 2.03064 0.00002 0.00000 0.00016 0.00129 2.03193 R9 2.61529 -0.00049 0.00000 0.00063 0.00048 2.61577 R10 2.03064 0.00002 0.00000 0.00016 0.00129 2.03193 R11 2.02973 0.00010 0.00000 0.00038 0.00038 2.03010 R12 2.61529 -0.00049 0.00000 0.00061 0.00048 2.61577 R13 2.03616 -0.00104 0.00000 -0.00079 -0.00079 2.03537 R14 2.03064 0.00002 0.00000 0.00016 0.00129 2.03193 R15 2.02973 0.00010 0.00000 0.00038 0.00038 2.03010 R16 3.97421 0.00304 0.00000 -0.00100 -0.00084 3.97337 A1 2.08820 -0.00015 0.00000 -0.00129 -0.00132 2.08688 A2 2.06725 0.00015 0.00000 0.00114 0.00048 2.06773 A3 1.99859 0.00000 0.00000 -0.00101 0.00001 1.99860 A4 2.10230 0.00254 0.00000 0.00649 0.00689 2.10919 A5 2.05400 -0.00121 0.00000 -0.00183 -0.00207 2.05193 A6 2.05400 -0.00121 0.00000 -0.00186 -0.00207 2.05193 A7 1.80957 -0.00023 0.00000 0.00140 0.00139 1.81096 A8 2.08820 -0.00015 0.00000 -0.00122 -0.00132 2.08688 A9 2.06725 0.00015 0.00000 0.00108 0.00048 2.06773 A10 1.75961 0.00079 0.00000 0.00166 0.00153 1.76114 A11 1.61398 -0.00055 0.00000 -0.00096 -0.00135 1.61263 A12 1.99859 0.00000 0.00000 -0.00100 0.00001 1.99860 A13 1.80957 -0.00023 0.00000 0.00145 0.00139 1.81096 A14 1.61398 -0.00055 0.00000 -0.00105 -0.00135 1.61263 A15 1.75961 0.00079 0.00000 0.00173 0.00153 1.76114 A16 2.06725 0.00015 0.00000 0.00114 0.00048 2.06773 A17 2.08820 -0.00015 0.00000 -0.00129 -0.00132 2.08688 A18 1.99859 0.00000 0.00000 -0.00101 0.00001 1.99860 A19 2.10230 0.00254 0.00000 0.00649 0.00689 2.10919 A20 2.05400 -0.00121 0.00000 -0.00183 -0.00207 2.05193 A21 2.05400 -0.00121 0.00000 -0.00186 -0.00207 2.05193 A22 2.06725 0.00015 0.00000 0.00108 0.00048 2.06773 A23 2.08820 -0.00015 0.00000 -0.00122 -0.00132 2.08688 A24 1.99859 0.00000 0.00000 -0.00100 0.00001 1.99860 A25 1.80957 -0.00023 0.00000 0.00145 0.00139 1.81096 A26 1.75961 0.00079 0.00000 0.00173 0.00153 1.76114 A27 1.61398 -0.00055 0.00000 -0.00105 -0.00135 1.61263 A28 1.80957 -0.00023 0.00000 0.00140 0.00139 1.81096 A29 1.61398 -0.00055 0.00000 -0.00096 -0.00135 1.61263 A30 1.75961 0.00079 0.00000 0.00166 0.00153 1.76114 D1 3.07122 -0.00017 0.00000 -0.00422 -0.00441 3.06681 D2 0.33957 -0.00016 0.00000 -0.01124 -0.01129 0.32828 D3 -0.62293 -0.00019 0.00000 -0.00679 -0.00604 -0.62898 D4 2.92860 -0.00017 0.00000 -0.01381 -0.01292 2.91568 D5 -1.13129 0.00092 0.00000 0.00613 0.00666 -1.12463 D6 -3.07122 0.00017 0.00000 0.00367 0.00441 -3.06681 D7 0.62293 0.00019 0.00000 0.00620 0.00604 0.62898 D8 1.60036 0.00091 0.00000 0.01316 0.01353 1.61390 D9 -0.33957 0.00016 0.00000 0.01069 0.01129 -0.32828 D10 -2.92860 0.00017 0.00000 0.01322 0.01292 -2.91568 D11 0.00000 0.00000 0.00000 0.00067 0.00000 0.00000 D12 2.09578 -0.00006 0.00000 0.00182 0.00035 2.09613 D13 -2.17099 -0.00008 0.00000 0.00078 0.00026 -2.17073 D14 2.17099 0.00008 0.00000 0.00058 -0.00026 2.17073 D15 -2.01642 0.00002 0.00000 0.00173 0.00009 -2.01633 D16 0.00000 0.00000 0.00000 0.00070 0.00000 0.00000 D17 -2.09578 0.00006 0.00000 -0.00044 -0.00035 -2.09613 D18 0.00000 0.00000 0.00000 0.00071 0.00000 0.00000 D19 2.01642 -0.00002 0.00000 -0.00032 -0.00009 2.01633 D20 1.13129 -0.00092 0.00000 -0.00678 -0.00666 1.12463 D21 -1.60036 -0.00091 0.00000 -0.01379 -0.01353 -1.61390 D22 -0.62293 -0.00019 0.00000 -0.00679 -0.00604 -0.62898 D23 2.92860 -0.00017 0.00000 -0.01381 -0.01292 2.91568 D24 3.07122 -0.00017 0.00000 -0.00422 -0.00441 3.06681 D25 0.33957 -0.00016 0.00000 -0.01124 -0.01129 0.32828 D26 0.62293 0.00019 0.00000 0.00620 0.00604 0.62898 D27 -3.07122 0.00017 0.00000 0.00367 0.00441 -3.06681 D28 -2.92860 0.00017 0.00000 0.01322 0.01292 -2.91568 D29 -0.33957 0.00016 0.00000 0.01069 0.01129 -0.32828 D30 1.13129 -0.00092 0.00000 -0.00678 -0.00666 1.12463 D31 -1.60036 -0.00091 0.00000 -0.01379 -0.01353 -1.61390 D32 0.00000 0.00000 0.00000 0.00067 0.00000 0.00000 D33 -2.09578 0.00006 0.00000 -0.00044 -0.00035 -2.09613 D34 2.17099 0.00008 0.00000 0.00058 -0.00026 2.17073 D35 -2.17099 -0.00008 0.00000 0.00078 0.00026 -2.17073 D36 2.01642 -0.00002 0.00000 -0.00032 -0.00009 2.01633 D37 0.00000 0.00000 0.00000 0.00070 0.00000 0.00000 D38 2.09578 -0.00006 0.00000 0.00182 0.00035 2.09613 D39 0.00000 0.00000 0.00000 0.00071 0.00000 0.00000 D40 -2.01642 0.00002 0.00000 0.00173 0.00009 -2.01633 D41 -1.13129 0.00092 0.00000 0.00613 0.00666 -1.12463 D42 1.60036 0.00091 0.00000 0.01316 0.01353 1.61390 Item Value Threshold Converged? Maximum Force 0.003035 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.028271 0.001800 NO RMS Displacement 0.006301 0.001200 NO Predicted change in Energy=-6.880369D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086894 -0.595654 0.241580 2 6 0 0.092459 0.332976 1.252277 3 6 0 1.187440 0.261161 2.096013 4 6 0 0.907608 -1.550722 3.125464 5 6 0 -0.275012 -2.046361 2.604137 6 6 0 -0.366726 -2.407538 1.271031 7 1 0 -0.978332 -0.562211 -0.357008 8 1 0 -0.779143 0.854849 1.610103 9 1 0 -1.188809 -1.797691 3.117187 10 1 0 0.489380 -2.858414 0.802033 11 1 0 -1.312265 -2.724389 0.871469 12 1 0 0.781182 -0.969024 -0.271455 13 1 0 1.270881 0.950077 2.916086 14 1 0 2.128094 -0.063410 1.688594 15 1 0 1.836291 -1.952800 2.762082 16 1 0 0.936948 -1.212101 4.144564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384208 0.000000 3 C 2.407692 1.384208 0.000000 4 C 3.196558 2.778780 2.102617 0.000000 5 C 2.778780 2.761124 2.778780 1.384208 0.000000 6 C 2.102617 2.778780 3.196558 2.407692 1.384208 7 H 1.074285 2.130200 3.374289 4.081855 3.386110 8 H 2.110930 1.077071 2.110930 3.305786 3.107937 9 H 3.305786 3.107937 3.305786 2.110930 1.077071 10 H 2.401308 3.247342 3.448684 2.698760 2.119269 11 H 2.535706 3.386110 4.081855 3.374289 2.130200 12 H 1.075251 2.119269 2.698760 3.448684 3.247342 13 H 3.374289 2.130200 1.074285 2.535706 3.386110 14 H 2.698760 2.119269 1.075251 2.401308 3.247342 15 H 3.448684 3.247342 2.401308 1.075251 2.119269 16 H 4.081855 3.386110 2.535706 1.074285 2.130200 6 7 8 9 10 6 C 0.000000 7 H 2.535706 0.000000 8 H 3.305786 2.432542 0.000000 9 H 2.110930 3.693338 3.078164 0.000000 10 H 1.075251 2.961436 4.006301 3.049818 0.000000 11 H 1.074285 2.509119 3.693338 2.432542 1.807957 12 H 2.401308 1.807957 3.049818 4.006301 2.192560 13 H 4.081855 4.249603 2.432542 3.693338 4.425446 14 H 3.448684 3.752756 3.049818 4.006301 3.359080 15 H 2.698760 4.425446 4.006301 3.049818 2.544818 16 H 3.374289 4.935059 3.693338 2.432542 3.752756 11 12 13 14 15 11 H 0.000000 12 H 2.961436 0.000000 13 H 4.935059 3.752756 0.000000 14 H 4.425446 2.544818 1.807957 0.000000 15 H 3.752756 3.359080 2.961436 2.192560 0.000000 16 H 4.249603 4.425446 2.509119 2.961436 1.807957 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 1.203846 1.051308 0.180019 2 6 0 0.000000 1.380562 -0.418627 3 6 0 -1.203846 1.051308 0.180019 4 6 0 -1.203846 -1.051308 0.180019 5 6 0 0.000000 -1.380562 -0.418627 6 6 0 1.203846 -1.051308 0.180019 7 1 0 2.124801 1.254560 -0.334392 8 1 0 0.000000 1.539082 -1.483969 9 1 0 0.000000 -1.539082 -1.483969 10 1 0 1.272409 -1.096280 1.252140 11 1 0 2.124801 -1.254560 -0.334392 12 1 0 1.272409 1.096280 1.252140 13 1 0 -2.124801 1.254560 -0.334392 14 1 0 -1.272409 1.096280 1.252140 15 1 0 -1.272409 -1.096280 1.252140 16 1 0 -2.124801 -1.254560 -0.334392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5424619 3.8366243 2.4174996 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7101168183 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= 4895732. SCF Done: E(RHF) = -231.602522777 A.U. after 9 cycles Convg = 0.4786D-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 -0.000005194 0.003004839 -0.000819842 2 6 0.001389084 -0.001118836 -0.000437611 3 6 -0.000465790 0.002695152 -0.001490108 4 6 -0.001261670 -0.002458085 0.001437788 5 6 0.001539474 -0.000145074 -0.000990870 6 6 -0.000801075 -0.002148397 0.002108055 7 1 0.000135462 0.000316553 -0.000053111 8 1 0.000632451 0.000115519 -0.000487983 9 1 0.000519956 -0.000612876 -0.000074134 10 1 -0.000413105 0.000360544 0.000014207 11 1 0.000051134 -0.000229462 0.000257117 12 1 -0.000479317 -0.000068175 0.000257791 13 1 -0.000016377 0.000214462 -0.000274070 14 1 -0.000395270 -0.000011665 0.000380099 15 1 -0.000329057 0.000417054 0.000136515 16 1 -0.000100705 -0.000331553 0.000036158 ------------------------------------------------------------------- Cartesian Forces: Max 0.003004839 RMS 0.001005635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002986935 RMS 0.000620334 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 --- 0.00578 0.01373 0.01622 0.01962 0.03178 Eigenvalues --- 0.03942 0.04135 0.05279 0.05281 0.06041 Eigenvalues --- 0.06183 0.06426 0.06633 0.06729 0.07074 Eigenvalues --- 0.07870 0.08196 0.08265 0.08286 0.08621 Eigenvalues --- 0.09870 0.09983 0.14760 0.14794 0.16027 Eigenvalues --- 0.16049 0.19241 0.31559 0.34444 0.34444 Eigenvalues --- 0.34444 0.34451 0.34451 0.34451 0.34452 Eigenvalues --- 0.34536 0.34618 0.38043 0.39687 0.40022 Eigenvalues --- 0.41628 0.526971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.01069 0.00900 -0.00121 0.00000 A5 A6 A7 A8 A9 1 0.00473 -0.00473 -0.00875 0.01069 -0.00900 A10 A11 A12 A13 A14 1 -0.00972 0.01304 0.00121 0.00875 -0.01304 A15 A16 A17 A18 A19 1 0.00972 0.00900 -0.01069 -0.00121 0.00000 A20 A21 A22 A23 A24 1 0.00473 -0.00473 -0.00900 0.01069 0.00121 A25 A26 A27 A28 A29 1 0.00875 0.00972 -0.01304 -0.00875 0.01304 A30 D1 D2 D3 D4 1 -0.00972 -0.08481 -0.08376 -0.09076 -0.08971 D5 D6 D7 D8 D9 1 -0.09792 -0.08481 -0.09076 -0.09687 -0.08376 D10 D11 D12 D13 D14 1 -0.08971 0.20328 0.21036 0.20742 0.20742 D15 D16 D17 D18 D19 1 0.21450 0.21156 0.21036 0.21744 0.21450 D20 D21 D22 D23 D24 1 -0.09792 -0.09687 -0.09076 -0.08971 -0.08481 D25 D26 D27 D28 D29 1 -0.08376 -0.09076 -0.08481 -0.08971 -0.08376 D30 D31 D32 D33 D34 1 -0.09792 -0.09687 0.20328 0.21036 0.20742 D35 D36 D37 D38 D39 1 0.20742 0.21450 0.21156 0.21036 0.21744 D40 D41 D42 1 0.21450 -0.09792 -0.09687 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05211 0.00303 0.00000 0.00578 2 R2 0.00454 0.00000 0.00000 0.01373 3 R3 0.00340 0.00000 -0.00150 0.01622 4 R4 -0.05211 -0.00303 0.00000 0.01962 5 R5 0.00000 0.00000 -0.00038 0.03178 6 R6 0.58388 0.00000 0.00000 0.03942 7 R7 -0.00454 0.00000 0.00000 0.04135 8 R8 -0.00340 0.00000 0.00000 0.05279 9 R9 -0.05211 0.00303 0.00000 0.05281 10 R10 -0.00340 0.00000 0.00017 0.06041 11 R11 -0.00454 0.00000 0.00000 0.06183 12 R12 0.05211 -0.00303 0.00000 0.06426 13 R13 0.00000 0.00000 0.00000 0.06633 14 R14 0.00340 0.00000 0.00000 0.06729 15 R15 0.00454 0.00000 -0.00003 0.07074 16 R16 -0.58388 0.00000 0.00000 0.07870 17 A1 -0.04508 -0.01069 0.00000 0.08196 18 A2 -0.01604 0.00900 0.00000 0.08265 19 A3 -0.02161 -0.00121 0.00044 0.08286 20 A4 0.00000 0.00000 0.00000 0.08621 21 A5 -0.00763 0.00473 0.00000 0.09870 22 A6 0.00763 -0.00473 0.00033 0.09983 23 A7 -0.11003 -0.00875 0.00000 0.14760 24 A8 0.04508 0.01069 0.00000 0.14794 25 A9 0.01604 -0.00900 0.00000 0.16027 26 A10 -0.04197 -0.00972 -0.00116 0.16049 27 A11 0.00009 0.01304 0.00000 0.19241 28 A12 0.02161 0.00121 0.00163 0.31559 29 A13 -0.11003 0.00875 0.00000 0.34444 30 A14 0.00009 -0.01304 0.00000 0.34444 31 A15 -0.04197 0.00972 0.00000 0.34444 32 A16 0.01604 0.00900 0.00000 0.34451 33 A17 0.04508 -0.01069 0.00000 0.34451 34 A18 0.02161 -0.00121 0.00000 0.34451 35 A19 0.00000 0.00000 -0.00057 0.34452 36 A20 0.00763 0.00473 -0.00072 0.34536 37 A21 -0.00763 -0.00473 0.00000 0.34618 38 A22 -0.01604 -0.00900 0.00000 0.38043 39 A23 -0.04508 0.01069 -0.00114 0.39687 40 A24 -0.02161 0.00121 0.00000 0.40022 41 A25 0.11003 0.00875 0.00000 0.41628 42 A26 0.04197 0.00972 0.00500 0.52697 43 A27 -0.00009 -0.01304 0.000001000.00000 44 A28 0.11003 -0.00875 0.000001000.00000 45 A29 -0.00009 0.01304 0.000001000.00000 46 A30 0.04197 -0.00972 0.000001000.00000 47 D1 0.16436 -0.08481 0.000001000.00000 48 D2 0.16266 -0.08376 0.000001000.00000 49 D3 -0.00362 -0.09076 0.000001000.00000 50 D4 -0.00532 -0.08971 0.000001000.00000 51 D5 0.05633 -0.09792 0.000001000.00000 52 D6 0.16436 -0.08481 0.000001000.00000 53 D7 -0.00362 -0.09076 0.000001000.00000 54 D8 0.05463 -0.09687 0.000001000.00000 55 D9 0.16266 -0.08376 0.000001000.00000 56 D10 -0.00532 -0.08971 0.000001000.00000 57 D11 0.00000 0.20328 0.000001000.00000 58 D12 -0.00412 0.21036 0.000001000.00000 59 D13 0.01230 0.20742 0.000001000.00000 60 D14 -0.01230 0.20742 0.000001000.00000 61 D15 -0.01642 0.21450 0.000001000.00000 62 D16 0.00000 0.21156 0.000001000.00000 63 D17 0.00412 0.21036 0.000001000.00000 64 D18 0.00000 0.21744 0.000001000.00000 65 D19 0.01642 0.21450 0.000001000.00000 66 D20 -0.05633 -0.09792 0.000001000.00000 67 D21 -0.05463 -0.09687 0.000001000.00000 68 D22 0.00362 -0.09076 0.000001000.00000 69 D23 0.00532 -0.08971 0.000001000.00000 70 D24 -0.16436 -0.08481 0.000001000.00000 71 D25 -0.16266 -0.08376 0.000001000.00000 72 D26 0.00362 -0.09076 0.000001000.00000 73 D27 -0.16436 -0.08481 0.000001000.00000 74 D28 0.00532 -0.08971 0.000001000.00000 75 D29 -0.16266 -0.08376 0.000001000.00000 76 D30 0.05633 -0.09792 0.000001000.00000 77 D31 0.05463 -0.09687 0.000001000.00000 78 D32 0.00000 0.20328 0.000001000.00000 79 D33 -0.00412 0.21036 0.000001000.00000 80 D34 0.01230 0.20742 0.000001000.00000 81 D35 -0.01230 0.20742 0.000001000.00000 82 D36 -0.01642 0.21450 0.000001000.00000 83 D37 0.00000 0.21156 0.000001000.00000 84 D38 0.00412 0.21036 0.000001000.00000 85 D39 0.00000 0.21744 0.000001000.00000 86 D40 0.01642 0.21450 0.000001000.00000 87 D41 -0.05633 -0.09792 0.000001000.00000 88 D42 -0.05463 -0.09687 0.000001000.00000 RFO step: Lambda0=5.781654710D-03 Lambda=-2.15562976D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01180695 RMS(Int)= 0.00009239 Iteration 2 RMS(Cart)= 0.00008680 RMS(Int)= 0.00001331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61577 -0.00098 0.00000 -0.00246 -0.00147 2.61430 R2 2.03010 -0.00007 0.00000 -0.00047 -0.00047 2.02964 R3 2.03193 -0.00049 0.00000 -0.00167 -0.00932 2.02262 R4 2.61577 -0.00098 0.00000 -0.00232 -0.00147 2.61430 R5 2.03537 -0.00062 0.00000 0.00065 0.00064 2.03601 R6 3.97337 0.00299 0.00000 0.01701 0.01591 3.98928 R7 2.03010 -0.00007 0.00000 -0.00047 -0.00047 2.02964 R8 2.03193 -0.00049 0.00000 -0.00167 -0.00932 2.02262 R9 2.61577 -0.00098 0.00000 -0.00246 -0.00147 2.61430 R10 2.03193 -0.00049 0.00000 -0.00167 -0.00932 2.02262 R11 2.03010 -0.00007 0.00000 -0.00047 -0.00047 2.02964 R12 2.61577 -0.00098 0.00000 -0.00232 -0.00147 2.61430 R13 2.03537 -0.00062 0.00000 0.00065 0.00064 2.03601 R14 2.03193 -0.00049 0.00000 -0.00167 -0.00932 2.02262 R15 2.03010 -0.00007 0.00000 -0.00047 -0.00047 2.02964 R16 3.97337 0.00299 0.00000 0.01701 0.01591 3.98928 A1 2.08688 -0.00019 0.00000 -0.00334 -0.00313 2.08375 A2 2.06773 0.00016 0.00000 0.00321 0.00777 2.07550 A3 1.99860 0.00000 0.00000 -0.00049 -0.00743 1.99116 A4 2.10919 0.00123 0.00000 0.00249 -0.00041 2.10878 A5 2.05193 -0.00060 0.00000 0.00163 0.00322 2.05515 A6 2.05193 -0.00060 0.00000 0.00184 0.00322 2.05515 A7 1.81096 -0.00001 0.00000 0.00370 0.00362 1.81459 A8 2.08688 -0.00019 0.00000 -0.00382 -0.00313 2.08375 A9 2.06773 0.00016 0.00000 0.00361 0.00777 2.07550 A10 1.76114 0.00059 0.00000 0.00145 0.00245 1.76359 A11 1.61263 -0.00053 0.00000 -0.00372 -0.00110 1.61154 A12 1.99860 0.00000 0.00000 -0.00055 -0.00743 1.99116 A13 1.81096 -0.00001 0.00000 0.00331 0.00362 1.81459 A14 1.61263 -0.00053 0.00000 -0.00314 -0.00110 1.61154 A15 1.76114 0.00059 0.00000 0.00102 0.00245 1.76359 A16 2.06773 0.00016 0.00000 0.00321 0.00777 2.07550 A17 2.08688 -0.00019 0.00000 -0.00334 -0.00313 2.08375 A18 1.99860 0.00000 0.00000 -0.00049 -0.00743 1.99116 A19 2.10919 0.00123 0.00000 0.00249 -0.00041 2.10878 A20 2.05193 -0.00060 0.00000 0.00163 0.00322 2.05515 A21 2.05193 -0.00060 0.00000 0.00184 0.00322 2.05515 A22 2.06773 0.00016 0.00000 0.00361 0.00777 2.07550 A23 2.08688 -0.00019 0.00000 -0.00382 -0.00313 2.08375 A24 1.99860 0.00000 0.00000 -0.00055 -0.00743 1.99116 A25 1.81096 -0.00001 0.00000 0.00331 0.00362 1.81459 A26 1.76114 0.00059 0.00000 0.00102 0.00245 1.76359 A27 1.61263 -0.00053 0.00000 -0.00314 -0.00110 1.61154 A28 1.81096 -0.00001 0.00000 0.00370 0.00362 1.81459 A29 1.61263 -0.00053 0.00000 -0.00372 -0.00110 1.61154 A30 1.76114 0.00059 0.00000 0.00145 0.00245 1.76359 D1 3.06681 -0.00002 0.00000 -0.00448 -0.00321 3.06360 D2 0.32828 0.00004 0.00000 -0.02121 -0.02088 0.30740 D3 -0.62898 -0.00008 0.00000 -0.00583 -0.01091 -0.63989 D4 2.91568 -0.00002 0.00000 -0.02256 -0.02859 2.88709 D5 -1.12463 0.00066 0.00000 0.01083 0.00729 -1.11734 D6 -3.06681 0.00002 0.00000 0.00826 0.00321 -3.06360 D7 0.62898 0.00008 0.00000 0.00987 0.01091 0.63989 D8 1.61390 0.00060 0.00000 0.02751 0.02496 1.63886 D9 -0.32828 -0.00004 0.00000 0.02494 0.02088 -0.30740 D10 -2.91568 0.00002 0.00000 0.02656 0.02859 -2.88709 D11 0.00000 0.00000 0.00000 -0.00453 0.00000 0.00000 D12 2.09613 0.00000 0.00000 -0.00150 0.00850 2.10463 D13 -2.17073 -0.00003 0.00000 -0.00260 0.00095 -2.16979 D14 2.17073 0.00003 0.00000 -0.00664 -0.00095 2.16979 D15 -2.01633 0.00004 0.00000 -0.00361 0.00756 -2.00877 D16 0.00000 0.00000 0.00000 -0.00471 0.00000 0.00000 D17 -2.09613 0.00000 0.00000 -0.00787 -0.00850 -2.10463 D18 0.00000 0.00000 0.00000 -0.00484 0.00000 0.00000 D19 2.01633 -0.00004 0.00000 -0.00594 -0.00756 2.00877 D20 1.12463 -0.00066 0.00000 -0.00647 -0.00729 1.11734 D21 -1.61390 -0.00060 0.00000 -0.02320 -0.02496 -1.63886 D22 -0.62898 -0.00008 0.00000 -0.00583 -0.01091 -0.63989 D23 2.91568 -0.00002 0.00000 -0.02256 -0.02859 2.88709 D24 3.06681 -0.00002 0.00000 -0.00448 -0.00321 3.06360 D25 0.32828 0.00004 0.00000 -0.02121 -0.02088 0.30740 D26 0.62898 0.00008 0.00000 0.00987 0.01091 0.63989 D27 -3.06681 0.00002 0.00000 0.00826 0.00321 -3.06360 D28 -2.91568 0.00002 0.00000 0.02656 0.02859 -2.88709 D29 -0.32828 -0.00004 0.00000 0.02494 0.02088 -0.30740 D30 1.12463 -0.00066 0.00000 -0.00647 -0.00729 1.11734 D31 -1.61390 -0.00060 0.00000 -0.02320 -0.02496 -1.63886 D32 0.00000 0.00000 0.00000 -0.00453 0.00000 0.00000 D33 -2.09613 0.00000 0.00000 -0.00787 -0.00850 -2.10463 D34 2.17073 0.00003 0.00000 -0.00664 -0.00095 2.16979 D35 -2.17073 -0.00003 0.00000 -0.00260 0.00095 -2.16979 D36 2.01633 -0.00004 0.00000 -0.00594 -0.00756 2.00877 D37 0.00000 0.00000 0.00000 -0.00471 0.00000 0.00000 D38 2.09613 0.00000 0.00000 -0.00150 0.00850 2.10463 D39 0.00000 0.00000 0.00000 -0.00484 0.00000 0.00000 D40 -2.01633 0.00004 0.00000 -0.00361 0.00756 -2.00877 D41 -1.12463 0.00066 0.00000 0.01083 0.00729 -1.11734 D42 1.61390 0.00060 0.00000 0.02751 0.02496 1.63886 Item Value Threshold Converged? Maximum Force 0.002987 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.061714 0.001800 NO RMS Displacement 0.011857 0.001200 NO Predicted change in Energy=-3.401030D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084372 -0.592394 0.239404 2 6 0 0.097479 0.338982 1.246052 3 6 0 1.189095 0.263838 2.092575 4 6 0 0.908142 -1.555302 3.126150 5 6 0 -0.272359 -2.055680 2.606619 6 6 0 -0.365325 -2.411534 1.272978 7 1 0 -0.976076 -0.555369 -0.358134 8 1 0 -0.767575 0.881473 1.589852 9 1 0 -1.186396 -1.830348 3.130618 10 1 0 0.480743 -2.862907 0.797563 11 1 0 -1.311805 -2.729176 0.876950 12 1 0 0.773300 -0.968635 -0.278699 13 1 0 1.270214 0.954954 2.910707 14 1 0 2.130387 -0.056179 1.696158 15 1 0 1.837831 -1.950452 2.772420 16 1 0 0.934485 -1.218853 4.145791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383428 0.000000 3 C 2.406055 1.383428 0.000000 4 C 3.200872 2.789311 2.111038 0.000000 5 C 2.789311 2.778908 2.789311 1.383428 0.000000 6 C 2.111038 2.789311 3.200872 2.406055 1.383428 7 H 1.074039 2.127393 3.371208 4.085386 3.396456 8 H 2.112525 1.077411 2.112525 3.332583 3.147367 9 H 3.332583 3.147367 3.332583 2.112525 1.077411 10 H 2.405437 3.255784 3.457652 2.704592 2.119307 11 H 2.545367 3.396456 4.085386 3.371208 2.127393 12 H 1.070322 2.119307 2.704592 3.457652 3.255784 13 H 3.371208 2.127393 1.074039 2.545367 3.396456 14 H 2.704592 2.119307 1.070322 2.405437 3.255784 15 H 3.457652 3.255784 2.405437 1.070322 2.119307 16 H 4.085386 3.396456 2.545367 1.074039 2.127393 6 7 8 9 10 6 C 0.000000 7 H 2.545367 0.000000 8 H 3.332583 2.429535 0.000000 9 H 2.112525 3.720376 3.146958 0.000000 10 H 1.070322 2.963561 4.025718 3.047734 0.000000 11 H 1.074039 2.522614 3.720376 2.429535 1.799282 12 H 2.405437 1.799282 3.047734 4.025718 2.198226 13 H 4.085386 4.244080 2.429535 3.720376 4.434490 14 H 3.457652 3.757582 3.047734 4.025718 3.377354 15 H 2.704592 4.434490 4.025718 3.047734 2.564044 16 H 3.371208 4.937185 3.720376 2.429535 3.757582 11 12 13 14 15 11 H 0.000000 12 H 2.963561 0.000000 13 H 4.937185 3.757582 0.000000 14 H 4.434490 2.564044 1.799282 0.000000 15 H 3.757582 3.377354 2.963561 2.198226 0.000000 16 H 4.244080 4.434490 2.522614 2.963561 1.799282 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 1.203027 1.055519 0.179674 2 6 0 0.000000 1.389454 -0.416217 3 6 0 -1.203027 1.055519 0.179674 4 6 0 -1.203027 -1.055519 0.179674 5 6 0 0.000000 -1.389454 -0.416217 6 6 0 1.203027 -1.055519 0.179674 7 1 0 2.122040 1.261307 -0.336684 8 1 0 0.000000 1.573479 -1.477795 9 1 0 0.000000 -1.573479 -1.477795 10 1 0 1.282022 -1.099113 1.246187 11 1 0 2.122040 -1.261307 -0.336684 12 1 0 1.282022 1.099113 1.246187 13 1 0 -2.122040 1.261307 -0.336684 14 1 0 -1.282022 1.099113 1.246187 15 1 0 -1.282022 -1.099113 1.246187 16 1 0 -2.122040 -1.261307 -0.336684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5501267 3.8025103 2.4027488 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4356626710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602516671 A.U. after 9 cycles Convg = 0.6565D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003939702 0.003441574 -0.000571019 2 6 0.001519568 -0.001515166 -0.000344159 3 6 -0.002563312 0.004367008 0.001431928 4 6 -0.003287561 -0.000322425 0.004096307 5 6 0.001768421 0.000096132 -0.001259645 6 6 -0.004663951 -0.001247859 0.002093360 7 1 -0.000416238 0.000291473 -0.000059862 8 1 0.000634903 -0.001077088 0.000061360 9 1 0.000867461 0.000428697 -0.000794177 10 1 0.003267629 -0.000213544 -0.001217651 11 1 -0.000476149 -0.000096447 0.000160541 12 1 0.003042170 -0.001673366 -0.000388229 13 1 -0.000244026 0.000407261 0.000190743 14 1 0.002284632 -0.002182707 -0.001490611 15 1 0.002510091 -0.000722885 -0.002320033 16 1 -0.000303938 0.000019341 0.000411146 ------------------------------------------------------------------- Cartesian Forces: Max 0.004663951 RMS 0.001899657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003213907 RMS 0.000901755 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 --- 0.00575 0.01314 0.01365 0.01946 0.03151 Eigenvalues --- 0.03937 0.04134 0.05253 0.05274 0.06120 Eigenvalues --- 0.06170 0.06418 0.06647 0.06728 0.07134 Eigenvalues --- 0.07853 0.08150 0.08214 0.08285 0.08639 Eigenvalues --- 0.09907 0.10022 0.14850 0.14879 0.15939 Eigenvalues --- 0.16073 0.19245 0.31103 0.34444 0.34444 Eigenvalues --- 0.34444 0.34451 0.34451 0.34451 0.34452 Eigenvalues --- 0.34618 0.34806 0.38077 0.39502 0.40034 Eigenvalues --- 0.41614 0.504111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00299 0.00000 0.00000 -0.00299 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00299 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00299 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01049 0.00883 -0.00116 0.00000 A5 A6 A7 A8 A9 1 0.00453 -0.00453 -0.00858 0.01049 -0.00883 A10 A11 A12 A13 A14 1 -0.00970 0.01305 0.00116 0.00858 -0.01305 A15 A16 A17 A18 A19 1 0.00970 0.00883 -0.01049 -0.00116 0.00000 A20 A21 A22 A23 A24 1 0.00453 -0.00453 -0.00883 0.01049 0.00116 A25 A26 A27 A28 A29 1 0.00858 0.00970 -0.01305 -0.00858 0.01305 A30 D1 D2 D3 D4 1 -0.00970 -0.08454 -0.08357 -0.09032 -0.08935 D5 D6 D7 D8 D9 1 -0.09756 -0.08454 -0.09032 -0.09659 -0.08357 D10 D11 D12 D13 D14 1 -0.08935 0.20378 0.21063 0.20769 0.20769 D15 D16 D17 D18 D19 1 0.21454 0.21160 0.21063 0.21747 0.21454 D20 D21 D22 D23 D24 1 -0.09756 -0.09659 -0.09032 -0.08935 -0.08454 D25 D26 D27 D28 D29 1 -0.08357 -0.09032 -0.08454 -0.08935 -0.08357 D30 D31 D32 D33 D34 1 -0.09756 -0.09659 0.20378 0.21063 0.20769 D35 D36 D37 D38 D39 1 0.20769 0.21454 0.21160 0.21063 0.21747 D40 D41 D42 1 0.21454 -0.09756 -0.09659 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05209 0.00299 0.00000 0.00575 2 R2 0.00454 0.00000 0.00033 0.01314 3 R3 0.00340 0.00000 0.00000 0.01365 4 R4 -0.05209 -0.00299 0.00000 0.01946 5 R5 0.00000 0.00000 0.00066 0.03151 6 R6 0.58399 0.00000 0.00000 0.03937 7 R7 -0.00454 0.00000 0.00000 0.04134 8 R8 -0.00340 0.00000 0.00000 0.05253 9 R9 -0.05209 0.00299 0.00000 0.05274 10 R10 -0.00340 0.00000 -0.00055 0.06120 11 R11 -0.00454 0.00000 0.00000 0.06170 12 R12 0.05209 -0.00299 0.00000 0.06418 13 R13 0.00000 0.00000 0.00000 0.06647 14 R14 0.00340 0.00000 0.00000 0.06728 15 R15 0.00454 0.00000 0.00186 0.07134 16 R16 -0.58399 0.00000 0.00000 0.07853 17 A1 -0.04550 -0.01049 -0.00022 0.08150 18 A2 -0.01637 0.00883 0.00000 0.08214 19 A3 -0.02160 -0.00116 0.00000 0.08285 20 A4 0.00000 0.00000 0.00000 0.08639 21 A5 -0.00764 0.00453 0.00000 0.09907 22 A6 0.00764 -0.00453 -0.00044 0.10022 23 A7 -0.11014 -0.00858 0.00000 0.14850 24 A8 0.04550 0.01049 0.00000 0.14879 25 A9 0.01637 -0.00883 0.00135 0.15939 26 A10 -0.04221 -0.00970 0.00000 0.16073 27 A11 0.00086 0.01305 0.00000 0.19245 28 A12 0.02160 0.00116 0.00175 0.31103 29 A13 -0.11014 0.00858 0.00000 0.34444 30 A14 0.00086 -0.01305 0.00000 0.34444 31 A15 -0.04221 0.00970 0.00000 0.34444 32 A16 0.01637 0.00883 0.00000 0.34451 33 A17 0.04550 -0.01049 0.00000 0.34451 34 A18 0.02160 -0.00116 0.00000 0.34451 35 A19 0.00000 0.00000 -0.00192 0.34452 36 A20 0.00764 0.00453 0.00000 0.34618 37 A21 -0.00764 -0.00453 0.00602 0.34806 38 A22 -0.01637 -0.00883 0.00000 0.38077 39 A23 -0.04550 0.01049 -0.00329 0.39502 40 A24 -0.02160 0.00116 0.00000 0.40034 41 A25 0.11014 0.00858 0.00000 0.41614 42 A26 0.04221 0.00970 -0.00338 0.50411 43 A27 -0.00086 -0.01305 0.000001000.00000 44 A28 0.11014 -0.00858 0.000001000.00000 45 A29 -0.00086 0.01305 0.000001000.00000 46 A30 0.04221 -0.00970 0.000001000.00000 47 D1 0.16409 -0.08454 0.000001000.00000 48 D2 0.16246 -0.08357 0.000001000.00000 49 D3 -0.00398 -0.09032 0.000001000.00000 50 D4 -0.00561 -0.08935 0.000001000.00000 51 D5 0.05622 -0.09756 0.000001000.00000 52 D6 0.16409 -0.08454 0.000001000.00000 53 D7 -0.00398 -0.09032 0.000001000.00000 54 D8 0.05459 -0.09659 0.000001000.00000 55 D9 0.16246 -0.08357 0.000001000.00000 56 D10 -0.00561 -0.08935 0.000001000.00000 57 D11 0.00000 0.20378 0.000001000.00000 58 D12 -0.00397 0.21063 0.000001000.00000 59 D13 0.01268 0.20769 0.000001000.00000 60 D14 -0.01268 0.20769 0.000001000.00000 61 D15 -0.01665 0.21454 0.000001000.00000 62 D16 0.00000 0.21160 0.000001000.00000 63 D17 0.00397 0.21063 0.000001000.00000 64 D18 0.00000 0.21747 0.000001000.00000 65 D19 0.01665 0.21454 0.000001000.00000 66 D20 -0.05622 -0.09756 0.000001000.00000 67 D21 -0.05459 -0.09659 0.000001000.00000 68 D22 0.00398 -0.09032 0.000001000.00000 69 D23 0.00561 -0.08935 0.000001000.00000 70 D24 -0.16409 -0.08454 0.000001000.00000 71 D25 -0.16246 -0.08357 0.000001000.00000 72 D26 0.00398 -0.09032 0.000001000.00000 73 D27 -0.16409 -0.08454 0.000001000.00000 74 D28 0.00561 -0.08935 0.000001000.00000 75 D29 -0.16246 -0.08357 0.000001000.00000 76 D30 0.05622 -0.09756 0.000001000.00000 77 D31 0.05459 -0.09659 0.000001000.00000 78 D32 0.00000 0.20378 0.000001000.00000 79 D33 -0.00397 0.21063 0.000001000.00000 80 D34 0.01268 0.20769 0.000001000.00000 81 D35 -0.01268 0.20769 0.000001000.00000 82 D36 -0.01665 0.21454 0.000001000.00000 83 D37 0.00000 0.21160 0.000001000.00000 84 D38 0.00397 0.21063 0.000001000.00000 85 D39 0.00000 0.21747 0.000001000.00000 86 D40 0.01665 0.21454 0.000001000.00000 87 D41 -0.05622 -0.09756 0.000001000.00000 88 D42 -0.05459 -0.09659 0.000001000.00000 RFO step: Lambda0=5.750946670D-03 Lambda=-2.63680548D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00428607 RMS(Int)= 0.00002253 Iteration 2 RMS(Cart)= 0.00002717 RMS(Int)= 0.00001036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61430 -0.00018 0.00000 -0.00045 -0.00027 2.61403 R2 2.02964 0.00039 0.00000 0.00100 0.00100 2.03064 R3 2.02262 0.00321 0.00000 0.00912 0.00771 2.03033 R4 2.61430 -0.00018 0.00000 -0.00043 -0.00027 2.61403 R5 2.03601 -0.00103 0.00000 -0.00179 -0.00179 2.03422 R6 3.98928 0.00119 0.00000 0.00138 0.00119 3.99047 R7 2.02964 0.00039 0.00000 0.00100 0.00100 2.03064 R8 2.02262 0.00321 0.00000 0.00912 0.00771 2.03033 R9 2.61430 -0.00018 0.00000 -0.00045 -0.00027 2.61403 R10 2.02262 0.00321 0.00000 0.00912 0.00771 2.03033 R11 2.02964 0.00039 0.00000 0.00100 0.00100 2.03064 R12 2.61430 -0.00018 0.00000 -0.00043 -0.00027 2.61403 R13 2.03601 -0.00103 0.00000 -0.00179 -0.00179 2.03422 R14 2.02262 0.00321 0.00000 0.00912 0.00771 2.03033 R15 2.02964 0.00039 0.00000 0.00100 0.00100 2.03064 R16 3.98928 0.00119 0.00000 0.00138 0.00119 3.99047 A1 2.08375 0.00010 0.00000 0.00173 0.00176 2.08551 A2 2.07550 -0.00023 0.00000 -0.00252 -0.00170 2.07380 A3 1.99116 0.00042 0.00000 0.00603 0.00475 1.99591 A4 2.10878 0.00226 0.00000 0.00886 0.00833 2.11710 A5 2.05515 -0.00110 0.00000 -0.00263 -0.00235 2.05280 A6 2.05515 -0.00110 0.00000 -0.00259 -0.00235 2.05280 A7 1.81459 -0.00045 0.00000 -0.00291 -0.00291 1.81168 A8 2.08375 0.00010 0.00000 0.00165 0.00176 2.08551 A9 2.07550 -0.00023 0.00000 -0.00245 -0.00170 2.07380 A10 1.76359 0.00045 0.00000 -0.00044 -0.00026 1.76333 A11 1.61154 -0.00051 0.00000 -0.00630 -0.00585 1.60569 A12 1.99116 0.00042 0.00000 0.00602 0.00475 1.99591 A13 1.81459 -0.00045 0.00000 -0.00298 -0.00291 1.81168 A14 1.61154 -0.00051 0.00000 -0.00620 -0.00585 1.60569 A15 1.76359 0.00045 0.00000 -0.00052 -0.00026 1.76333 A16 2.07550 -0.00023 0.00000 -0.00252 -0.00170 2.07380 A17 2.08375 0.00010 0.00000 0.00173 0.00176 2.08551 A18 1.99116 0.00042 0.00000 0.00603 0.00475 1.99591 A19 2.10878 0.00226 0.00000 0.00886 0.00833 2.11710 A20 2.05515 -0.00110 0.00000 -0.00263 -0.00235 2.05280 A21 2.05515 -0.00110 0.00000 -0.00259 -0.00235 2.05280 A22 2.07550 -0.00023 0.00000 -0.00245 -0.00170 2.07380 A23 2.08375 0.00010 0.00000 0.00165 0.00176 2.08551 A24 1.99116 0.00042 0.00000 0.00602 0.00475 1.99591 A25 1.81459 -0.00045 0.00000 -0.00298 -0.00291 1.81168 A26 1.76359 0.00045 0.00000 -0.00052 -0.00026 1.76333 A27 1.61154 -0.00051 0.00000 -0.00620 -0.00585 1.60569 A28 1.81459 -0.00045 0.00000 -0.00291 -0.00291 1.81168 A29 1.61154 -0.00051 0.00000 -0.00630 -0.00585 1.60569 A30 1.76359 0.00045 0.00000 -0.00044 -0.00026 1.76333 D1 3.06360 -0.00006 0.00000 -0.00041 -0.00016 3.06344 D2 0.30740 0.00002 0.00000 -0.01025 -0.01019 0.29721 D3 -0.63989 0.00062 0.00000 0.01162 0.01070 -0.62919 D4 2.88709 0.00070 0.00000 0.00178 0.00068 2.88777 D5 -1.11734 0.00035 0.00000 -0.00069 -0.00135 -1.11869 D6 -3.06360 0.00006 0.00000 0.00110 0.00016 -3.06344 D7 0.63989 -0.00062 0.00000 -0.01088 -0.01070 0.62919 D8 1.63886 0.00026 0.00000 0.00915 0.00868 1.64753 D9 -0.30740 -0.00002 0.00000 0.01093 0.01019 -0.29721 D10 -2.88709 -0.00070 0.00000 -0.00105 -0.00068 -2.88777 D11 0.00000 0.00000 0.00000 -0.00083 0.00000 0.00000 D12 2.10463 -0.00049 0.00000 -0.00599 -0.00414 2.10049 D13 -2.16979 -0.00012 0.00000 -0.00132 -0.00066 -2.17045 D14 2.16979 0.00012 0.00000 -0.00038 0.00066 2.17045 D15 -2.00877 -0.00037 0.00000 -0.00554 -0.00348 -2.01225 D16 0.00000 0.00000 0.00000 -0.00087 0.00000 0.00000 D17 -2.10463 0.00049 0.00000 0.00427 0.00414 -2.10049 D18 0.00000 0.00000 0.00000 -0.00089 0.00000 0.00000 D19 2.00877 0.00037 0.00000 0.00378 0.00348 2.01225 D20 1.11734 -0.00035 0.00000 0.00149 0.00135 1.11869 D21 -1.63886 -0.00026 0.00000 -0.00836 -0.00868 -1.64753 D22 -0.63989 0.00062 0.00000 0.01162 0.01070 -0.62919 D23 2.88709 0.00070 0.00000 0.00178 0.00068 2.88777 D24 3.06360 -0.00006 0.00000 -0.00041 -0.00016 3.06344 D25 0.30740 0.00002 0.00000 -0.01025 -0.01019 0.29721 D26 0.63989 -0.00062 0.00000 -0.01088 -0.01070 0.62919 D27 -3.06360 0.00006 0.00000 0.00110 0.00016 -3.06344 D28 -2.88709 -0.00070 0.00000 -0.00105 -0.00068 -2.88777 D29 -0.30740 -0.00002 0.00000 0.01093 0.01019 -0.29721 D30 1.11734 -0.00035 0.00000 0.00149 0.00135 1.11869 D31 -1.63886 -0.00026 0.00000 -0.00836 -0.00868 -1.64753 D32 0.00000 0.00000 0.00000 -0.00083 0.00000 0.00000 D33 -2.10463 0.00049 0.00000 0.00427 0.00414 -2.10049 D34 2.16979 0.00012 0.00000 -0.00038 0.00066 2.17045 D35 -2.16979 -0.00012 0.00000 -0.00132 -0.00066 -2.17045 D36 2.00877 0.00037 0.00000 0.00378 0.00348 2.01225 D37 0.00000 0.00000 0.00000 -0.00087 0.00000 0.00000 D38 2.10463 -0.00049 0.00000 -0.00599 -0.00414 2.10049 D39 0.00000 0.00000 0.00000 -0.00089 0.00000 0.00000 D40 -2.00877 -0.00037 0.00000 -0.00554 -0.00348 -2.01225 D41 -1.11734 0.00035 0.00000 -0.00069 -0.00135 -1.11869 D42 1.63886 0.00026 0.00000 0.00915 0.00868 1.64753 Item Value Threshold Converged? Maximum Force 0.003214 0.000450 NO RMS Force 0.000902 0.000300 NO Maximum Displacement 0.012927 0.001800 NO RMS Displacement 0.003982 0.001200 NO Predicted change in Energy=-1.294435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086912 -0.592592 0.237724 2 6 0 0.098882 0.335040 1.246909 3 6 0 1.189422 0.265568 2.095068 4 6 0 0.908385 -1.554113 3.128950 5 6 0 -0.269990 -2.053366 2.603922 6 6 0 -0.367949 -2.412273 1.271606 7 1 0 -0.980451 -0.554424 -0.357947 8 1 0 -0.763674 0.881991 1.586932 9 1 0 -1.183133 -1.833959 3.130044 10 1 0 0.482895 -2.859756 0.791853 11 1 0 -1.316217 -2.728473 0.877275 12 1 0 0.773909 -0.975476 -0.278732 13 1 0 1.267781 0.957205 2.913720 14 1 0 2.133259 -0.061499 1.699418 15 1 0 1.842245 -1.945779 2.770003 16 1 0 0.932015 -1.216845 4.148942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383284 0.000000 3 C 2.411471 1.383284 0.000000 4 C 3.205358 2.786803 2.111666 0.000000 5 C 2.786803 2.771649 2.786803 1.383284 0.000000 6 C 2.111666 2.786803 3.205358 2.411471 1.383284 7 H 1.074566 2.128772 3.376094 4.089685 3.394738 8 H 2.110157 1.076463 2.110157 3.332897 3.145523 9 H 3.332897 3.145523 3.332897 2.110157 1.076463 10 H 2.402451 3.249810 3.459074 2.710676 2.121484 11 H 2.546017 3.394738 4.089685 3.376094 2.128772 12 H 1.074402 2.121484 2.710676 3.459074 3.249810 13 H 3.376094 2.128772 1.074566 2.546017 3.394738 14 H 2.710676 2.121484 1.074402 2.402451 3.249810 15 H 3.459074 3.249810 2.402451 1.074402 2.121484 16 H 4.089685 3.394738 2.546017 1.074566 2.128772 6 7 8 9 10 6 C 0.000000 7 H 2.546017 0.000000 8 H 3.332897 2.427515 0.000000 9 H 2.110157 3.720802 3.151749 0.000000 10 H 1.074402 2.962765 4.023276 3.048777 0.000000 11 H 1.074566 2.522896 3.720802 2.427515 1.805917 12 H 2.402451 1.805917 3.048777 4.023276 2.186630 13 H 4.089685 4.247748 2.427515 3.720802 4.437065 14 H 3.459074 3.764427 3.048777 4.023276 3.373072 15 H 2.710676 4.437065 4.023276 3.048777 2.568319 16 H 3.376094 4.940483 3.720802 2.427515 3.764427 11 12 13 14 15 11 H 0.000000 12 H 2.962765 0.000000 13 H 4.940483 3.764427 0.000000 14 H 4.437065 2.568319 1.805917 0.000000 15 H 3.764427 3.373072 2.962765 2.186630 0.000000 16 H 4.247748 4.437065 2.522896 2.962765 1.805917 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 1.205735 1.055833 0.178340 2 6 0 0.000000 1.385824 -0.413929 3 6 0 -1.205735 1.055833 0.178340 4 6 0 -1.205735 -1.055833 0.178340 5 6 0 0.000000 -1.385824 -0.413929 6 6 0 1.205735 -1.055833 0.178340 7 1 0 2.123874 1.261448 -0.340732 8 1 0 0.000000 1.575875 -1.473483 9 1 0 0.000000 -1.575875 -1.473483 10 1 0 1.284159 -1.093315 1.249220 11 1 0 2.123874 -1.261448 -0.340732 12 1 0 1.284159 1.093315 1.249220 13 1 0 -2.123874 1.261448 -0.340732 14 1 0 -1.284159 1.093315 1.249220 15 1 0 -1.284159 -1.093315 1.249220 16 1 0 -2.123874 -1.261448 -0.340732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5373012 3.8110329 2.4013555 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3687143128 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) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602640152 A.U. after 8 cycles Convg = 0.9586D-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 -0.000623586 0.002101658 -0.000891803 2 6 0.001492230 0.000366187 -0.001194626 3 6 -0.000338816 0.002293127 -0.000477401 4 6 -0.000915004 -0.001437632 0.001642291 5 6 0.001199691 -0.001527970 -0.000118430 6 6 -0.001199774 -0.001629101 0.001227889 7 1 0.000255556 0.000418328 0.000056492 8 1 -0.000125460 -0.000896579 0.000500466 9 1 0.000149854 0.000886052 -0.000512365 10 1 0.000344494 0.000487384 0.000108906 11 1 0.000157913 -0.000213900 0.000415703 12 1 0.000234692 -0.000223575 0.000512849 13 1 -0.000091267 0.000185137 -0.000448211 14 1 -0.000230707 -0.000536492 -0.000164408 15 1 -0.000120905 0.000174466 -0.000568351 16 1 -0.000188910 -0.000447091 -0.000089000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002293127 RMS 0.000848613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002151371 RMS 0.000424303 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 --- 0.00576 0.00812 0.01370 0.01937 0.02838 Eigenvalues --- 0.03945 0.04095 0.05261 0.05270 0.06168 Eigenvalues --- 0.06201 0.06406 0.06625 0.06673 0.06717 Eigenvalues --- 0.07850 0.07982 0.08204 0.08285 0.08652 Eigenvalues --- 0.09880 0.10326 0.14919 0.14946 0.16026 Eigenvalues --- 0.17437 0.19276 0.30339 0.34417 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34618 0.36227 0.38063 0.39043 0.40052 Eigenvalues --- 0.41628 0.490871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00298 0.00000 0.00000 -0.00298 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00298 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00298 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01055 0.00899 -0.00116 0.00000 A5 A6 A7 A8 A9 1 0.00438 -0.00438 -0.00852 0.01055 -0.00899 A10 A11 A12 A13 A14 1 -0.00976 0.01308 0.00116 0.00852 -0.01308 A15 A16 A17 A18 A19 1 0.00976 0.00899 -0.01055 -0.00116 0.00000 A20 A21 A22 A23 A24 1 0.00438 -0.00438 -0.00899 0.01055 0.00116 A25 A26 A27 A28 A29 1 0.00852 0.00976 -0.01308 -0.00852 0.01308 A30 D1 D2 D3 D4 1 -0.00976 -0.08468 -0.08378 -0.09038 -0.08948 D5 D6 D7 D8 D9 1 -0.09773 -0.08468 -0.09038 -0.09683 -0.08378 D10 D11 D12 D13 D14 1 -0.08948 0.20352 0.21050 0.20755 0.20754 D15 D16 D17 D18 D19 1 0.21453 0.21157 0.21050 0.21748 0.21453 D20 D21 D22 D23 D24 1 -0.09773 -0.09683 -0.09038 -0.08948 -0.08468 D25 D26 D27 D28 D29 1 -0.08378 -0.09038 -0.08468 -0.08948 -0.08378 D30 D31 D32 D33 D34 1 -0.09773 -0.09683 0.20352 0.21050 0.20754 D35 D36 D37 D38 D39 1 0.20755 0.21453 0.21157 0.21050 0.21748 D40 D41 D42 1 0.21453 -0.09773 -0.09683 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05206 0.00298 0.00000 0.00576 2 R2 0.00454 0.00000 0.00068 0.00812 3 R3 0.00340 0.00000 0.00000 0.01370 4 R4 -0.05206 -0.00298 0.00000 0.01937 5 R5 0.00000 0.00000 0.00070 0.02838 6 R6 0.58419 0.00000 0.00000 0.03945 7 R7 -0.00454 0.00000 0.00000 0.04095 8 R8 -0.00340 0.00000 0.00000 0.05261 9 R9 -0.05206 0.00298 0.00000 0.05270 10 R10 -0.00340 0.00000 0.00002 0.06168 11 R11 -0.00454 0.00000 0.00000 0.06201 12 R12 0.05206 -0.00298 0.00000 0.06406 13 R13 0.00000 0.00000 0.00000 0.06625 14 R14 0.00340 0.00000 0.00064 0.06673 15 R15 0.00454 0.00000 0.00000 0.06717 16 R16 -0.58419 0.00000 0.00000 0.07850 17 A1 -0.04514 -0.01055 -0.00004 0.07982 18 A2 -0.01561 0.00899 0.00000 0.08204 19 A3 -0.02124 -0.00116 0.00000 0.08285 20 A4 0.00000 0.00000 0.00000 0.08652 21 A5 -0.00764 0.00438 0.00000 0.09880 22 A6 0.00764 -0.00438 0.00042 0.10326 23 A7 -0.11017 -0.00852 0.00000 0.14919 24 A8 0.04514 0.01055 0.00000 0.14946 25 A9 0.01561 -0.00899 0.00000 0.16026 26 A10 -0.04231 -0.00976 -0.00136 0.17437 27 A11 0.00094 0.01308 0.00000 0.19276 28 A12 0.02124 0.00116 0.00155 0.30339 29 A13 -0.11017 0.00852 -0.00042 0.34417 30 A14 0.00094 -0.01308 0.00000 0.34444 31 A15 -0.04231 0.00976 0.00000 0.34444 32 A16 0.01561 0.00899 0.00000 0.34444 33 A17 0.04514 -0.01055 0.00000 0.34451 34 A18 0.02124 -0.00116 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00764 0.00438 0.00000 0.34618 37 A21 -0.00764 -0.00438 -0.00008 0.36227 38 A22 -0.01561 -0.00899 0.00000 0.38063 39 A23 -0.04514 0.01055 -0.00073 0.39043 40 A24 -0.02124 0.00116 0.00000 0.40052 41 A25 0.11017 0.00852 0.00000 0.41628 42 A26 0.04231 0.00976 -0.00306 0.49087 43 A27 -0.00094 -0.01308 0.000001000.00000 44 A28 0.11017 -0.00852 0.000001000.00000 45 A29 -0.00094 0.01308 0.000001000.00000 46 A30 0.04231 -0.00976 0.000001000.00000 47 D1 0.16413 -0.08468 0.000001000.00000 48 D2 0.16255 -0.08378 0.000001000.00000 49 D3 -0.00415 -0.09038 0.000001000.00000 50 D4 -0.00572 -0.08948 0.000001000.00000 51 D5 0.05573 -0.09773 0.000001000.00000 52 D6 0.16413 -0.08468 0.000001000.00000 53 D7 -0.00415 -0.09038 0.000001000.00000 54 D8 0.05415 -0.09683 0.000001000.00000 55 D9 0.16255 -0.08378 0.000001000.00000 56 D10 -0.00572 -0.08948 0.000001000.00000 57 D11 0.00000 0.20352 0.000001000.00000 58 D12 -0.00369 0.21050 0.000001000.00000 59 D13 0.01281 0.20755 0.000001000.00000 60 D14 -0.01281 0.20754 0.000001000.00000 61 D15 -0.01650 0.21453 0.000001000.00000 62 D16 0.00000 0.21157 0.000001000.00000 63 D17 0.00369 0.21050 0.000001000.00000 64 D18 0.00000 0.21748 0.000001000.00000 65 D19 0.01650 0.21453 0.000001000.00000 66 D20 -0.05573 -0.09773 0.000001000.00000 67 D21 -0.05415 -0.09683 0.000001000.00000 68 D22 0.00415 -0.09038 0.000001000.00000 69 D23 0.00572 -0.08948 0.000001000.00000 70 D24 -0.16413 -0.08468 0.000001000.00000 71 D25 -0.16255 -0.08378 0.000001000.00000 72 D26 0.00415 -0.09038 0.000001000.00000 73 D27 -0.16413 -0.08468 0.000001000.00000 74 D28 0.00572 -0.08948 0.000001000.00000 75 D29 -0.16255 -0.08378 0.000001000.00000 76 D30 0.05573 -0.09773 0.000001000.00000 77 D31 0.05415 -0.09683 0.000001000.00000 78 D32 0.00000 0.20352 0.000001000.00000 79 D33 -0.00369 0.21050 0.000001000.00000 80 D34 0.01281 0.20754 0.000001000.00000 81 D35 -0.01281 0.20755 0.000001000.00000 82 D36 -0.01650 0.21453 0.000001000.00000 83 D37 0.00000 0.21157 0.000001000.00000 84 D38 0.00369 0.21050 0.000001000.00000 85 D39 0.00000 0.21748 0.000001000.00000 86 D40 0.01650 0.21453 0.000001000.00000 87 D41 -0.05573 -0.09773 0.000001000.00000 88 D42 -0.05415 -0.09683 0.000001000.00000 RFO step: Lambda0=5.763675944D-03 Lambda=-1.20589232D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01805210 RMS(Int)= 0.00016151 Iteration 2 RMS(Cart)= 0.00018557 RMS(Int)= 0.00004300 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61403 -0.00077 0.00000 -0.00351 0.00210 2.61613 R2 2.03064 -0.00023 0.00000 -0.00156 -0.00156 2.02908 R3 2.03033 0.00002 0.00000 -0.00070 -0.04512 1.98520 R4 2.61403 -0.00077 0.00000 -0.00274 0.00210 2.61613 R5 2.03422 -0.00020 0.00000 0.00170 0.00158 2.03581 R6 3.99047 0.00215 0.00000 0.03303 0.02659 4.01706 R7 2.03064 -0.00023 0.00000 -0.00156 -0.00156 2.02908 R8 2.03033 0.00002 0.00000 -0.00070 -0.04512 1.98520 R9 2.61403 -0.00077 0.00000 -0.00351 0.00210 2.61613 R10 2.03033 0.00002 0.00000 -0.00070 -0.04512 1.98520 R11 2.03064 -0.00023 0.00000 -0.00156 -0.00156 2.02908 R12 2.61403 -0.00077 0.00000 -0.00274 0.00210 2.61613 R13 2.03422 -0.00020 0.00000 0.00170 0.00158 2.03581 R14 2.03033 0.00002 0.00000 -0.00070 -0.04512 1.98520 R15 2.03064 -0.00023 0.00000 -0.00156 -0.00156 2.02908 R16 3.99047 0.00215 0.00000 0.03303 0.02659 4.01706 A1 2.08551 -0.00011 0.00000 0.00260 0.00379 2.08930 A2 2.07380 -0.00013 0.00000 -0.00231 0.02472 2.09852 A3 1.99591 0.00021 0.00000 0.00808 -0.03242 1.96350 A4 2.11710 0.00045 0.00000 -0.00052 -0.01738 2.09973 A5 2.05280 -0.00027 0.00000 0.00336 0.01280 2.06560 A6 2.05280 -0.00027 0.00000 0.00449 0.01280 2.06560 A7 1.81168 0.00002 0.00000 -0.00268 -0.00302 1.80865 A8 2.08551 -0.00011 0.00000 -0.00011 0.00379 2.08930 A9 2.07380 -0.00013 0.00000 0.00000 0.02472 2.09852 A10 1.76333 0.00032 0.00000 -0.00227 0.00343 1.76676 A11 1.60569 -0.00029 0.00000 -0.00935 0.00575 1.61144 A12 1.99591 0.00021 0.00000 0.00778 -0.03242 1.96350 A13 1.81168 0.00002 0.00000 -0.00487 -0.00302 1.80865 A14 1.60569 -0.00029 0.00000 -0.00598 0.00575 1.61144 A15 1.76333 0.00032 0.00000 -0.00478 0.00343 1.76676 A16 2.07380 -0.00013 0.00000 -0.00231 0.02472 2.09852 A17 2.08551 -0.00011 0.00000 0.00260 0.00379 2.08930 A18 1.99591 0.00021 0.00000 0.00808 -0.03242 1.96350 A19 2.11710 0.00045 0.00000 -0.00052 -0.01738 2.09973 A20 2.05280 -0.00027 0.00000 0.00336 0.01280 2.06560 A21 2.05280 -0.00027 0.00000 0.00449 0.01280 2.06560 A22 2.07380 -0.00013 0.00000 0.00000 0.02472 2.09852 A23 2.08551 -0.00011 0.00000 -0.00011 0.00379 2.08930 A24 1.99591 0.00021 0.00000 0.00778 -0.03242 1.96350 A25 1.81168 0.00002 0.00000 -0.00487 -0.00302 1.80865 A26 1.76333 0.00032 0.00000 -0.00478 0.00343 1.76676 A27 1.60569 -0.00029 0.00000 -0.00598 0.00575 1.61144 A28 1.81168 0.00002 0.00000 -0.00268 -0.00302 1.80865 A29 1.60569 -0.00029 0.00000 -0.00935 0.00575 1.61144 A30 1.76333 0.00032 0.00000 -0.00227 0.00343 1.76676 D1 3.06344 0.00007 0.00000 0.01265 0.01986 3.08330 D2 0.29721 0.00042 0.00000 -0.01015 -0.00837 0.28884 D3 -0.62919 0.00007 0.00000 0.03166 0.00210 -0.62709 D4 2.88777 0.00042 0.00000 0.00886 -0.02614 2.86163 D5 -1.11869 0.00030 0.00000 0.00437 -0.01587 -1.13457 D6 -3.06344 -0.00007 0.00000 0.00914 -0.01986 -3.08330 D7 0.62919 -0.00007 0.00000 -0.00840 -0.00210 0.62709 D8 1.64753 -0.00005 0.00000 0.02694 0.01236 1.65990 D9 -0.29721 -0.00042 0.00000 0.03171 0.00837 -0.28884 D10 -2.88777 -0.00042 0.00000 0.01417 0.02614 -2.86163 D11 0.00000 0.00000 0.00000 -0.02619 0.00000 0.00000 D12 2.10049 -0.00022 0.00000 -0.03133 0.02708 2.12757 D13 -2.17045 -0.00003 0.00000 -0.02504 -0.00444 -2.17489 D14 2.17045 0.00003 0.00000 -0.02837 0.00444 2.17489 D15 -2.01225 -0.00019 0.00000 -0.03351 0.03152 -1.98073 D16 0.00000 0.00000 0.00000 -0.02722 0.00000 0.00000 D17 -2.10049 0.00022 0.00000 -0.02284 -0.02708 -2.12757 D18 0.00000 0.00000 0.00000 -0.02798 0.00000 0.00000 D19 2.01225 0.00019 0.00000 -0.02169 -0.03152 1.98073 D20 1.11869 -0.00030 0.00000 0.02078 0.01587 1.13457 D21 -1.64753 0.00005 0.00000 -0.00202 -0.01236 -1.65990 D22 -0.62919 0.00007 0.00000 0.03166 0.00210 -0.62709 D23 2.88777 0.00042 0.00000 0.00886 -0.02614 2.86163 D24 3.06344 0.00007 0.00000 0.01265 0.01986 3.08330 D25 0.29721 0.00042 0.00000 -0.01015 -0.00837 0.28884 D26 0.62919 -0.00007 0.00000 -0.00840 -0.00210 0.62709 D27 -3.06344 -0.00007 0.00000 0.00914 -0.01986 -3.08330 D28 -2.88777 -0.00042 0.00000 0.01417 0.02614 -2.86163 D29 -0.29721 -0.00042 0.00000 0.03171 0.00837 -0.28884 D30 1.11869 -0.00030 0.00000 0.02078 0.01587 1.13457 D31 -1.64753 0.00005 0.00000 -0.00202 -0.01236 -1.65990 D32 0.00000 0.00000 0.00000 -0.02619 0.00000 0.00000 D33 -2.10049 0.00022 0.00000 -0.02284 -0.02708 -2.12757 D34 2.17045 0.00003 0.00000 -0.02837 0.00444 2.17489 D35 -2.17045 -0.00003 0.00000 -0.02504 -0.00444 -2.17489 D36 2.01225 0.00019 0.00000 -0.02169 -0.03152 1.98073 D37 0.00000 0.00000 0.00000 -0.02722 0.00000 0.00000 D38 2.10049 -0.00022 0.00000 -0.03133 0.02708 2.12757 D39 0.00000 0.00000 0.00000 -0.02798 0.00000 0.00000 D40 -2.01225 -0.00019 0.00000 -0.03351 0.03152 -1.98073 D41 -1.11869 0.00030 0.00000 0.00437 -0.01587 -1.13457 D42 1.64753 -0.00005 0.00000 0.02694 0.01236 1.65990 Item Value Threshold Converged? Maximum Force 0.002151 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.048286 0.001800 NO RMS Displacement 0.016371 0.001200 NO Predicted change in Energy= 2.439981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072981 -0.589233 0.233054 2 6 0 0.097421 0.338643 1.246249 3 6 0 1.198090 0.265388 2.082740 4 6 0 0.915181 -1.566417 3.123510 5 6 0 -0.272312 -2.055336 2.606428 6 6 0 -0.355890 -2.421038 1.273824 7 1 0 -0.956799 -0.556038 -0.375784 8 1 0 -0.762252 0.895813 1.579569 9 1 0 -1.185892 -1.847203 3.138059 10 1 0 0.465256 -2.869047 0.795695 11 1 0 -1.295357 -2.748166 0.869710 12 1 0 0.759526 -0.963681 -0.286871 13 1 0 1.293333 0.956868 2.898647 14 1 0 2.129126 -0.042812 1.706196 15 1 0 1.834856 -1.948178 2.788761 16 1 0 0.954774 -1.235261 4.144141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384397 0.000000 3 C 2.401528 1.384397 0.000000 4 C 3.207193 2.796801 2.125735 0.000000 5 C 2.796801 2.778115 2.796801 1.384397 0.000000 6 C 2.125735 2.796801 3.207193 2.401528 1.384397 7 H 1.073741 2.131390 3.370849 4.095147 3.407346 8 H 2.119802 1.077302 2.119802 3.355609 3.162872 9 H 3.355609 3.162872 3.355609 2.119802 1.077302 10 H 2.409110 3.259996 3.466730 2.705181 2.117755 11 H 2.561352 3.407346 4.095147 3.370849 2.131390 12 H 1.050524 2.117755 2.705181 3.466730 3.259996 13 H 3.370849 2.131390 1.073741 2.561352 3.407346 14 H 2.705181 2.117755 1.050524 2.409110 3.259996 15 H 3.466730 3.259996 2.409110 1.050524 2.117755 16 H 4.095147 3.407346 2.561352 1.073741 2.131390 6 7 8 9 10 6 C 0.000000 7 H 2.561352 0.000000 8 H 3.355609 2.443179 0.000000 9 H 2.119802 3.750558 3.183159 0.000000 10 H 1.050524 2.957129 4.036757 3.042552 0.000000 11 H 1.073741 2.543876 3.750558 2.443179 1.766309 12 H 2.409110 1.766309 3.042552 4.036757 2.211100 13 H 4.095147 4.251337 2.443179 3.750558 4.443618 14 H 3.466730 3.757789 3.042552 4.036757 3.403686 15 H 2.705181 4.443618 4.036757 3.042552 2.587686 16 H 3.370849 4.954308 3.750558 2.443179 3.757789 11 12 13 14 15 11 H 0.000000 12 H 2.957129 0.000000 13 H 4.954308 3.757789 0.000000 14 H 4.443618 2.587686 1.766309 0.000000 15 H 3.757789 3.403686 2.957129 2.211100 0.000000 16 H 4.251337 4.443618 2.543876 2.957129 1.766309 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 1.200764 1.062868 0.183600 2 6 0 0.000000 1.389058 -0.423294 3 6 0 -1.200764 1.062868 0.183600 4 6 0 -1.200764 -1.062868 0.183600 5 6 0 0.000000 -1.389058 -0.423294 6 6 0 1.200764 -1.062868 0.183600 7 1 0 2.125669 1.271938 -0.320146 8 1 0 0.000000 1.591579 -1.481389 9 1 0 0.000000 -1.591579 -1.481389 10 1 0 1.293843 -1.105550 1.229122 11 1 0 2.125669 -1.271938 -0.320146 12 1 0 1.293843 1.105550 1.229122 13 1 0 -2.125669 1.271938 -0.320146 14 1 0 -1.293843 1.105550 1.229122 15 1 0 -1.293843 -1.105550 1.229122 16 1 0 -2.125669 -1.271938 -0.320146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5524903 3.7735330 2.3922193 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2949124984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.600062754 A.U. after 9 cycles Convg = 0.6541D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019280086 0.008297152 0.005624202 2 6 0.007268901 -0.001850311 -0.004140150 3 6 -0.016189124 0.010375400 0.010122223 4 6 -0.016676307 0.007220946 0.011914479 5 6 0.006896262 -0.004263104 -0.002769282 6 6 -0.019767268 0.005142697 0.007416457 7 1 -0.002560096 0.001093007 0.001493316 8 1 0.000742855 -0.002506187 0.000647472 9 1 0.001375764 0.001591831 -0.001680884 10 1 0.018247102 -0.005176897 -0.006325459 11 1 -0.002525500 0.001317017 0.001366041 12 1 0.017963794 -0.007011280 -0.005283224 13 1 -0.002755014 0.000961952 0.001209669 14 1 0.014847913 -0.009106284 -0.009817509 15 1 0.015131221 -0.007271901 -0.010859744 16 1 -0.002720417 0.001185962 0.001082394 ------------------------------------------------------------------- Cartesian Forces: Max 0.019767268 RMS 0.008766746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019349603 RMS 0.004386969 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 --- 0.00575 0.00616 0.01374 0.01509 0.01918 Eigenvalues --- 0.03929 0.04111 0.05205 0.05230 0.05843 Eigenvalues --- 0.06148 0.06152 0.06393 0.06586 0.06712 Eigenvalues --- 0.07804 0.07816 0.08205 0.08281 0.08626 Eigenvalues --- 0.09889 0.10324 0.15021 0.15039 0.15989 Eigenvalues --- 0.17345 0.19090 0.29929 0.34444 0.34444 Eigenvalues --- 0.34444 0.34450 0.34451 0.34451 0.34451 Eigenvalues --- 0.34618 0.38058 0.38795 0.39018 0.39967 Eigenvalues --- 0.41627 0.484991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00305 0.00000 0.00000 -0.00305 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00305 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00305 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01049 0.00884 -0.00113 0.00000 A5 A6 A7 A8 A9 1 0.00414 -0.00414 -0.00864 0.01049 -0.00884 A10 A11 A12 A13 A14 1 -0.00977 0.01326 0.00113 0.00864 -0.01326 A15 A16 A17 A18 A19 1 0.00977 0.00884 -0.01049 -0.00113 0.00000 A20 A21 A22 A23 A24 1 0.00414 -0.00414 -0.00884 0.01049 0.00113 A25 A26 A27 A28 A29 1 0.00864 0.00977 -0.01326 -0.00864 0.01326 A30 D1 D2 D3 D4 1 -0.00977 -0.08430 -0.08349 -0.09019 -0.08938 D5 D6 D7 D8 D9 1 -0.09754 -0.08430 -0.09019 -0.09673 -0.08349 D10 D11 D12 D13 D14 1 -0.08938 0.20383 0.21068 0.20769 0.20769 D15 D16 D17 D18 D19 1 0.21455 0.21155 0.21068 0.21754 0.21455 D20 D21 D22 D23 D24 1 -0.09754 -0.09674 -0.09019 -0.08938 -0.08430 D25 D26 D27 D28 D29 1 -0.08349 -0.09019 -0.08430 -0.08938 -0.08349 D30 D31 D32 D33 D34 1 -0.09754 -0.09674 0.20383 0.21068 0.20769 D35 D36 D37 D38 D39 1 0.20769 0.21455 0.21155 0.21068 0.21754 D40 D41 D42 1 0.21455 -0.09754 -0.09673 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05228 0.00305 0.00000 0.00575 2 R2 0.00454 0.00000 -0.00044 0.00616 3 R3 0.00340 0.00000 0.00000 0.01374 4 R4 -0.05228 -0.00305 0.00156 0.01509 5 R5 0.00000 0.00000 0.00000 0.01918 6 R6 0.58325 0.00000 0.00000 0.03929 7 R7 -0.00454 0.00000 0.00000 0.04111 8 R8 -0.00340 0.00000 0.00000 0.05205 9 R9 -0.05228 0.00305 0.00000 0.05230 10 R10 -0.00340 0.00000 -0.00725 0.05843 11 R11 -0.00454 0.00000 0.00000 0.06148 12 R12 0.05228 -0.00305 -0.00133 0.06152 13 R13 0.00000 0.00000 0.00000 0.06393 14 R14 0.00340 0.00000 0.00000 0.06586 15 R15 0.00454 0.00000 0.00000 0.06712 16 R16 -0.58325 0.00000 0.00000 0.07804 17 A1 -0.04525 -0.01049 0.00163 0.07816 18 A2 -0.01629 0.00884 0.00000 0.08205 19 A3 -0.02093 -0.00113 0.00000 0.08281 20 A4 0.00000 0.00000 0.00000 0.08626 21 A5 -0.00807 0.00414 0.00000 0.09889 22 A6 0.00807 -0.00414 -0.00057 0.10324 23 A7 -0.10986 -0.00864 0.00000 0.15021 24 A8 0.04525 0.01049 0.00000 0.15039 25 A9 0.01629 -0.00884 0.00000 0.15989 26 A10 -0.04122 -0.00977 0.00132 0.17345 27 A11 0.00224 0.01326 0.00000 0.19090 28 A12 0.02093 0.00113 0.00687 0.29929 29 A13 -0.10986 0.00864 0.00000 0.34444 30 A14 0.00224 -0.01326 0.00000 0.34444 31 A15 -0.04122 0.00977 0.00000 0.34444 32 A16 0.01629 0.00884 -0.00535 0.34450 33 A17 0.04525 -0.01049 0.00000 0.34451 34 A18 0.02093 -0.00113 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00807 0.00414 0.00000 0.34618 37 A21 -0.00807 -0.00414 0.00000 0.38058 38 A22 -0.01629 -0.00884 0.00150 0.38795 39 A23 -0.04525 0.01049 0.03939 0.39018 40 A24 -0.02093 0.00113 0.00000 0.39967 41 A25 0.10986 0.00864 0.00000 0.41627 42 A26 0.04122 0.00977 -0.00154 0.48499 43 A27 -0.00224 -0.01326 0.000001000.00000 44 A28 0.10986 -0.00864 0.000001000.00000 45 A29 -0.00224 0.01326 0.000001000.00000 46 A30 0.04122 -0.00977 0.000001000.00000 47 D1 0.16463 -0.08430 0.000001000.00000 48 D2 0.16306 -0.08349 0.000001000.00000 49 D3 -0.00466 -0.09019 0.000001000.00000 50 D4 -0.00624 -0.08938 0.000001000.00000 51 D5 0.05713 -0.09754 0.000001000.00000 52 D6 0.16463 -0.08430 0.000001000.00000 53 D7 -0.00466 -0.09019 0.000001000.00000 54 D8 0.05556 -0.09673 0.000001000.00000 55 D9 0.16306 -0.08349 0.000001000.00000 56 D10 -0.00624 -0.08938 0.000001000.00000 57 D11 0.00000 0.20383 0.000001000.00000 58 D12 -0.00407 0.21068 0.000001000.00000 59 D13 0.01258 0.20769 0.000001000.00000 60 D14 -0.01258 0.20769 0.000001000.00000 61 D15 -0.01665 0.21455 0.000001000.00000 62 D16 0.00000 0.21155 0.000001000.00000 63 D17 0.00407 0.21068 0.000001000.00000 64 D18 0.00000 0.21754 0.000001000.00000 65 D19 0.01665 0.21455 0.000001000.00000 66 D20 -0.05713 -0.09754 0.000001000.00000 67 D21 -0.05556 -0.09674 0.000001000.00000 68 D22 0.00466 -0.09019 0.000001000.00000 69 D23 0.00624 -0.08938 0.000001000.00000 70 D24 -0.16463 -0.08430 0.000001000.00000 71 D25 -0.16306 -0.08349 0.000001000.00000 72 D26 0.00466 -0.09019 0.000001000.00000 73 D27 -0.16463 -0.08430 0.000001000.00000 74 D28 0.00624 -0.08938 0.000001000.00000 75 D29 -0.16306 -0.08349 0.000001000.00000 76 D30 0.05713 -0.09754 0.000001000.00000 77 D31 0.05556 -0.09674 0.000001000.00000 78 D32 0.00000 0.20383 0.000001000.00000 79 D33 -0.00407 0.21068 0.000001000.00000 80 D34 0.01258 0.20769 0.000001000.00000 81 D35 -0.01258 0.20769 0.000001000.00000 82 D36 -0.01665 0.21455 0.000001000.00000 83 D37 0.00000 0.21155 0.000001000.00000 84 D38 0.00407 0.21068 0.000001000.00000 85 D39 0.00000 0.21754 0.000001000.00000 86 D40 0.01665 0.21455 0.000001000.00000 87 D41 -0.05713 -0.09754 0.000001000.00000 88 D42 -0.05556 -0.09673 0.000001000.00000 RFO step: Lambda0=5.751872961D-03 Lambda=-5.20657986D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01907596 RMS(Int)= 0.00042570 Iteration 2 RMS(Cart)= 0.00042790 RMS(Int)= 0.00005418 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00005417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61613 -0.00243 0.00000 -0.00456 -0.00879 2.60734 R2 2.02908 0.00129 0.00000 0.00030 0.00030 2.02937 R3 1.98520 0.01935 0.00000 0.04468 0.07802 2.06322 R4 2.61613 -0.00243 0.00000 -0.00514 -0.00879 2.60734 R5 2.03581 -0.00169 0.00000 -0.00019 -0.00025 2.03555 R6 4.01706 0.00015 0.00000 0.00274 0.00709 4.02415 R7 2.02908 0.00129 0.00000 0.00030 0.00030 2.02937 R8 1.98520 0.01935 0.00000 0.04468 0.07802 2.06322 R9 2.61613 -0.00243 0.00000 -0.00456 -0.00879 2.60734 R10 1.98520 0.01935 0.00000 0.04468 0.07802 2.06322 R11 2.02908 0.00129 0.00000 0.00030 0.00030 2.02937 R12 2.61613 -0.00243 0.00000 -0.00514 -0.00879 2.60734 R13 2.03581 -0.00169 0.00000 -0.00019 -0.00025 2.03555 R14 1.98520 0.01935 0.00000 0.04468 0.07802 2.06322 R15 2.02908 0.00129 0.00000 0.00030 0.00030 2.02937 R16 4.01706 0.00015 0.00000 0.00274 0.00709 4.02415 A1 2.08930 -0.00028 0.00000 -0.00299 -0.00387 2.08543 A2 2.09852 -0.00168 0.00000 -0.02357 -0.04336 2.05516 A3 1.96350 0.00245 0.00000 0.03713 0.06628 2.02978 A4 2.09973 0.00402 0.00000 0.01539 0.02774 2.12747 A5 2.06560 -0.00212 0.00000 -0.00890 -0.01592 2.04968 A6 2.06560 -0.00212 0.00000 -0.00969 -0.01592 2.04968 A7 1.80865 -0.00036 0.00000 -0.00202 -0.00178 1.80687 A8 2.08930 -0.00028 0.00000 -0.00100 -0.00387 2.08543 A9 2.09852 -0.00168 0.00000 -0.02525 -0.04336 2.05516 A10 1.76676 0.00056 0.00000 -0.00737 -0.01168 1.75508 A11 1.61144 -0.00099 0.00000 -0.01000 -0.02103 1.59041 A12 1.96350 0.00245 0.00000 0.03735 0.06628 2.02978 A13 1.80865 -0.00036 0.00000 -0.00037 -0.00178 1.80687 A14 1.61144 -0.00099 0.00000 -0.01253 -0.02103 1.59041 A15 1.76676 0.00056 0.00000 -0.00551 -0.01168 1.75508 A16 2.09852 -0.00168 0.00000 -0.02357 -0.04336 2.05516 A17 2.08930 -0.00028 0.00000 -0.00299 -0.00387 2.08543 A18 1.96350 0.00245 0.00000 0.03713 0.06628 2.02978 A19 2.09973 0.00402 0.00000 0.01539 0.02774 2.12747 A20 2.06560 -0.00212 0.00000 -0.00890 -0.01592 2.04968 A21 2.06560 -0.00212 0.00000 -0.00969 -0.01592 2.04968 A22 2.09852 -0.00168 0.00000 -0.02525 -0.04336 2.05516 A23 2.08930 -0.00028 0.00000 -0.00100 -0.00387 2.08543 A24 1.96350 0.00245 0.00000 0.03735 0.06628 2.02978 A25 1.80865 -0.00036 0.00000 -0.00037 -0.00178 1.80687 A26 1.76676 0.00056 0.00000 -0.00551 -0.01168 1.75508 A27 1.61144 -0.00099 0.00000 -0.01253 -0.02103 1.59041 A28 1.80865 -0.00036 0.00000 -0.00202 -0.00178 1.80687 A29 1.61144 -0.00099 0.00000 -0.01000 -0.02103 1.59041 A30 1.76676 0.00056 0.00000 -0.00737 -0.01168 1.75508 D1 3.08330 -0.00113 0.00000 -0.02378 -0.02930 3.05401 D2 0.28884 0.00005 0.00000 -0.01151 -0.01285 0.27599 D3 -0.62709 0.00059 0.00000 0.00873 0.02928 -0.59780 D4 2.86163 0.00178 0.00000 0.02100 0.04574 2.90737 D5 -1.13457 0.00144 0.00000 -0.00341 0.01164 -1.12292 D6 -3.08330 0.00113 0.00000 0.00773 0.02930 -3.05401 D7 0.62709 -0.00059 0.00000 -0.02590 -0.02928 0.59780 D8 1.65990 0.00025 0.00000 -0.01552 -0.00481 1.65509 D9 -0.28884 -0.00005 0.00000 -0.00439 0.01285 -0.27599 D10 -2.86163 -0.00178 0.00000 -0.03802 -0.04574 -2.90737 D11 0.00000 0.00000 0.00000 0.01940 0.00000 0.00000 D12 2.12757 -0.00214 0.00000 -0.00927 -0.05184 2.07572 D13 -2.17489 0.00022 0.00000 0.02524 0.00993 -2.16496 D14 2.17489 -0.00022 0.00000 0.01429 -0.00993 2.16496 D15 -1.98073 -0.00236 0.00000 -0.01438 -0.06178 -2.04250 D16 0.00000 0.00000 0.00000 0.02013 0.00000 0.00000 D17 -2.12757 0.00214 0.00000 0.04937 0.05184 -2.07572 D18 0.00000 0.00000 0.00000 0.02070 0.00000 0.00000 D19 1.98073 0.00236 0.00000 0.05522 0.06178 2.04250 D20 1.13457 -0.00144 0.00000 -0.01516 -0.01164 1.12292 D21 -1.65990 -0.00025 0.00000 -0.00289 0.00481 -1.65509 D22 -0.62709 0.00059 0.00000 0.00873 0.02928 -0.59780 D23 2.86163 0.00178 0.00000 0.02100 0.04574 2.90737 D24 3.08330 -0.00113 0.00000 -0.02378 -0.02930 3.05401 D25 0.28884 0.00005 0.00000 -0.01151 -0.01285 0.27599 D26 0.62709 -0.00059 0.00000 -0.02590 -0.02928 0.59780 D27 -3.08330 0.00113 0.00000 0.00773 0.02930 -3.05401 D28 -2.86163 -0.00178 0.00000 -0.03802 -0.04574 -2.90737 D29 -0.28884 -0.00005 0.00000 -0.00439 0.01285 -0.27599 D30 1.13457 -0.00144 0.00000 -0.01516 -0.01164 1.12292 D31 -1.65990 -0.00025 0.00000 -0.00289 0.00481 -1.65509 D32 0.00000 0.00000 0.00000 0.01940 0.00000 0.00000 D33 -2.12757 0.00214 0.00000 0.04937 0.05184 -2.07572 D34 2.17489 -0.00022 0.00000 0.01429 -0.00993 2.16496 D35 -2.17489 0.00022 0.00000 0.02524 0.00993 -2.16496 D36 1.98073 0.00236 0.00000 0.05522 0.06178 2.04250 D37 0.00000 0.00000 0.00000 0.02013 0.00000 0.00000 D38 2.12757 -0.00214 0.00000 -0.00927 -0.05184 2.07572 D39 0.00000 0.00000 0.00000 0.02070 0.00000 0.00000 D40 -1.98073 -0.00236 0.00000 -0.01438 -0.06178 -2.04250 D41 -1.13457 0.00144 0.00000 -0.00341 0.01164 -1.12292 D42 1.65990 0.00025 0.00000 -0.01552 -0.00481 1.65509 Item Value Threshold Converged? Maximum Force 0.019350 0.000450 NO RMS Force 0.004387 0.000300 NO Maximum Displacement 0.086396 0.001800 NO RMS Displacement 0.026087 0.001200 NO Predicted change in Energy=-1.387949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087816 -0.584249 0.233964 2 6 0 0.101485 0.335412 1.244949 3 6 0 1.188947 0.274200 2.091932 4 6 0 0.905539 -1.560837 3.134539 5 6 0 -0.267820 -2.055797 2.603554 6 6 0 -0.371224 -2.419286 1.276571 7 1 0 -0.987837 -0.549149 -0.350832 8 1 0 -0.760446 0.886041 1.582843 9 1 0 -1.181481 -1.840114 3.131752 10 1 0 0.509444 -2.852115 0.797893 11 1 0 -1.323624 -2.723334 0.884467 12 1 0 0.798552 -0.980176 -0.265681 13 1 0 1.256746 0.960026 2.915524 14 1 0 2.135225 -0.081446 1.679469 15 1 0 1.846117 -1.953386 2.743043 16 1 0 0.920958 -1.214160 4.150823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379746 0.000000 3 C 2.412281 1.379746 0.000000 4 C 3.217734 2.795141 2.129486 0.000000 5 C 2.795141 2.774900 2.795141 1.379746 0.000000 6 C 2.129486 2.795141 3.217734 2.412281 1.379746 7 H 1.073898 2.124991 3.373928 4.093433 3.393643 8 H 2.105624 1.077167 2.105624 3.342226 3.152609 9 H 3.342226 3.152609 3.342226 2.105624 1.077167 10 H 2.412044 3.244475 3.451102 2.698927 2.121008 11 H 2.554616 3.393643 4.093433 3.373928 2.124991 12 H 1.091811 2.121008 2.698927 3.451102 3.244475 13 H 3.373928 2.124991 1.073898 2.554616 3.393643 14 H 2.698927 2.121008 1.091811 2.412044 3.244475 15 H 3.451102 3.244475 2.412044 1.091811 2.121008 16 H 4.093433 3.393643 2.554616 1.073898 2.124991 6 7 8 9 10 6 C 0.000000 7 H 2.554616 0.000000 8 H 3.342226 2.418796 0.000000 9 H 2.105624 3.719205 3.163591 0.000000 10 H 1.091811 2.977427 4.025242 3.054550 0.000000 11 H 1.073898 2.523054 3.719205 2.418796 1.839625 12 H 2.412044 1.839625 3.054550 4.025242 2.172309 13 H 4.093433 4.240853 2.418796 3.719205 4.424391 14 H 3.451102 3.754249 3.054550 4.025242 3.331208 15 H 2.698927 4.424391 4.025242 3.054550 2.525474 16 H 3.373928 4.934637 3.719205 2.418796 3.754249 11 12 13 14 15 11 H 0.000000 12 H 2.977427 0.000000 13 H 4.934637 3.754249 0.000000 14 H 4.424391 2.525474 1.839625 0.000000 15 H 3.754249 3.331208 2.977427 2.172309 0.000000 16 H 4.240853 4.424391 2.523054 2.977427 1.839625 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 1.206141 1.064743 0.175878 2 6 0 0.000000 1.387450 -0.411306 3 6 0 -1.206141 1.064743 0.175878 4 6 0 -1.206141 -1.064743 0.175878 5 6 0 0.000000 -1.387450 -0.411306 6 6 0 1.206141 -1.064743 0.175878 7 1 0 2.120427 1.261527 -0.351961 8 1 0 0.000000 1.581796 -1.470796 9 1 0 0.000000 -1.581796 -1.470796 10 1 0 1.262737 -1.086155 1.266011 11 1 0 2.120427 -1.261527 -0.351961 12 1 0 1.262737 1.086155 1.266011 13 1 0 -2.120427 1.261527 -0.351961 14 1 0 -1.262737 1.086155 1.266011 15 1 0 -1.262737 -1.086155 1.266011 16 1 0 -2.120427 -1.261527 -0.351961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430372 3.7801862 2.3927292 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0351922939 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) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.601461394 A.U. after 10 cycles Convg = 0.2422D-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 0.011176638 -0.004355920 -0.003547171 2 6 -0.003100559 0.003661235 0.000439027 3 6 0.009447671 -0.005518413 -0.006063193 4 6 0.009588593 -0.004605960 -0.006581619 5 6 -0.003773289 -0.000694613 0.002913874 6 6 0.011317559 -0.003443466 -0.004065596 7 1 0.001958541 -0.000174134 -0.001966070 8 1 -0.000072881 -0.000920950 0.000475595 9 1 0.000202919 0.000864828 -0.000539024 10 1 -0.012201927 0.003255630 0.003631549 11 1 0.001672882 -0.002023744 -0.000915183 12 1 -0.012043158 0.004283642 0.003047467 13 1 0.002529788 0.000209951 -0.001134780 14 1 -0.009394068 0.006064792 0.006902468 15 1 -0.009552837 0.005036780 0.007486550 16 1 0.002244129 -0.001639658 -0.000083894 ------------------------------------------------------------------- Cartesian Forces: Max 0.012201927 RMS 0.005393089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012725031 RMS 0.002881492 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 --- 0.00574 0.01381 0.01657 0.01927 0.02249 Eigenvalues --- 0.03970 0.04049 0.05251 0.05350 0.05804 Eigenvalues --- 0.06255 0.06278 0.06386 0.06610 0.06688 Eigenvalues --- 0.07798 0.07892 0.08197 0.08286 0.08682 Eigenvalues --- 0.09803 0.10273 0.14999 0.15021 0.15936 Eigenvalues --- 0.17287 0.19314 0.29393 0.34443 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34618 0.37952 0.38126 0.39420 0.40105 Eigenvalues --- 0.41649 0.482581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00294 0.00000 0.00000 -0.00294 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00294 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00294 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01061 0.00916 -0.00118 0.00000 A5 A6 A7 A8 A9 1 0.00419 -0.00419 -0.00861 0.01061 -0.00916 A10 A11 A12 A13 A14 1 -0.00987 0.01306 0.00118 0.00861 -0.01306 A15 A16 A17 A18 A19 1 0.00987 0.00916 -0.01061 -0.00118 0.00000 A20 A21 A22 A23 A24 1 0.00419 -0.00419 -0.00916 0.01061 0.00118 A25 A26 A27 A28 A29 1 0.00861 0.00987 -0.01306 -0.00861 0.01306 A30 D1 D2 D3 D4 1 -0.00987 -0.08411 -0.08328 -0.08986 -0.08903 D5 D6 D7 D8 D9 1 -0.09735 -0.08411 -0.08986 -0.09653 -0.08328 D10 D11 D12 D13 D14 1 -0.08903 0.20354 0.21068 0.20776 0.20776 D15 D16 D17 D18 D19 1 0.21489 0.21197 0.21068 0.21781 0.21489 D20 D21 D22 D23 D24 1 -0.09735 -0.09653 -0.08986 -0.08903 -0.08411 D25 D26 D27 D28 D29 1 -0.08328 -0.08986 -0.08411 -0.08903 -0.08328 D30 D31 D32 D33 D34 1 -0.09735 -0.09653 0.20354 0.21068 0.20776 D35 D36 D37 D38 D39 1 0.20776 0.21489 0.21197 0.21068 0.21781 D40 D41 D42 1 0.21489 -0.09735 -0.09653 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05204 0.00294 0.00000 0.00574 2 R2 0.00454 0.00000 0.00000 0.01381 3 R3 0.00340 0.00000 -0.00020 0.01657 4 R4 -0.05204 -0.00294 0.00000 0.01927 5 R5 0.00000 0.00000 0.00008 0.02249 6 R6 0.58435 0.00000 0.00000 0.03970 7 R7 -0.00454 0.00000 0.00000 0.04049 8 R8 -0.00340 0.00000 0.00000 0.05251 9 R9 -0.05204 0.00294 0.00000 0.05350 10 R10 -0.00340 0.00000 -0.00542 0.05804 11 R11 -0.00454 0.00000 0.00123 0.06255 12 R12 0.05204 -0.00294 0.00000 0.06278 13 R13 0.00000 0.00000 0.00000 0.06386 14 R14 0.00340 0.00000 0.00000 0.06610 15 R15 0.00454 0.00000 0.00000 0.06688 16 R16 -0.58435 0.00000 -0.00167 0.07798 17 A1 -0.04363 -0.01061 0.00000 0.07892 18 A2 -0.01345 0.00916 0.00000 0.08197 19 A3 -0.02049 -0.00118 0.00000 0.08286 20 A4 0.00000 0.00000 0.00000 0.08682 21 A5 -0.00783 0.00419 0.00000 0.09803 22 A6 0.00783 -0.00419 0.00067 0.10273 23 A7 -0.11046 -0.00861 0.00000 0.14999 24 A8 0.04363 0.01061 0.00000 0.15021 25 A9 0.01345 -0.00916 0.00000 0.15936 26 A10 -0.04256 -0.00987 -0.00039 0.17287 27 A11 -0.00051 0.01306 0.00000 0.19314 28 A12 0.02049 0.00118 -0.00257 0.29393 29 A13 -0.11046 0.00861 0.00401 0.34443 30 A14 -0.00051 -0.01306 0.00000 0.34444 31 A15 -0.04256 0.00987 0.00000 0.34444 32 A16 0.01345 0.00916 0.00000 0.34444 33 A17 0.04363 -0.01061 0.00000 0.34451 34 A18 0.02049 -0.00118 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00783 0.00419 0.00000 0.34618 37 A21 -0.00783 -0.00419 0.01548 0.37952 38 A22 -0.01345 -0.00916 0.00000 0.38126 39 A23 -0.04363 0.01061 -0.02079 0.39420 40 A24 -0.02049 0.00118 0.00000 0.40105 41 A25 0.11046 0.00861 0.00000 0.41649 42 A26 0.04256 0.00987 -0.00129 0.48258 43 A27 0.00051 -0.01306 0.000001000.00000 44 A28 0.11046 -0.00861 0.000001000.00000 45 A29 0.00051 0.01306 0.000001000.00000 46 A30 0.04256 -0.00987 0.000001000.00000 47 D1 0.16438 -0.08411 0.000001000.00000 48 D2 0.16283 -0.08328 0.000001000.00000 49 D3 -0.00375 -0.08986 0.000001000.00000 50 D4 -0.00529 -0.08903 0.000001000.00000 51 D5 0.05531 -0.09735 0.000001000.00000 52 D6 0.16438 -0.08411 0.000001000.00000 53 D7 -0.00375 -0.08986 0.000001000.00000 54 D8 0.05376 -0.09653 0.000001000.00000 55 D9 0.16283 -0.08328 0.000001000.00000 56 D10 -0.00529 -0.08903 0.000001000.00000 57 D11 0.00000 0.20354 0.000001000.00000 58 D12 -0.00332 0.21068 0.000001000.00000 59 D13 0.01256 0.20776 0.000001000.00000 60 D14 -0.01256 0.20776 0.000001000.00000 61 D15 -0.01588 0.21489 0.000001000.00000 62 D16 0.00000 0.21197 0.000001000.00000 63 D17 0.00332 0.21068 0.000001000.00000 64 D18 0.00000 0.21781 0.000001000.00000 65 D19 0.01588 0.21489 0.000001000.00000 66 D20 -0.05531 -0.09735 0.000001000.00000 67 D21 -0.05376 -0.09653 0.000001000.00000 68 D22 0.00375 -0.08986 0.000001000.00000 69 D23 0.00529 -0.08903 0.000001000.00000 70 D24 -0.16438 -0.08411 0.000001000.00000 71 D25 -0.16283 -0.08328 0.000001000.00000 72 D26 0.00375 -0.08986 0.000001000.00000 73 D27 -0.16438 -0.08411 0.000001000.00000 74 D28 0.00529 -0.08903 0.000001000.00000 75 D29 -0.16283 -0.08328 0.000001000.00000 76 D30 0.05531 -0.09735 0.000001000.00000 77 D31 0.05376 -0.09653 0.000001000.00000 78 D32 0.00000 0.20354 0.000001000.00000 79 D33 -0.00332 0.21068 0.000001000.00000 80 D34 0.01256 0.20776 0.000001000.00000 81 D35 -0.01256 0.20776 0.000001000.00000 82 D36 -0.01588 0.21489 0.000001000.00000 83 D37 0.00000 0.21197 0.000001000.00000 84 D38 0.00332 0.21068 0.000001000.00000 85 D39 0.00000 0.21781 0.000001000.00000 86 D40 0.01588 0.21489 0.000001000.00000 87 D41 -0.05531 -0.09735 0.000001000.00000 88 D42 -0.05376 -0.09653 0.000001000.00000 RFO step: Lambda0=5.736887638D-03 Lambda=-2.34177573D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01086437 RMS(Int)= 0.00014295 Iteration 2 RMS(Cart)= 0.00013928 RMS(Int)= 0.00001583 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60734 0.00226 0.00000 0.00469 0.00566 2.61300 R2 2.02937 -0.00058 0.00000 0.00012 0.00012 2.02949 R3 2.06322 -0.01273 0.00000 -0.03092 -0.03860 2.02462 R4 2.60734 0.00226 0.00000 0.00482 0.00566 2.61300 R5 2.03555 -0.00026 0.00000 -0.00084 -0.00084 2.03471 R6 4.02415 0.00189 0.00000 0.00093 -0.00012 4.02402 R7 2.02937 -0.00058 0.00000 0.00012 0.00012 2.02949 R8 2.06322 -0.01273 0.00000 -0.03092 -0.03860 2.02462 R9 2.60734 0.00226 0.00000 0.00469 0.00566 2.61300 R10 2.06322 -0.01273 0.00000 -0.03092 -0.03860 2.02462 R11 2.02937 -0.00058 0.00000 0.00012 0.00012 2.02949 R12 2.60734 0.00226 0.00000 0.00482 0.00566 2.61300 R13 2.03555 -0.00026 0.00000 -0.00084 -0.00084 2.03471 R14 2.06322 -0.01273 0.00000 -0.03092 -0.03860 2.02462 R15 2.02937 -0.00058 0.00000 0.00012 0.00012 2.02949 R16 4.02415 0.00189 0.00000 0.00093 -0.00012 4.02402 A1 2.08543 0.00020 0.00000 0.00282 0.00304 2.08847 A2 2.05516 0.00124 0.00000 0.01623 0.02082 2.07599 A3 2.02978 -0.00187 0.00000 -0.02477 -0.03160 1.99818 A4 2.12747 -0.00033 0.00000 -0.00842 -0.01130 2.11617 A5 2.04968 0.00015 0.00000 0.00399 0.00562 2.05530 A6 2.04968 0.00015 0.00000 0.00417 0.00562 2.05530 A7 1.80687 -0.00011 0.00000 -0.00075 -0.00085 1.80602 A8 2.08543 0.00020 0.00000 0.00236 0.00304 2.08847 A9 2.05516 0.00124 0.00000 0.01663 0.02082 2.07599 A10 1.75508 0.00035 0.00000 0.00418 0.00515 1.76023 A11 1.59041 0.00055 0.00000 0.00735 0.00983 1.60024 A12 2.02978 -0.00187 0.00000 -0.02483 -0.03160 1.99818 A13 1.80687 -0.00011 0.00000 -0.00113 -0.00085 1.80602 A14 1.59041 0.00055 0.00000 0.00792 0.00983 1.60024 A15 1.75508 0.00035 0.00000 0.00374 0.00515 1.76023 A16 2.05516 0.00124 0.00000 0.01623 0.02082 2.07599 A17 2.08543 0.00020 0.00000 0.00282 0.00304 2.08847 A18 2.02978 -0.00187 0.00000 -0.02477 -0.03160 1.99818 A19 2.12747 -0.00033 0.00000 -0.00842 -0.01130 2.11617 A20 2.04968 0.00015 0.00000 0.00399 0.00562 2.05530 A21 2.04968 0.00015 0.00000 0.00417 0.00562 2.05530 A22 2.05516 0.00124 0.00000 0.01663 0.02082 2.07599 A23 2.08543 0.00020 0.00000 0.00236 0.00304 2.08847 A24 2.02978 -0.00187 0.00000 -0.02483 -0.03160 1.99818 A25 1.80687 -0.00011 0.00000 -0.00113 -0.00085 1.80602 A26 1.75508 0.00035 0.00000 0.00374 0.00515 1.76023 A27 1.59041 0.00055 0.00000 0.00792 0.00983 1.60024 A28 1.80687 -0.00011 0.00000 -0.00075 -0.00085 1.80602 A29 1.59041 0.00055 0.00000 0.00735 0.00983 1.60024 A30 1.75508 0.00035 0.00000 0.00418 0.00515 1.76023 D1 3.05401 0.00088 0.00000 0.01408 0.01534 3.06935 D2 0.27599 0.00095 0.00000 0.01392 0.01424 0.29023 D3 -0.59780 -0.00056 0.00000 -0.00501 -0.00991 -0.60771 D4 2.90737 -0.00049 0.00000 -0.00518 -0.01101 2.89636 D5 -1.12292 -0.00042 0.00000 -0.00461 -0.00809 -1.13102 D6 -3.05401 -0.00088 0.00000 -0.01038 -0.01534 -3.06935 D7 0.59780 0.00056 0.00000 0.00897 0.00991 0.60771 D8 1.65509 -0.00049 0.00000 -0.00448 -0.00699 1.64810 D9 -0.27599 -0.00095 0.00000 -0.01025 -0.01424 -0.29023 D10 -2.90737 0.00049 0.00000 0.00910 0.01101 -2.89636 D11 0.00000 0.00000 0.00000 -0.00448 0.00000 0.00000 D12 2.07572 0.00143 0.00000 0.01448 0.02440 2.10012 D13 -2.16496 -0.00032 0.00000 -0.00871 -0.00517 -2.17013 D14 2.16496 0.00032 0.00000 -0.00044 0.00517 2.17013 D15 -2.04250 0.00176 0.00000 0.01852 0.02957 -2.01293 D16 0.00000 0.00000 0.00000 -0.00467 0.00000 0.00000 D17 -2.07572 -0.00143 0.00000 -0.02376 -0.02440 -2.10012 D18 0.00000 0.00000 0.00000 -0.00480 0.00000 0.00000 D19 2.04250 -0.00176 0.00000 -0.02799 -0.02957 2.01293 D20 1.12292 0.00042 0.00000 0.00889 0.00809 1.13102 D21 -1.65509 0.00049 0.00000 0.00873 0.00699 -1.64810 D22 -0.59780 -0.00056 0.00000 -0.00501 -0.00991 -0.60771 D23 2.90737 -0.00049 0.00000 -0.00518 -0.01101 2.89636 D24 3.05401 0.00088 0.00000 0.01408 0.01534 3.06935 D25 0.27599 0.00095 0.00000 0.01392 0.01424 0.29023 D26 0.59780 0.00056 0.00000 0.00897 0.00991 0.60771 D27 -3.05401 -0.00088 0.00000 -0.01038 -0.01534 -3.06935 D28 -2.90737 0.00049 0.00000 0.00910 0.01101 -2.89636 D29 -0.27599 -0.00095 0.00000 -0.01025 -0.01424 -0.29023 D30 1.12292 0.00042 0.00000 0.00889 0.00809 1.13102 D31 -1.65509 0.00049 0.00000 0.00873 0.00699 -1.64810 D32 0.00000 0.00000 0.00000 -0.00448 0.00000 0.00000 D33 -2.07572 -0.00143 0.00000 -0.02376 -0.02440 -2.10012 D34 2.16496 0.00032 0.00000 -0.00044 0.00517 2.17013 D35 -2.16496 -0.00032 0.00000 -0.00871 -0.00517 -2.17013 D36 2.04250 -0.00176 0.00000 -0.02799 -0.02957 2.01293 D37 0.00000 0.00000 0.00000 -0.00467 0.00000 0.00000 D38 2.07572 0.00143 0.00000 0.01448 0.02440 2.10012 D39 0.00000 0.00000 0.00000 -0.00480 0.00000 0.00000 D40 -2.04250 0.00176 0.00000 0.01852 0.02957 -2.01293 D41 -1.12292 -0.00042 0.00000 -0.00461 -0.00809 -1.13102 D42 1.65509 -0.00049 0.00000 -0.00448 -0.00699 1.64810 Item Value Threshold Converged? Maximum Force 0.012725 0.000450 NO RMS Force 0.002881 0.000300 NO Maximum Displacement 0.045430 0.001800 NO RMS Displacement 0.013070 0.001200 NO Predicted change in Energy=-1.120758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082026 -0.586079 0.232381 2 6 0 0.098486 0.336265 1.246616 3 6 0 1.193473 0.271520 2.088510 4 6 0 0.910073 -1.563463 3.131086 5 6 0 -0.270691 -2.054117 2.604751 6 6 0 -0.365426 -2.421061 1.274957 7 1 0 -0.974561 -0.552377 -0.363970 8 1 0 -0.764746 0.882023 1.587654 9 1 0 -1.184080 -1.833119 3.130306 10 1 0 0.486270 -2.861036 0.796521 11 1 0 -1.311791 -2.735899 0.876634 12 1 0 0.778066 -0.971689 -0.276943 13 1 0 1.274511 0.959816 2.908919 14 1 0 2.132201 -0.061218 1.693619 15 1 0 1.840405 -1.950566 2.767083 16 1 0 0.937281 -1.223706 4.149524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382742 0.000000 3 C 2.409894 1.382742 0.000000 4 C 3.215902 2.796223 2.129422 0.000000 5 C 2.796223 2.773941 2.796223 1.382742 0.000000 6 C 2.129422 2.796223 3.215902 2.409894 1.382742 7 H 1.073960 2.129578 3.375476 4.097506 3.400582 8 H 2.111443 1.076721 2.111443 3.341796 3.146346 9 H 3.341796 3.146346 3.341796 2.111443 1.076721 10 H 2.411772 3.252030 3.461543 2.704348 2.119859 11 H 2.559123 3.400582 4.097506 3.375476 2.129578 12 H 1.071384 2.119859 2.704348 3.461543 3.252030 13 H 3.375476 2.129578 1.073960 2.559123 3.400582 14 H 2.704348 2.119859 1.071384 2.411772 3.252030 15 H 3.461543 3.252030 2.411772 1.071384 2.119859 16 H 4.097506 3.400582 2.559123 1.073960 2.129578 6 7 8 9 10 6 C 0.000000 7 H 2.559123 0.000000 8 H 3.341796 2.431124 0.000000 9 H 2.111443 3.727488 3.150811 0.000000 10 H 1.071384 2.968278 4.025099 3.048481 0.000000 11 H 1.073960 2.533889 3.727488 2.431124 1.804189 12 H 2.411772 1.804189 3.048481 4.025099 2.192511 13 H 4.097506 4.249337 2.431124 3.727488 4.436492 14 H 3.461543 3.758575 3.048481 4.025099 3.369400 15 H 2.704348 4.436492 4.025099 3.048481 2.558467 16 H 3.375476 4.947469 3.727488 2.431124 3.758575 11 12 13 14 15 11 H 0.000000 12 H 2.968278 0.000000 13 H 4.947469 3.758575 0.000000 14 H 4.436492 2.558467 1.804189 0.000000 15 H 3.758575 3.369400 2.968278 2.192511 0.000000 16 H 4.249337 4.436492 2.533889 2.968278 1.804189 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 1.204947 1.064711 0.179740 2 6 0 0.000000 1.386970 -0.417107 3 6 0 -1.204947 1.064711 0.179740 4 6 0 -1.204947 -1.064711 0.179740 5 6 0 0.000000 -1.386970 -0.417107 6 6 0 1.204947 -1.064711 0.179740 7 1 0 2.124668 1.266944 -0.336598 8 1 0 0.000000 1.575405 -1.477211 9 1 0 0.000000 -1.575405 -1.477211 10 1 0 1.279234 -1.096255 1.248081 11 1 0 2.124668 -1.266944 -0.336598 12 1 0 1.279234 1.096255 1.248081 13 1 0 -2.124668 1.266944 -0.336598 14 1 0 -1.279234 1.096255 1.248081 15 1 0 -1.279234 -1.096255 1.248081 16 1 0 -2.124668 -1.266944 -0.336598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390029 3.7783884 2.3907859 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0847209402 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) (A2) (B2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602702226 A.U. after 9 cycles Convg = 0.5287D-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 -0.002678277 0.001841576 0.001164146 2 6 0.002204040 0.000330977 -0.001667501 3 6 -0.002820594 0.001745887 0.000957044 4 6 -0.002996408 0.000607511 0.001603831 5 6 0.001832737 -0.002073173 -0.000301543 6 6 -0.002854091 0.000703200 0.001810934 7 1 -0.000072326 0.000473720 -0.000079744 8 1 0.000146709 -0.001058280 0.000388147 9 1 0.000434834 0.000807297 -0.000671811 10 1 0.002041451 -0.000501653 -0.000771856 11 1 -0.000188813 -0.000280525 0.000348793 12 1 0.001983609 -0.000876174 -0.000559066 13 1 -0.000145240 0.000424696 -0.000185850 14 1 0.001658128 -0.001095015 -0.001032711 15 1 0.001715970 -0.000720494 -0.001245502 16 1 -0.000261728 -0.000329549 0.000242687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002996408 RMS 0.001344457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002173536 RMS 0.000620347 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 --- 0.00575 0.01381 0.01583 0.01928 0.02267 Eigenvalues --- 0.03954 0.04071 0.05239 0.05284 0.05718 Eigenvalues --- 0.06212 0.06234 0.06389 0.06576 0.06698 Eigenvalues --- 0.07782 0.07850 0.08193 0.08277 0.08649 Eigenvalues --- 0.09828 0.10277 0.14980 0.15002 0.15935 Eigenvalues --- 0.17321 0.19209 0.28970 0.34362 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34618 0.36714 0.38088 0.38368 0.40045 Eigenvalues --- 0.41646 0.472901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00299 0.00000 0.00000 -0.00299 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00299 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00299 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01060 0.00906 -0.00117 0.00000 A5 A6 A7 A8 A9 1 0.00423 -0.00423 -0.00864 0.01060 -0.00906 A10 A11 A12 A13 A14 1 -0.00984 0.01317 0.00117 0.00864 -0.01317 A15 A16 A17 A18 A19 1 0.00984 0.00906 -0.01060 -0.00117 0.00000 A20 A21 A22 A23 A24 1 0.00423 -0.00423 -0.00906 0.01060 0.00117 A25 A26 A27 A28 A29 1 0.00864 0.00984 -0.01317 -0.00864 0.01317 A30 D1 D2 D3 D4 1 -0.00984 -0.08424 -0.08340 -0.09008 -0.08924 D5 D6 D7 D8 D9 1 -0.09752 -0.08424 -0.09008 -0.09668 -0.08340 D10 D11 D12 D13 D14 1 -0.08924 0.20356 0.21063 0.20767 0.20767 D15 D16 D17 D18 D19 1 0.21474 0.21178 0.21063 0.21770 0.21474 D20 D21 D22 D23 D24 1 -0.09752 -0.09668 -0.09008 -0.08924 -0.08424 D25 D26 D27 D28 D29 1 -0.08340 -0.09008 -0.08424 -0.08924 -0.08340 D30 D31 D32 D33 D34 1 -0.09752 -0.09668 0.20356 0.21063 0.20767 D35 D36 D37 D38 D39 1 0.20767 0.21474 0.21178 0.21063 0.21770 D40 D41 D42 1 0.21474 -0.09752 -0.09668 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05214 0.00299 0.00000 0.00575 2 R2 0.00454 0.00000 0.00000 0.01381 3 R3 0.00340 0.00000 0.00059 0.01583 4 R4 -0.05214 -0.00299 0.00000 0.01928 5 R5 0.00000 0.00000 -0.00008 0.02267 6 R6 0.58388 0.00000 0.00000 0.03954 7 R7 -0.00454 0.00000 0.00000 0.04071 8 R8 -0.00340 0.00000 0.00000 0.05239 9 R9 -0.05214 0.00299 0.00000 0.05284 10 R10 -0.00340 0.00000 0.00075 0.05718 11 R11 -0.00454 0.00000 -0.00022 0.06212 12 R12 0.05214 -0.00299 0.00000 0.06234 13 R13 0.00000 0.00000 0.00000 0.06389 14 R14 0.00340 0.00000 0.00000 0.06576 15 R15 0.00454 0.00000 0.00000 0.06698 16 R16 -0.58388 0.00000 0.00008 0.07782 17 A1 -0.04423 -0.01060 0.00000 0.07850 18 A2 -0.01465 0.00906 0.00000 0.08193 19 A3 -0.02063 -0.00117 0.00000 0.08277 20 A4 0.00000 0.00000 0.00000 0.08649 21 A5 -0.00788 0.00423 0.00000 0.09828 22 A6 0.00788 -0.00423 -0.00018 0.10277 23 A7 -0.11011 -0.00864 0.00000 0.14980 24 A8 0.04423 0.01060 0.00000 0.15002 25 A9 0.01465 -0.00906 0.00000 0.15935 26 A10 -0.04191 -0.00984 -0.00017 0.17321 27 A11 0.00084 0.01317 0.00000 0.19209 28 A12 0.02063 0.00117 0.00171 0.28970 29 A13 -0.11011 0.00864 -0.00114 0.34362 30 A14 0.00084 -0.01317 0.00000 0.34444 31 A15 -0.04191 0.00984 0.00000 0.34444 32 A16 0.01465 0.00906 0.00000 0.34444 33 A17 0.04423 -0.01060 0.00000 0.34451 34 A18 0.02063 -0.00117 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00788 0.00423 0.00000 0.34618 37 A21 -0.00788 -0.00423 0.00369 0.36714 38 A22 -0.01465 -0.00906 0.00000 0.38088 39 A23 -0.04423 0.01060 -0.00200 0.38368 40 A24 -0.02063 0.00117 0.00000 0.40045 41 A25 0.11011 0.00864 0.00000 0.41646 42 A26 0.04191 0.00984 -0.00332 0.47290 43 A27 -0.00084 -0.01317 0.000001000.00000 44 A28 0.11011 -0.00864 0.000001000.00000 45 A29 -0.00084 0.01317 0.000001000.00000 46 A30 0.04191 -0.00984 0.000001000.00000 47 D1 0.16457 -0.08424 0.000001000.00000 48 D2 0.16299 -0.08340 0.000001000.00000 49 D3 -0.00422 -0.09008 0.000001000.00000 50 D4 -0.00579 -0.08924 0.000001000.00000 51 D5 0.05608 -0.09752 0.000001000.00000 52 D6 0.16457 -0.08424 0.000001000.00000 53 D7 -0.00422 -0.09008 0.000001000.00000 54 D8 0.05451 -0.09668 0.000001000.00000 55 D9 0.16299 -0.08340 0.000001000.00000 56 D10 -0.00579 -0.08924 0.000001000.00000 57 D11 0.00000 0.20356 0.000001000.00000 58 D12 -0.00367 0.21063 0.000001000.00000 59 D13 0.01251 0.20767 0.000001000.00000 60 D14 -0.01251 0.20767 0.000001000.00000 61 D15 -0.01618 0.21474 0.000001000.00000 62 D16 0.00000 0.21178 0.000001000.00000 63 D17 0.00367 0.21063 0.000001000.00000 64 D18 0.00000 0.21770 0.000001000.00000 65 D19 0.01618 0.21474 0.000001000.00000 66 D20 -0.05608 -0.09752 0.000001000.00000 67 D21 -0.05451 -0.09668 0.000001000.00000 68 D22 0.00422 -0.09008 0.000001000.00000 69 D23 0.00579 -0.08924 0.000001000.00000 70 D24 -0.16457 -0.08424 0.000001000.00000 71 D25 -0.16299 -0.08340 0.000001000.00000 72 D26 0.00422 -0.09008 0.000001000.00000 73 D27 -0.16457 -0.08424 0.000001000.00000 74 D28 0.00579 -0.08924 0.000001000.00000 75 D29 -0.16299 -0.08340 0.000001000.00000 76 D30 0.05608 -0.09752 0.000001000.00000 77 D31 0.05451 -0.09668 0.000001000.00000 78 D32 0.00000 0.20356 0.000001000.00000 79 D33 -0.00367 0.21063 0.000001000.00000 80 D34 0.01251 0.20767 0.000001000.00000 81 D35 -0.01251 0.20767 0.000001000.00000 82 D36 -0.01618 0.21474 0.000001000.00000 83 D37 0.00000 0.21178 0.000001000.00000 84 D38 0.00367 0.21063 0.000001000.00000 85 D39 0.00000 0.21770 0.000001000.00000 86 D40 0.01618 0.21474 0.000001000.00000 87 D41 -0.05608 -0.09752 0.000001000.00000 88 D42 -0.05451 -0.09668 0.000001000.00000 RFO step: Lambda0=5.749866147D-03 Lambda=-1.17688839D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00319764 RMS(Int)= 0.00001235 Iteration 2 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61300 -0.00100 0.00000 -0.00218 -0.00166 2.61134 R2 2.02949 0.00012 0.00000 -0.00009 -0.00009 2.02940 R3 2.02462 0.00217 0.00000 0.00559 0.00152 2.02614 R4 2.61300 -0.00100 0.00000 -0.00211 -0.00166 2.61134 R5 2.03471 -0.00053 0.00000 -0.00050 -0.00050 2.03421 R6 4.02402 0.00104 0.00000 0.01327 0.01271 4.03674 R7 2.02949 0.00012 0.00000 -0.00009 -0.00009 2.02940 R8 2.02462 0.00217 0.00000 0.00559 0.00152 2.02614 R9 2.61300 -0.00100 0.00000 -0.00218 -0.00166 2.61134 R10 2.02462 0.00217 0.00000 0.00559 0.00152 2.02614 R11 2.02949 0.00012 0.00000 -0.00009 -0.00009 2.02940 R12 2.61300 -0.00100 0.00000 -0.00211 -0.00166 2.61134 R13 2.03471 -0.00053 0.00000 -0.00050 -0.00050 2.03421 R14 2.02462 0.00217 0.00000 0.00559 0.00152 2.02614 R15 2.02949 0.00012 0.00000 -0.00009 -0.00009 2.02940 R16 4.02402 0.00104 0.00000 0.01327 0.01271 4.03674 A1 2.08847 -0.00014 0.00000 0.00078 0.00088 2.08935 A2 2.07599 -0.00015 0.00000 -0.00161 0.00083 2.07681 A3 1.99818 0.00023 0.00000 0.00480 0.00119 1.99937 A4 2.11617 0.00110 0.00000 0.00398 0.00246 2.11863 A5 2.05530 -0.00061 0.00000 -0.00188 -0.00102 2.05428 A6 2.05530 -0.00061 0.00000 -0.00178 -0.00102 2.05428 A7 1.80602 -0.00005 0.00000 -0.00271 -0.00275 1.80327 A8 2.08847 -0.00014 0.00000 0.00053 0.00088 2.08935 A9 2.07599 -0.00015 0.00000 -0.00140 0.00083 2.07681 A10 1.76023 0.00043 0.00000 -0.00065 -0.00013 1.76010 A11 1.60024 -0.00025 0.00000 -0.00408 -0.00275 1.59750 A12 1.99818 0.00023 0.00000 0.00477 0.00119 1.99937 A13 1.80602 -0.00005 0.00000 -0.00291 -0.00275 1.80327 A14 1.60024 -0.00025 0.00000 -0.00377 -0.00275 1.59750 A15 1.76023 0.00043 0.00000 -0.00087 -0.00013 1.76010 A16 2.07599 -0.00015 0.00000 -0.00161 0.00083 2.07681 A17 2.08847 -0.00014 0.00000 0.00078 0.00088 2.08935 A18 1.99818 0.00023 0.00000 0.00480 0.00119 1.99937 A19 2.11617 0.00110 0.00000 0.00398 0.00246 2.11863 A20 2.05530 -0.00061 0.00000 -0.00188 -0.00102 2.05428 A21 2.05530 -0.00061 0.00000 -0.00178 -0.00102 2.05428 A22 2.07599 -0.00015 0.00000 -0.00140 0.00083 2.07681 A23 2.08847 -0.00014 0.00000 0.00053 0.00088 2.08935 A24 1.99818 0.00023 0.00000 0.00477 0.00119 1.99937 A25 1.80602 -0.00005 0.00000 -0.00291 -0.00275 1.80327 A26 1.76023 0.00043 0.00000 -0.00087 -0.00013 1.76010 A27 1.60024 -0.00025 0.00000 -0.00377 -0.00275 1.59750 A28 1.80602 -0.00005 0.00000 -0.00271 -0.00275 1.80327 A29 1.60024 -0.00025 0.00000 -0.00408 -0.00275 1.59750 A30 1.76023 0.00043 0.00000 -0.00065 -0.00013 1.76010 D1 3.06935 -0.00006 0.00000 0.00202 0.00268 3.07202 D2 0.29023 0.00044 0.00000 0.00144 0.00161 0.29183 D3 -0.60771 -0.00011 0.00000 0.01157 0.00900 -0.59871 D4 2.89636 0.00039 0.00000 0.01100 0.00792 2.90428 D5 -1.13102 0.00049 0.00000 -0.00252 -0.00435 -1.13537 D6 -3.06935 0.00006 0.00000 -0.00006 -0.00268 -3.07202 D7 0.60771 0.00011 0.00000 -0.00948 -0.00900 0.59871 D8 1.64810 0.00000 0.00000 -0.00196 -0.00328 1.64482 D9 -0.29023 -0.00044 0.00000 0.00050 -0.00161 -0.29183 D10 -2.89636 -0.00039 0.00000 -0.00892 -0.00792 -2.90428 D11 0.00000 0.00000 0.00000 -0.00237 0.00000 0.00000 D12 2.10012 -0.00024 0.00000 -0.00567 -0.00041 2.09971 D13 -2.17013 -0.00001 0.00000 -0.00170 0.00017 -2.16996 D14 2.17013 0.00001 0.00000 -0.00313 -0.00017 2.16996 D15 -2.01293 -0.00023 0.00000 -0.00643 -0.00058 -2.01352 D16 0.00000 0.00000 0.00000 -0.00246 0.00000 0.00000 D17 -2.10012 0.00024 0.00000 0.00076 0.00041 -2.09971 D18 0.00000 0.00000 0.00000 -0.00253 0.00000 0.00000 D19 2.01293 0.00023 0.00000 0.00143 0.00058 2.01352 D20 1.13102 -0.00049 0.00000 0.00479 0.00435 1.13537 D21 -1.64810 0.00000 0.00000 0.00421 0.00328 -1.64482 D22 -0.60771 -0.00011 0.00000 0.01157 0.00900 -0.59871 D23 2.89636 0.00039 0.00000 0.01100 0.00792 2.90428 D24 3.06935 -0.00006 0.00000 0.00202 0.00268 3.07202 D25 0.29023 0.00044 0.00000 0.00144 0.00161 0.29183 D26 0.60771 0.00011 0.00000 -0.00948 -0.00900 0.59871 D27 -3.06935 0.00006 0.00000 -0.00006 -0.00268 -3.07202 D28 -2.89636 -0.00039 0.00000 -0.00892 -0.00792 -2.90428 D29 -0.29023 -0.00044 0.00000 0.00050 -0.00161 -0.29183 D30 1.13102 -0.00049 0.00000 0.00479 0.00435 1.13537 D31 -1.64810 0.00000 0.00000 0.00421 0.00328 -1.64482 D32 0.00000 0.00000 0.00000 -0.00237 0.00000 0.00000 D33 -2.10012 0.00024 0.00000 0.00076 0.00041 -2.09971 D34 2.17013 0.00001 0.00000 -0.00313 -0.00017 2.16996 D35 -2.17013 -0.00001 0.00000 -0.00170 0.00017 -2.16996 D36 2.01293 0.00023 0.00000 0.00143 0.00058 2.01352 D37 0.00000 0.00000 0.00000 -0.00246 0.00000 0.00000 D38 2.10012 -0.00024 0.00000 -0.00567 -0.00041 2.09971 D39 0.00000 0.00000 0.00000 -0.00253 0.00000 0.00000 D40 -2.01293 -0.00023 0.00000 -0.00643 -0.00058 -2.01352 D41 -1.13102 0.00049 0.00000 -0.00252 -0.00435 -1.13537 D42 1.64810 0.00000 0.00000 -0.00196 -0.00328 1.64482 Item Value Threshold Converged? Maximum Force 0.002174 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.008286 0.001800 NO RMS Displacement 0.002459 0.001200 NO Predicted change in Energy=-3.881338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081234 -0.583368 0.230498 2 6 0 0.098862 0.335615 1.246658 3 6 0 1.194335 0.274278 2.086729 4 6 0 0.910040 -1.566502 3.132599 5 6 0 -0.270174 -2.053852 2.604273 6 6 0 -0.365529 -2.424147 1.276368 7 1 0 -0.973892 -0.549663 -0.365580 8 1 0 -0.765421 0.877638 1.590144 9 1 0 -1.183401 -1.828736 3.127815 10 1 0 0.487476 -2.861827 0.796362 11 1 0 -1.311978 -2.738728 0.878174 12 1 0 0.779390 -0.971717 -0.277536 13 1 0 1.275095 0.962474 2.907186 14 1 0 2.133278 -0.061412 1.692665 15 1 0 1.841364 -1.951523 2.766563 16 1 0 0.937010 -1.226592 4.150940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381862 0.000000 3 C 2.410026 1.381862 0.000000 4 C 3.220460 2.798719 2.136150 0.000000 5 C 2.798719 2.772878 2.798719 1.381862 0.000000 6 C 2.136150 2.798719 3.220460 2.410026 1.381862 7 H 1.073911 2.129279 3.375486 4.101270 3.402621 8 H 2.109807 1.076456 2.109807 3.340682 3.141235 9 H 3.340682 3.141235 3.340682 2.109807 1.076456 10 H 2.415577 3.252295 3.464081 2.704520 2.120236 11 H 2.565110 3.402621 4.101270 3.375486 2.129279 12 H 1.072188 2.120236 2.704520 3.464081 3.252295 13 H 3.375486 2.129279 1.073911 2.565110 3.402621 14 H 2.704520 2.120236 1.072188 2.415577 3.252295 15 H 3.464081 3.252295 2.415577 1.072188 2.120236 16 H 4.101270 3.402621 2.565110 1.073911 2.129279 6 7 8 9 10 6 C 0.000000 7 H 2.565110 0.000000 8 H 3.340682 2.430124 0.000000 9 H 2.109807 3.726087 3.140636 0.000000 10 H 1.072188 2.971837 4.022865 3.048734 0.000000 11 H 1.073911 2.540321 3.726087 2.430124 1.805514 12 H 2.415577 1.805514 3.048734 4.022865 2.193397 13 H 4.101270 4.249176 2.430124 3.726087 4.438603 14 H 3.464081 3.758892 3.048734 4.022865 3.369621 15 H 2.704520 4.438603 4.022865 3.048734 2.557999 16 H 3.375486 4.950629 3.726087 2.430124 3.758892 11 12 13 14 15 11 H 0.000000 12 H 2.971837 0.000000 13 H 4.950629 3.758892 0.000000 14 H 4.438603 2.557999 1.805514 0.000000 15 H 3.758892 3.369621 2.971837 2.193397 0.000000 16 H 4.249176 4.438603 2.540321 2.971837 1.805514 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 1.205013 1.068075 0.179679 2 6 0 0.000000 1.386439 -0.417088 3 6 0 -1.205013 1.068075 0.179679 4 6 0 -1.205013 -1.068075 0.179679 5 6 0 0.000000 -1.386439 -0.417088 6 6 0 1.205013 -1.068075 0.179679 7 1 0 2.124588 1.270161 -0.336875 8 1 0 0.000000 1.570318 -1.477723 9 1 0 0.000000 -1.570318 -1.477723 10 1 0 1.278999 -1.096698 1.248928 11 1 0 2.124588 -1.270161 -0.336875 12 1 0 1.278999 1.096698 1.248928 13 1 0 -2.124588 1.270161 -0.336875 14 1 0 -1.278999 1.096698 1.248928 15 1 0 -1.278999 -1.096698 1.248928 16 1 0 -2.124588 -1.270161 -0.336875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5384020 3.7692452 2.3872011 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9959997478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602748800 A.U. after 8 cycles Convg = 0.8636D-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 -0.002146442 0.000836535 0.000820214 2 6 0.001865462 0.000670643 -0.001591774 3 6 -0.001927716 0.000983598 0.001138509 4 6 -0.001936665 0.000925657 0.001171429 5 6 0.001438112 -0.002096402 -0.000019631 6 6 -0.002155391 0.000778593 0.000853135 7 1 -0.000065120 0.000383651 -0.000040374 8 1 0.000034327 -0.000714102 0.000306352 9 1 0.000236829 0.000597076 -0.000438615 10 1 0.001455480 -0.000411400 -0.000436172 11 1 -0.000156073 -0.000205259 0.000294225 12 1 0.001441441 -0.000502301 -0.000384525 13 1 -0.000140240 0.000333143 -0.000149691 14 1 0.001136576 -0.000707282 -0.000828171 15 1 0.001150615 -0.000616381 -0.000879818 16 1 -0.000231193 -0.000255768 0.000184909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155391 RMS 0.001006021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001521150 RMS 0.000440325 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 --- 0.00575 0.01387 0.01603 0.01927 0.02237 Eigenvalues --- 0.03959 0.04052 0.05231 0.05292 0.05624 Eigenvalues --- 0.06216 0.06249 0.06383 0.06557 0.06693 Eigenvalues --- 0.07730 0.07847 0.08183 0.08273 0.08652 Eigenvalues --- 0.09803 0.10244 0.14991 0.15011 0.15890 Eigenvalues --- 0.17330 0.19200 0.28096 0.34361 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34618 0.36536 0.38093 0.38235 0.40049 Eigenvalues --- 0.41656 0.466461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00299 0.00000 0.00000 -0.00299 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00299 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00299 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01062 0.00911 -0.00116 0.00000 A5 A6 A7 A8 A9 1 0.00421 -0.00421 -0.00864 0.01062 -0.00911 A10 A11 A12 A13 A14 1 -0.00988 0.01321 0.00116 0.00865 -0.01321 A15 A16 A17 A18 A19 1 0.00988 0.00911 -0.01062 -0.00116 0.00000 A20 A21 A22 A23 A24 1 0.00421 -0.00421 -0.00911 0.01062 0.00116 A25 A26 A27 A28 A29 1 0.00865 0.00988 -0.01321 -0.00864 0.01321 A30 D1 D2 D3 D4 1 -0.00988 -0.08413 -0.08329 -0.08997 -0.08913 D5 D6 D7 D8 D9 1 -0.09748 -0.08413 -0.08997 -0.09664 -0.08329 D10 D11 D12 D13 D14 1 -0.08913 0.20354 0.21066 0.20769 0.20769 D15 D16 D17 D18 D19 1 0.21482 0.21185 0.21066 0.21779 0.21482 D20 D21 D22 D23 D24 1 -0.09748 -0.09664 -0.08997 -0.08913 -0.08413 D25 D26 D27 D28 D29 1 -0.08329 -0.08997 -0.08413 -0.08913 -0.08329 D30 D31 D32 D33 D34 1 -0.09748 -0.09664 0.20354 0.21066 0.20769 D35 D36 D37 D38 D39 1 0.20769 0.21482 0.21185 0.21066 0.21779 D40 D41 D42 1 0.21482 -0.09748 -0.09664 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05217 0.00299 0.00000 0.00575 2 R2 0.00454 0.00000 0.00000 0.01387 3 R3 0.00340 0.00000 0.00048 0.01603 4 R4 -0.05217 -0.00299 0.00000 0.01927 5 R5 0.00000 0.00000 0.00017 0.02237 6 R6 0.58384 0.00000 0.00000 0.03959 7 R7 -0.00454 0.00000 0.00000 0.04052 8 R8 -0.00340 0.00000 0.00000 0.05231 9 R9 -0.05217 0.00299 0.00000 0.05292 10 R10 -0.00340 0.00000 0.00068 0.05624 11 R11 -0.00454 0.00000 -0.00021 0.06216 12 R12 0.05217 -0.00299 0.00000 0.06249 13 R13 0.00000 0.00000 0.00000 0.06383 14 R14 0.00340 0.00000 0.00000 0.06557 15 R15 0.00454 0.00000 0.00000 0.06693 16 R16 -0.58384 0.00000 0.00005 0.07730 17 A1 -0.04394 -0.01062 0.00000 0.07847 18 A2 -0.01422 0.00911 0.00000 0.08183 19 A3 -0.02038 -0.00116 0.00000 0.08273 20 A4 0.00000 0.00000 0.00000 0.08652 21 A5 -0.00790 0.00421 0.00000 0.09803 22 A6 0.00790 -0.00421 -0.00005 0.10244 23 A7 -0.11015 -0.00864 0.00000 0.14991 24 A8 0.04394 0.01062 0.00000 0.15011 25 A9 0.01422 -0.00911 0.00000 0.15890 26 A10 -0.04184 -0.00988 -0.00037 0.17330 27 A11 0.00091 0.01321 0.00000 0.19200 28 A12 0.02038 0.00116 0.00151 0.28096 29 A13 -0.11015 0.00865 -0.00081 0.34361 30 A14 0.00091 -0.01321 0.00000 0.34444 31 A15 -0.04184 0.00988 0.00000 0.34444 32 A16 0.01422 0.00911 0.00000 0.34444 33 A17 0.04394 -0.01062 0.00000 0.34451 34 A18 0.02038 -0.00116 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00790 0.00421 0.00000 0.34618 37 A21 -0.00790 -0.00421 0.00219 0.36536 38 A22 -0.01422 -0.00911 0.00000 0.38093 39 A23 -0.04394 0.01062 -0.00209 0.38235 40 A24 -0.02038 0.00116 0.00000 0.40049 41 A25 0.11015 0.00865 0.00000 0.41656 42 A26 0.04184 0.00988 -0.00201 0.46646 43 A27 -0.00091 -0.01321 0.000001000.00000 44 A28 0.11015 -0.00864 0.000001000.00000 45 A29 -0.00091 0.01321 0.000001000.00000 46 A30 0.04184 -0.00988 0.000001000.00000 47 D1 0.16468 -0.08413 0.000001000.00000 48 D2 0.16312 -0.08329 0.000001000.00000 49 D3 -0.00430 -0.08997 0.000001000.00000 50 D4 -0.00587 -0.08913 0.000001000.00000 51 D5 0.05606 -0.09748 0.000001000.00000 52 D6 0.16468 -0.08413 0.000001000.00000 53 D7 -0.00430 -0.08997 0.000001000.00000 54 D8 0.05449 -0.09664 0.000001000.00000 55 D9 0.16312 -0.08329 0.000001000.00000 56 D10 -0.00587 -0.08913 0.000001000.00000 57 D11 0.00000 0.20354 0.000001000.00000 58 D12 -0.00358 0.21066 0.000001000.00000 59 D13 0.01249 0.20769 0.000001000.00000 60 D14 -0.01249 0.20769 0.000001000.00000 61 D15 -0.01606 0.21482 0.000001000.00000 62 D16 0.00000 0.21185 0.000001000.00000 63 D17 0.00358 0.21066 0.000001000.00000 64 D18 0.00000 0.21779 0.000001000.00000 65 D19 0.01606 0.21482 0.000001000.00000 66 D20 -0.05606 -0.09748 0.000001000.00000 67 D21 -0.05449 -0.09664 0.000001000.00000 68 D22 0.00430 -0.08997 0.000001000.00000 69 D23 0.00587 -0.08913 0.000001000.00000 70 D24 -0.16468 -0.08413 0.000001000.00000 71 D25 -0.16312 -0.08329 0.000001000.00000 72 D26 0.00430 -0.08997 0.000001000.00000 73 D27 -0.16468 -0.08413 0.000001000.00000 74 D28 0.00587 -0.08913 0.000001000.00000 75 D29 -0.16312 -0.08329 0.000001000.00000 76 D30 0.05606 -0.09748 0.000001000.00000 77 D31 0.05449 -0.09664 0.000001000.00000 78 D32 0.00000 0.20354 0.000001000.00000 79 D33 -0.00358 0.21066 0.000001000.00000 80 D34 0.01249 0.20769 0.000001000.00000 81 D35 -0.01249 0.20769 0.000001000.00000 82 D36 -0.01606 0.21482 0.000001000.00000 83 D37 0.00000 0.21185 0.000001000.00000 84 D38 0.00358 0.21066 0.000001000.00000 85 D39 0.00000 0.21779 0.000001000.00000 86 D40 0.01606 0.21482 0.000001000.00000 87 D41 -0.05606 -0.09748 0.000001000.00000 88 D42 -0.05449 -0.09664 0.000001000.00000 RFO step: Lambda0=5.746011420D-03 Lambda=-6.88364342D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00287777 RMS(Int)= 0.00000906 Iteration 2 RMS(Cart)= 0.00000916 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 -0.00050 0.00000 -0.00075 -0.00019 2.61115 R2 2.02940 0.00009 0.00000 -0.00007 -0.00007 2.02933 R3 2.02614 0.00152 0.00000 0.00365 -0.00077 2.02537 R4 2.61134 -0.00050 0.00000 -0.00067 -0.00019 2.61115 R5 2.03421 -0.00029 0.00000 0.00013 0.00013 2.03433 R6 4.03674 0.00074 0.00000 0.00998 0.00937 4.04611 R7 2.02940 0.00009 0.00000 -0.00007 -0.00007 2.02933 R8 2.02614 0.00152 0.00000 0.00365 -0.00077 2.02537 R9 2.61134 -0.00050 0.00000 -0.00075 -0.00019 2.61115 R10 2.02614 0.00152 0.00000 0.00365 -0.00077 2.02537 R11 2.02940 0.00009 0.00000 -0.00007 -0.00007 2.02933 R12 2.61134 -0.00050 0.00000 -0.00067 -0.00019 2.61115 R13 2.03421 -0.00029 0.00000 0.00013 0.00013 2.03433 R14 2.02614 0.00152 0.00000 0.00365 -0.00077 2.02537 R15 2.02940 0.00009 0.00000 -0.00007 -0.00007 2.02933 R16 4.03674 0.00074 0.00000 0.00998 0.00937 4.04611 A1 2.08935 -0.00012 0.00000 0.00052 0.00064 2.08998 A2 2.07681 -0.00017 0.00000 -0.00231 0.00034 2.07715 A3 1.99937 0.00020 0.00000 0.00413 0.00023 1.99959 A4 2.11863 0.00082 0.00000 0.00341 0.00175 2.12039 A5 2.05428 -0.00047 0.00000 -0.00232 -0.00138 2.05289 A6 2.05428 -0.00047 0.00000 -0.00221 -0.00138 2.05289 A7 1.80327 0.00002 0.00000 -0.00121 -0.00125 1.80202 A8 2.08935 -0.00012 0.00000 0.00025 0.00064 2.08998 A9 2.07681 -0.00017 0.00000 -0.00208 0.00034 2.07715 A10 1.76010 0.00035 0.00000 0.00005 0.00061 1.76071 A11 1.59750 -0.00018 0.00000 -0.00322 -0.00178 1.59572 A12 1.99937 0.00020 0.00000 0.00410 0.00023 1.99959 A13 1.80327 0.00002 0.00000 -0.00143 -0.00125 1.80202 A14 1.59750 -0.00018 0.00000 -0.00289 -0.00178 1.59572 A15 1.76010 0.00035 0.00000 -0.00019 0.00061 1.76071 A16 2.07681 -0.00017 0.00000 -0.00231 0.00034 2.07715 A17 2.08935 -0.00012 0.00000 0.00052 0.00064 2.08998 A18 1.99937 0.00020 0.00000 0.00413 0.00023 1.99959 A19 2.11863 0.00082 0.00000 0.00341 0.00175 2.12039 A20 2.05428 -0.00047 0.00000 -0.00232 -0.00138 2.05289 A21 2.05428 -0.00047 0.00000 -0.00221 -0.00138 2.05289 A22 2.07681 -0.00017 0.00000 -0.00208 0.00034 2.07715 A23 2.08935 -0.00012 0.00000 0.00025 0.00064 2.08998 A24 1.99937 0.00020 0.00000 0.00410 0.00023 1.99959 A25 1.80327 0.00002 0.00000 -0.00143 -0.00125 1.80202 A26 1.76010 0.00035 0.00000 -0.00019 0.00061 1.76071 A27 1.59750 -0.00018 0.00000 -0.00289 -0.00178 1.59572 A28 1.80327 0.00002 0.00000 -0.00121 -0.00125 1.80202 A29 1.59750 -0.00018 0.00000 -0.00322 -0.00178 1.59572 A30 1.76010 0.00035 0.00000 0.00005 0.00061 1.76071 D1 3.07202 -0.00009 0.00000 0.00111 0.00182 3.07385 D2 0.29183 0.00037 0.00000 0.00508 0.00527 0.29710 D3 -0.59871 -0.00022 0.00000 0.00718 0.00439 -0.59432 D4 2.90428 0.00024 0.00000 0.01115 0.00784 2.91212 D5 -1.13537 0.00048 0.00000 0.00034 -0.00164 -1.13701 D6 -3.07202 0.00009 0.00000 0.00101 -0.00182 -3.07385 D7 0.59871 0.00022 0.00000 -0.00491 -0.00439 0.59432 D8 1.64482 0.00002 0.00000 -0.00365 -0.00508 1.63974 D9 -0.29183 -0.00037 0.00000 -0.00299 -0.00527 -0.29710 D10 -2.90428 -0.00024 0.00000 -0.00890 -0.00784 -2.91212 D11 0.00000 0.00000 0.00000 -0.00256 0.00000 0.00000 D12 2.09971 -0.00023 0.00000 -0.00605 -0.00037 2.09934 D13 -2.16996 -0.00002 0.00000 -0.00249 -0.00046 -2.17042 D14 2.16996 0.00002 0.00000 -0.00275 0.00046 2.17042 D15 -2.01352 -0.00021 0.00000 -0.00623 0.00009 -2.01342 D16 0.00000 0.00000 0.00000 -0.00267 0.00000 0.00000 D17 -2.09971 0.00023 0.00000 0.00074 0.00037 -2.09934 D18 0.00000 0.00000 0.00000 -0.00274 0.00000 0.00000 D19 2.01352 0.00021 0.00000 0.00082 -0.00009 2.01342 D20 1.13537 -0.00048 0.00000 0.00212 0.00164 1.13701 D21 -1.64482 -0.00002 0.00000 0.00609 0.00508 -1.63974 D22 -0.59871 -0.00022 0.00000 0.00718 0.00439 -0.59432 D23 2.90428 0.00024 0.00000 0.01115 0.00784 2.91212 D24 3.07202 -0.00009 0.00000 0.00111 0.00182 3.07385 D25 0.29183 0.00037 0.00000 0.00508 0.00527 0.29710 D26 0.59871 0.00022 0.00000 -0.00491 -0.00439 0.59432 D27 -3.07202 0.00009 0.00000 0.00101 -0.00182 -3.07385 D28 -2.90428 -0.00024 0.00000 -0.00890 -0.00784 -2.91212 D29 -0.29183 -0.00037 0.00000 -0.00299 -0.00527 -0.29710 D30 1.13537 -0.00048 0.00000 0.00212 0.00164 1.13701 D31 -1.64482 -0.00002 0.00000 0.00609 0.00508 -1.63974 D32 0.00000 0.00000 0.00000 -0.00256 0.00000 0.00000 D33 -2.09971 0.00023 0.00000 0.00074 0.00037 -2.09934 D34 2.16996 0.00002 0.00000 -0.00275 0.00046 2.17042 D35 -2.16996 -0.00002 0.00000 -0.00249 -0.00046 -2.17042 D36 2.01352 0.00021 0.00000 0.00082 -0.00009 2.01342 D37 0.00000 0.00000 0.00000 -0.00267 0.00000 0.00000 D38 2.09971 -0.00023 0.00000 -0.00605 -0.00037 2.09934 D39 0.00000 0.00000 0.00000 -0.00274 0.00000 0.00000 D40 -2.01352 -0.00021 0.00000 -0.00623 0.00009 -2.01342 D41 -1.13537 0.00048 0.00000 0.00034 -0.00164 -1.13701 D42 1.64482 0.00002 0.00000 -0.00365 -0.00508 1.63974 Item Value Threshold Converged? Maximum Force 0.001521 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.007797 0.001800 NO RMS Displacement 0.002225 0.001200 NO Predicted change in Energy=-1.083135D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080564 -0.581672 0.228599 2 6 0 0.099862 0.335895 1.245842 3 6 0 1.195540 0.276333 2.085607 4 6 0 0.910584 -1.568722 3.133905 5 6 0 -0.269380 -2.054906 2.604215 6 6 0 -0.365519 -2.426726 1.276897 7 1 0 -0.972966 -0.547429 -0.367766 8 1 0 -0.766007 0.873512 1.592453 9 1 0 -1.182719 -1.824651 3.125459 10 1 0 0.487436 -2.862630 0.796096 11 1 0 -1.311881 -2.741869 0.879041 12 1 0 0.779501 -0.971543 -0.278357 13 1 0 1.276444 0.964991 2.905614 14 1 0 2.133930 -0.060874 1.692633 15 1 0 1.841866 -1.951962 2.767086 16 1 0 0.937528 -1.229449 4.152421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381761 0.000000 3 C 2.411035 1.381761 0.000000 4 C 3.224507 2.801717 2.141111 0.000000 5 C 2.801717 2.774427 2.801717 1.381761 0.000000 6 C 2.141111 2.801717 3.224507 2.411035 1.381761 7 H 1.073874 2.129542 3.376395 4.105180 3.405905 8 H 2.108907 1.076523 2.108907 3.339392 3.137823 9 H 3.339392 3.137823 3.339392 2.108907 1.076523 10 H 2.418149 3.253159 3.466604 2.705293 2.120019 11 H 2.570150 3.405905 4.105180 3.376395 2.129542 12 H 1.071781 2.120019 2.705293 3.466604 3.253159 13 H 3.376395 2.129542 1.073874 2.570150 3.405905 14 H 2.705293 2.120019 1.071781 2.418149 3.253159 15 H 3.466604 3.253159 2.418149 1.071781 2.120019 16 H 4.105180 3.405905 2.570150 1.073874 2.129542 6 7 8 9 10 6 C 0.000000 7 H 2.570150 0.000000 8 H 3.339392 2.429890 0.000000 9 H 2.108907 3.725307 3.131107 0.000000 10 H 1.071781 2.974475 4.020455 3.048401 0.000000 11 H 1.073874 2.546558 3.725307 2.429890 1.805272 12 H 2.418149 1.805272 3.048401 4.020455 2.194530 13 H 4.105180 4.249974 2.429890 3.725307 4.441090 14 H 3.466604 3.759626 3.048401 4.020455 3.371137 15 H 2.705293 4.441090 4.020455 3.048401 2.559023 16 H 3.376395 4.954517 3.725307 2.429890 3.759626 11 12 13 14 15 11 H 0.000000 12 H 2.974475 0.000000 13 H 4.954517 3.759626 0.000000 14 H 4.441090 2.559023 1.805272 0.000000 15 H 3.759626 3.371137 2.974475 2.194530 0.000000 16 H 4.249974 4.441090 2.546558 2.974475 1.805272 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 1.205518 1.070555 0.179637 2 6 0 0.000000 1.387214 -0.416785 3 6 0 -1.205518 1.070555 0.179637 4 6 0 -1.205518 -1.070555 0.179637 5 6 0 0.000000 -1.387214 -0.416785 6 6 0 1.205518 -1.070555 0.179637 7 1 0 2.124987 1.273279 -0.336779 8 1 0 0.000000 1.565554 -1.478432 9 1 0 0.000000 -1.565554 -1.478432 10 1 0 1.279512 -1.097265 1.248527 11 1 0 2.124987 -1.273279 -0.336779 12 1 0 1.279512 1.097265 1.248527 13 1 0 -2.124987 1.273279 -0.336779 14 1 0 -1.279512 1.097265 1.248527 15 1 0 -1.279512 -1.097265 1.248527 16 1 0 -2.124987 -1.273279 -0.336779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358082 3.7606566 2.3828840 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8854639421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602763217 A.U. after 8 cycles Convg = 0.6426D-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 -0.002141997 0.000658338 0.001136586 2 6 0.001453735 0.000338817 -0.001155527 3 6 -0.002116575 0.000675431 0.001173581 4 6 -0.002043578 0.001148077 0.000905039 5 6 0.001173933 -0.001472869 -0.000126188 6 6 -0.002069001 0.001130984 0.000868044 7 1 -0.000131861 0.000306063 0.000071238 8 1 0.000146070 -0.000400489 0.000084663 9 1 0.000243789 0.000232233 -0.000274828 10 1 0.001674969 -0.000620996 -0.000536850 11 1 -0.000188108 -0.000058130 0.000278160 12 1 0.001688109 -0.000535913 -0.000585191 13 1 -0.000231359 0.000239164 -0.000073553 14 1 0.001421310 -0.000715299 -0.000973442 15 1 0.001408169 -0.000800382 -0.000925101 16 1 -0.000287606 -0.000125028 0.000133369 ------------------------------------------------------------------- Cartesian Forces: Max 0.002141997 RMS 0.000991002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001826386 RMS 0.000457035 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 --- 0.00574 0.01389 0.01735 0.01930 0.02667 Eigenvalues --- 0.03960 0.04041 0.05224 0.05296 0.05301 Eigenvalues --- 0.06177 0.06258 0.06381 0.06547 0.06690 Eigenvalues --- 0.07628 0.07843 0.08178 0.08271 0.08656 Eigenvalues --- 0.09793 0.10228 0.14978 0.14999 0.15868 Eigenvalues --- 0.16890 0.19200 0.25591 0.34381 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34618 0.36112 0.38058 0.38101 0.40056 Eigenvalues --- 0.41661 0.456251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00299 0.00000 0.00000 -0.00299 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00299 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00299 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01061 0.00913 -0.00116 0.00000 A5 A6 A7 A8 A9 1 0.00423 -0.00423 -0.00863 0.01061 -0.00913 A10 A11 A12 A13 A14 1 -0.00989 0.01322 0.00116 0.00863 -0.01322 A15 A16 A17 A18 A19 1 0.00989 0.00913 -0.01061 -0.00116 0.00000 A20 A21 A22 A23 A24 1 0.00423 -0.00423 -0.00913 0.01061 0.00116 A25 A26 A27 A28 A29 1 0.00863 0.00989 -0.01322 -0.00863 0.01322 A30 D1 D2 D3 D4 1 -0.00989 -0.08406 -0.08321 -0.08988 -0.08903 D5 D6 D7 D8 D9 1 -0.09743 -0.08406 -0.08988 -0.09659 -0.08321 D10 D11 D12 D13 D14 1 -0.08903 0.20357 0.21071 0.20772 0.20772 D15 D16 D17 D18 D19 1 0.21487 0.21188 0.21071 0.21785 0.21487 D20 D21 D22 D23 D24 1 -0.09743 -0.09659 -0.08988 -0.08903 -0.08406 D25 D26 D27 D28 D29 1 -0.08321 -0.08988 -0.08406 -0.08903 -0.08321 D30 D31 D32 D33 D34 1 -0.09743 -0.09659 0.20357 0.21071 0.20772 D35 D36 D37 D38 D39 1 0.20772 0.21487 0.21188 0.21071 0.21785 D40 D41 D42 1 0.21487 -0.09743 -0.09659 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05217 0.00299 0.00000 0.00574 2 R2 0.00454 0.00000 0.00000 0.01389 3 R3 0.00340 0.00000 -0.00020 0.01735 4 R4 -0.05217 -0.00299 0.00000 0.01930 5 R5 0.00000 0.00000 0.00015 0.02667 6 R6 0.58385 0.00000 0.00000 0.03960 7 R7 -0.00454 0.00000 0.00000 0.04041 8 R8 -0.00340 0.00000 0.00000 0.05224 9 R9 -0.05217 0.00299 0.00000 0.05296 10 R10 -0.00340 0.00000 0.00066 0.05301 11 R11 -0.00454 0.00000 -0.00015 0.06177 12 R12 0.05217 -0.00299 0.00000 0.06258 13 R13 0.00000 0.00000 0.00000 0.06381 14 R14 0.00340 0.00000 0.00000 0.06547 15 R15 0.00454 0.00000 0.00000 0.06690 16 R16 -0.58385 0.00000 0.00007 0.07628 17 A1 -0.04386 -0.01061 0.00000 0.07843 18 A2 -0.01399 0.00913 0.00000 0.08178 19 A3 -0.02027 -0.00116 0.00000 0.08271 20 A4 0.00000 0.00000 0.00000 0.08656 21 A5 -0.00786 0.00423 0.00000 0.09793 22 A6 0.00786 -0.00423 -0.00011 0.10228 23 A7 -0.11015 -0.00863 0.00000 0.14978 24 A8 0.04386 0.01061 0.00000 0.14999 25 A9 0.01399 -0.00913 0.00000 0.15868 26 A10 -0.04182 -0.00989 0.00040 0.16890 27 A11 0.00097 0.01322 0.00000 0.19200 28 A12 0.02027 0.00116 0.00086 0.25591 29 A13 -0.11015 0.00863 -0.00096 0.34381 30 A14 0.00097 -0.01322 0.00000 0.34444 31 A15 -0.04182 0.00989 0.00000 0.34444 32 A16 0.01399 0.00913 0.00000 0.34444 33 A17 0.04386 -0.01061 0.00000 0.34451 34 A18 0.02027 -0.00116 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00786 0.00423 0.00000 0.34618 37 A21 -0.00786 -0.00423 0.00203 0.36112 38 A22 -0.01399 -0.00913 -0.00285 0.38058 39 A23 -0.04386 0.01061 0.00000 0.38101 40 A24 -0.02027 0.00116 0.00000 0.40056 41 A25 0.11015 0.00863 0.00000 0.41661 42 A26 0.04182 0.00989 -0.00194 0.45625 43 A27 -0.00097 -0.01322 0.000001000.00000 44 A28 0.11015 -0.00863 0.000001000.00000 45 A29 -0.00097 0.01322 0.000001000.00000 46 A30 0.04182 -0.00989 0.000001000.00000 47 D1 0.16472 -0.08406 0.000001000.00000 48 D2 0.16315 -0.08321 0.000001000.00000 49 D3 -0.00435 -0.08988 0.000001000.00000 50 D4 -0.00592 -0.08903 0.000001000.00000 51 D5 0.05599 -0.09743 0.000001000.00000 52 D6 0.16472 -0.08406 0.000001000.00000 53 D7 -0.00435 -0.08988 0.000001000.00000 54 D8 0.05442 -0.09659 0.000001000.00000 55 D9 0.16315 -0.08321 0.000001000.00000 56 D10 -0.00592 -0.08903 0.000001000.00000 57 D11 0.00000 0.20357 0.000001000.00000 58 D12 -0.00349 0.21071 0.000001000.00000 59 D13 0.01254 0.20772 0.000001000.00000 60 D14 -0.01254 0.20772 0.000001000.00000 61 D15 -0.01603 0.21487 0.000001000.00000 62 D16 0.00000 0.21188 0.000001000.00000 63 D17 0.00349 0.21071 0.000001000.00000 64 D18 0.00000 0.21785 0.000001000.00000 65 D19 0.01603 0.21487 0.000001000.00000 66 D20 -0.05599 -0.09743 0.000001000.00000 67 D21 -0.05442 -0.09659 0.000001000.00000 68 D22 0.00435 -0.08988 0.000001000.00000 69 D23 0.00592 -0.08903 0.000001000.00000 70 D24 -0.16472 -0.08406 0.000001000.00000 71 D25 -0.16315 -0.08321 0.000001000.00000 72 D26 0.00435 -0.08988 0.000001000.00000 73 D27 -0.16472 -0.08406 0.000001000.00000 74 D28 0.00592 -0.08903 0.000001000.00000 75 D29 -0.16315 -0.08321 0.000001000.00000 76 D30 0.05599 -0.09743 0.000001000.00000 77 D31 0.05442 -0.09659 0.000001000.00000 78 D32 0.00000 0.20357 0.000001000.00000 79 D33 -0.00349 0.21071 0.000001000.00000 80 D34 0.01254 0.20772 0.000001000.00000 81 D35 -0.01254 0.20772 0.000001000.00000 82 D36 -0.01603 0.21487 0.000001000.00000 83 D37 0.00000 0.21188 0.000001000.00000 84 D38 0.00349 0.21071 0.000001000.00000 85 D39 0.00000 0.21785 0.000001000.00000 86 D40 0.01603 0.21487 0.000001000.00000 87 D41 -0.05599 -0.09743 0.000001000.00000 88 D42 -0.05442 -0.09659 0.000001000.00000 RFO step: Lambda0=5.741620793D-03 Lambda=-5.94566436D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178891 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61115 -0.00059 0.00000 -0.00103 -0.00081 2.61034 R2 2.02933 0.00008 0.00000 -0.00005 -0.00005 2.02928 R3 2.02537 0.00183 0.00000 0.00466 0.00290 2.02827 R4 2.61115 -0.00059 0.00000 -0.00100 -0.00081 2.61034 R5 2.03433 -0.00029 0.00000 -0.00017 -0.00017 2.03416 R6 4.04611 0.00033 0.00000 0.00363 0.00339 4.04950 R7 2.02933 0.00008 0.00000 -0.00005 -0.00005 2.02928 R8 2.02537 0.00183 0.00000 0.00466 0.00290 2.02827 R9 2.61115 -0.00059 0.00000 -0.00103 -0.00081 2.61034 R10 2.02537 0.00183 0.00000 0.00466 0.00290 2.02827 R11 2.02933 0.00008 0.00000 -0.00005 -0.00005 2.02928 R12 2.61115 -0.00059 0.00000 -0.00100 -0.00081 2.61034 R13 2.03433 -0.00029 0.00000 -0.00017 -0.00017 2.03416 R14 2.02537 0.00183 0.00000 0.00466 0.00290 2.02827 R15 2.02933 0.00008 0.00000 -0.00005 -0.00005 2.02928 R16 4.04611 0.00033 0.00000 0.00363 0.00339 4.04950 A1 2.08998 -0.00013 0.00000 -0.00049 -0.00044 2.08954 A2 2.07715 -0.00017 0.00000 -0.00222 -0.00116 2.07600 A3 1.99959 0.00022 0.00000 0.00338 0.00183 2.00142 A4 2.12039 0.00056 0.00000 0.00234 0.00168 2.12207 A5 2.05289 -0.00032 0.00000 -0.00170 -0.00133 2.05156 A6 2.05289 -0.00032 0.00000 -0.00166 -0.00133 2.05156 A7 1.80202 0.00004 0.00000 0.00001 0.00000 1.80202 A8 2.08998 -0.00013 0.00000 -0.00059 -0.00044 2.08954 A9 2.07715 -0.00017 0.00000 -0.00212 -0.00116 2.07600 A10 1.76071 0.00026 0.00000 0.00058 0.00080 1.76152 A11 1.59572 -0.00012 0.00000 -0.00177 -0.00120 1.59452 A12 1.99959 0.00022 0.00000 0.00336 0.00183 2.00142 A13 1.80202 0.00004 0.00000 -0.00007 0.00000 1.80202 A14 1.59572 -0.00012 0.00000 -0.00164 -0.00120 1.59452 A15 1.76071 0.00026 0.00000 0.00048 0.00080 1.76152 A16 2.07715 -0.00017 0.00000 -0.00222 -0.00116 2.07600 A17 2.08998 -0.00013 0.00000 -0.00049 -0.00044 2.08954 A18 1.99959 0.00022 0.00000 0.00338 0.00183 2.00142 A19 2.12039 0.00056 0.00000 0.00234 0.00168 2.12207 A20 2.05289 -0.00032 0.00000 -0.00170 -0.00133 2.05156 A21 2.05289 -0.00032 0.00000 -0.00166 -0.00133 2.05156 A22 2.07715 -0.00017 0.00000 -0.00212 -0.00116 2.07600 A23 2.08998 -0.00013 0.00000 -0.00059 -0.00044 2.08954 A24 1.99959 0.00022 0.00000 0.00336 0.00183 2.00142 A25 1.80202 0.00004 0.00000 -0.00007 0.00000 1.80202 A26 1.76071 0.00026 0.00000 0.00048 0.00080 1.76152 A27 1.59572 -0.00012 0.00000 -0.00164 -0.00120 1.59452 A28 1.80202 0.00004 0.00000 0.00001 0.00000 1.80202 A29 1.59572 -0.00012 0.00000 -0.00177 -0.00120 1.59452 A30 1.76071 0.00026 0.00000 0.00058 0.00080 1.76152 D1 3.07385 -0.00010 0.00000 -0.00040 -0.00012 3.07373 D2 0.29710 0.00022 0.00000 0.00311 0.00319 0.30029 D3 -0.59432 -0.00022 0.00000 0.00200 0.00090 -0.59342 D4 2.91212 0.00010 0.00000 0.00551 0.00420 2.91632 D5 -1.13701 0.00040 0.00000 0.00170 0.00091 -1.13610 D6 -3.07385 0.00010 0.00000 0.00124 0.00012 -3.07373 D7 0.59432 0.00022 0.00000 -0.00110 -0.00090 0.59342 D8 1.63974 0.00007 0.00000 -0.00183 -0.00240 1.63734 D9 -0.29710 -0.00022 0.00000 -0.00228 -0.00319 -0.30029 D10 -2.91212 -0.00010 0.00000 -0.00462 -0.00420 -2.91632 D11 0.00000 0.00000 0.00000 -0.00102 0.00000 0.00000 D12 2.09934 -0.00021 0.00000 -0.00381 -0.00155 2.09780 D13 -2.17042 0.00002 0.00000 -0.00066 0.00015 -2.17027 D14 2.17042 -0.00002 0.00000 -0.00143 -0.00015 2.17027 D15 -2.01342 -0.00022 0.00000 -0.00421 -0.00170 -2.01512 D16 0.00000 0.00000 0.00000 -0.00106 0.00000 0.00000 D17 -2.09934 0.00021 0.00000 0.00170 0.00155 -2.09780 D18 0.00000 0.00000 0.00000 -0.00109 0.00000 0.00000 D19 2.01342 0.00022 0.00000 0.00206 0.00170 2.01512 D20 1.13701 -0.00040 0.00000 -0.00072 -0.00091 1.13610 D21 -1.63974 -0.00007 0.00000 0.00280 0.00240 -1.63734 D22 -0.59432 -0.00022 0.00000 0.00200 0.00090 -0.59342 D23 2.91212 0.00010 0.00000 0.00551 0.00420 2.91632 D24 3.07385 -0.00010 0.00000 -0.00040 -0.00012 3.07373 D25 0.29710 0.00022 0.00000 0.00311 0.00319 0.30029 D26 0.59432 0.00022 0.00000 -0.00110 -0.00090 0.59342 D27 -3.07385 0.00010 0.00000 0.00124 0.00012 -3.07373 D28 -2.91212 -0.00010 0.00000 -0.00462 -0.00420 -2.91632 D29 -0.29710 -0.00022 0.00000 -0.00228 -0.00319 -0.30029 D30 1.13701 -0.00040 0.00000 -0.00072 -0.00091 1.13610 D31 -1.63974 -0.00007 0.00000 0.00280 0.00240 -1.63734 D32 0.00000 0.00000 0.00000 -0.00102 0.00000 0.00000 D33 -2.09934 0.00021 0.00000 0.00170 0.00155 -2.09780 D34 2.17042 -0.00002 0.00000 -0.00143 -0.00015 2.17027 D35 -2.17042 0.00002 0.00000 -0.00066 0.00015 -2.17027 D36 2.01342 0.00022 0.00000 0.00206 0.00170 2.01512 D37 0.00000 0.00000 0.00000 -0.00106 0.00000 0.00000 D38 2.09934 -0.00021 0.00000 -0.00381 -0.00155 2.09780 D39 0.00000 0.00000 0.00000 -0.00109 0.00000 0.00000 D40 -2.01342 -0.00022 0.00000 -0.00421 -0.00170 -2.01512 D41 -1.13701 0.00040 0.00000 0.00170 0.00091 -1.13610 D42 1.63974 0.00007 0.00000 -0.00183 -0.00240 1.63734 Item Value Threshold Converged? Maximum Force 0.001826 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.003966 0.001800 NO RMS Displacement 0.001295 0.001200 NO Predicted change in Energy=-2.601618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080726 -0.580891 0.228097 2 6 0 0.100903 0.336175 1.244997 3 6 0 1.195583 0.277252 2.085405 4 6 0 0.910389 -1.569349 3.134581 5 6 0 -0.268551 -2.055994 2.604147 6 6 0 -0.365920 -2.427492 1.277274 7 1 0 -0.973399 -0.545331 -0.367741 8 1 0 -0.765568 0.871768 1.592957 9 1 0 -1.181829 -1.823481 3.124307 10 1 0 0.488827 -2.862714 0.795616 11 1 0 -1.312777 -2.742766 0.880768 12 1 0 0.780800 -0.972225 -0.278496 13 1 0 1.275442 0.966707 2.904812 14 1 0 2.134872 -0.061797 1.691974 15 1 0 1.842900 -1.952286 2.766086 16 1 0 0.936064 -1.230728 4.153322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.411423 1.381334 0.000000 4 C 3.225989 2.803002 2.142905 0.000000 5 C 2.803002 2.776015 2.803002 1.381334 0.000000 6 C 2.142905 2.803002 3.225989 2.411423 1.381334 7 H 1.073850 2.128873 3.376248 4.106523 3.407497 8 H 2.107621 1.076432 2.107621 3.338336 3.137088 9 H 3.338336 3.137088 3.338336 2.107621 1.076432 10 H 2.419336 3.253509 3.467340 2.705784 2.120189 11 H 2.572477 3.407497 4.106523 3.376248 2.128873 12 H 1.073315 2.120189 2.705784 3.467340 3.253509 13 H 3.376248 2.128873 1.073850 2.572477 3.407497 14 H 2.705784 2.120189 1.073315 2.419336 3.253509 15 H 3.467340 3.253509 2.419336 1.073315 2.120189 16 H 4.106523 3.407497 2.572477 1.073850 2.128873 6 7 8 9 10 6 C 0.000000 7 H 2.572477 0.000000 8 H 3.338336 2.428106 0.000000 9 H 2.107621 3.724447 3.127726 0.000000 10 H 1.073315 2.976873 4.019405 3.048590 0.000000 11 H 1.073850 2.550034 3.724447 2.428106 1.807600 12 H 2.419336 1.807600 3.048590 4.019405 2.193835 13 H 4.106523 4.248900 2.428106 3.724447 4.442064 14 H 3.467340 3.759998 3.048590 4.019405 3.370171 15 H 2.705784 4.442064 4.019405 3.048590 2.558348 16 H 3.376248 4.955384 3.724447 2.428106 3.759998 11 12 13 14 15 11 H 0.000000 12 H 2.976873 0.000000 13 H 4.955384 3.759998 0.000000 14 H 4.442064 2.558348 1.807600 0.000000 15 H 3.759998 3.370171 2.976873 2.193835 0.000000 16 H 4.248900 4.442064 2.550034 2.976873 1.807600 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 1.205712 1.071453 0.179187 2 6 0 0.000000 1.388008 -0.415906 3 6 0 -1.205712 1.071453 0.179187 4 6 0 -1.205712 -1.071453 0.179187 5 6 0 0.000000 -1.388008 -0.415906 6 6 0 1.205712 -1.071453 0.179187 7 1 0 2.124450 1.275017 -0.338149 8 1 0 0.000000 1.563863 -1.477876 9 1 0 0.000000 -1.563863 -1.477876 10 1 0 1.279174 -1.096918 1.249682 11 1 0 2.124450 -1.275017 -0.338149 12 1 0 1.279174 1.096918 1.249682 13 1 0 -2.124450 1.275017 -0.338149 14 1 0 -1.279174 1.096918 1.249682 15 1 0 -1.279174 -1.096918 1.249682 16 1 0 -2.124450 -1.275017 -0.338149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359506 3.7568556 2.3810987 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8407665185 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602790957 A.U. after 8 cycles Convg = 0.4324D-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 -0.000980464 -0.000007595 0.000532051 2 6 0.000774451 0.000284420 -0.000663601 3 6 -0.000862068 0.000072010 0.000704343 4 6 -0.000756256 0.000757131 0.000315080 5 6 0.000595298 -0.000875577 -0.000004530 6 6 -0.000874652 0.000677526 0.000142788 7 1 -0.000053038 0.000154861 -0.000000873 8 1 0.000094172 -0.000135796 -0.000001971 9 1 0.000121726 0.000042618 -0.000103339 10 1 0.000595179 -0.000298830 -0.000138263 11 1 -0.000086793 -0.000063702 0.000123307 12 1 0.000624620 -0.000108207 -0.000246568 13 1 -0.000080947 0.000136095 -0.000041487 14 1 0.000516457 -0.000180932 -0.000403967 15 1 0.000487017 -0.000371554 -0.000295662 16 1 -0.000114702 -0.000082467 0.000082693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980464 RMS 0.000438565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000657198 RMS 0.000185529 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 --- 0.00574 0.01390 0.01619 0.01932 0.03301 Eigenvalues --- 0.03960 0.04036 0.05224 0.05302 0.05414 Eigenvalues --- 0.06109 0.06263 0.06384 0.06548 0.06690 Eigenvalues --- 0.07474 0.07841 0.08176 0.08272 0.08661 Eigenvalues --- 0.09792 0.10210 0.14445 0.14965 0.14987 Eigenvalues --- 0.15865 0.19213 0.21749 0.34409 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34618 0.35928 0.37410 0.38107 0.40064 Eigenvalues --- 0.41661 0.444141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00298 0.00000 0.00000 -0.00298 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00298 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00298 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01059 0.00913 -0.00116 0.00000 A5 A6 A7 A8 A9 1 0.00426 -0.00426 -0.00861 0.01059 -0.00913 A10 A11 A12 A13 A14 1 -0.00989 0.01322 0.00116 0.00861 -0.01322 A15 A16 A17 A18 A19 1 0.00989 0.00913 -0.01059 -0.00116 0.00000 A20 A21 A22 A23 A24 1 0.00426 -0.00426 -0.00913 0.01059 0.00116 A25 A26 A27 A28 A29 1 0.00861 0.00989 -0.01322 -0.00861 0.01322 A30 D1 D2 D3 D4 1 -0.00989 -0.08404 -0.08318 -0.08981 -0.08895 D5 D6 D7 D8 D9 1 -0.09739 -0.08404 -0.08981 -0.09653 -0.08318 D10 D11 D12 D13 D14 1 -0.08895 0.20362 0.21075 0.20775 0.20775 D15 D16 D17 D18 D19 1 0.21489 0.21189 0.21075 0.21788 0.21489 D20 D21 D22 D23 D24 1 -0.09739 -0.09653 -0.08981 -0.08895 -0.08404 D25 D26 D27 D28 D29 1 -0.08318 -0.08981 -0.08404 -0.08895 -0.08318 D30 D31 D32 D33 D34 1 -0.09739 -0.09653 0.20362 0.21075 0.20775 D35 D36 D37 D38 D39 1 0.20775 0.21489 0.21189 0.21075 0.21788 D40 D41 D42 1 0.21489 -0.09739 -0.09653 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05216 0.00298 0.00000 0.00574 2 R2 0.00454 0.00000 0.00000 0.01390 3 R3 0.00340 0.00000 0.00013 0.01619 4 R4 -0.05216 -0.00298 0.00000 0.01932 5 R5 0.00000 0.00000 -0.00009 0.03301 6 R6 0.58392 0.00000 0.00000 0.03960 7 R7 -0.00454 0.00000 0.00000 0.04036 8 R8 -0.00340 0.00000 0.00000 0.05224 9 R9 -0.05216 0.00298 0.00000 0.05302 10 R10 -0.00340 0.00000 0.00033 0.05414 11 R11 -0.00454 0.00000 -0.00017 0.06109 12 R12 0.05216 -0.00298 0.00000 0.06263 13 R13 0.00000 0.00000 0.00000 0.06384 14 R14 0.00340 0.00000 0.00000 0.06548 15 R15 0.00454 0.00000 0.00000 0.06690 16 R16 -0.58392 0.00000 -0.00007 0.07474 17 A1 -0.04393 -0.01059 0.00000 0.07841 18 A2 -0.01389 0.00913 0.00000 0.08176 19 A3 -0.02026 -0.00116 0.00000 0.08272 20 A4 0.00000 0.00000 0.00000 0.08661 21 A5 -0.00781 0.00426 0.00000 0.09792 22 A6 0.00781 -0.00426 -0.00006 0.10210 23 A7 -0.11020 -0.00861 0.00059 0.14445 24 A8 0.04393 0.01059 0.00000 0.14965 25 A9 0.01389 -0.00913 0.00000 0.14987 26 A10 -0.04190 -0.00989 0.00000 0.15865 27 A11 0.00093 0.01322 0.00000 0.19213 28 A12 0.02026 0.00116 0.00068 0.21749 29 A13 -0.11020 0.00861 -0.00027 0.34409 30 A14 0.00093 -0.01322 0.00000 0.34444 31 A15 -0.04190 0.00989 0.00000 0.34444 32 A16 0.01389 0.00913 0.00000 0.34444 33 A17 0.04393 -0.01059 0.00000 0.34451 34 A18 0.02026 -0.00116 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00781 0.00426 0.00000 0.34618 37 A21 -0.00781 -0.00426 0.00018 0.35928 38 A22 -0.01389 -0.00913 0.00131 0.37410 39 A23 -0.04393 0.01059 0.00000 0.38107 40 A24 -0.02026 0.00116 0.00000 0.40064 41 A25 0.11020 0.00861 0.00000 0.41661 42 A26 0.04190 0.00989 -0.00048 0.44414 43 A27 -0.00093 -0.01322 0.000001000.00000 44 A28 0.11020 -0.00861 0.000001000.00000 45 A29 -0.00093 0.01322 0.000001000.00000 46 A30 0.04190 -0.00989 0.000001000.00000 47 D1 0.16467 -0.08404 0.000001000.00000 48 D2 0.16310 -0.08318 0.000001000.00000 49 D3 -0.00435 -0.08981 0.000001000.00000 50 D4 -0.00592 -0.08895 0.000001000.00000 51 D5 0.05588 -0.09739 0.000001000.00000 52 D6 0.16467 -0.08404 0.000001000.00000 53 D7 -0.00435 -0.08981 0.000001000.00000 54 D8 0.05431 -0.09653 0.000001000.00000 55 D9 0.16310 -0.08318 0.000001000.00000 56 D10 -0.00592 -0.08895 0.000001000.00000 57 D11 0.00000 0.20362 0.000001000.00000 58 D12 -0.00340 0.21075 0.000001000.00000 59 D13 0.01263 0.20775 0.000001000.00000 60 D14 -0.01263 0.20775 0.000001000.00000 61 D15 -0.01603 0.21489 0.000001000.00000 62 D16 0.00000 0.21189 0.000001000.00000 63 D17 0.00340 0.21075 0.000001000.00000 64 D18 0.00000 0.21788 0.000001000.00000 65 D19 0.01603 0.21489 0.000001000.00000 66 D20 -0.05588 -0.09739 0.000001000.00000 67 D21 -0.05431 -0.09653 0.000001000.00000 68 D22 0.00435 -0.08981 0.000001000.00000 69 D23 0.00592 -0.08895 0.000001000.00000 70 D24 -0.16467 -0.08404 0.000001000.00000 71 D25 -0.16310 -0.08318 0.000001000.00000 72 D26 0.00435 -0.08981 0.000001000.00000 73 D27 -0.16467 -0.08404 0.000001000.00000 74 D28 0.00592 -0.08895 0.000001000.00000 75 D29 -0.16310 -0.08318 0.000001000.00000 76 D30 0.05588 -0.09739 0.000001000.00000 77 D31 0.05431 -0.09653 0.000001000.00000 78 D32 0.00000 0.20362 0.000001000.00000 79 D33 -0.00340 0.21075 0.000001000.00000 80 D34 0.01263 0.20775 0.000001000.00000 81 D35 -0.01263 0.20775 0.000001000.00000 82 D36 -0.01603 0.21489 0.000001000.00000 83 D37 0.00000 0.21189 0.000001000.00000 84 D38 0.00340 0.21075 0.000001000.00000 85 D39 0.00000 0.21788 0.000001000.00000 86 D40 0.01603 0.21489 0.000001000.00000 87 D41 -0.05588 -0.09739 0.000001000.00000 88 D42 -0.05431 -0.09653 0.000001000.00000 RFO step: Lambda0=5.737331626D-03 Lambda=-1.37568389D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151331 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 -0.00015 0.00000 0.00006 0.00048 2.61083 R2 2.02928 0.00005 0.00000 0.00006 0.00006 2.02934 R3 2.02827 0.00066 0.00000 0.00161 -0.00174 2.02653 R4 2.61034 -0.00015 0.00000 0.00012 0.00048 2.61083 R5 2.03416 -0.00014 0.00000 0.00001 0.00001 2.03418 R6 4.04950 0.00012 0.00000 -0.00101 -0.00147 4.04804 R7 2.02928 0.00005 0.00000 0.00006 0.00006 2.02934 R8 2.02827 0.00066 0.00000 0.00161 -0.00174 2.02653 R9 2.61034 -0.00015 0.00000 0.00006 0.00048 2.61083 R10 2.02827 0.00066 0.00000 0.00161 -0.00174 2.02653 R11 2.02928 0.00005 0.00000 0.00006 0.00006 2.02934 R12 2.61034 -0.00015 0.00000 0.00012 0.00048 2.61083 R13 2.03416 -0.00014 0.00000 0.00001 0.00001 2.03418 R14 2.02827 0.00066 0.00000 0.00161 -0.00174 2.02653 R15 2.02928 0.00005 0.00000 0.00006 0.00006 2.02934 R16 4.04950 0.00012 0.00000 -0.00101 -0.00147 4.04804 A1 2.08954 -0.00006 0.00000 -0.00031 -0.00022 2.08933 A2 2.07600 -0.00009 0.00000 -0.00163 0.00038 2.07638 A3 2.00142 0.00008 0.00000 0.00137 -0.00159 1.99983 A4 2.12207 0.00035 0.00000 0.00141 0.00015 2.12222 A5 2.05156 -0.00020 0.00000 -0.00130 -0.00059 2.05097 A6 2.05156 -0.00020 0.00000 -0.00122 -0.00059 2.05097 A7 1.80202 0.00002 0.00000 0.00089 0.00086 1.80288 A8 2.08954 -0.00006 0.00000 -0.00051 -0.00022 2.08933 A9 2.07600 -0.00009 0.00000 -0.00146 0.00038 2.07638 A10 1.76152 0.00016 0.00000 0.00096 0.00138 1.76290 A11 1.59452 -0.00003 0.00000 -0.00062 0.00048 1.59500 A12 2.00142 0.00008 0.00000 0.00135 -0.00159 1.99983 A13 1.80202 0.00002 0.00000 0.00072 0.00086 1.80288 A14 1.59452 -0.00003 0.00000 -0.00036 0.00048 1.59500 A15 1.76152 0.00016 0.00000 0.00077 0.00138 1.76290 A16 2.07600 -0.00009 0.00000 -0.00163 0.00038 2.07638 A17 2.08954 -0.00006 0.00000 -0.00031 -0.00022 2.08933 A18 2.00142 0.00008 0.00000 0.00137 -0.00159 1.99983 A19 2.12207 0.00035 0.00000 0.00141 0.00015 2.12222 A20 2.05156 -0.00020 0.00000 -0.00130 -0.00059 2.05097 A21 2.05156 -0.00020 0.00000 -0.00122 -0.00059 2.05097 A22 2.07600 -0.00009 0.00000 -0.00146 0.00038 2.07638 A23 2.08954 -0.00006 0.00000 -0.00051 -0.00022 2.08933 A24 2.00142 0.00008 0.00000 0.00135 -0.00159 1.99983 A25 1.80202 0.00002 0.00000 0.00072 0.00086 1.80288 A26 1.76152 0.00016 0.00000 0.00077 0.00138 1.76290 A27 1.59452 -0.00003 0.00000 -0.00036 0.00048 1.59500 A28 1.80202 0.00002 0.00000 0.00089 0.00086 1.80288 A29 1.59452 -0.00003 0.00000 -0.00062 0.00048 1.59500 A30 1.76152 0.00016 0.00000 0.00096 0.00138 1.76290 D1 3.07373 -0.00006 0.00000 -0.00019 0.00035 3.07408 D2 0.30029 0.00012 0.00000 0.00349 0.00363 0.30391 D3 -0.59342 -0.00019 0.00000 -0.00098 -0.00308 -0.59650 D4 2.91632 -0.00001 0.00000 0.00270 0.00019 2.91651 D5 -1.13610 0.00024 0.00000 0.00338 0.00187 -1.13423 D6 -3.07373 0.00006 0.00000 0.00180 -0.00035 -3.07408 D7 0.59342 0.00019 0.00000 0.00270 0.00308 0.59650 D8 1.63734 0.00007 0.00000 -0.00032 -0.00140 1.63594 D9 -0.30029 -0.00012 0.00000 -0.00190 -0.00363 -0.30391 D10 -2.91632 0.00001 0.00000 -0.00100 -0.00019 -2.91651 D11 0.00000 0.00000 0.00000 -0.00194 0.00000 0.00000 D12 2.09780 -0.00010 0.00000 -0.00363 0.00068 2.09848 D13 -2.17027 -0.00001 0.00000 -0.00222 -0.00068 -2.17095 D14 2.17027 0.00001 0.00000 -0.00175 0.00068 2.17095 D15 -2.01512 -0.00009 0.00000 -0.00344 0.00136 -2.01376 D16 0.00000 0.00000 0.00000 -0.00202 0.00000 0.00000 D17 -2.09780 0.00010 0.00000 -0.00040 -0.00068 -2.09848 D18 0.00000 0.00000 0.00000 -0.00208 0.00000 0.00000 D19 2.01512 0.00009 0.00000 -0.00067 -0.00136 2.01376 D20 1.13610 -0.00024 0.00000 -0.00152 -0.00187 1.13423 D21 -1.63734 -0.00007 0.00000 0.00216 0.00140 -1.63594 D22 -0.59342 -0.00019 0.00000 -0.00098 -0.00308 -0.59650 D23 2.91632 -0.00001 0.00000 0.00270 0.00019 2.91651 D24 3.07373 -0.00006 0.00000 -0.00019 0.00035 3.07408 D25 0.30029 0.00012 0.00000 0.00349 0.00363 0.30391 D26 0.59342 0.00019 0.00000 0.00270 0.00308 0.59650 D27 -3.07373 0.00006 0.00000 0.00180 -0.00035 -3.07408 D28 -2.91632 0.00001 0.00000 -0.00100 -0.00019 -2.91651 D29 -0.30029 -0.00012 0.00000 -0.00190 -0.00363 -0.30391 D30 1.13610 -0.00024 0.00000 -0.00152 -0.00187 1.13423 D31 -1.63734 -0.00007 0.00000 0.00216 0.00140 -1.63594 D32 0.00000 0.00000 0.00000 -0.00194 0.00000 0.00000 D33 -2.09780 0.00010 0.00000 -0.00040 -0.00068 -2.09848 D34 2.17027 0.00001 0.00000 -0.00175 0.00068 2.17095 D35 -2.17027 -0.00001 0.00000 -0.00222 -0.00068 -2.17095 D36 2.01512 0.00009 0.00000 -0.00067 -0.00136 2.01376 D37 0.00000 0.00000 0.00000 -0.00202 0.00000 0.00000 D38 2.09780 -0.00010 0.00000 -0.00363 0.00068 2.09848 D39 0.00000 0.00000 0.00000 -0.00208 0.00000 0.00000 D40 -2.01512 -0.00009 0.00000 -0.00344 0.00136 -2.01376 D41 -1.13610 0.00024 0.00000 0.00338 0.00187 -1.13423 D42 1.63734 0.00007 0.00000 -0.00032 -0.00140 1.63594 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.002615 0.001800 NO RMS Displacement 0.001007 0.001200 YES Predicted change in Energy= 7.149572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080481 -0.581514 0.227859 2 6 0 0.101966 0.336474 1.244128 3 6 0 1.196120 0.276825 2.085591 4 6 0 0.911029 -1.569107 3.134388 5 6 0 -0.267707 -2.057116 2.604086 6 6 0 -0.365572 -2.427446 1.276656 7 1 0 -0.972648 -0.544752 -0.368719 8 1 0 -0.764783 0.871262 1.592651 9 1 0 -1.180997 -1.823673 3.123823 10 1 0 0.487623 -2.863148 0.794736 11 1 0 -1.312313 -2.744044 0.880845 12 1 0 0.779623 -0.972482 -0.279478 13 1 0 1.276352 0.967392 2.904065 14 1 0 2.135251 -0.061007 1.693257 15 1 0 1.843252 -1.951673 2.767470 16 1 0 0.936687 -1.231900 4.153629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381590 0.000000 3 C 2.411975 1.381590 0.000000 4 C 3.225886 2.803374 2.142129 0.000000 5 C 2.803374 2.777664 2.803374 1.381590 0.000000 6 C 2.142129 2.803374 3.225886 2.411975 1.381590 7 H 1.073880 2.128997 3.376712 4.107225 3.409069 8 H 2.107484 1.076439 2.107484 3.337769 3.137751 9 H 3.337769 3.137751 3.337769 2.107484 1.076439 10 H 2.418665 3.253962 3.468098 2.706989 2.119896 11 H 2.573001 3.409069 4.107225 3.376712 2.128997 12 H 1.072392 2.119896 2.706989 3.468098 3.253962 13 H 3.376712 2.128997 1.073880 2.573001 3.409069 14 H 2.706989 2.119896 1.072392 2.418665 3.253962 15 H 3.468098 3.253962 2.418665 1.072392 2.119896 16 H 4.107225 3.409069 2.573001 1.073880 2.128997 6 7 8 9 10 6 C 0.000000 7 H 2.573001 0.000000 8 H 3.337769 2.428019 0.000000 9 H 2.107484 3.725171 3.127363 0.000000 10 H 1.072392 2.976739 4.018832 3.047860 0.000000 11 H 1.073880 2.552188 3.725171 2.428019 1.805926 12 H 2.418665 1.805926 3.047860 4.018832 2.194041 13 H 4.107225 4.249199 2.428019 3.725171 4.443467 14 H 3.468098 3.760956 3.047860 4.018832 3.372538 15 H 2.706989 4.443467 4.018832 3.047860 2.561288 16 H 3.376712 4.956748 3.725171 2.428019 3.760956 11 12 13 14 15 11 H 0.000000 12 H 2.976739 0.000000 13 H 4.956748 3.760956 0.000000 14 H 4.443467 2.561288 1.805926 0.000000 15 H 3.760956 3.372538 2.976739 2.194041 0.000000 16 H 4.249199 4.443467 2.552188 2.976739 1.805926 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 1.205988 1.071064 0.179072 2 6 0 0.000000 1.388832 -0.415410 3 6 0 -1.205988 1.071064 0.179072 4 6 0 -1.205988 -1.071064 0.179072 5 6 0 0.000000 -1.388832 -0.415410 6 6 0 1.205988 -1.071064 0.179072 7 1 0 2.124599 1.276094 -0.337971 8 1 0 0.000000 1.563681 -1.477554 9 1 0 0.000000 -1.563681 -1.477554 10 1 0 1.280644 -1.097021 1.248547 11 1 0 2.124599 -1.276094 -0.337971 12 1 0 1.280644 1.097021 1.248547 13 1 0 -2.124599 1.276094 -0.337971 14 1 0 -1.280644 1.097021 1.248547 15 1 0 -1.280644 -1.097021 1.248547 16 1 0 -2.124599 -1.276094 -0.337971 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349723 3.7568494 2.3802516 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8310523076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602786164 A.U. after 8 cycles Convg = 0.2169D-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 -0.001416100 0.000398056 0.000718041 2 6 0.000667712 -0.000110291 -0.000407882 3 6 -0.001358081 0.000437065 0.000802471 4 6 -0.001305643 0.000776597 0.000609561 5 6 0.000616201 -0.000443822 -0.000218381 6 6 -0.001363662 0.000737587 0.000525131 7 1 -0.000160853 0.000125502 0.000124552 8 1 0.000119376 -0.000032716 -0.000066917 9 1 0.000113930 -0.000067974 -0.000046884 10 1 0.001263544 -0.000491986 -0.000405576 11 1 -0.000167709 0.000081107 0.000149776 12 1 0.001278775 -0.000393363 -0.000461610 13 1 -0.000219558 0.000086030 0.000039124 14 1 0.001086856 -0.000522402 -0.000740894 15 1 0.001071625 -0.000621025 -0.000684860 16 1 -0.000226414 0.000041635 0.000064347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416100 RMS 0.000649466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001387425 RMS 0.000320664 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 --- 0.00574 0.01388 0.01593 0.01935 0.02557 Eigenvalues --- 0.03957 0.04038 0.04947 0.05225 0.05298 Eigenvalues --- 0.06160 0.06261 0.06388 0.06552 0.06693 Eigenvalues --- 0.07464 0.07836 0.08176 0.08274 0.08664 Eigenvalues --- 0.09802 0.10098 0.10621 0.14950 0.14972 Eigenvalues --- 0.15878 0.19222 0.20235 0.34426 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34618 0.35277 0.37675 0.38108 0.40067 Eigenvalues --- 0.41659 0.443671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00297 0.00000 0.00000 -0.00297 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00297 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00297 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01057 0.00911 -0.00116 0.00000 A5 A6 A7 A8 A9 1 0.00430 -0.00430 -0.00857 0.01057 -0.00911 A10 A11 A12 A13 A14 1 -0.00988 0.01321 0.00116 0.00857 -0.01321 A15 A16 A17 A18 A19 1 0.00988 0.00911 -0.01057 -0.00116 0.00000 A20 A21 A22 A23 A24 1 0.00430 -0.00430 -0.00911 0.01057 0.00116 A25 A26 A27 A28 A29 1 0.00857 0.00988 -0.01321 -0.00857 0.01321 A30 D1 D2 D3 D4 1 -0.00988 -0.08408 -0.08321 -0.08981 -0.08894 D5 D6 D7 D8 D9 1 -0.09739 -0.08408 -0.08981 -0.09652 -0.08320 D10 D11 D12 D13 D14 1 -0.08894 0.20366 0.21077 0.20776 0.20776 D15 D16 D17 D18 D19 1 0.21486 0.21185 0.21077 0.21787 0.21486 D20 D21 D22 D23 D24 1 -0.09739 -0.09652 -0.08981 -0.08894 -0.08408 D25 D26 D27 D28 D29 1 -0.08321 -0.08981 -0.08408 -0.08894 -0.08320 D30 D31 D32 D33 D34 1 -0.09739 -0.09652 0.20366 0.21077 0.20776 D35 D36 D37 D38 D39 1 0.20776 0.21486 0.21185 0.21077 0.21787 D40 D41 D42 1 0.21486 -0.09739 -0.09652 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05215 0.00297 0.00000 0.00574 2 R2 0.00454 0.00000 0.00000 0.01388 3 R3 0.00340 0.00000 -0.00018 0.01593 4 R4 -0.05215 -0.00297 0.00000 0.01935 5 R5 0.00000 0.00000 -0.00013 0.02557 6 R6 0.58397 0.00000 0.00000 0.03957 7 R7 -0.00454 0.00000 0.00000 0.04038 8 R8 -0.00340 0.00000 0.00038 0.04947 9 R9 -0.05215 0.00297 0.00000 0.05225 10 R10 -0.00340 0.00000 0.00000 0.05298 11 R11 -0.00454 0.00000 -0.00023 0.06160 12 R12 0.05215 -0.00297 0.00000 0.06261 13 R13 0.00000 0.00000 0.00000 0.06388 14 R14 0.00340 0.00000 0.00000 0.06552 15 R15 0.00454 0.00000 0.00000 0.06693 16 R16 -0.58397 0.00000 -0.00011 0.07464 17 A1 -0.04415 -0.01057 0.00000 0.07836 18 A2 -0.01404 0.00911 0.00000 0.08176 19 A3 -0.02035 -0.00116 0.00000 0.08274 20 A4 0.00000 0.00000 0.00000 0.08664 21 A5 -0.00776 0.00430 0.00000 0.09802 22 A6 0.00776 -0.00430 -0.00030 0.10098 23 A7 -0.11020 -0.00857 0.00039 0.10621 24 A8 0.04415 0.01057 0.00000 0.14950 25 A9 0.01404 -0.00911 0.00000 0.14972 26 A10 -0.04194 -0.00988 0.00000 0.15878 27 A11 0.00100 0.01321 0.00000 0.19222 28 A12 0.02035 0.00116 0.00028 0.20235 29 A13 -0.11020 0.00857 -0.00061 0.34426 30 A14 0.00100 -0.01321 0.00000 0.34444 31 A15 -0.04194 0.00988 0.00000 0.34444 32 A16 0.01404 0.00911 0.00000 0.34444 33 A17 0.04415 -0.01057 0.00000 0.34451 34 A18 0.02035 -0.00116 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00776 0.00430 0.00000 0.34618 37 A21 -0.00776 -0.00430 0.00074 0.35277 38 A22 -0.01404 -0.00911 0.00257 0.37675 39 A23 -0.04415 0.01057 0.00000 0.38108 40 A24 -0.02035 0.00116 0.00000 0.40067 41 A25 0.11020 0.00857 0.00000 0.41659 42 A26 0.04194 0.00988 -0.00098 0.44367 43 A27 -0.00100 -0.01321 0.000001000.00000 44 A28 0.11020 -0.00857 0.000001000.00000 45 A29 -0.00100 0.01321 0.000001000.00000 46 A30 0.04194 -0.00988 0.000001000.00000 47 D1 0.16460 -0.08408 0.000001000.00000 48 D2 0.16302 -0.08321 0.000001000.00000 49 D3 -0.00437 -0.08981 0.000001000.00000 50 D4 -0.00594 -0.08894 0.000001000.00000 51 D5 0.05582 -0.09739 0.000001000.00000 52 D6 0.16460 -0.08408 0.000001000.00000 53 D7 -0.00437 -0.08981 0.000001000.00000 54 D8 0.05424 -0.09652 0.000001000.00000 55 D9 0.16302 -0.08320 0.000001000.00000 56 D10 -0.00594 -0.08894 0.000001000.00000 57 D11 0.00000 0.20366 0.000001000.00000 58 D12 -0.00336 0.21077 0.000001000.00000 59 D13 0.01274 0.20776 0.000001000.00000 60 D14 -0.01274 0.20776 0.000001000.00000 61 D15 -0.01611 0.21486 0.000001000.00000 62 D16 0.00000 0.21185 0.000001000.00000 63 D17 0.00336 0.21077 0.000001000.00000 64 D18 0.00000 0.21787 0.000001000.00000 65 D19 0.01611 0.21486 0.000001000.00000 66 D20 -0.05582 -0.09739 0.000001000.00000 67 D21 -0.05424 -0.09652 0.000001000.00000 68 D22 0.00437 -0.08981 0.000001000.00000 69 D23 0.00594 -0.08894 0.000001000.00000 70 D24 -0.16460 -0.08408 0.000001000.00000 71 D25 -0.16302 -0.08321 0.000001000.00000 72 D26 0.00437 -0.08981 0.000001000.00000 73 D27 -0.16460 -0.08408 0.000001000.00000 74 D28 0.00594 -0.08894 0.000001000.00000 75 D29 -0.16302 -0.08320 0.000001000.00000 76 D30 0.05582 -0.09739 0.000001000.00000 77 D31 0.05424 -0.09652 0.000001000.00000 78 D32 0.00000 0.20366 0.000001000.00000 79 D33 -0.00336 0.21077 0.000001000.00000 80 D34 0.01274 0.20776 0.000001000.00000 81 D35 -0.01274 0.20776 0.000001000.00000 82 D36 -0.01611 0.21486 0.000001000.00000 83 D37 0.00000 0.21185 0.000001000.00000 84 D38 0.00336 0.21077 0.000001000.00000 85 D39 0.00000 0.21787 0.000001000.00000 86 D40 0.01611 0.21486 0.000001000.00000 87 D41 -0.05582 -0.09739 0.000001000.00000 88 D42 -0.05424 -0.09652 0.000001000.00000 RFO step: Lambda0=5.736494885D-03 Lambda=-3.15105413D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150159 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61083 -0.00033 0.00000 -0.00021 0.00002 2.61085 R2 2.02934 0.00007 0.00000 0.00009 0.00009 2.02943 R3 2.02653 0.00139 0.00000 0.00357 0.00179 2.02831 R4 2.61083 -0.00033 0.00000 -0.00018 0.00002 2.61085 R5 2.03418 -0.00013 0.00000 -0.00002 -0.00002 2.03416 R6 4.04804 -0.00001 0.00000 -0.00408 -0.00432 4.04372 R7 2.02934 0.00007 0.00000 0.00009 0.00009 2.02943 R8 2.02653 0.00139 0.00000 0.00357 0.00179 2.02831 R9 2.61083 -0.00033 0.00000 -0.00021 0.00002 2.61085 R10 2.02653 0.00139 0.00000 0.00357 0.00179 2.02831 R11 2.02934 0.00007 0.00000 0.00009 0.00009 2.02943 R12 2.61083 -0.00033 0.00000 -0.00018 0.00002 2.61085 R13 2.03418 -0.00013 0.00000 -0.00002 -0.00002 2.03416 R14 2.02653 0.00139 0.00000 0.00357 0.00179 2.02831 R15 2.02934 0.00007 0.00000 0.00009 0.00009 2.02943 R16 4.04804 -0.00001 0.00000 -0.00408 -0.00432 4.04372 A1 2.08933 -0.00007 0.00000 -0.00088 -0.00083 2.08850 A2 2.07638 -0.00012 0.00000 -0.00213 -0.00106 2.07532 A3 1.99983 0.00017 0.00000 0.00187 0.00029 2.00012 A4 2.12222 0.00026 0.00000 0.00117 0.00050 2.12272 A5 2.05097 -0.00014 0.00000 -0.00114 -0.00076 2.05021 A6 2.05097 -0.00014 0.00000 -0.00110 -0.00076 2.05021 A7 1.80288 0.00002 0.00000 0.00147 0.00145 1.80433 A8 2.08933 -0.00007 0.00000 -0.00098 -0.00083 2.08850 A9 2.07638 -0.00012 0.00000 -0.00204 -0.00106 2.07532 A10 1.76290 0.00009 0.00000 0.00094 0.00117 1.76407 A11 1.59500 -0.00005 0.00000 -0.00007 0.00052 1.59552 A12 1.99983 0.00017 0.00000 0.00186 0.00029 2.00012 A13 1.80288 0.00002 0.00000 0.00138 0.00145 1.80433 A14 1.59500 -0.00005 0.00000 0.00007 0.00052 1.59552 A15 1.76290 0.00009 0.00000 0.00084 0.00117 1.76407 A16 2.07638 -0.00012 0.00000 -0.00213 -0.00106 2.07532 A17 2.08933 -0.00007 0.00000 -0.00088 -0.00083 2.08850 A18 1.99983 0.00017 0.00000 0.00187 0.00029 2.00012 A19 2.12222 0.00026 0.00000 0.00117 0.00050 2.12272 A20 2.05097 -0.00014 0.00000 -0.00114 -0.00076 2.05021 A21 2.05097 -0.00014 0.00000 -0.00110 -0.00076 2.05021 A22 2.07638 -0.00012 0.00000 -0.00204 -0.00106 2.07532 A23 2.08933 -0.00007 0.00000 -0.00098 -0.00083 2.08850 A24 1.99983 0.00017 0.00000 0.00186 0.00029 2.00012 A25 1.80288 0.00002 0.00000 0.00138 0.00145 1.80433 A26 1.76290 0.00009 0.00000 0.00084 0.00117 1.76407 A27 1.59500 -0.00005 0.00000 0.00007 0.00052 1.59552 A28 1.80288 0.00002 0.00000 0.00147 0.00145 1.80433 A29 1.59500 -0.00005 0.00000 -0.00007 0.00052 1.59552 A30 1.76290 0.00009 0.00000 0.00094 0.00117 1.76407 D1 3.07408 -0.00008 0.00000 -0.00151 -0.00122 3.07286 D2 0.30391 0.00001 0.00000 0.00198 0.00205 0.30596 D3 -0.59650 -0.00009 0.00000 -0.00332 -0.00444 -0.60094 D4 2.91651 0.00000 0.00000 0.00017 -0.00116 2.91535 D5 -1.13423 0.00018 0.00000 0.00411 0.00330 -1.13093 D6 -3.07408 0.00008 0.00000 0.00237 0.00122 -3.07286 D7 0.59650 0.00009 0.00000 0.00424 0.00444 0.60094 D8 1.63594 0.00008 0.00000 0.00060 0.00002 1.63596 D9 -0.30391 -0.00001 0.00000 -0.00113 -0.00205 -0.30596 D10 -2.91651 0.00000 0.00000 0.00073 0.00116 -2.91535 D11 0.00000 0.00000 0.00000 -0.00104 0.00000 0.00000 D12 2.09848 -0.00014 0.00000 -0.00300 -0.00071 2.09777 D13 -2.17095 0.00003 0.00000 -0.00097 -0.00016 -2.17110 D14 2.17095 -0.00003 0.00000 -0.00114 0.00016 2.17110 D15 -2.01376 -0.00017 0.00000 -0.00311 -0.00055 -2.01431 D16 0.00000 0.00000 0.00000 -0.00108 0.00000 0.00000 D17 -2.09848 0.00014 0.00000 0.00086 0.00071 -2.09777 D18 0.00000 0.00000 0.00000 -0.00111 0.00000 0.00000 D19 2.01376 0.00017 0.00000 0.00092 0.00055 2.01431 D20 1.13423 -0.00018 0.00000 -0.00311 -0.00330 1.13093 D21 -1.63594 -0.00008 0.00000 0.00038 -0.00002 -1.63596 D22 -0.59650 -0.00009 0.00000 -0.00332 -0.00444 -0.60094 D23 2.91651 0.00000 0.00000 0.00017 -0.00116 2.91535 D24 3.07408 -0.00008 0.00000 -0.00151 -0.00122 3.07286 D25 0.30391 0.00001 0.00000 0.00198 0.00205 0.30596 D26 0.59650 0.00009 0.00000 0.00424 0.00444 0.60094 D27 -3.07408 0.00008 0.00000 0.00237 0.00122 -3.07286 D28 -2.91651 0.00000 0.00000 0.00073 0.00116 -2.91535 D29 -0.30391 -0.00001 0.00000 -0.00113 -0.00205 -0.30596 D30 1.13423 -0.00018 0.00000 -0.00311 -0.00330 1.13093 D31 -1.63594 -0.00008 0.00000 0.00038 -0.00002 -1.63596 D32 0.00000 0.00000 0.00000 -0.00104 0.00000 0.00000 D33 -2.09848 0.00014 0.00000 0.00086 0.00071 -2.09777 D34 2.17095 -0.00003 0.00000 -0.00114 0.00016 2.17110 D35 -2.17095 0.00003 0.00000 -0.00097 -0.00016 -2.17110 D36 2.01376 0.00017 0.00000 0.00092 0.00055 2.01431 D37 0.00000 0.00000 0.00000 -0.00108 0.00000 0.00000 D38 2.09848 -0.00014 0.00000 -0.00300 -0.00071 2.09777 D39 0.00000 0.00000 0.00000 -0.00111 0.00000 0.00000 D40 -2.01376 -0.00017 0.00000 -0.00311 -0.00055 -2.01431 D41 -1.13423 0.00018 0.00000 0.00411 0.00330 -1.13093 D42 1.63594 0.00008 0.00000 0.00060 0.00002 1.63596 Item Value Threshold Converged? Maximum Force 0.001387 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.003129 0.001800 NO RMS Displacement 0.001008 0.001200 YES Predicted change in Energy=-1.184752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080865 -0.582502 0.228352 2 6 0 0.103093 0.336732 1.243234 3 6 0 1.195921 0.275962 2.086354 4 6 0 0.911135 -1.567999 3.134031 5 6 0 -0.266795 -2.058254 2.603985 6 6 0 -0.365652 -2.426463 1.276029 7 1 0 -0.973108 -0.544221 -0.368102 8 1 0 -0.763496 0.871964 1.591443 9 1 0 -1.180074 -1.825328 3.123954 10 1 0 0.488040 -2.863119 0.793747 11 1 0 -1.312798 -2.743676 0.881554 12 1 0 0.779889 -0.973426 -0.279913 13 1 0 1.275447 0.967624 2.904034 14 1 0 2.136080 -0.061573 1.693639 15 1 0 1.844230 -1.951267 2.767299 16 1 0 0.935757 -1.231831 4.153690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381600 0.000000 3 C 2.412326 1.381600 0.000000 4 C 3.224630 2.802864 2.139842 0.000000 5 C 2.802864 2.779284 2.802864 1.381600 0.000000 6 C 2.139842 2.802864 3.224630 2.412326 1.381600 7 H 1.073927 2.128542 3.376647 4.106511 3.409468 8 H 2.107006 1.076429 2.107006 3.337273 3.139766 9 H 3.337273 3.139766 3.337273 2.107006 1.076429 10 H 2.417548 3.254116 3.467818 2.708002 2.120034 11 H 2.571965 3.409468 4.106511 3.376647 2.128542 12 H 1.073337 2.120034 2.708002 3.467818 3.254116 13 H 3.376647 2.128542 1.073927 2.571965 3.409468 14 H 2.708002 2.120034 1.073337 2.417548 3.254116 15 H 3.467818 3.254116 2.417548 1.073337 2.120034 16 H 4.106511 3.409468 2.571965 1.073927 2.128542 6 7 8 9 10 6 C 0.000000 7 H 2.571965 0.000000 8 H 3.337273 2.426795 0.000000 9 H 2.107006 3.725389 3.130098 0.000000 10 H 1.073337 2.976933 4.019142 3.047864 0.000000 11 H 1.073927 2.552378 3.725389 2.426795 1.806929 12 H 2.417548 1.806929 3.047864 4.019142 2.192912 13 H 4.106511 4.248358 2.426795 3.725389 4.443862 14 H 3.467818 3.761751 3.047864 4.019142 3.372610 15 H 2.708002 4.443862 4.019142 3.047864 2.562349 16 H 3.376647 4.956125 3.725389 2.426795 3.761751 11 12 13 14 15 11 H 0.000000 12 H 2.976933 0.000000 13 H 4.956125 3.761751 0.000000 14 H 4.443862 2.562349 1.806929 0.000000 15 H 3.761751 3.372610 2.976933 2.192912 0.000000 16 H 4.248358 4.443862 2.552378 2.976933 1.806929 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 1.206163 1.069921 0.178625 2 6 0 0.000000 1.389642 -0.414474 3 6 0 -1.206163 1.069921 0.178625 4 6 0 -1.206163 -1.069921 0.178625 5 6 0 0.000000 -1.389642 -0.414474 6 6 0 1.206163 -1.069921 0.178625 7 1 0 2.124179 1.276189 -0.339081 8 1 0 0.000000 1.565049 -1.476516 9 1 0 0.000000 -1.565049 -1.476516 10 1 0 1.281175 -1.096456 1.249009 11 1 0 2.124179 -1.276189 -0.339081 12 1 0 1.281175 1.096456 1.249009 13 1 0 -2.124179 1.276189 -0.339081 14 1 0 -1.281175 1.096456 1.249009 15 1 0 -1.281175 -1.096456 1.249009 16 1 0 -2.124179 -1.276189 -0.339081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352248 3.7591880 2.3807032 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8459715280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602798244 A.U. after 8 cycles Convg = 0.4145D-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 -0.000680973 0.000287822 0.000215298 2 6 0.000246610 -0.000250411 -0.000053767 3 6 -0.000583404 0.000353424 0.000357281 4 6 -0.000597241 0.000263831 0.000408185 5 6 0.000288304 0.000019553 -0.000207151 6 6 -0.000694810 0.000198229 0.000266201 7 1 -0.000111212 0.000041153 0.000096687 8 1 0.000085321 0.000032690 -0.000073735 9 1 0.000065192 -0.000097648 0.000000319 10 1 0.000658362 -0.000214187 -0.000187581 11 1 -0.000104111 0.000087129 0.000070566 12 1 0.000659723 -0.000205380 -0.000192585 13 1 -0.000143236 0.000019621 0.000050085 14 1 0.000524486 -0.000296308 -0.000389384 15 1 0.000523125 -0.000305115 -0.000384380 16 1 -0.000136136 0.000065597 0.000023963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694810 RMS 0.000316350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000695058 RMS 0.000161582 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 --- 0.00574 0.01385 0.01584 0.01717 0.01937 Eigenvalues --- 0.03954 0.04041 0.05072 0.05228 0.05298 Eigenvalues --- 0.06235 0.06259 0.06393 0.06562 0.06696 Eigenvalues --- 0.07762 0.07834 0.08178 0.08276 0.08667 Eigenvalues --- 0.09654 0.09816 0.10346 0.14935 0.14958 Eigenvalues --- 0.15900 0.19239 0.20153 0.34407 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34618 0.35238 0.37298 0.38109 0.40072 Eigenvalues --- 0.41655 0.444291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00296 0.00000 0.00000 -0.00296 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00296 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00296 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01054 0.00908 -0.00116 0.00000 A5 A6 A7 A8 A9 1 0.00433 -0.00433 -0.00854 0.01054 -0.00909 A10 A11 A12 A13 A14 1 -0.00985 0.01319 0.00116 0.00854 -0.01319 A15 A16 A17 A18 A19 1 0.00985 0.00908 -0.01054 -0.00116 0.00000 A20 A21 A22 A23 A24 1 0.00433 -0.00433 -0.00909 0.01054 0.00116 A25 A26 A27 A28 A29 1 0.00854 0.00985 -0.01319 -0.00854 0.01319 A30 D1 D2 D3 D4 1 -0.00985 -0.08413 -0.08325 -0.08981 -0.08893 D5 D6 D7 D8 D9 1 -0.09739 -0.08413 -0.08981 -0.09650 -0.08325 D10 D11 D12 D13 D14 1 -0.08893 0.20371 0.21078 0.20776 0.20776 D15 D16 D17 D18 D19 1 0.21483 0.21181 0.21078 0.21785 0.21483 D20 D21 D22 D23 D24 1 -0.09739 -0.09650 -0.08981 -0.08893 -0.08413 D25 D26 D27 D28 D29 1 -0.08325 -0.08981 -0.08413 -0.08893 -0.08325 D30 D31 D32 D33 D34 1 -0.09739 -0.09650 0.20371 0.21078 0.20776 D35 D36 D37 D38 D39 1 0.20776 0.21483 0.21181 0.21078 0.21785 D40 D41 D42 1 0.21483 -0.09739 -0.09650 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05213 0.00296 0.00000 0.00574 2 R2 0.00454 0.00000 0.00000 0.01385 3 R3 0.00340 0.00000 0.00004 0.01584 4 R4 -0.05213 -0.00296 -0.00010 0.01717 5 R5 0.00000 0.00000 0.00000 0.01937 6 R6 0.58405 0.00000 0.00000 0.03954 7 R7 -0.00454 0.00000 0.00000 0.04041 8 R8 -0.00340 0.00000 0.00026 0.05072 9 R9 -0.05213 0.00296 0.00000 0.05228 10 R10 -0.00340 0.00000 0.00000 0.05298 11 R11 -0.00454 0.00000 -0.00014 0.06235 12 R12 0.05213 -0.00296 0.00000 0.06259 13 R13 0.00000 0.00000 0.00000 0.06393 14 R14 0.00340 0.00000 0.00000 0.06562 15 R15 0.00454 0.00000 0.00000 0.06696 16 R16 -0.58405 0.00000 0.00000 0.07762 17 A1 -0.04441 -0.01054 0.00000 0.07834 18 A2 -0.01421 0.00908 0.00000 0.08178 19 A3 -0.02049 -0.00116 0.00000 0.08276 20 A4 0.00000 0.00000 0.00000 0.08667 21 A5 -0.00769 0.00433 0.00021 0.09654 22 A6 0.00769 -0.00433 0.00000 0.09816 23 A7 -0.11022 -0.00854 0.00005 0.10346 24 A8 0.04441 0.01054 0.00000 0.14935 25 A9 0.01421 -0.00909 0.00000 0.14958 26 A10 -0.04205 -0.00985 0.00000 0.15900 27 A11 0.00099 0.01319 0.00000 0.19239 28 A12 0.02049 0.00116 0.00019 0.20153 29 A13 -0.11022 0.00854 -0.00033 0.34407 30 A14 0.00099 -0.01319 0.00000 0.34444 31 A15 -0.04205 0.00985 0.00000 0.34444 32 A16 0.01421 0.00908 0.00000 0.34444 33 A17 0.04441 -0.01054 0.00000 0.34451 34 A18 0.02049 -0.00116 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00769 0.00433 0.00000 0.34618 37 A21 -0.00769 -0.00433 0.00032 0.35238 38 A22 -0.01421 -0.00909 0.00132 0.37298 39 A23 -0.04441 0.01054 0.00000 0.38109 40 A24 -0.02049 0.00116 0.00000 0.40072 41 A25 0.11022 0.00854 0.00000 0.41655 42 A26 0.04205 0.00985 -0.00039 0.44429 43 A27 -0.00099 -0.01319 0.000001000.00000 44 A28 0.11022 -0.00854 0.000001000.00000 45 A29 -0.00099 0.01319 0.000001000.00000 46 A30 0.04205 -0.00985 0.000001000.00000 47 D1 0.16448 -0.08413 0.000001000.00000 48 D2 0.16291 -0.08325 0.000001000.00000 49 D3 -0.00434 -0.08981 0.000001000.00000 50 D4 -0.00591 -0.08893 0.000001000.00000 51 D5 0.05571 -0.09739 0.000001000.00000 52 D6 0.16448 -0.08413 0.000001000.00000 53 D7 -0.00434 -0.08981 0.000001000.00000 54 D8 0.05414 -0.09650 0.000001000.00000 55 D9 0.16291 -0.08325 0.000001000.00000 56 D10 -0.00591 -0.08893 0.000001000.00000 57 D11 0.00000 0.20371 0.000001000.00000 58 D12 -0.00332 0.21078 0.000001000.00000 59 D13 0.01287 0.20776 0.000001000.00000 60 D14 -0.01287 0.20776 0.000001000.00000 61 D15 -0.01619 0.21483 0.000001000.00000 62 D16 0.00000 0.21181 0.000001000.00000 63 D17 0.00332 0.21078 0.000001000.00000 64 D18 0.00000 0.21785 0.000001000.00000 65 D19 0.01619 0.21483 0.000001000.00000 66 D20 -0.05571 -0.09739 0.000001000.00000 67 D21 -0.05414 -0.09650 0.000001000.00000 68 D22 0.00434 -0.08981 0.000001000.00000 69 D23 0.00591 -0.08893 0.000001000.00000 70 D24 -0.16448 -0.08413 0.000001000.00000 71 D25 -0.16291 -0.08325 0.000001000.00000 72 D26 0.00434 -0.08981 0.000001000.00000 73 D27 -0.16448 -0.08413 0.000001000.00000 74 D28 0.00591 -0.08893 0.000001000.00000 75 D29 -0.16291 -0.08325 0.000001000.00000 76 D30 0.05571 -0.09739 0.000001000.00000 77 D31 0.05414 -0.09650 0.000001000.00000 78 D32 0.00000 0.20371 0.000001000.00000 79 D33 -0.00332 0.21078 0.000001000.00000 80 D34 0.01287 0.20776 0.000001000.00000 81 D35 -0.01287 0.20776 0.000001000.00000 82 D36 -0.01619 0.21483 0.000001000.00000 83 D37 0.00000 0.21181 0.000001000.00000 84 D38 0.00332 0.21078 0.000001000.00000 85 D39 0.00000 0.21785 0.000001000.00000 86 D40 0.01619 0.21483 0.000001000.00000 87 D41 -0.05571 -0.09739 0.000001000.00000 88 D42 -0.05414 -0.09650 0.000001000.00000 RFO step: Lambda0=5.735375172D-03 Lambda=-8.69347778D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089141 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61085 -0.00015 0.00000 -0.00032 -0.00032 2.61053 R2 2.02943 0.00004 0.00000 0.00001 0.00001 2.02944 R3 2.02831 0.00070 0.00000 0.00178 0.00176 2.03007 R4 2.61085 -0.00015 0.00000 -0.00032 -0.00032 2.61053 R5 2.03416 -0.00008 0.00000 -0.00012 -0.00012 2.03404 R6 4.04372 -0.00001 0.00000 0.00042 0.00041 4.04413 R7 2.02943 0.00004 0.00000 0.00001 0.00001 2.02944 R8 2.02831 0.00070 0.00000 0.00178 0.00176 2.03007 R9 2.61085 -0.00015 0.00000 -0.00032 -0.00032 2.61053 R10 2.02831 0.00070 0.00000 0.00178 0.00176 2.03007 R11 2.02943 0.00004 0.00000 0.00001 0.00001 2.02944 R12 2.61085 -0.00015 0.00000 -0.00032 -0.00032 2.61053 R13 2.03416 -0.00008 0.00000 -0.00012 -0.00012 2.03404 R14 2.02831 0.00070 0.00000 0.00178 0.00176 2.03007 R15 2.02943 0.00004 0.00000 0.00001 0.00001 2.02944 R16 4.04372 -0.00001 0.00000 0.00042 0.00041 4.04413 A1 2.08850 -0.00002 0.00000 -0.00032 -0.00032 2.08818 A2 2.07532 -0.00007 0.00000 -0.00095 -0.00093 2.07439 A3 2.00012 0.00010 0.00000 0.00156 0.00154 2.00165 A4 2.12272 0.00016 0.00000 0.00108 0.00108 2.12379 A5 2.05021 -0.00007 0.00000 -0.00029 -0.00029 2.04992 A6 2.05021 -0.00007 0.00000 -0.00029 -0.00029 2.04992 A7 1.80433 -0.00002 0.00000 0.00002 0.00002 1.80435 A8 2.08850 -0.00002 0.00000 -0.00032 -0.00032 2.08818 A9 2.07532 -0.00007 0.00000 -0.00095 -0.00093 2.07439 A10 1.76407 0.00002 0.00000 -0.00010 -0.00010 1.76397 A11 1.59552 -0.00002 0.00000 -0.00043 -0.00042 1.59510 A12 2.00012 0.00010 0.00000 0.00156 0.00154 2.00165 A13 1.80433 -0.00002 0.00000 0.00002 0.00002 1.80435 A14 1.59552 -0.00002 0.00000 -0.00042 -0.00042 1.59510 A15 1.76407 0.00002 0.00000 -0.00010 -0.00010 1.76397 A16 2.07532 -0.00007 0.00000 -0.00095 -0.00093 2.07439 A17 2.08850 -0.00002 0.00000 -0.00032 -0.00032 2.08818 A18 2.00012 0.00010 0.00000 0.00156 0.00154 2.00165 A19 2.12272 0.00016 0.00000 0.00108 0.00108 2.12379 A20 2.05021 -0.00007 0.00000 -0.00029 -0.00029 2.04992 A21 2.05021 -0.00007 0.00000 -0.00029 -0.00029 2.04992 A22 2.07532 -0.00007 0.00000 -0.00095 -0.00093 2.07439 A23 2.08850 -0.00002 0.00000 -0.00032 -0.00032 2.08818 A24 2.00012 0.00010 0.00000 0.00156 0.00154 2.00165 A25 1.80433 -0.00002 0.00000 0.00002 0.00002 1.80435 A26 1.76407 0.00002 0.00000 -0.00010 -0.00010 1.76397 A27 1.59552 -0.00002 0.00000 -0.00042 -0.00042 1.59510 A28 1.80433 -0.00002 0.00000 0.00002 0.00002 1.80435 A29 1.59552 -0.00002 0.00000 -0.00043 -0.00042 1.59510 A30 1.76407 0.00002 0.00000 -0.00010 -0.00010 1.76397 D1 3.07286 -0.00004 0.00000 -0.00090 -0.00090 3.07196 D2 0.30596 -0.00004 0.00000 -0.00234 -0.00233 0.30363 D3 -0.60094 0.00000 0.00000 0.00016 0.00015 -0.60079 D4 2.91535 0.00000 0.00000 -0.00127 -0.00129 2.91406 D5 -1.13093 0.00005 0.00000 0.00065 0.00064 -1.13029 D6 -3.07286 0.00004 0.00000 0.00091 0.00090 -3.07196 D7 0.60094 0.00000 0.00000 -0.00015 -0.00015 0.60079 D8 1.63596 0.00005 0.00000 0.00209 0.00208 1.63804 D9 -0.30596 0.00004 0.00000 0.00235 0.00233 -0.30363 D10 -2.91535 0.00000 0.00000 0.00128 0.00129 -2.91406 D11 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D12 2.09777 -0.00008 0.00000 -0.00112 -0.00109 2.09668 D13 -2.17110 0.00002 0.00000 0.00037 0.00038 -2.17072 D14 2.17110 -0.00002 0.00000 -0.00040 -0.00038 2.17072 D15 -2.01431 -0.00010 0.00000 -0.00150 -0.00147 -2.01578 D16 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D17 -2.09777 0.00008 0.00000 0.00109 0.00109 -2.09668 D18 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D19 2.01431 0.00010 0.00000 0.00147 0.00147 2.01578 D20 1.13093 -0.00005 0.00000 -0.00064 -0.00064 1.13029 D21 -1.63596 -0.00005 0.00000 -0.00207 -0.00208 -1.63804 D22 -0.60094 0.00000 0.00000 0.00016 0.00015 -0.60079 D23 2.91535 0.00000 0.00000 -0.00127 -0.00129 2.91406 D24 3.07286 -0.00004 0.00000 -0.00090 -0.00090 3.07196 D25 0.30596 -0.00004 0.00000 -0.00234 -0.00233 0.30363 D26 0.60094 0.00000 0.00000 -0.00015 -0.00015 0.60079 D27 -3.07286 0.00004 0.00000 0.00091 0.00090 -3.07196 D28 -2.91535 0.00000 0.00000 0.00128 0.00129 -2.91406 D29 -0.30596 0.00004 0.00000 0.00235 0.00233 -0.30363 D30 1.13093 -0.00005 0.00000 -0.00064 -0.00064 1.13029 D31 -1.63596 -0.00005 0.00000 -0.00207 -0.00208 -1.63804 D32 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D33 -2.09777 0.00008 0.00000 0.00109 0.00109 -2.09668 D34 2.17110 -0.00002 0.00000 -0.00040 -0.00038 2.17072 D35 -2.17110 0.00002 0.00000 0.00037 0.00038 -2.17072 D36 2.01431 0.00010 0.00000 0.00147 0.00147 2.01578 D37 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D38 2.09777 -0.00008 0.00000 -0.00112 -0.00109 2.09668 D39 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D40 -2.01431 -0.00010 0.00000 -0.00150 -0.00147 -2.01578 D41 -1.13093 0.00005 0.00000 0.00065 0.00064 -1.13029 D42 1.63596 0.00005 0.00000 0.00209 0.00208 1.63804 Item Value Threshold Converged? Maximum Force 0.000695 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.003858 0.001800 NO RMS Displacement 0.000887 0.001200 YES Predicted change in Energy=-4.346208D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081183 -0.582390 0.228239 2 6 0 0.103580 0.336615 1.242954 3 6 0 1.195831 0.276227 2.086573 4 6 0 0.911016 -1.567922 3.134357 5 6 0 -0.266335 -2.058545 2.603803 6 6 0 -0.365999 -2.426540 1.276023 7 1 0 -0.973957 -0.543683 -0.367402 8 1 0 -0.762446 0.873326 1.590092 9 1 0 -1.179549 -1.827370 3.124536 10 1 0 0.488796 -2.863024 0.793469 11 1 0 -1.313649 -2.743151 0.882263 12 1 0 0.780561 -0.973880 -0.279879 13 1 0 1.274299 0.967961 2.904300 14 1 0 2.136518 -0.062184 1.693333 15 1 0 1.844753 -1.951329 2.766682 16 1 0 0.934607 -1.231507 4.153964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381432 0.000000 3 C 2.412757 1.381432 0.000000 4 C 3.225097 2.802966 2.140060 0.000000 5 C 2.802966 2.779486 2.802966 1.381432 0.000000 6 C 2.140060 2.802966 3.225097 2.412757 1.381432 7 H 1.073933 2.128205 3.376718 4.106641 3.409339 8 H 2.106625 1.076366 2.106625 3.338401 3.141592 9 H 3.338401 3.141592 3.338401 2.106625 1.076366 10 H 2.417778 3.253939 3.467984 2.708378 2.120075 11 H 2.572082 3.409339 4.106641 3.376718 2.128205 12 H 1.074268 2.120075 2.708378 3.467984 3.253939 13 H 3.376718 2.128205 1.073933 2.572082 3.409339 14 H 2.708378 2.120075 1.074268 2.417778 3.253939 15 H 3.467984 3.253939 2.417778 1.074268 2.120075 16 H 4.106641 3.409339 2.572082 1.073933 2.128205 6 7 8 9 10 6 C 0.000000 7 H 2.572082 0.000000 8 H 3.338401 2.425784 0.000000 9 H 2.106625 3.726091 3.134047 0.000000 10 H 1.074268 2.977685 4.020015 3.047922 0.000000 11 H 1.073933 2.552393 3.726091 2.425784 1.808608 12 H 2.417778 1.808608 3.047922 4.020015 2.192275 13 H 4.106641 4.247794 2.425784 3.726091 4.443993 14 H 3.467984 3.762117 3.047922 4.020015 3.371861 15 H 2.708378 4.443993 4.020015 3.047922 2.561909 16 H 3.376718 4.955650 3.726091 2.425784 3.762117 11 12 13 14 15 11 H 0.000000 12 H 2.977685 0.000000 13 H 4.955650 3.762117 0.000000 14 H 4.443993 2.561909 1.808608 0.000000 15 H 3.762117 3.371861 2.977685 2.192275 0.000000 16 H 4.247794 4.443993 2.552393 2.977685 1.808608 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 1.206378 1.070030 0.178354 2 6 0 0.000000 1.389743 -0.413920 3 6 0 -1.206378 1.070030 0.178354 4 6 0 -1.206378 -1.070030 0.178354 5 6 0 0.000000 -1.389743 -0.413920 6 6 0 1.206378 -1.070030 0.178354 7 1 0 2.123897 1.276197 -0.340284 8 1 0 0.000000 1.567024 -1.475586 9 1 0 0.000000 -1.567024 -1.475586 10 1 0 1.280954 -1.096138 1.249712 11 1 0 2.123897 -1.276197 -0.340284 12 1 0 1.280954 1.096138 1.249712 13 1 0 -2.123897 1.276197 -0.340284 14 1 0 -1.280954 1.096138 1.249712 15 1 0 -1.280954 -1.096138 1.249712 16 1 0 -2.123897 -1.276197 -0.340284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349408 3.7587166 2.3801932 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8318883151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602802482 A.U. after 8 cycles Convg = 0.2474D-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 0.000011135 -0.000021426 -0.000003910 2 6 0.000006221 0.000024061 -0.000015392 3 6 0.000016156 -0.000018050 0.000003396 4 6 0.000020166 0.000007917 -0.000011357 5 6 -0.000001524 -0.000026088 0.000013101 6 6 0.000015145 0.000004541 -0.000018664 7 1 0.000000289 0.000008053 0.000000940 8 1 -0.000003248 -0.000002606 0.000003436 9 1 -0.000002088 0.000004909 -0.000000833 10 1 -0.000012693 0.000004178 0.000008037 11 1 -0.000001446 -0.000003180 0.000007323 12 1 -0.000012154 0.000007665 0.000006055 13 1 -0.000003673 0.000005389 -0.000004825 14 1 -0.000013169 0.000006983 0.000004578 15 1 -0.000013708 0.000003496 0.000006559 16 1 -0.000005408 -0.000005844 0.000001557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026088 RMS 0.000010603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015407 RMS 0.000004509 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 --- 0.00573 0.01385 0.01573 0.01761 0.01935 Eigenvalues --- 0.03956 0.04039 0.05230 0.05264 0.05301 Eigenvalues --- 0.06248 0.06261 0.06393 0.06564 0.06697 Eigenvalues --- 0.07688 0.07836 0.08178 0.08277 0.08669 Eigenvalues --- 0.09459 0.09815 0.10332 0.14944 0.14968 Eigenvalues --- 0.15899 0.19247 0.20272 0.34409 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34618 0.35201 0.37589 0.38111 0.40077 Eigenvalues --- 0.41655 0.446741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00296 0.00000 0.00000 -0.00296 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00296 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00296 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01054 0.00909 -0.00116 0.00000 A5 A6 A7 A8 A9 1 0.00431 -0.00431 -0.00853 0.01054 -0.00909 A10 A11 A12 A13 A14 1 -0.00986 0.01318 0.00116 0.00853 -0.01318 A15 A16 A17 A18 A19 1 0.00986 0.00909 -0.01054 -0.00116 0.00000 A20 A21 A22 A23 A24 1 0.00431 -0.00431 -0.00909 0.01054 0.00116 A25 A26 A27 A28 A29 1 0.00853 0.00986 -0.01318 -0.00853 0.01318 A30 D1 D2 D3 D4 1 -0.00986 -0.08413 -0.08325 -0.08980 -0.08892 D5 D6 D7 D8 D9 1 -0.09738 -0.08413 -0.08980 -0.09650 -0.08325 D10 D11 D12 D13 D14 1 -0.08892 0.20371 0.21078 0.20776 0.20776 D15 D16 D17 D18 D19 1 0.21483 0.21182 0.21078 0.21785 0.21483 D20 D21 D22 D23 D24 1 -0.09738 -0.09650 -0.08980 -0.08892 -0.08413 D25 D26 D27 D28 D29 1 -0.08325 -0.08980 -0.08413 -0.08892 -0.08325 D30 D31 D32 D33 D34 1 -0.09738 -0.09650 0.20371 0.21078 0.20776 D35 D36 D37 D38 D39 1 0.20776 0.21483 0.21182 0.21078 0.21785 D40 D41 D42 1 0.21483 -0.09738 -0.09650 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05212 0.00296 0.00000 0.00573 2 R2 0.00454 0.00000 0.00000 0.01385 3 R3 0.00340 0.00000 -0.00001 0.01573 4 R4 -0.05212 -0.00296 0.00001 0.01761 5 R5 0.00000 0.00000 0.00000 0.01935 6 R6 0.58410 0.00000 0.00000 0.03956 7 R7 -0.00454 0.00000 0.00000 0.04039 8 R8 -0.00340 0.00000 0.00000 0.05230 9 R9 -0.05212 0.00296 0.00000 0.05264 10 R10 -0.00340 0.00000 0.00000 0.05301 11 R11 -0.00454 0.00000 0.00000 0.06248 12 R12 0.05212 -0.00296 0.00000 0.06261 13 R13 0.00000 0.00000 0.00000 0.06393 14 R14 0.00340 0.00000 0.00000 0.06564 15 R15 0.00454 0.00000 0.00000 0.06697 16 R16 -0.58410 0.00000 0.00001 0.07688 17 A1 -0.04439 -0.01054 0.00000 0.07836 18 A2 -0.01417 0.00909 0.00000 0.08178 19 A3 -0.02049 -0.00116 0.00000 0.08277 20 A4 0.00000 0.00000 0.00000 0.08669 21 A5 -0.00769 0.00431 0.00002 0.09459 22 A6 0.00769 -0.00431 0.00000 0.09815 23 A7 -0.11025 -0.00853 0.00000 0.10332 24 A8 0.04439 0.01054 0.00000 0.14944 25 A9 0.01417 -0.00909 0.00000 0.14968 26 A10 -0.04212 -0.00986 0.00000 0.15899 27 A11 0.00095 0.01318 0.00000 0.19247 28 A12 0.02049 0.00116 -0.00001 0.20272 29 A13 -0.11025 0.00853 0.00001 0.34409 30 A14 0.00095 -0.01318 0.00000 0.34444 31 A15 -0.04212 0.00986 0.00000 0.34444 32 A16 0.01417 0.00909 0.00000 0.34444 33 A17 0.04439 -0.01054 0.00000 0.34451 34 A18 0.02049 -0.00116 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00769 0.00431 0.00000 0.34618 37 A21 -0.00769 -0.00431 -0.00001 0.35201 38 A22 -0.01417 -0.00909 -0.00003 0.37589 39 A23 -0.04439 0.01054 0.00000 0.38111 40 A24 -0.02049 0.00116 0.00000 0.40077 41 A25 0.11025 0.00853 0.00000 0.41655 42 A26 0.04212 0.00986 0.00001 0.44674 43 A27 -0.00095 -0.01318 0.000001000.00000 44 A28 0.11025 -0.00853 0.000001000.00000 45 A29 -0.00095 0.01318 0.000001000.00000 46 A30 0.04212 -0.00986 0.000001000.00000 47 D1 0.16445 -0.08413 0.000001000.00000 48 D2 0.16288 -0.08325 0.000001000.00000 49 D3 -0.00433 -0.08980 0.000001000.00000 50 D4 -0.00590 -0.08892 0.000001000.00000 51 D5 0.05564 -0.09738 0.000001000.00000 52 D6 0.16445 -0.08413 0.000001000.00000 53 D7 -0.00433 -0.08980 0.000001000.00000 54 D8 0.05407 -0.09650 0.000001000.00000 55 D9 0.16288 -0.08325 0.000001000.00000 56 D10 -0.00590 -0.08892 0.000001000.00000 57 D11 0.00000 0.20371 0.000001000.00000 58 D12 -0.00330 0.21078 0.000001000.00000 59 D13 0.01288 0.20776 0.000001000.00000 60 D14 -0.01288 0.20776 0.000001000.00000 61 D15 -0.01618 0.21483 0.000001000.00000 62 D16 0.00000 0.21182 0.000001000.00000 63 D17 0.00330 0.21078 0.000001000.00000 64 D18 0.00000 0.21785 0.000001000.00000 65 D19 0.01618 0.21483 0.000001000.00000 66 D20 -0.05564 -0.09738 0.000001000.00000 67 D21 -0.05407 -0.09650 0.000001000.00000 68 D22 0.00433 -0.08980 0.000001000.00000 69 D23 0.00590 -0.08892 0.000001000.00000 70 D24 -0.16445 -0.08413 0.000001000.00000 71 D25 -0.16288 -0.08325 0.000001000.00000 72 D26 0.00433 -0.08980 0.000001000.00000 73 D27 -0.16445 -0.08413 0.000001000.00000 74 D28 0.00590 -0.08892 0.000001000.00000 75 D29 -0.16288 -0.08325 0.000001000.00000 76 D30 0.05564 -0.09738 0.000001000.00000 77 D31 0.05407 -0.09650 0.000001000.00000 78 D32 0.00000 0.20371 0.000001000.00000 79 D33 -0.00330 0.21078 0.000001000.00000 80 D34 0.01288 0.20776 0.000001000.00000 81 D35 -0.01288 0.20776 0.000001000.00000 82 D36 -0.01618 0.21483 0.000001000.00000 83 D37 0.00000 0.21182 0.000001000.00000 84 D38 0.00330 0.21078 0.000001000.00000 85 D39 0.00000 0.21785 0.000001000.00000 86 D40 0.01618 0.21483 0.000001000.00000 87 D41 -0.05564 -0.09738 0.000001000.00000 88 D42 -0.05407 -0.09650 0.000001000.00000 RFO step: Lambda0=5.734664252D-03 Lambda=-1.80465766D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005945 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 0.00000 0.00000 0.00003 0.00003 2.61056 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.03007 -0.00002 0.00000 -0.00004 -0.00011 2.02996 R4 2.61053 0.00000 0.00000 0.00003 0.00003 2.61056 R5 2.03404 0.00000 0.00000 0.00001 0.00001 2.03405 R6 4.04413 0.00001 0.00000 -0.00017 -0.00018 4.04395 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.03007 -0.00002 0.00000 -0.00004 -0.00011 2.02996 R9 2.61053 0.00000 0.00000 0.00003 0.00003 2.61056 R10 2.03007 -0.00002 0.00000 -0.00004 -0.00011 2.02996 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.61053 0.00000 0.00000 0.00003 0.00003 2.61056 R13 2.03404 0.00000 0.00000 0.00001 0.00001 2.03405 R14 2.03007 -0.00002 0.00000 -0.00004 -0.00011 2.02996 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04413 0.00001 0.00000 -0.00017 -0.00018 4.04395 A1 2.08818 -0.00001 0.00000 -0.00008 -0.00008 2.08811 A2 2.07439 0.00000 0.00000 -0.00001 0.00003 2.07442 A3 2.00165 0.00000 0.00000 0.00000 -0.00006 2.00159 A4 2.12379 0.00000 0.00000 0.00000 -0.00003 2.12377 A5 2.04992 0.00000 0.00000 -0.00003 -0.00002 2.04990 A6 2.04992 0.00000 0.00000 -0.00003 -0.00002 2.04990 A7 1.80435 0.00000 0.00000 0.00008 0.00008 1.80443 A8 2.08818 -0.00001 0.00000 -0.00008 -0.00008 2.08811 A9 2.07439 0.00000 0.00000 -0.00001 0.00003 2.07442 A10 1.76397 0.00001 0.00000 0.00009 0.00010 1.76406 A11 1.59510 0.00000 0.00000 0.00002 0.00004 1.59514 A12 2.00165 0.00000 0.00000 0.00000 -0.00006 2.00159 A13 1.80435 0.00000 0.00000 0.00008 0.00008 1.80443 A14 1.59510 0.00000 0.00000 0.00003 0.00004 1.59514 A15 1.76397 0.00001 0.00000 0.00008 0.00010 1.76406 A16 2.07439 0.00000 0.00000 -0.00001 0.00003 2.07442 A17 2.08818 -0.00001 0.00000 -0.00008 -0.00008 2.08811 A18 2.00165 0.00000 0.00000 0.00000 -0.00006 2.00159 A19 2.12379 0.00000 0.00000 0.00000 -0.00003 2.12377 A20 2.04992 0.00000 0.00000 -0.00003 -0.00002 2.04990 A21 2.04992 0.00000 0.00000 -0.00003 -0.00002 2.04990 A22 2.07439 0.00000 0.00000 -0.00001 0.00003 2.07442 A23 2.08818 -0.00001 0.00000 -0.00008 -0.00008 2.08811 A24 2.00165 0.00000 0.00000 0.00000 -0.00006 2.00159 A25 1.80435 0.00000 0.00000 0.00008 0.00008 1.80443 A26 1.76397 0.00001 0.00000 0.00008 0.00010 1.76406 A27 1.59510 0.00000 0.00000 0.00003 0.00004 1.59514 A28 1.80435 0.00000 0.00000 0.00008 0.00008 1.80443 A29 1.59510 0.00000 0.00000 0.00002 0.00004 1.59514 A30 1.76397 0.00001 0.00000 0.00009 0.00010 1.76406 D1 3.07196 0.00000 0.00000 -0.00002 -0.00001 3.07195 D2 0.30363 0.00001 0.00000 0.00018 0.00018 0.30381 D3 -0.60079 -0.00001 0.00000 -0.00022 -0.00026 -0.60105 D4 2.91406 0.00000 0.00000 -0.00001 -0.00007 2.91400 D5 -1.13029 0.00001 0.00000 0.00018 0.00015 -1.13014 D6 -3.07196 0.00000 0.00000 0.00006 0.00001 -3.07195 D7 0.60079 0.00001 0.00000 0.00025 0.00026 0.60105 D8 1.63804 0.00000 0.00000 -0.00002 -0.00004 1.63800 D9 -0.30363 -0.00001 0.00000 -0.00014 -0.00018 -0.30381 D10 -2.91406 0.00000 0.00000 0.00005 0.00007 -2.91400 D11 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 D12 2.09668 0.00000 0.00000 -0.00004 0.00005 2.09673 D13 -2.17072 0.00000 0.00000 -0.00002 0.00001 -2.17071 D14 2.17072 0.00000 0.00000 -0.00006 -0.00001 2.17071 D15 -2.01578 0.00000 0.00000 -0.00006 0.00004 -2.01574 D16 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 D17 -2.09668 0.00000 0.00000 -0.00005 -0.00005 -2.09673 D18 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 D19 2.01578 0.00000 0.00000 -0.00003 -0.00004 2.01574 D20 1.13029 -0.00001 0.00000 -0.00014 -0.00015 1.13014 D21 -1.63804 0.00000 0.00000 0.00006 0.00004 -1.63800 D22 -0.60079 -0.00001 0.00000 -0.00022 -0.00026 -0.60105 D23 2.91406 0.00000 0.00000 -0.00001 -0.00007 2.91400 D24 3.07196 0.00000 0.00000 -0.00002 -0.00001 3.07195 D25 0.30363 0.00001 0.00000 0.00018 0.00018 0.30381 D26 0.60079 0.00001 0.00000 0.00025 0.00026 0.60105 D27 -3.07196 0.00000 0.00000 0.00006 0.00001 -3.07195 D28 -2.91406 0.00000 0.00000 0.00005 0.00007 -2.91400 D29 -0.30363 -0.00001 0.00000 -0.00014 -0.00018 -0.30381 D30 1.13029 -0.00001 0.00000 -0.00014 -0.00015 1.13014 D31 -1.63804 0.00000 0.00000 0.00006 0.00004 -1.63800 D32 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 D33 -2.09668 0.00000 0.00000 -0.00005 -0.00005 -2.09673 D34 2.17072 0.00000 0.00000 -0.00006 -0.00001 2.17071 D35 -2.17072 0.00000 0.00000 -0.00002 0.00001 -2.17071 D36 2.01578 0.00000 0.00000 -0.00003 -0.00004 2.01574 D37 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 D38 2.09668 0.00000 0.00000 -0.00004 0.00005 2.09673 D39 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 D40 -2.01578 0.00000 0.00000 -0.00006 0.00004 -2.01574 D41 -1.13029 0.00001 0.00000 0.00018 0.00015 -1.13014 D42 1.63804 0.00000 0.00000 -0.00002 -0.00004 1.63800 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-2.936493D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3382 1.507 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.086 1.1003 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0743 1.0878 1.0986 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 1.507 1.3382 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0917 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1401 1.5551 3.3889 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.1003 1.086 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0743 1.0986 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 1.507 1.3382 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0743 1.0986 1.0878 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.1003 1.086 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 1.3382 1.507 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0917 1.0917 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0743 1.0878 1.0986 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.086 1.1003 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1401 3.3889 1.5551 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.644 121.9982 113.038 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8538 121.7088 113.1397 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6863 116.2926 106.696 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6844 125.2212 125.2212 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4518 119.2001 115.5757 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4518 115.5757 119.2001 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3816 100.0 60.6854 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.644 113.038 121.9982 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8538 113.1397 121.7088 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.068 111.302 98.1602 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3926 112.7603 112.223 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6863 106.696 116.2926 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3816 100.0 60.6854 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3926 112.7603 112.223 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.068 111.302 98.1602 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8538 113.1397 121.7088 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.644 113.038 121.9982 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6863 106.696 116.2926 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6844 125.2212 125.2212 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4518 115.5757 119.2001 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4518 119.2001 115.5757 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8538 121.7088 113.1397 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.644 121.9982 113.038 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6863 116.2926 106.696 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3816 60.6854 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.068 98.1602 111.302 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3926 112.223 112.7603 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3816 60.6854 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3926 112.223 112.7603 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.068 98.1602 111.302 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0104 179.6368 -122.6333 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.3967 0.2939 58.0026 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4228 -0.5987 -1.2176 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9636 -179.9416 179.4183 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7607 -118.9525 -98.7796 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0104 122.6333 -179.6368 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4228 1.2176 0.5987 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.853 60.4116 80.5634 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3967 -58.0026 -0.2939 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9636 -179.4183 179.9416 -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) 120.1307 120.4449 114.9452 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3734 -119.6878 -122.2364 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3734 119.6878 122.2364 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4959 -119.8673 -122.8184 -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) -120.1307 -120.4449 -114.9452 -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) 115.4959 119.8673 122.8184 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7607 118.9525 98.7796 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.853 -60.4116 -80.5634 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4228 -1.2176 -0.5987 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9636 179.4183 -179.9416 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0104 -122.6333 179.6368 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3967 58.0026 0.2939 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4228 0.5987 1.2176 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0104 -179.6368 122.6333 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9636 179.9416 -179.4183 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.3967 -0.2939 -58.0026 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7607 98.7796 118.9525 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.853 -80.5634 -60.4116 -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) -120.1307 -114.9452 -120.4449 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3734 122.2364 119.6878 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3734 -122.2364 -119.6878 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4959 122.8184 119.8673 -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) 120.1307 114.9452 120.4449 -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) -115.4959 -122.8184 -119.8673 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7607 -98.7796 -118.9525 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.853 80.5634 60.4116 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081183 -0.582390 0.228239 2 6 0 0.103580 0.336615 1.242954 3 6 0 1.195831 0.276227 2.086573 4 6 0 0.911016 -1.567922 3.134357 5 6 0 -0.266335 -2.058545 2.603803 6 6 0 -0.365999 -2.426540 1.276023 7 1 0 -0.973957 -0.543683 -0.367402 8 1 0 -0.762446 0.873326 1.590092 9 1 0 -1.179549 -1.827370 3.124536 10 1 0 0.488796 -2.863024 0.793469 11 1 0 -1.313649 -2.743151 0.882263 12 1 0 0.780561 -0.973880 -0.279879 13 1 0 1.274299 0.967961 2.904300 14 1 0 2.136518 -0.062184 1.693333 15 1 0 1.844753 -1.951329 2.766682 16 1 0 0.934607 -1.231507 4.153964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381432 0.000000 3 C 2.412757 1.381432 0.000000 4 C 3.225097 2.802966 2.140060 0.000000 5 C 2.802966 2.779486 2.802966 1.381432 0.000000 6 C 2.140060 2.802966 3.225097 2.412757 1.381432 7 H 1.073933 2.128205 3.376718 4.106641 3.409339 8 H 2.106625 1.076366 2.106625 3.338401 3.141592 9 H 3.338401 3.141592 3.338401 2.106625 1.076366 10 H 2.417778 3.253939 3.467984 2.708378 2.120075 11 H 2.572082 3.409339 4.106641 3.376718 2.128205 12 H 1.074268 2.120075 2.708378 3.467984 3.253939 13 H 3.376718 2.128205 1.073933 2.572082 3.409339 14 H 2.708378 2.120075 1.074268 2.417778 3.253939 15 H 3.467984 3.253939 2.417778 1.074268 2.120075 16 H 4.106641 3.409339 2.572082 1.073933 2.128205 6 7 8 9 10 6 C 0.000000 7 H 2.572082 0.000000 8 H 3.338401 2.425784 0.000000 9 H 2.106625 3.726091 3.134047 0.000000 10 H 1.074268 2.977685 4.020015 3.047922 0.000000 11 H 1.073933 2.552393 3.726091 2.425784 1.808608 12 H 2.417778 1.808608 3.047922 4.020015 2.192275 13 H 4.106641 4.247794 2.425784 3.726091 4.443993 14 H 3.467984 3.762117 3.047922 4.020015 3.371861 15 H 2.708378 4.443993 4.020015 3.047922 2.561909 16 H 3.376718 4.955650 3.726091 2.425784 3.762117 11 12 13 14 15 11 H 0.000000 12 H 2.977685 0.000000 13 H 4.955650 3.762117 0.000000 14 H 4.443993 2.561909 1.808608 0.000000 15 H 3.762117 3.371861 2.977685 2.192275 0.000000 16 H 4.247794 4.443993 2.552393 2.977685 1.808608 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 1.206378 1.070030 0.178354 2 6 0 0.000000 1.389743 -0.413920 3 6 0 -1.206378 1.070030 0.178354 4 6 0 -1.206378 -1.070030 0.178354 5 6 0 0.000000 -1.389743 -0.413920 6 6 0 1.206378 -1.070030 0.178354 7 1 0 2.123897 1.276197 -0.340284 8 1 0 0.000000 1.567024 -1.475586 9 1 0 0.000000 -1.567024 -1.475586 10 1 0 1.280954 -1.096138 1.249712 11 1 0 2.123897 -1.276197 -0.340284 12 1 0 1.280954 1.096138 1.249712 13 1 0 -2.123897 1.276197 -0.340284 14 1 0 -1.280954 1.096138 1.249712 15 1 0 -1.280954 -1.096138 1.249712 16 1 0 -2.123897 -1.276197 -0.340284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349408 3.7587166 2.3801932 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03910 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54066 -0.52288 -0.50445 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31346 -0.29215 Alpha virt. eigenvalues -- 0.14565 0.17065 0.26438 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35699 0.37639 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43028 0.48107 0.53554 Alpha virt. eigenvalues -- 0.59316 0.63306 0.84104 0.87176 0.96817 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00486 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08305 1.09472 1.12982 1.16181 1.18650 Alpha virt. eigenvalues -- 1.25692 1.25786 1.31745 1.32586 1.32652 Alpha virt. eigenvalues -- 1.36835 1.37296 1.37361 1.40833 1.41336 Alpha virt. eigenvalues -- 1.43861 1.46683 1.47396 1.61229 1.78588 Alpha virt. eigenvalues -- 1.84863 1.86654 1.97389 2.11072 2.63468 Alpha virt. eigenvalues -- 2.69573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342099 0.439232 -0.105806 -0.020010 -0.032991 0.081172 2 C 0.439232 5.281997 0.439232 -0.032991 -0.086046 -0.032991 3 C -0.105806 0.439232 5.342099 0.081172 -0.032991 -0.020010 4 C -0.020010 -0.032991 0.081172 5.342099 0.439232 -0.105806 5 C -0.032991 -0.086046 -0.032991 0.439232 5.281997 0.439232 6 C 0.081172 -0.032991 -0.020010 -0.105806 0.439232 5.342099 7 H 0.392459 -0.044224 0.003246 0.000120 0.000417 -0.009492 8 H -0.043464 0.407755 -0.043464 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043464 0.407755 -0.043464 10 H -0.016279 -0.000075 0.000332 0.000910 -0.054307 0.395191 11 H -0.009492 0.000417 0.000120 0.003246 -0.044224 0.392459 12 H 0.395191 -0.054307 0.000910 0.000332 -0.000075 -0.016279 13 H 0.003246 -0.044224 0.392459 -0.009492 0.000417 0.000120 14 H 0.000910 -0.054307 0.395191 -0.016279 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016279 0.395191 -0.054307 0.000910 16 H 0.000120 0.000417 -0.009492 0.392459 -0.044224 0.003246 7 8 9 10 11 12 1 C 0.392459 -0.043464 0.000474 -0.016279 -0.009492 0.395191 2 C -0.044224 0.407755 -0.000293 -0.000075 0.000417 -0.054307 3 C 0.003246 -0.043464 0.000474 0.000332 0.000120 0.000910 4 C 0.000120 0.000474 -0.043464 0.000910 0.003246 0.000332 5 C 0.000417 -0.000293 0.407755 -0.054307 -0.044224 -0.000075 6 C -0.009492 0.000474 -0.043464 0.395191 0.392459 -0.016279 7 H 0.468327 -0.002369 -0.000007 0.000226 -0.000081 -0.023484 8 H -0.002369 0.469731 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469731 0.002374 -0.002369 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477432 -0.023484 -0.001575 11 H -0.000081 -0.000007 -0.002369 -0.023484 0.468327 0.000226 12 H -0.023484 0.002374 -0.000006 -0.001575 0.000226 0.477432 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000910 0.000332 0.000120 2 C -0.044224 -0.054307 -0.000075 0.000417 3 C 0.392459 0.395191 -0.016279 -0.009492 4 C -0.009492 -0.016279 0.395191 0.392459 5 C 0.000417 -0.000075 -0.054307 -0.044224 6 C 0.000120 0.000332 0.000910 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002369 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468327 -0.023484 0.000226 -0.000081 14 H -0.023484 0.477432 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477432 -0.023484 16 H -0.000081 0.000226 -0.023484 0.468327 Mulliken atomic charges: 1 1 C -0.427194 2 C -0.219516 3 C -0.427194 4 C -0.427194 5 C -0.219516 6 C -0.427194 7 H 0.214952 8 H 0.208762 9 H 0.208762 10 H 0.217618 11 H 0.214952 12 H 0.217618 13 H 0.214952 14 H 0.217618 15 H 0.217618 16 H 0.214952 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005377 2 C -0.010754 3 C 0.005377 4 C 0.005377 5 C -0.010754 6 C 0.005377 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): = 587.7970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7145 YY= -44.8235 ZZ= -36.1431 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1792 YY= -5.9298 ZZ= 2.7506 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4127 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4210 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2481 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7657 YYYY= -435.1816 ZZZZ= -89.1419 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4740 XXZZ= -68.2318 YYZZ= -75.9982 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288318883151D+02 E-N=-9.960093598264D+02 KE= 2.312135536366D+02 Symmetry A1 KE= 7.439062434775D+01 Symmetry A2 KE= 3.974677897943D+01 Symmetry B1 KE= 4.104601799869D+01 Symmetry B2 KE= 7.603013231075D+01 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 C,4,B4,1,A3,2,D2,0 C,5,B5,4,A4,1,D3,0 H,1,B6,6,A5,5,D4,0 H,2,B7,1,A6,6,D5,0 H,5,B8,4,A7,6,D6,0 H,6,B9,5,A8,4,D7,0 H,6,B10,5,A9,4,D8,0 H,1,B11,6,A10,5,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,4,B14,5,A13,6,D12,0 H,4,B15,5,A14,6,D13,0 Variables: B1=1.38143154 B2=1.38143154 B3=3.22509727 B4=1.38143154 B5=1.38143154 B6=1.07393257 B7=1.07636573 B8=1.07636573 B9=1.07426776 B10=1.07393257 B11=1.07426776 B12=1.07393257 B13=1.07426776 B14=1.07426776 B15=1.07393257 A1=121.68441861 A2=60.01682239 A3=60.01682239 A4=121.68441861 A5=101.06797294 A6=117.45180061 A7=117.45180061 A8=118.85384922 A9=119.64400836 A10=91.39257046 A11=119.64400836 A12=118.85384922 A13=118.85384922 A14=119.64400836 D1=42.3874271 D2=120.66292784 D3=42.3874271 D4=-124.37337342 D5=-93.85295413 D6=-158.61367608 D7=34.42275855 D8=-176.01039605 D9=120.13070296 D10=-176.01039605 D11=34.42275855 D12=-34.42275855 D13=176.01039605 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|23-Feb-2009|0||# opt=qst2 freq hf/3-21g geom=connectivity||Boat TS Opt||0,1|C,-0.0811830583,-0.58239 01039,0.2282392694|C,0.103579995,0.3366148947,1.2429537768|C,1.1958313 109,0.2762272552,2.0865730633|C,0.9110156869,-1.5679222022,3.134357044 7|C,-0.2663352437,-2.0585450933,2.6038034944|C,-0.3659986823,-2.426539 5613,1.2760232509|H,-0.9739567054,-0.5436830436,-0.3674016794|H,-0.762 4455009,0.8733256006,1.5900915599|H,-1.17954853,-1.8273700769,3.124536 4273|H,0.488796193,-2.8630240515,0.7934693982|H,-1.3136487636,-2.74315 1303,0.8822625496|H,0.7805609737,-0.973879578,-0.279879245|H,1.2742994 269,0.9679614527,2.9043002282|H,2.1365180312,-0.0621840672,1.693333338 6|H,1.8447532504,-1.9513285407,2.7666819818|H,0.9346073687,-1.23150680 68,4.1539644572||Version=IA32W-G03RevE.01|State=1-A1|HF=-231.6028025|R MSD=2.474e-009|RMSF=1.060e-005|Thermal=0.|Dipole=0.0521915,-0.0225249, -0.0254578|PG=C02V [SGV(C2H2),X(C4H8)]||@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 8 minutes 23.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 23 10:14:49 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; ----------- Boat TS Opt ----------- Redundant internal coordinates taken from checkpoint file: boat_ts_opt_new.chk Charge = 0 Multiplicity = 1 C,0,-0.0811830583,-0.5823901039,0.2282392694 C,0,0.103579995,0.3366148947,1.2429537768 C,0,1.1958313109,0.2762272552,2.0865730633 C,0,0.9110156869,-1.5679222022,3.1343570447 C,0,-0.2663352437,-2.0585450933,2.6038034944 C,0,-0.3659986823,-2.4265395613,1.2760232509 H,0,-0.9739567054,-0.5436830436,-0.3674016794 H,0,-0.7624455009,0.8733256006,1.5900915599 H,0,-1.17954853,-1.8273700769,3.1245364273 H,0,0.488796193,-2.8630240515,0.7934693982 H,0,-1.3136487636,-2.743151303,0.8822625496 H,0,0.7805609737,-0.973879578,-0.279879245 H,0,1.2742994269,0.9679614527,2.9043002282 H,0,2.1365180312,-0.0621840672,1.6933333386 H,0,1.8447532504,-1.9513285407,2.7666819818 H,0,0.9346073687,-1.2315068068,4.1539644572 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1401 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1401 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.644 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8538 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6863 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6844 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4518 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4518 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3816 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.644 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8538 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.068 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3926 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6863 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3816 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3926 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.068 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8538 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.644 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6863 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6844 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4518 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4518 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8538 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.644 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6863 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3816 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.068 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3926 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3816 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3926 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.068 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0104 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.3967 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4228 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9636 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7607 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.0104 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4228 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.853 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.3967 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9636 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1307 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3734 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3734 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.4959 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1307 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.4959 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7607 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.853 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4228 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9636 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.0104 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.3967 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4228 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0104 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9636 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.3967 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7607 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.853 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1307 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3734 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3734 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.4959 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1307 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.4959 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7607 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.853 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 -0.081183 -0.582390 0.228239 2 6 0 0.103580 0.336615 1.242954 3 6 0 1.195831 0.276227 2.086573 4 6 0 0.911016 -1.567922 3.134357 5 6 0 -0.266335 -2.058545 2.603803 6 6 0 -0.365999 -2.426540 1.276023 7 1 0 -0.973957 -0.543683 -0.367402 8 1 0 -0.762446 0.873326 1.590092 9 1 0 -1.179549 -1.827370 3.124536 10 1 0 0.488796 -2.863024 0.793469 11 1 0 -1.313649 -2.743151 0.882263 12 1 0 0.780561 -0.973880 -0.279879 13 1 0 1.274299 0.967961 2.904300 14 1 0 2.136518 -0.062184 1.693333 15 1 0 1.844753 -1.951329 2.766682 16 1 0 0.934607 -1.231507 4.153964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381432 0.000000 3 C 2.412757 1.381432 0.000000 4 C 3.225097 2.802966 2.140060 0.000000 5 C 2.802966 2.779486 2.802966 1.381432 0.000000 6 C 2.140060 2.802966 3.225097 2.412757 1.381432 7 H 1.073933 2.128205 3.376718 4.106641 3.409339 8 H 2.106625 1.076366 2.106625 3.338401 3.141592 9 H 3.338401 3.141592 3.338401 2.106625 1.076366 10 H 2.417778 3.253939 3.467984 2.708378 2.120075 11 H 2.572082 3.409339 4.106641 3.376718 2.128205 12 H 1.074268 2.120075 2.708378 3.467984 3.253939 13 H 3.376718 2.128205 1.073933 2.572082 3.409339 14 H 2.708378 2.120075 1.074268 2.417778 3.253939 15 H 3.467984 3.253939 2.417778 1.074268 2.120075 16 H 4.106641 3.409339 2.572082 1.073933 2.128205 6 7 8 9 10 6 C 0.000000 7 H 2.572082 0.000000 8 H 3.338401 2.425784 0.000000 9 H 2.106625 3.726091 3.134047 0.000000 10 H 1.074268 2.977685 4.020015 3.047922 0.000000 11 H 1.073933 2.552393 3.726091 2.425784 1.808608 12 H 2.417778 1.808608 3.047922 4.020015 2.192275 13 H 4.106641 4.247794 2.425784 3.726091 4.443993 14 H 3.467984 3.762117 3.047922 4.020015 3.371861 15 H 2.708378 4.443993 4.020015 3.047922 2.561909 16 H 3.376718 4.955650 3.726091 2.425784 3.762117 11 12 13 14 15 11 H 0.000000 12 H 2.977685 0.000000 13 H 4.955650 3.762117 0.000000 14 H 4.443993 2.561909 1.808608 0.000000 15 H 3.762117 3.371861 2.977685 2.192275 0.000000 16 H 4.247794 4.443993 2.552393 2.977685 1.808608 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 1.206378 1.070030 0.178354 2 6 0 0.000000 1.389743 -0.413920 3 6 0 -1.206378 1.070030 0.178354 4 6 0 -1.206378 -1.070030 0.178354 5 6 0 0.000000 -1.389743 -0.413920 6 6 0 1.206378 -1.070030 0.178354 7 1 0 2.123897 1.276197 -0.340284 8 1 0 0.000000 1.567024 -1.475586 9 1 0 0.000000 -1.567024 -1.475586 10 1 0 1.280954 -1.096138 1.249712 11 1 0 2.123897 -1.276197 -0.340284 12 1 0 1.280954 1.096138 1.249712 13 1 0 -2.123897 1.276197 -0.340284 14 1 0 -1.280954 1.096138 1.249712 15 1 0 -1.280954 -1.096138 1.249712 16 1 0 -2.123897 -1.276197 -0.340284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349408 3.7587166 2.3801932 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8318883151 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: boat_ts_opt_new.chk Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602802482 A.U. after 1 cycles Convg = 0.5064D-09 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652374. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652566. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 17 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.48D-15 Conv= 1.00D-12. Inverted reduced A of dimension 134 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03910 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54066 -0.52288 -0.50445 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31346 -0.29215 Alpha virt. eigenvalues -- 0.14565 0.17065 0.26438 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35699 0.37639 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43028 0.48107 0.53554 Alpha virt. eigenvalues -- 0.59316 0.63306 0.84104 0.87176 0.96817 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00486 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08305 1.09472 1.12982 1.16181 1.18650 Alpha virt. eigenvalues -- 1.25692 1.25786 1.31745 1.32586 1.32652 Alpha virt. eigenvalues -- 1.36835 1.37296 1.37361 1.40833 1.41336 Alpha virt. eigenvalues -- 1.43861 1.46683 1.47396 1.61229 1.78588 Alpha virt. eigenvalues -- 1.84863 1.86654 1.97389 2.11072 2.63468 Alpha virt. eigenvalues -- 2.69573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342099 0.439232 -0.105806 -0.020010 -0.032991 0.081172 2 C 0.439232 5.281997 0.439232 -0.032991 -0.086046 -0.032991 3 C -0.105806 0.439232 5.342099 0.081172 -0.032991 -0.020010 4 C -0.020010 -0.032991 0.081172 5.342099 0.439232 -0.105806 5 C -0.032991 -0.086046 -0.032991 0.439232 5.281997 0.439232 6 C 0.081172 -0.032991 -0.020010 -0.105806 0.439232 5.342099 7 H 0.392459 -0.044224 0.003246 0.000120 0.000417 -0.009492 8 H -0.043464 0.407755 -0.043464 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043464 0.407755 -0.043464 10 H -0.016279 -0.000075 0.000332 0.000910 -0.054307 0.395191 11 H -0.009492 0.000417 0.000120 0.003246 -0.044224 0.392459 12 H 0.395191 -0.054307 0.000910 0.000332 -0.000075 -0.016279 13 H 0.003246 -0.044224 0.392459 -0.009492 0.000417 0.000120 14 H 0.000910 -0.054307 0.395191 -0.016279 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016279 0.395191 -0.054307 0.000910 16 H 0.000120 0.000417 -0.009492 0.392459 -0.044224 0.003246 7 8 9 10 11 12 1 C 0.392459 -0.043464 0.000474 -0.016279 -0.009492 0.395191 2 C -0.044224 0.407755 -0.000293 -0.000075 0.000417 -0.054307 3 C 0.003246 -0.043464 0.000474 0.000332 0.000120 0.000910 4 C 0.000120 0.000474 -0.043464 0.000910 0.003246 0.000332 5 C 0.000417 -0.000293 0.407755 -0.054307 -0.044224 -0.000075 6 C -0.009492 0.000474 -0.043464 0.395191 0.392459 -0.016279 7 H 0.468327 -0.002369 -0.000007 0.000226 -0.000081 -0.023484 8 H -0.002369 0.469731 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469731 0.002374 -0.002369 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477432 -0.023484 -0.001575 11 H -0.000081 -0.000007 -0.002369 -0.023484 0.468327 0.000226 12 H -0.023484 0.002374 -0.000006 -0.001575 0.000226 0.477432 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000910 0.000332 0.000120 2 C -0.044224 -0.054307 -0.000075 0.000417 3 C 0.392459 0.395191 -0.016279 -0.009492 4 C -0.009492 -0.016279 0.395191 0.392459 5 C 0.000417 -0.000075 -0.054307 -0.044224 6 C 0.000120 0.000332 0.000910 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002369 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468327 -0.023484 0.000226 -0.000081 14 H -0.023484 0.477432 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477432 -0.023484 16 H -0.000081 0.000226 -0.023484 0.468327 Mulliken atomic charges: 1 1 C -0.427194 2 C -0.219516 3 C -0.427194 4 C -0.427194 5 C -0.219516 6 C -0.427194 7 H 0.214952 8 H 0.208762 9 H 0.208762 10 H 0.217618 11 H 0.214952 12 H 0.217618 13 H 0.214952 14 H 0.217618 15 H 0.217618 16 H 0.214952 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005377 2 C -0.010754 3 C 0.005377 4 C 0.005377 5 C -0.010754 6 C 0.005377 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 0.064375 2 C -0.168867 3 C 0.064375 4 C 0.064375 5 C -0.168867 6 C 0.064375 7 H 0.004932 8 H 0.022891 9 H 0.022891 10 H 0.003681 11 H 0.004932 12 H 0.003681 13 H 0.004932 14 H 0.003681 15 H 0.003681 16 H 0.004932 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072988 2 C -0.145976 3 C 0.072988 4 C 0.072988 5 C -0.145976 6 C 0.072988 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): = 587.7970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7145 YY= -44.8235 ZZ= -36.1431 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1792 YY= -5.9298 ZZ= 2.7506 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4127 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4210 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2481 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7657 YYYY= -435.1816 ZZZZ= -89.1419 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4740 XXZZ= -68.2318 YYZZ= -75.9982 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288318883151D+02 E-N=-9.960093598437D+02 KE= 2.312135536469D+02 Symmetry A1 KE= 7.439062435508D+01 Symmetry A2 KE= 3.974677897432D+01 Symmetry B1 KE= 4.104601800227D+01 Symmetry B2 KE= 7.603013231525D+01 Exact polarizability: 74.239 0.000 63.748 0.000 0.000 50.335 Approx polarizability: 74.161 0.000 59.556 0.000 0.000 47.596 Full mass-weighted force constant matrix: Low frequencies --- -839.9173 -1.4300 -0.0082 -0.0019 0.0032 0.8885 Low frequencies --- 2.8881 155.3249 382.0097 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1563874 6.2441196 0.3270933 Diagonal vibrational hyperpolarizability: -0.0000040 0.0000940 -0.5262515 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 A2 A1 Frequencies -- -839.9173 155.3249 382.0097 Red. masses -- 8.4550 2.2251 5.3933 Frc consts -- 3.5143 0.0316 0.4637 IR Inten -- 1.6134 0.0000 0.0609 Raman Activ -- 27.0134 0.1943 42.1461 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.40 -0.03 -0.04 -0.01 0.16 0.01 0.29 0.00 2 6 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 0.00 3 6 -0.06 -0.40 0.03 -0.04 0.01 -0.16 -0.01 0.29 0.00 4 6 -0.06 0.40 0.03 0.04 0.01 0.16 -0.01 -0.29 0.00 5 6 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 0.00 6 6 -0.06 -0.40 -0.03 0.04 -0.01 -0.16 0.01 -0.29 0.00 7 1 0.01 0.02 -0.03 0.04 0.05 0.33 0.02 0.28 0.01 8 1 0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.36 0.03 9 1 0.05 0.00 0.00 -0.19 0.00 0.00 0.00 -0.36 0.03 10 1 -0.06 0.27 -0.03 0.22 -0.12 -0.17 0.00 -0.08 0.00 11 1 0.01 -0.02 -0.03 -0.04 0.05 -0.33 0.02 -0.28 0.01 12 1 -0.06 -0.27 -0.03 -0.22 -0.12 0.17 0.00 0.08 0.00 13 1 0.01 -0.02 0.03 0.04 -0.05 -0.33 -0.02 0.28 0.01 14 1 -0.06 0.27 0.03 -0.22 0.12 -0.17 0.00 0.08 0.00 15 1 -0.06 -0.27 0.03 0.22 0.12 0.17 0.00 -0.08 0.00 16 1 0.01 0.02 0.03 -0.04 -0.05 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 395.2056 441.8285 459.2566 Red. masses -- 4.5462 2.1411 2.1544 Frc consts -- 0.4184 0.2463 0.2677 IR Inten -- 0.0000 12.1903 0.0034 Raman Activ -- 21.0874 18.1966 1.7955 Depolar (P) -- 0.7500 0.7500 0.1169 Depolar (U) -- 0.8571 0.8571 0.2093 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.04 0.00 -0.08 -0.09 0.05 -0.07 -0.05 2 6 0.14 0.00 0.00 0.00 0.15 0.01 0.00 0.14 0.12 3 6 0.16 -0.21 -0.04 0.00 -0.08 -0.09 -0.05 -0.07 -0.05 4 6 -0.16 -0.21 0.04 0.00 -0.08 0.09 -0.05 0.07 -0.05 5 6 -0.14 0.00 0.00 0.00 0.15 -0.01 0.00 -0.14 0.12 6 6 -0.16 0.21 -0.04 0.00 -0.08 0.09 0.05 0.07 -0.05 7 1 0.16 0.23 0.04 0.00 -0.04 -0.09 -0.02 0.03 -0.14 8 1 0.17 0.00 0.00 0.00 0.54 0.07 0.00 0.47 0.17 9 1 -0.17 0.00 0.00 0.00 0.54 -0.07 0.00 -0.47 0.17 10 1 -0.17 0.22 -0.04 -0.06 -0.24 0.09 0.20 0.18 -0.06 11 1 -0.16 0.23 -0.04 0.00 -0.04 0.09 -0.02 -0.03 -0.14 12 1 0.17 0.22 0.04 0.06 -0.24 -0.09 0.20 -0.18 -0.06 13 1 0.16 -0.23 -0.04 0.00 -0.04 -0.09 0.02 0.03 -0.14 14 1 0.17 -0.22 -0.04 -0.06 -0.24 -0.09 -0.20 -0.18 -0.06 15 1 -0.17 -0.22 0.04 0.06 -0.24 0.09 -0.20 0.18 -0.06 16 1 -0.16 -0.23 0.04 0.00 -0.04 0.09 0.02 -0.03 -0.14 7 8 9 B2 A1 A1 Frequencies -- 459.8350 494.2294 858.5030 Red. masses -- 1.7180 1.8142 1.4368 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.7876 0.0414 0.1263 Raman Activ -- 0.6337 8.1954 5.1414 Depolar (P) -- 0.7500 0.1988 0.7303 Depolar (U) -- 0.8571 0.3317 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.03 0.09 0.05 -0.02 -0.03 0.00 0.01 2 6 0.00 -0.03 0.12 0.00 -0.10 0.08 0.00 0.13 0.00 3 6 -0.09 0.01 -0.03 -0.09 0.05 -0.02 0.03 0.00 0.01 4 6 0.09 0.01 0.03 -0.09 -0.05 -0.02 0.03 0.00 0.01 5 6 0.00 -0.03 -0.12 0.00 0.10 0.08 0.00 -0.13 0.00 6 6 -0.09 0.01 0.03 0.09 -0.05 -0.02 -0.03 0.00 0.01 7 1 -0.04 -0.03 -0.28 -0.03 -0.01 -0.25 -0.03 -0.38 -0.13 8 1 0.00 -0.13 0.10 0.00 -0.31 0.04 0.00 -0.23 -0.07 9 1 0.00 -0.13 -0.10 0.00 0.31 0.04 0.00 0.23 -0.07 10 1 -0.36 0.09 0.05 0.32 -0.12 -0.04 0.08 -0.21 0.00 11 1 0.04 -0.03 0.28 -0.03 0.01 -0.25 -0.03 0.38 -0.13 12 1 0.36 0.09 -0.05 0.32 0.12 -0.04 0.08 0.21 0.00 13 1 0.04 -0.03 -0.28 0.03 -0.01 -0.25 0.03 -0.38 -0.13 14 1 -0.36 0.09 -0.05 -0.32 0.12 -0.04 -0.08 0.21 0.00 15 1 0.36 0.09 0.05 -0.32 -0.12 -0.04 -0.08 -0.21 0.00 16 1 -0.04 -0.03 0.28 0.03 0.01 -0.25 0.03 0.38 -0.13 10 11 12 B1 B2 B1 Frequencies -- 865.4639 872.0809 886.0953 Red. masses -- 1.2601 1.4577 1.0881 Frc consts -- 0.5561 0.6532 0.5034 IR Inten -- 15.9088 71.7871 7.3759 Raman Activ -- 1.1373 6.2480 0.6244 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.03 -0.03 -0.03 0.02 -0.02 0.01 0.03 2 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 3 6 -0.03 0.04 0.03 0.03 -0.03 0.02 -0.02 -0.01 -0.03 4 6 -0.03 -0.04 0.03 -0.03 -0.03 -0.02 -0.02 0.01 -0.03 5 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 6 6 -0.03 0.04 -0.03 0.03 -0.03 -0.02 -0.02 -0.01 0.03 7 1 0.06 -0.29 0.04 0.01 -0.38 -0.04 -0.07 -0.37 -0.20 8 1 0.06 0.00 0.00 0.00 -0.39 -0.09 0.09 0.00 0.00 9 1 0.06 0.00 0.00 0.00 -0.39 0.09 0.09 0.00 0.00 10 1 -0.12 0.37 -0.03 -0.02 0.12 -0.02 0.18 -0.18 0.02 11 1 0.06 0.29 0.04 -0.01 -0.38 0.04 -0.07 0.37 -0.20 12 1 -0.12 -0.37 -0.03 0.02 0.12 0.02 0.18 0.18 0.02 13 1 0.06 0.29 -0.04 -0.01 -0.38 -0.04 -0.07 0.37 0.20 14 1 -0.12 0.37 0.03 -0.02 0.12 0.02 0.18 -0.18 -0.02 15 1 -0.12 -0.37 0.03 0.02 0.12 -0.02 0.18 0.18 -0.02 16 1 0.06 -0.29 -0.04 0.01 -0.38 0.04 -0.07 -0.37 0.20 13 14 15 A2 A2 A1 Frequencies -- 981.2635 1085.2483 1105.8588 Red. masses -- 1.2294 1.0423 1.8276 Frc consts -- 0.6974 0.7233 1.3168 IR Inten -- 0.0000 0.0000 2.6500 Raman Activ -- 0.7797 3.8304 7.1296 Depolar (P) -- 0.7500 0.7500 0.0484 Depolar (U) -- 0.8571 0.8571 0.0923 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.07 -0.01 -0.01 0.02 -0.11 0.04 0.01 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.02 3 6 0.03 0.00 0.07 -0.01 0.01 -0.02 0.11 0.04 0.01 4 6 -0.03 0.00 -0.07 0.01 0.01 0.02 0.11 -0.04 0.01 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.02 6 6 -0.03 0.00 0.07 0.01 -0.01 -0.02 -0.11 -0.04 0.01 7 1 0.11 0.27 0.19 -0.15 0.25 -0.14 -0.20 -0.18 -0.23 8 1 -0.14 0.00 0.00 0.19 0.00 0.00 0.00 0.41 0.11 9 1 0.14 0.00 0.00 -0.19 0.00 0.00 0.00 -0.41 0.11 10 1 0.20 -0.27 0.04 -0.26 -0.24 -0.01 0.07 0.09 -0.01 11 1 -0.11 0.27 -0.19 0.15 0.25 0.14 -0.20 0.18 -0.23 12 1 -0.20 -0.27 -0.04 0.26 -0.24 0.01 0.07 -0.09 -0.01 13 1 0.11 -0.27 -0.19 -0.15 -0.25 0.14 0.20 -0.18 -0.23 14 1 -0.20 0.27 0.04 0.26 0.24 -0.01 -0.07 -0.09 -0.01 15 1 0.20 0.27 -0.04 -0.26 0.24 0.01 -0.07 0.09 -0.01 16 1 -0.11 -0.27 0.19 0.15 -0.25 -0.14 0.20 0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1119.3111 1131.1575 1160.6939 Red. masses -- 1.0767 1.9130 1.2596 Frc consts -- 0.7947 1.4422 0.9998 IR Inten -- 0.2044 26.4702 0.1529 Raman Activ -- 0.0001 0.1130 19.3294 Depolar (P) -- 0.7500 0.7500 0.3195 Depolar (U) -- 0.8571 0.8571 0.4843 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 -- 1162.5637 1188.2569 1198.1705 Red. masses -- 1.2211 1.2188 1.2364 Frc consts -- 0.9724 1.0139 1.0458 IR Inten -- 31.4909 0.0000 0.0000 Raman Activ -- 2.9770 5.4162 6.9347 Depolar (P) -- 0.7500 0.1503 0.7500 Depolar (U) -- 0.8571 0.2614 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.04 -0.02 0.02 0.01 -0.07 0.00 2 6 0.00 -0.06 -0.04 0.00 -0.03 -0.05 0.01 0.00 0.00 3 6 -0.02 0.03 0.03 -0.04 -0.02 0.02 0.01 0.07 0.00 4 6 0.02 0.03 -0.03 -0.04 0.02 0.02 -0.01 0.07 0.00 5 6 0.00 -0.06 0.04 0.00 0.03 -0.05 -0.01 0.00 0.00 6 6 -0.02 0.03 -0.03 0.04 0.02 0.02 -0.01 -0.07 0.00 7 1 0.07 -0.35 -0.02 0.05 -0.03 0.02 -0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.44 0.03 0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.03 -0.02 0.00 0.00 10 1 -0.02 0.09 -0.03 0.02 -0.38 0.03 0.02 0.36 0.00 11 1 -0.07 -0.35 0.02 0.05 0.03 0.02 0.05 0.33 -0.04 12 1 0.02 0.09 0.03 0.02 0.38 0.03 -0.02 0.36 0.00 13 1 -0.07 -0.35 -0.02 -0.05 -0.03 0.02 -0.05 -0.33 -0.04 14 1 -0.02 0.09 0.03 -0.02 0.38 0.03 -0.02 -0.36 0.00 15 1 0.02 0.09 -0.03 -0.02 -0.38 0.03 0.02 -0.36 0.00 16 1 0.07 -0.35 0.02 -0.05 0.03 0.02 0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1218.5109 1396.5648 1403.1428 Red. masses -- 1.2706 1.4487 2.0929 Frc consts -- 1.1115 1.6648 2.4278 IR Inten -- 20.3827 3.5342 2.1070 Raman Activ -- 3.2435 7.0421 2.6115 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 -0.05 -0.02 -0.05 0.02 -0.03 0.09 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 -0.17 3 6 0.03 0.07 0.00 -0.05 0.02 0.05 -0.02 -0.03 0.09 4 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 0.02 -0.03 -0.09 5 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 0.17 6 6 0.03 0.07 0.00 -0.05 0.02 -0.05 -0.02 -0.03 -0.09 7 1 -0.05 -0.13 -0.09 -0.08 0.11 -0.06 -0.07 0.15 -0.04 8 1 0.00 -0.15 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 9 1 0.00 -0.15 0.02 0.50 0.00 0.00 0.00 0.04 0.18 10 1 -0.06 -0.45 0.01 -0.20 -0.23 -0.05 -0.41 -0.06 -0.07 11 1 0.05 -0.13 0.09 -0.08 -0.11 -0.06 0.07 0.15 0.04 12 1 0.06 -0.45 -0.01 -0.20 0.23 -0.05 0.41 -0.06 0.07 13 1 0.05 -0.13 -0.09 -0.08 -0.11 0.06 0.07 0.15 -0.04 14 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 15 1 0.06 -0.45 0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 16 1 -0.05 -0.13 0.09 -0.08 0.11 0.06 -0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.6960 1423.6083 1583.0197 Red. masses -- 1.8758 1.3467 1.3352 Frc consts -- 2.2213 1.6081 1.9714 IR Inten -- 0.1061 0.0000 10.4186 Raman Activ -- 9.9371 8.8749 0.0176 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0954 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 -- 1599.7665 1671.4730 1687.1182 Red. masses -- 1.1983 1.2691 1.5069 Frc consts -- 1.8069 2.0890 2.5271 IR Inten -- 0.0000 0.5763 0.0558 Raman Activ -- 9.3417 3.5393 23.4362 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 -- 1687.1876 1747.6259 3302.0222 Red. masses -- 1.2401 2.8549 1.0706 Frc consts -- 2.0799 5.1374 6.8775 IR Inten -- 8.4668 0.0000 0.3147 Raman Activ -- 10.5256 22.2689 20.5001 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 0.12 -0.02 0.03 0.02 0.00 0.01 2 6 0.00 -0.02 0.03 -0.22 0.00 0.00 0.00 -0.01 0.04 3 6 0.06 0.01 -0.04 0.12 0.02 -0.03 -0.02 0.00 0.01 4 6 0.06 -0.01 -0.04 -0.12 0.02 0.03 0.02 0.00 -0.01 5 6 0.00 0.02 0.03 0.22 0.00 0.00 0.00 -0.01 -0.04 6 6 -0.06 -0.01 -0.04 -0.12 -0.02 -0.03 -0.02 0.00 -0.01 7 1 0.16 -0.01 0.33 0.00 -0.01 -0.20 -0.22 -0.05 0.13 8 1 0.00 0.00 0.04 0.38 0.00 0.00 0.00 0.09 -0.53 9 1 0.00 0.00 0.04 -0.38 0.00 0.00 0.00 0.09 0.53 10 1 0.32 -0.07 -0.06 0.30 -0.01 -0.08 0.01 0.00 0.19 11 1 0.16 0.01 0.33 0.00 -0.01 0.20 0.22 -0.05 -0.13 12 1 0.32 0.07 -0.06 -0.30 -0.01 0.08 -0.01 0.00 -0.19 13 1 -0.16 -0.01 0.33 0.00 0.01 0.20 0.22 -0.05 0.13 14 1 -0.32 0.07 -0.06 -0.30 0.01 -0.08 0.01 0.00 -0.19 15 1 -0.32 -0.07 -0.06 0.30 0.01 0.08 -0.01 0.00 0.19 16 1 -0.16 0.01 0.33 0.00 0.01 -0.20 -0.22 -0.05 -0.13 34 35 36 A2 A1 B2 Frequencies -- 3302.7292 3307.3563 3308.8801 Red. masses -- 1.0590 1.0815 1.0758 Frc consts -- 6.8058 6.9702 6.9395 IR Inten -- 0.0000 27.4742 31.1540 Raman Activ -- 26.8859 77.4331 2.3020 Depolar (P) -- 0.7500 0.7027 0.7500 Depolar (U) -- 0.8571 0.8254 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.04 3 6 0.03 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 -0.03 0.00 0.02 0.01 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 0.04 6 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 -0.26 -0.05 0.16 0.15 0.03 -0.09 -0.17 -0.03 0.10 8 1 0.00 0.00 0.00 0.00 -0.11 0.64 0.00 -0.07 0.42 9 1 0.00 0.00 0.00 0.00 0.11 0.64 0.00 -0.07 -0.42 10 1 0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 0.35 11 1 0.26 -0.05 -0.16 0.15 -0.03 -0.09 0.17 -0.03 -0.10 12 1 -0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 -0.35 13 1 -0.26 0.05 -0.16 -0.15 0.03 -0.09 0.17 -0.03 0.10 14 1 -0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 -0.35 15 1 0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 0.35 16 1 0.26 0.05 0.16 -0.15 -0.03 -0.09 -0.17 -0.03 -0.10 37 38 39 B1 A1 A2 Frequencies -- 3317.3834 3324.5258 3379.7065 Red. masses -- 1.0557 1.0645 1.1150 Frc consts -- 6.8451 6.9316 7.5040 IR Inten -- 30.8670 1.1136 0.0000 Raman Activ -- 0.2558 361.9234 23.5756 Depolar (P) -- 0.7500 0.0787 0.7500 Depolar (U) -- 0.8571 0.1459 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.29 -0.06 0.17 0.26 0.05 -0.15 0.34 0.07 -0.19 8 1 0.00 0.00 0.00 0.00 0.04 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.04 -0.22 0.00 0.00 0.00 10 1 -0.02 0.00 -0.36 0.02 0.00 0.36 0.03 0.00 0.30 11 1 -0.29 0.06 0.17 0.26 -0.05 -0.15 -0.34 0.07 0.19 12 1 -0.02 0.00 -0.36 0.02 0.00 0.36 -0.03 0.00 -0.30 13 1 -0.29 0.06 -0.17 -0.26 0.05 -0.15 0.34 -0.07 0.19 14 1 -0.02 0.00 0.36 -0.02 0.00 0.36 -0.03 0.00 0.30 15 1 -0.02 0.00 0.36 -0.02 0.00 0.36 0.03 0.00 -0.30 16 1 -0.29 -0.06 -0.17 -0.26 -0.05 -0.15 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3383.8113 3396.7263 3403.5523 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5206 7.5726 7.6025 IR Inten -- 1.5975 12.6103 40.0818 Raman Activ -- 36.0552 92.0746 97.9325 Depolar (P) -- 0.7500 0.7500 0.6017 Depolar (U) -- 0.8571 0.8571 0.7513 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 0.00 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 0.00 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.00 0.04 7 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.06 -0.17 8 1 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 0.02 -0.13 9 1 0.00 -0.03 -0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 10 1 -0.03 0.00 -0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.06 -0.17 12 1 0.03 0.00 0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.06 -0.17 14 1 -0.03 0.00 0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.06 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 397.96356 480.14825 758.23307 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53494 3.75872 2.38019 1 imaginary frequencies ignored. Zero-point vibrational energy 398743.8 (Joules/Mol) 95.30206 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.48 549.63 568.61 635.69 660.77 (Kelvin) 661.60 711.08 1235.19 1245.21 1254.73 1274.89 1411.82 1561.43 1591.08 1610.44 1627.48 1669.98 1672.67 1709.63 1723.90 1753.16 2009.34 2018.81 2039.75 2048.25 2277.61 2301.70 2404.87 2427.38 2427.48 2514.44 4750.87 4751.89 4758.54 4760.73 4772.97 4783.25 4862.64 4868.54 4887.13 4896.95 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123683 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.560 73.166 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.057 15.598 8.940 Vibration 1 0.620 1.897 2.606 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.128818D-56 -56.890023 -130.994119 Total V=0 0.926392D+13 12.966795 29.857148 Vib (Bot) 0.646923D-69 -69.189147 -159.313899 Vib (Bot) 1 0.130341D+01 0.115081 0.264985 Vib (Bot) 2 0.472635D+00 -0.325474 -0.749432 Vib (Bot) 3 0.452574D+00 -0.344311 -0.792805 Vib (Bot) 4 0.390693D+00 -0.408164 -0.939833 Vib (Bot) 5 0.370583D+00 -0.431115 -0.992678 Vib (Bot) 6 0.369940D+00 -0.431869 -0.994415 Vib (Bot) 7 0.334244D+00 -0.475937 -1.095885 Vib (V=0) 0.465233D+01 0.667670 1.537368 Vib (V=0) 1 0.189602D+01 0.277844 0.639759 Vib (V=0) 2 0.118803D+01 0.074827 0.172296 Vib (V=0) 3 0.117441D+01 0.069818 0.160762 Vib (V=0) 4 0.113454D+01 0.054820 0.126227 Vib (V=0) 5 0.112236D+01 0.050132 0.115433 Vib (V=0) 6 0.112198D+01 0.049984 0.115092 Vib (V=0) 7 0.110143D+01 0.041957 0.096610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681282D+05 4.833327 11.129147 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011137 -0.000021426 -0.000003911 2 6 0.000006223 0.000024060 -0.000015393 3 6 0.000016157 -0.000018051 0.000003394 4 6 0.000020168 0.000007916 -0.000011359 5 6 -0.000001522 -0.000026090 0.000013100 6 6 0.000015148 0.000004540 -0.000018664 7 1 0.000000287 0.000008053 0.000000940 8 1 -0.000003250 -0.000002605 0.000003437 9 1 -0.000002090 0.000004910 -0.000000833 10 1 -0.000012694 0.000004179 0.000008037 11 1 -0.000001447 -0.000003179 0.000007322 12 1 -0.000012155 0.000007666 0.000006056 13 1 -0.000003674 0.000005389 -0.000004824 14 1 -0.000013171 0.000006984 0.000004579 15 1 -0.000013709 0.000003496 0.000006560 16 1 -0.000005409 -0.000005843 0.000001558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026090 RMS 0.000010604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015409 RMS 0.000004509 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 --- -0.07802 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07536 Eigenvalues --- 0.08519 0.08740 0.10154 0.13074 0.13197 Eigenvalues --- 0.14246 0.16302 0.22101 0.38564 0.38613 Eigenvalues --- 0.38965 0.39084 0.39271 0.39607 0.39767 Eigenvalues --- 0.39803 0.39880 0.40181 0.40263 0.48023 Eigenvalues --- 0.48507 0.577811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.14996 0.00161 0.00366 -0.14996 0.00000 R6 R7 R8 R9 R10 1 0.55520 -0.00161 -0.00366 -0.14996 -0.00366 R11 R12 R13 R14 R15 1 -0.00161 0.14996 0.00000 0.00366 0.00161 R16 A1 A2 A3 A4 1 -0.55520 -0.04024 -0.04814 -0.01235 0.00000 A5 A6 A7 A8 A9 1 -0.01820 0.01820 -0.09564 0.04024 0.04814 A10 A11 A12 A13 A14 1 -0.00082 -0.10167 0.01235 -0.09564 -0.10167 A15 A16 A17 A18 A19 1 -0.00082 0.04814 0.04024 0.01235 0.00000 A20 A21 A22 A23 A24 1 0.01820 -0.01820 -0.04814 -0.04024 -0.01235 A25 A26 A27 A28 A29 1 0.09564 0.00082 0.10167 0.09564 0.10167 A30 D1 D2 D3 D4 1 0.00082 0.09736 0.09366 -0.11373 -0.11744 D5 D6 D7 D8 D9 1 0.04827 0.09736 -0.11373 0.04456 0.09366 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 -0.04456 0.11373 0.11744 -0.09736 D25 D26 D27 D28 D29 1 -0.09366 0.11373 -0.09736 0.11744 -0.09366 D30 D31 D32 D33 D34 1 0.04827 0.04456 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 -0.04456 Angle between quadratic step and forces= 55.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005053 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 0.00000 0.00000 0.00002 0.00002 2.61055 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R4 2.61053 0.00000 0.00000 0.00002 0.00002 2.61055 R5 2.03404 0.00000 0.00000 0.00001 0.00001 2.03404 R6 4.04413 0.00001 0.00000 -0.00015 -0.00015 4.04398 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R9 2.61053 0.00000 0.00000 0.00002 0.00002 2.61055 R10 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.61053 0.00000 0.00000 0.00002 0.00002 2.61055 R13 2.03404 0.00000 0.00000 0.00001 0.00001 2.03404 R14 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04413 0.00001 0.00000 -0.00015 -0.00015 4.04398 A1 2.08818 -0.00001 0.00000 -0.00008 -0.00008 2.08810 A2 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07439 A3 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A4 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A5 2.04992 0.00000 0.00000 -0.00003 -0.00003 2.04989 A6 2.04992 0.00000 0.00000 -0.00003 -0.00003 2.04989 A7 1.80435 0.00000 0.00000 0.00007 0.00007 1.80442 A8 2.08818 -0.00001 0.00000 -0.00008 -0.00008 2.08810 A9 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07439 A10 1.76397 0.00001 0.00000 0.00009 0.00009 1.76406 A11 1.59510 0.00000 0.00000 0.00002 0.00002 1.59512 A12 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A13 1.80435 0.00000 0.00000 0.00007 0.00007 1.80442 A14 1.59510 0.00000 0.00000 0.00002 0.00002 1.59512 A15 1.76397 0.00001 0.00000 0.00009 0.00009 1.76406 A16 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07439 A17 2.08818 -0.00001 0.00000 -0.00008 -0.00008 2.08810 A18 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A19 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A20 2.04992 0.00000 0.00000 -0.00003 -0.00003 2.04989 A21 2.04992 0.00000 0.00000 -0.00003 -0.00003 2.04989 A22 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07439 A23 2.08818 -0.00001 0.00000 -0.00008 -0.00008 2.08810 A24 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A25 1.80435 0.00000 0.00000 0.00007 0.00007 1.80442 A26 1.76397 0.00001 0.00000 0.00009 0.00009 1.76406 A27 1.59510 0.00000 0.00000 0.00002 0.00002 1.59512 A28 1.80435 0.00000 0.00000 0.00007 0.00007 1.80442 A29 1.59510 0.00000 0.00000 0.00002 0.00002 1.59512 A30 1.76397 0.00001 0.00000 0.00009 0.00009 1.76406 D1 3.07196 0.00000 0.00000 -0.00002 -0.00002 3.07194 D2 0.30363 0.00001 0.00000 0.00016 0.00016 0.30379 D3 -0.60079 -0.00001 0.00000 -0.00021 -0.00021 -0.60100 D4 2.91406 0.00000 0.00000 -0.00003 -0.00003 2.91404 D5 -1.13029 0.00001 0.00000 0.00014 0.00014 -1.13015 D6 -3.07196 0.00000 0.00000 0.00002 0.00002 -3.07194 D7 0.60079 0.00001 0.00000 0.00021 0.00021 0.60100 D8 1.63804 0.00000 0.00000 -0.00004 -0.00004 1.63801 D9 -0.30363 -0.00001 0.00000 -0.00016 -0.00016 -0.30379 D10 -2.91406 0.00000 0.00000 0.00003 0.00003 -2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 D13 -2.17072 0.00000 0.00000 0.00003 0.00003 -2.17070 D14 2.17072 0.00000 0.00000 -0.00003 -0.00003 2.17070 D15 -2.01578 0.00000 0.00000 -0.00001 -0.00001 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09668 0.00000 0.00000 -0.00001 -0.00001 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01578 0.00000 0.00000 0.00001 0.00001 2.01580 D20 1.13029 -0.00001 0.00000 -0.00014 -0.00014 1.13015 D21 -1.63804 0.00000 0.00000 0.00004 0.00004 -1.63801 D22 -0.60079 -0.00001 0.00000 -0.00021 -0.00021 -0.60100 D23 2.91406 0.00000 0.00000 -0.00003 -0.00003 2.91404 D24 3.07196 0.00000 0.00000 -0.00002 -0.00002 3.07194 D25 0.30363 0.00001 0.00000 0.00016 0.00016 0.30379 D26 0.60079 0.00001 0.00000 0.00021 0.00021 0.60100 D27 -3.07196 0.00000 0.00000 0.00002 0.00002 -3.07194 D28 -2.91406 0.00000 0.00000 0.00003 0.00003 -2.91404 D29 -0.30363 -0.00001 0.00000 -0.00016 -0.00016 -0.30379 D30 1.13029 -0.00001 0.00000 -0.00014 -0.00014 1.13015 D31 -1.63804 0.00000 0.00000 0.00004 0.00004 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09668 0.00000 0.00000 -0.00001 -0.00001 -2.09669 D34 2.17072 0.00000 0.00000 -0.00003 -0.00003 2.17070 D35 -2.17072 0.00000 0.00000 0.00003 0.00003 -2.17070 D36 2.01578 0.00000 0.00000 0.00001 0.00001 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01578 0.00000 0.00000 -0.00001 -0.00001 -2.01580 D41 -1.13029 0.00001 0.00000 0.00014 0.00014 -1.13015 D42 1.63804 0.00000 0.00000 -0.00004 -0.00004 1.63801 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000142 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-8.523570D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1401 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1401 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.644 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8538 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6863 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6844 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4518 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4518 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3816 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.644 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8538 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.068 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3926 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6863 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3816 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3926 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.068 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8538 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.644 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6863 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6844 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4518 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4518 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8538 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.644 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6863 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3816 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.068 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3926 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3816 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3926 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.068 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0104 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.3967 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4228 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9636 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7607 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0104 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4228 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.853 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3967 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9636 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1307 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3734 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3734 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4959 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1307 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4959 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7607 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.853 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4228 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9636 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0104 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3967 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4228 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0104 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9636 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.3967 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7607 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.853 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1307 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3734 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3734 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4959 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1307 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4959 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7607 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.853 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|23-Feb-2009|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Boat TS Opt||0,1|C,-0. 0811830583,-0.5823901039,0.2282392694|C,0.103579995,0.3366148947,1.242 9537768|C,1.1958313109,0.2762272552,2.0865730633|C,0.9110156869,-1.567 9222022,3.1343570447|C,-0.2663352437,-2.0585450933,2.6038034944|C,-0.3 659986823,-2.4265395613,1.2760232509|H,-0.9739567054,-0.5436830436,-0. 3674016794|H,-0.7624455009,0.8733256006,1.5900915599|H,-1.17954853,-1. 8273700769,3.1245364273|H,0.488796193,-2.8630240515,0.7934693982|H,-1. 3136487636,-2.743151303,0.8822625496|H,0.7805609737,-0.973879578,-0.27 9879245|H,1.2742994269,0.9679614527,2.9043002282|H,2.1365180312,-0.062 1840672,1.6933333386|H,1.8447532504,-1.9513285407,2.7666819818|H,0.934 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9,-0.00001310,-0.00001515,-0.00000454,0.00001866,-0.00000029,-0.000008 05,-0.00000094,0.00000325,0.00000261,-0.00000344,0.00000209,-0.0000049 1,0.00000083,0.00001269,-0.00000418,-0.00000804,0.00000145,0.00000318, -0.00000732,0.00001216,-0.00000767,-0.00000606,0.00000367,-0.00000539, 0.00000482,0.00001317,-0.00000698,-0.00000458,0.00001371,-0.00000350,- 0.00000656,0.00000541,0.00000584,-0.00000156|||@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 23 10:15:18 2009.