Entering Link 1 = C:\G03W\l1.exe PID= 3968. 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 18-Feb-2009 ****************************************** %chk=QST2boatTS2 %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 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 5 B9 4 A8 3 D7 0 H 5 B10 4 A9 3 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 2.12239 B10 2.12376 B11 1.08782 B12 1.10035 B13 1.0986 B14 1.0986 B15 1.10035 A1 125.22114 A2 100. A3 100. A4 125.22114 A5 121.99825 A6 119.20013 A7 115.57575 A8 99.37093 A9 150.9196 A10 121.70876 A11 113.03802 A12 113.13973 A13 112.76034 A14 111.30201 D1 -118.95245 D2 0. D3 118.95245 D4 179.63681 D5 -179.34278 D6 -60.41153 D7 119.21704 D8 118.6284 D9 -0.59873 D10 122.6333 D11 1.21771 D12 120.445 D13 -119.6878 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 C 1 B5 2 A4 3 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 1 B9 2 A8 3 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 3.41442 B4 1.33824 B5 1.55508 B6 1.10035 B7 1.09169 B8 1.09169 B9 2.22421 B10 1.10035 B11 1.0986 B12 1.08596 B13 1.08782 B14 1.08782 B15 1.08596 A1 125.22114 A2 60.32593 A3 29.60189 A4 100. A5 111.30201 A6 115.57575 A7 119.20013 A8 112.44986 A9 113.03802 A10 112.76034 A11 121.99825 A12 121.70876 A13 121.70876 A14 121.99825 D1 100.14081 D2 86.82742 D3 118.95245 D4 -119.6878 D5 -60.41153 D6 -179.34278 D7 93.81036 D8 122.6333 D9 120.445 D10 -179.63681 D11 0.59873 D12 -0.59873 D13 179.63681 Iteration 1 RMS(Cart)= 0.09439790 RMS(Int)= 0.24543420 Iteration 2 RMS(Cart)= 0.05393741 RMS(Int)= 0.18256878 Iteration 3 RMS(Cart)= 0.05569976 RMS(Int)= 0.12920584 Iteration 4 RMS(Cart)= 0.06188521 RMS(Int)= 0.08427105 Iteration 5 RMS(Cart)= 0.05367274 RMS(Int)= 0.04649594 Iteration 6 RMS(Cart)= 0.04619704 RMS(Int)= 0.01995917 Iteration 7 RMS(Cart)= 0.01210231 RMS(Int)= 0.01782952 Iteration 8 RMS(Cart)= 0.00009680 RMS(Int)= 0.01782937 Iteration 9 RMS(Cart)= 0.00000061 RMS(Int)= 0.01782937 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) 120.9994 121.9983 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 125.2211 125.2211 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.4142 119.2001 115.5758 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.4142 115.5758 119.2001 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.5389 100.0 60.6854 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.9994 113.038 121.9983 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) 120.9994 113.038 121.9983 estimate D2E/DX2 ! ! A18 A(15,4,16) 112.9822 106.696 116.2926 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.1688 125.2211 125.2211 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.4142 115.5758 119.2001 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.4142 119.2001 115.5758 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.3812 121.7088 113.1397 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.9994 121.9983 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) 29.8053 0.294 58.0027 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.3762 -0.5987 -1.2177 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 179.2389 -179.9415 179.4183 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -108.7401 -118.9524 -98.7795 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 150.8098 122.6333 -179.6368 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.3762 1.2177 0.5987 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 70.6447 60.4115 80.5633 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -29.8053 -58.0027 -0.294 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -179.2389 -179.4183 179.9415 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 120.445 114.9452 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 -119.8672 -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 -120.445 -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 119.8672 122.8184 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 108.7401 118.9524 98.7795 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -70.6447 -60.4115 -80.5633 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.3762 -1.2177 -0.5987 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 179.2389 179.4183 -179.9415 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -150.8098 -122.6333 179.6368 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 29.8053 58.0027 0.294 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.3762 0.5987 1.2177 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 179.9415 -179.4183 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -29.8053 -0.294 -58.0027 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 108.7401 98.7795 118.9524 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -70.6447 -80.5633 -60.4115 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 -120.445 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 119.8672 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 120.445 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 -119.8672 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -108.7401 -98.7795 -118.9524 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 70.6447 80.5633 60.4115 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 0.942166 -1.700912 3.247727 5 6 0 -0.207831 -1.727526 2.410656 6 6 0 -0.394635 -2.599727 1.302389 7 1 0 -0.997074 -0.340494 -0.465377 8 1 0 -0.845592 0.022843 2.040181 9 1 0 -1.006017 -1.015898 2.630358 10 1 0 0.378859 -3.333617 1.061093 11 1 0 -1.395319 -2.919098 0.999697 12 1 0 0.817333 -0.494526 -0.551981 13 1 0 1.267471 1.182102 2.830032 14 1 0 2.193961 0.431068 1.451314 15 1 0 1.755486 -2.408023 3.064388 16 1 0 0.869227 -1.396502 4.295106 --------------------------------------------------------------------- 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 3.534113 2.641675 2.471984 0.000000 5 C 2.641676 2.004285 2.641675 1.422634 0.000000 6 C 2.471984 2.641675 3.534113 2.525717 1.422634 7 H 1.093155 2.195628 3.464311 4.404376 3.289123 8 H 2.155413 1.091688 2.155413 2.761444 1.899416 9 H 2.761444 1.899416 2.761444 2.155413 1.091688 10 H 3.056047 3.368749 3.988575 2.786469 2.178315 11 H 2.931222 3.289123 4.404376 3.464311 2.195628 12 H 1.093211 2.178315 2.786469 3.988575 3.368749 13 H 3.464311 2.195627 1.093155 2.931222 3.289123 14 H 2.786469 2.178315 1.093211 3.056047 3.368749 15 H 3.988575 3.368749 3.056047 1.093211 2.178315 16 H 4.404376 3.289123 2.931222 1.093155 2.195627 6 7 8 9 10 6 C 0.000000 7 H 2.931222 0.000000 8 H 2.761444 2.536293 0.000000 9 H 2.155413 3.168569 1.205416 0.000000 10 H 1.093211 3.630714 3.704553 3.122866 0.000000 11 H 1.093155 2.992363 3.168569 2.536293 1.822992 12 H 3.056047 1.822992 3.122866 3.704553 3.294647 13 H 4.404376 4.278573 2.536293 3.168569 4.930568 14 H 3.988575 3.801542 3.122866 3.704553 4.197585 15 H 2.786469 4.930568 3.704553 3.122866 2.600965 16 H 3.464311 5.221152 3.168569 2.536293 3.801542 11 12 13 14 15 11 H 0.000000 12 H 3.630714 0.000000 13 H 5.221152 3.801542 0.000000 14 H 4.930568 2.600965 1.822992 0.000000 15 H 3.801542 4.197585 3.630714 3.294647 0.000000 16 H 4.278573 4.930568 2.992364 3.630714 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 1.235992 0.194494 2 6 0 0.000000 1.002142 -0.417381 3 6 0 -1.262859 1.235992 0.194494 4 6 0 -1.262859 -1.235992 0.194494 5 6 0 0.000000 -1.002142 -0.417381 6 6 0 1.262859 -1.235992 0.194494 7 1 0 2.139287 1.496182 -0.404808 8 1 0 0.000000 0.602708 -1.433371 9 1 0 0.000000 -0.602708 -1.433371 10 1 0 1.300482 -1.647324 1.206670 11 1 0 2.139287 -1.496182 -0.404808 12 1 0 1.300482 1.647324 1.206670 13 1 0 -2.139287 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 -2.139287 -1.496182 -0.404808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2653298 3.7492543 2.2977421 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 225.8112556400 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) = -231.414803003 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 1.45544 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 -0.052600 0.035905 2 C 0.465967 5.834755 0.465967 -0.052600 -0.496164 -0.052600 3 C -0.070401 0.465967 5.255301 0.035905 -0.052600 -0.003733 4 C -0.003733 -0.052600 0.035905 5.255301 0.465967 -0.070401 5 C -0.052600 -0.496164 -0.052600 0.465967 5.834755 0.465967 6 C 0.035905 -0.052600 -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 0.474704 -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 0.474704 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 0.474704 -0.000143 0.000006 15 H 0.000006 -0.000143 0.474704 -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): = 608.8473 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= -42.7439 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= -336.6938 YYYY= -431.8721 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= -77.6328 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.258112556400D+02 E-N=-9.892365647666D+02 KE= 2.307657230922D+02 Symmetry A1 KE= 7.409458724569D+01 Symmetry A2 KE= 3.947030256637D+01 Symmetry B1 KE= 4.079224363138D+01 Symmetry B2 KE= 7.640858964873D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011910189 0.027329081 0.032650157 2 6 0.041116670 0.131856746 -0.089177151 3 6 -0.031677580 -0.001977731 -0.030779596 4 6 -0.034112988 -0.017746801 -0.021820154 5 6 -0.002205382 -0.148650073 0.070197141 6 6 0.009474781 0.011560010 0.041609599 7 1 0.005516562 -0.013764083 0.015937521 8 1 0.024005272 0.059929321 -0.044185471 9 1 0.003650674 -0.071865069 0.030695552 10 1 -0.004583819 0.014463666 0.001532357 11 1 0.010555184 0.018860592 -0.002598692 12 1 -0.007539271 -0.004672653 0.012404953 13 1 -0.005383231 -0.021092702 0.000075936 14 1 -0.011668952 -0.007449298 0.006395363 15 1 -0.008713499 0.011687021 -0.004477233 16 1 -0.000344609 0.011531972 -0.018460278 ------------------------------------------------------------------- Cartesian Forces: Max 0.148650073 RMS 0.040037428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.098731060 RMS 0.036670759 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 -0.06930 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 -0.01134 0.34444 31 A15 -0.03904 -0.03904 -0.00324 0.34444 32 A16 0.02404 0.02404 -0.00613 0.34444 33 A17 0.02550 0.02550 0.00000 0.34449 34 A18 0.02702 0.02702 -0.01239 0.34451 35 A19 0.00000 0.00000 -0.00741 0.34451 36 A20 0.01052 0.01052 -0.00065 0.34451 37 A21 -0.01052 -0.01052 -0.02630 0.34618 38 A22 -0.02404 -0.02404 -0.01572 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=4.958507373D-02 Lambda=-1.26059145D-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)= 0.05350561 RMS(Int)= 0.00131919 Iteration 2 RMS(Cart)= 0.00169772 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 -0.02686 -0.02668 2.66171 R2 2.06576 -0.01445 0.00000 -0.00581 -0.00581 2.05996 R3 2.06587 -0.01329 0.00000 -0.00534 -0.00534 2.06053 R4 2.68839 -0.07736 0.00000 -0.02649 -0.02668 2.66171 R5 2.06299 -0.04334 0.00000 -0.01730 -0.01730 2.04569 R6 4.67137 0.09873 0.00000 0.11173 0.11574 4.78712 R7 2.06576 -0.01445 0.00000 -0.00577 -0.00581 2.05996 R8 2.06587 -0.01329 0.00000 -0.00531 -0.00534 2.06053 R9 2.68839 -0.07736 0.00000 -0.02649 -0.02668 2.66171 R10 2.06587 -0.01329 0.00000 -0.00531 -0.00534 2.06053 R11 2.06576 -0.01445 0.00000 -0.00577 -0.00581 2.05996 R12 2.68839 -0.07736 0.00000 -0.02686 -0.02668 2.66171 R13 2.06299 -0.04334 0.00000 -0.01730 -0.01730 2.04569 R14 2.06587 -0.01329 0.00000 -0.00534 -0.00534 2.06053 R15 2.06576 -0.01445 0.00000 -0.00581 -0.00581 2.05996 R16 4.67137 0.09873 0.00000 0.11574 0.11574 4.78712 A1 2.11184 -0.00621 0.00000 -0.00463 -0.00500 2.10683 A2 2.08360 -0.00969 0.00000 -0.00654 -0.00596 2.07764 A3 1.97191 0.01253 0.00000 0.00699 0.00683 1.97874 A4 2.18461 0.06033 0.00000 0.02777 0.02773 2.21234 A5 2.04927 -0.03027 0.00000 -0.01396 -0.01407 2.03519 A6 2.04927 -0.03027 0.00000 -0.01403 -0.01407 2.03519 A7 1.40567 0.04564 0.00000 0.03970 0.03843 1.44409 A8 2.11184 -0.00621 0.00000 -0.00480 -0.00500 2.10683 A9 2.08360 -0.00969 0.00000 -0.00671 -0.00596 2.07764 A10 1.81112 0.01285 0.00000 0.01027 0.01031 1.82143 A11 1.95655 -0.05457 0.00000 -0.04220 -0.04215 1.91441 A12 1.97191 0.01253 0.00000 0.00680 0.00683 1.97874 A13 1.40567 0.04564 0.00000 0.03970 0.03843 1.44409 A14 1.95655 -0.05457 0.00000 -0.04220 -0.04215 1.91441 A15 1.81112 0.01285 0.00000 0.01027 0.01031 1.82143 A16 2.08360 -0.00969 0.00000 -0.00671 -0.00596 2.07764 A17 2.11184 -0.00621 0.00000 -0.00480 -0.00500 2.10683 A18 1.97191 0.01253 0.00000 0.00680 0.00683 1.97874 A19 2.18461 0.06033 0.00000 0.02777 0.02773 2.21234 A20 2.04927 -0.03027 0.00000 -0.01403 -0.01407 2.03519 A21 2.04927 -0.03027 0.00000 -0.01396 -0.01407 2.03519 A22 2.08360 -0.00969 0.00000 -0.00654 -0.00596 2.07764 A23 2.11184 -0.00621 0.00000 -0.00463 -0.00500 2.10683 A24 1.97191 0.01253 0.00000 0.00699 0.00683 1.97874 A25 1.40567 0.04564 0.00000 0.03892 0.03843 1.44409 A26 1.81112 0.01285 0.00000 0.01000 0.01031 1.82143 A27 1.95655 -0.05457 0.00000 -0.04220 -0.04215 1.91441 A28 1.40567 0.04564 0.00000 0.03892 0.03843 1.44409 A29 1.95655 -0.05457 0.00000 -0.04220 -0.04215 1.91441 A30 1.81112 0.01285 0.00000 0.01000 0.01031 1.82143 D1 -2.63213 -0.02859 0.00000 -0.03638 -0.03567 -2.66779 D2 0.52020 -0.00480 0.00000 -0.01253 -0.01261 0.50759 D3 -0.02402 -0.03211 0.00000 -0.04325 -0.04234 -0.06636 D4 3.12831 -0.00831 0.00000 -0.01939 -0.01929 3.10902 D5 -1.89787 0.07045 0.00000 0.07053 0.07011 -1.82776 D6 2.63213 0.02859 0.00000 0.03522 0.03567 2.66779 D7 0.02402 0.03211 0.00000 0.04327 0.04234 0.06636 D8 1.23298 0.04666 0.00000 0.04668 0.04706 1.28004 D9 -0.52020 0.00480 0.00000 0.01136 0.01261 -0.50759 D10 -3.12831 0.00831 0.00000 0.01942 0.01929 -3.10902 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05913 0.00501 0.00000 0.00635 0.00565 2.06478 D13 -2.09064 -0.00146 0.00000 -0.00194 -0.00243 -2.09307 D14 2.09064 0.00146 0.00000 0.00194 0.00243 2.09307 D15 -2.13341 0.00647 0.00000 0.00829 0.00808 -2.12533 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.05913 -0.00501 0.00000 -0.00635 -0.00565 -2.06478 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13341 -0.00647 0.00000 -0.00829 -0.00808 2.12533 D20 1.89787 -0.07045 0.00000 -0.07053 -0.07011 1.82776 D21 -1.23298 -0.04666 0.00000 -0.04668 -0.04706 -1.28004 D22 -0.02402 -0.03211 0.00000 -0.04327 -0.04234 -0.06636 D23 3.12831 -0.00831 0.00000 -0.01942 -0.01929 3.10902 D24 -2.63213 -0.02859 0.00000 -0.03522 -0.03567 -2.66779 D25 0.52020 -0.00480 0.00000 -0.01136 -0.01261 0.50759 D26 0.02402 0.03211 0.00000 0.04325 0.04234 0.06636 D27 2.63213 0.02859 0.00000 0.03638 0.03567 2.66779 D28 -3.12831 0.00831 0.00000 0.01939 0.01929 -3.10902 D29 -0.52020 0.00480 0.00000 0.01253 0.01261 -0.50759 D30 1.89787 -0.07045 0.00000 -0.07091 -0.07011 1.82776 D31 -1.23298 -0.04666 0.00000 -0.04706 -0.04706 -1.28004 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.05913 -0.00501 0.00000 -0.00624 -0.00565 -2.06478 D34 2.09064 0.00146 0.00000 0.00199 0.00243 2.09307 D35 -2.09064 -0.00146 0.00000 -0.00199 -0.00243 -2.09307 D36 2.13341 -0.00647 0.00000 -0.00823 -0.00808 2.12533 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.05913 0.00501 0.00000 0.00624 0.00565 2.06478 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.13341 0.00647 0.00000 0.00823 0.00808 -2.12533 D41 -1.89787 0.07045 0.00000 0.07091 0.07011 -1.82776 D42 1.23298 0.04666 0.00000 0.04706 0.04706 1.28004 Item Value Threshold Converged? Maximum Force 0.098731 0.000450 NO RMS Force 0.036671 0.000300 NO Maximum Displacement 0.250571 0.001800 NO RMS Displacement 0.054006 0.001200 NO Predicted change in Energy=-9.173344D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063040 -0.440387 0.081580 2 6 0 0.072339 0.073326 1.386071 3 6 0 1.269888 0.455825 2.021283 4 6 0 0.932748 -1.727133 3.261565 5 6 0 -0.217426 -1.802882 2.452067 6 6 0 -0.400181 -2.623345 1.321862 7 1 0 -0.988128 -0.301786 -0.478137 8 1 0 -0.834611 0.155439 1.971372 9 1 0 -1.034807 -1.140808 2.707855 10 1 0 0.385455 -3.327490 1.046363 11 1 0 -1.397231 -2.950697 1.026883 12 1 0 0.820371 -0.511441 -0.553619 13 1 0 1.267227 1.214632 2.803898 14 1 0 2.203004 0.418191 1.458415 15 1 0 1.768088 -2.397858 3.058397 16 1 0 0.858123 -1.434279 4.308918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408518 0.000000 3 C 2.518401 1.408518 0.000000 4 C 3.572059 2.738510 2.533232 0.000000 5 C 2.738510 2.177262 2.738510 1.408518 0.000000 6 C 2.533232 2.738510 3.572059 2.518401 1.408518 7 H 1.090083 2.177285 3.452493 4.439228 3.381326 8 H 2.126415 1.082534 2.126415 2.886561 2.108793 9 H 2.886561 2.108793 2.886561 2.126415 1.082534 10 H 3.076900 3.432054 4.005766 2.787075 2.159606 11 H 2.995883 3.381326 4.439228 3.452493 2.177285 12 H 1.090386 2.159606 2.787075 4.005766 3.432054 13 H 3.452493 2.177285 1.090083 2.995883 3.381326 14 H 2.787075 2.159606 1.090386 3.076900 3.432054 15 H 4.005766 3.432054 3.076900 1.090386 2.159606 16 H 4.439228 3.381326 2.995883 1.090083 2.177285 6 7 8 9 10 6 C 0.000000 7 H 2.995883 0.000000 8 H 2.886561 2.496540 0.000000 9 H 2.126415 3.294948 1.504242 0.000000 10 H 1.090386 3.655915 3.804602 3.091807 0.000000 11 H 1.090083 3.073952 3.294948 2.496540 1.822175 12 H 3.076900 1.822175 3.091807 3.804602 3.267909 13 H 4.439228 4.261208 2.496540 3.294948 4.949477 14 H 4.005766 3.801569 3.091807 3.804602 4.183706 15 H 2.787075 4.949477 3.804602 3.091807 2.612311 16 H 3.452493 5.254244 3.294948 2.496540 3.801569 11 12 13 14 15 11 H 0.000000 12 H 3.655915 0.000000 13 H 5.254244 3.801569 0.000000 14 H 4.949477 2.612311 1.822175 0.000000 15 H 3.801569 4.183706 3.655915 3.267909 0.000000 16 H 4.261208 4.949477 3.073952 3.655915 1.822175 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 1.259200 1.266616 0.191716 2 6 0 0.000000 1.088631 -0.413808 3 6 0 -1.259200 1.266616 0.191716 4 6 0 -1.259200 -1.266616 0.191716 5 6 0 0.000000 -1.088631 -0.413808 6 6 0 1.259200 -1.266616 0.191716 7 1 0 2.130604 1.536976 -0.404808 8 1 0 0.000000 0.752121 -1.442710 9 1 0 0.000000 -0.752121 -1.442710 10 1 0 1.306156 -1.633954 1.217290 11 1 0 2.130604 -1.536976 -0.404808 12 1 0 1.306156 1.633954 1.217290 13 1 0 -2.130604 1.536976 -0.404808 14 1 0 -1.306156 1.633954 1.217290 15 1 0 -1.306156 -1.633954 1.217290 16 1 0 -2.130604 -1.536976 -0.404808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2833241 3.5198902 2.2150026 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 223.4477985329 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) = -231.485283457 A.U. after 11 cycles Convg = 0.2916D-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 0.013113721 0.018256837 0.026411226 2 6 0.027056066 0.081454077 -0.056227128 3 6 -0.022644154 -0.005785441 -0.025624316 4 6 -0.023854355 -0.013621396 -0.021172197 5 6 0.000086999 -0.093168476 0.042987379 6 6 0.011903520 0.010420883 0.030863344 7 1 0.004144252 -0.013478422 0.014307999 8 1 0.011428568 0.027791333 -0.020694092 9 1 0.001952372 -0.033566276 0.014167184 10 1 -0.004450290 0.011829394 0.000423653 11 1 0.008953606 0.017661760 -0.003384777 12 1 -0.006950737 -0.004360798 0.009622361 13 1 -0.004765727 -0.019469164 0.001342028 14 1 -0.009258957 -0.005912760 0.006263396 15 1 -0.006758510 0.010277432 -0.002935313 16 1 0.000043627 0.011671018 -0.016350748 ------------------------------------------------------------------- Cartesian Forces: Max 0.093168476 RMS 0.025324670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053521804 RMS 0.020358950 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 --- 0.04974 0.01785 0.01808 0.01976 0.03146 Eigenvalues --- 0.03300 0.03964 0.00675 0.05132 0.05207 Eigenvalues --- 0.05211 0.05319 0.06000 0.06998 0.07335 Eigenvalues --- 0.07727 0.07774 0.07981 0.08377 0.08500 Eigenvalues --- 0.08585 0.10147 0.12291 0.15986 0.15991 Eigenvalues --- 0.16629 0.17614 0.32914 0.34433 0.34442 Eigenvalues --- 0.34444 0.34444 0.34448 0.34449 0.34451 Eigenvalues --- 0.34451 0.34618 0.38002 0.40205 0.40206 Eigenvalues --- 0.41483 0.629941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58059 -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 -0.58059 -0.02872 -0.02263 -0.02695 0.00000 A5 A6 A7 A8 A9 1 -0.01043 0.01043 -0.11251 0.02872 0.02263 A10 A11 A12 A13 A14 1 -0.04070 0.00171 0.02695 -0.11251 0.00171 A15 A16 A17 A18 A19 1 -0.04070 0.02263 0.02872 0.02695 0.00000 A20 A21 A22 A23 A24 1 0.01043 -0.01043 -0.02263 -0.02872 -0.02695 A25 A26 A27 A28 A29 1 0.11251 0.04070 -0.00171 0.11251 -0.00171 A30 D1 D2 D3 D4 1 0.04070 0.16715 0.16697 -0.00341 -0.00359 D5 D6 D7 D8 D9 1 0.05454 0.16715 -0.00341 0.05436 0.16697 D10 D11 D12 D13 D14 1 -0.00359 0.00000 -0.01386 -0.00465 0.00465 D15 D16 D17 D18 D19 1 -0.00921 0.00000 0.01386 0.00000 0.00921 D20 D21 D22 D23 D24 1 -0.05454 -0.05436 0.00341 0.00359 -0.16715 D25 D26 D27 D28 D29 1 -0.16697 0.00341 -0.16715 0.00359 -0.16697 D30 D31 D32 D33 D34 1 0.05454 0.05436 0.00000 -0.01386 -0.00465 D35 D36 D37 D38 D39 1 0.00465 -0.00921 0.00000 0.01386 0.00000 D40 D41 D42 1 0.00921 -0.05454 -0.05436 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 0.04974 2 R2 0.00453 0.00453 0.00000 0.01785 3 R3 0.00340 0.00340 0.00000 0.01808 4 R4 -0.05354 -0.05354 0.00245 0.01976 5 R5 0.00000 0.00000 0.00000 0.03146 6 R6 0.58059 0.58059 -0.01445 0.03300 7 R7 -0.00453 -0.00453 0.00000 0.03964 8 R8 -0.00340 -0.00340 0.00000 0.00675 9 R9 -0.05354 -0.05354 0.01402 0.05132 10 R10 -0.00340 -0.00340 0.00000 0.05207 11 R11 -0.00453 -0.00453 0.00000 0.05211 12 R12 0.05354 0.05354 0.00000 0.05319 13 R13 0.00000 0.00000 0.00000 0.06000 14 R14 0.00340 0.00340 0.00520 0.06998 15 R15 0.00453 0.00453 0.00000 0.07335 16 R16 -0.58059 -0.58059 -0.00321 0.07727 17 A1 -0.02872 -0.02872 0.00000 0.07774 18 A2 -0.02263 -0.02263 0.00000 0.07981 19 A3 -0.02695 -0.02695 0.01135 0.08377 20 A4 0.00000 0.00000 0.00000 0.08500 21 A5 -0.01043 -0.01043 0.00000 0.08585 22 A6 0.01043 0.01043 0.00000 0.10147 23 A7 -0.11251 -0.11251 0.00000 0.12291 24 A8 0.02872 0.02872 0.00000 0.15986 25 A9 0.02263 0.02263 0.00000 0.15991 26 A10 -0.04070 -0.04070 -0.02303 0.16629 27 A11 0.00171 0.00171 0.00000 0.17614 28 A12 0.02695 0.02695 0.00416 0.32914 29 A13 -0.11251 -0.11251 -0.01589 0.34433 30 A14 0.00171 0.00171 0.00000 0.34442 31 A15 -0.04070 -0.04070 0.00000 0.34444 32 A16 0.02263 0.02263 0.00000 0.34444 33 A17 0.02872 0.02872 -0.00344 0.34448 34 A18 0.02695 0.02695 0.00000 0.34449 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.01043 0.01043 0.00000 0.34451 37 A21 -0.01043 -0.01043 0.00000 0.34618 38 A22 -0.02263 -0.02263 0.00000 0.38002 39 A23 -0.02872 -0.02872 0.00000 0.40205 40 A24 -0.02695 -0.02695 -0.02322 0.40206 41 A25 0.11251 0.11251 0.00000 0.41483 42 A26 0.04070 0.04070 0.08479 0.62994 43 A27 -0.00171 -0.00171 0.000001000.00000 44 A28 0.11251 0.11251 0.000001000.00000 45 A29 -0.00171 -0.00171 0.000001000.00000 46 A30 0.04070 0.04070 0.000001000.00000 47 D1 0.16715 0.16715 0.000001000.00000 48 D2 0.16697 0.16697 0.000001000.00000 49 D3 -0.00341 -0.00341 0.000001000.00000 50 D4 -0.00359 -0.00359 0.000001000.00000 51 D5 0.05454 0.05454 0.000001000.00000 52 D6 0.16715 0.16715 0.000001000.00000 53 D7 -0.00341 -0.00341 0.000001000.00000 54 D8 0.05436 0.05436 0.000001000.00000 55 D9 0.16697 0.16697 0.000001000.00000 56 D10 -0.00359 -0.00359 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01386 -0.01386 0.000001000.00000 59 D13 -0.00465 -0.00465 0.000001000.00000 60 D14 0.00465 0.00465 0.000001000.00000 61 D15 -0.00921 -0.00921 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01386 0.01386 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00921 0.00921 0.000001000.00000 66 D20 -0.05454 -0.05454 0.000001000.00000 67 D21 -0.05436 -0.05436 0.000001000.00000 68 D22 0.00341 0.00341 0.000001000.00000 69 D23 0.00359 0.00359 0.000001000.00000 70 D24 -0.16715 -0.16715 0.000001000.00000 71 D25 -0.16697 -0.16697 0.000001000.00000 72 D26 0.00341 0.00341 0.000001000.00000 73 D27 -0.16715 -0.16715 0.000001000.00000 74 D28 0.00359 0.00359 0.000001000.00000 75 D29 -0.16697 -0.16697 0.000001000.00000 76 D30 0.05454 0.05454 0.000001000.00000 77 D31 0.05436 0.05436 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01386 -0.01386 0.000001000.00000 80 D34 -0.00465 -0.00465 0.000001000.00000 81 D35 0.00465 0.00465 0.000001000.00000 82 D36 -0.00921 -0.00921 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01386 0.01386 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00921 0.00921 0.000001000.00000 87 D41 -0.05454 -0.05454 0.000001000.00000 88 D42 -0.05436 -0.05436 0.000001000.00000 RFO step: Lambda0=4.974410460D-02 Lambda=-2.38330656D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.03819224 RMS(Int)= 0.00111093 Iteration 2 RMS(Cart)= 0.00118342 RMS(Int)= 0.00046929 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00046929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66171 -0.05352 0.00000 -0.03558 -0.03539 2.62633 R2 2.05996 -0.01258 0.00000 -0.01336 -0.01336 2.04660 R3 2.06053 -0.01095 0.00000 -0.01098 -0.01098 2.04955 R4 2.66171 -0.05352 0.00000 -0.03514 -0.03539 2.62633 R5 2.04569 -0.01866 0.00000 0.00027 0.00027 2.04596 R6 4.78712 0.04555 0.00000 -0.01428 -0.00956 4.77755 R7 2.05996 -0.01258 0.00000 -0.01332 -0.01336 2.04660 R8 2.06053 -0.01095 0.00000 -0.01096 -0.01098 2.04955 R9 2.66171 -0.05352 0.00000 -0.03514 -0.03539 2.62633 R10 2.06053 -0.01095 0.00000 -0.01096 -0.01098 2.04955 R11 2.05996 -0.01258 0.00000 -0.01332 -0.01336 2.04660 R12 2.66171 -0.05352 0.00000 -0.03558 -0.03539 2.62633 R13 2.04569 -0.01866 0.00000 0.00027 0.00027 2.04596 R14 2.06053 -0.01095 0.00000 -0.01098 -0.01098 2.04955 R15 2.05996 -0.01258 0.00000 -0.01336 -0.01336 2.04660 R16 4.78712 0.04555 0.00000 -0.00956 -0.00956 4.77755 A1 2.10683 -0.00350 0.00000 0.00107 0.00116 2.10799 A2 2.07764 -0.00357 0.00000 0.00320 0.00322 2.08085 A3 1.97874 0.00813 0.00000 0.01473 0.01385 1.99259 A4 2.21234 0.02039 0.00000 -0.02876 -0.02975 2.18259 A5 2.03519 -0.01042 0.00000 0.01349 0.01302 2.04821 A6 2.03519 -0.01042 0.00000 0.01340 0.01302 2.04821 A7 1.44409 0.02219 0.00000 0.02999 0.03038 1.47447 A8 2.10683 -0.00350 0.00000 0.00084 0.00116 2.10799 A9 2.07764 -0.00357 0.00000 0.00301 0.00322 2.08085 A10 1.82143 0.00411 0.00000 -0.03093 -0.03207 1.78935 A11 1.91441 -0.02982 0.00000 -0.03521 -0.03569 1.87872 A12 1.97874 0.00813 0.00000 0.01451 0.01385 1.99259 A13 1.44409 0.02219 0.00000 0.02999 0.03038 1.47447 A14 1.91441 -0.02982 0.00000 -0.03521 -0.03569 1.87872 A15 1.82143 0.00411 0.00000 -0.03093 -0.03207 1.78935 A16 2.07764 -0.00357 0.00000 0.00301 0.00322 2.08085 A17 2.10683 -0.00350 0.00000 0.00084 0.00116 2.10799 A18 1.97874 0.00813 0.00000 0.01451 0.01385 1.99259 A19 2.21234 0.02039 0.00000 -0.02876 -0.02975 2.18259 A20 2.03519 -0.01042 0.00000 0.01340 0.01302 2.04821 A21 2.03519 -0.01042 0.00000 0.01349 0.01302 2.04821 A22 2.07764 -0.00357 0.00000 0.00320 0.00322 2.08085 A23 2.10683 -0.00350 0.00000 0.00107 0.00116 2.10799 A24 1.97874 0.00813 0.00000 0.01473 0.01385 1.99259 A25 1.44409 0.02219 0.00000 0.02907 0.03038 1.47447 A26 1.82143 0.00411 0.00000 -0.03126 -0.03207 1.78935 A27 1.91441 -0.02982 0.00000 -0.03520 -0.03569 1.87872 A28 1.44409 0.02219 0.00000 0.02907 0.03038 1.47447 A29 1.91441 -0.02982 0.00000 -0.03520 -0.03569 1.87872 A30 1.82143 0.00411 0.00000 -0.03126 -0.03207 1.78935 D1 -2.66779 -0.02217 0.00000 -0.09105 -0.08962 -2.75741 D2 0.50759 -0.00527 0.00000 -0.02254 -0.02248 0.48510 D3 -0.06636 -0.01754 0.00000 -0.04720 -0.04603 -0.11238 D4 3.10902 -0.00063 0.00000 0.02131 0.02111 3.13013 D5 -1.82776 0.03983 0.00000 0.07111 0.07006 -1.75771 D6 2.66779 0.02217 0.00000 0.08969 0.08962 2.75741 D7 0.06636 0.01754 0.00000 0.04723 0.04603 0.11238 D8 1.28004 0.02292 0.00000 0.00261 0.00292 1.28296 D9 -0.50759 0.00527 0.00000 0.02118 0.02248 -0.48510 D10 -3.10902 0.00063 0.00000 -0.02128 -0.02111 -3.13013 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06478 0.00226 0.00000 0.01164 0.01121 2.07599 D13 -2.09307 -0.00132 0.00000 -0.00751 -0.00731 -2.10039 D14 2.09307 0.00132 0.00000 0.00751 0.00731 2.10039 D15 -2.12533 0.00358 0.00000 0.01915 0.01852 -2.10681 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06478 -0.00226 0.00000 -0.01164 -0.01121 -2.07599 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12533 -0.00358 0.00000 -0.01915 -0.01852 2.10681 D20 1.82776 -0.03983 0.00000 -0.07111 -0.07006 1.75771 D21 -1.28004 -0.02292 0.00000 -0.00261 -0.00292 -1.28296 D22 -0.06636 -0.01754 0.00000 -0.04723 -0.04603 -0.11238 D23 3.10902 -0.00063 0.00000 0.02128 0.02111 3.13013 D24 -2.66779 -0.02217 0.00000 -0.08969 -0.08962 -2.75741 D25 0.50759 -0.00527 0.00000 -0.02118 -0.02248 0.48510 D26 0.06636 0.01754 0.00000 0.04720 0.04603 0.11238 D27 2.66779 0.02217 0.00000 0.09105 0.08962 2.75741 D28 -3.10902 0.00063 0.00000 -0.02131 -0.02111 -3.13013 D29 -0.50759 0.00527 0.00000 0.02254 0.02248 -0.48510 D30 1.82776 -0.03983 0.00000 -0.07155 -0.07006 1.75771 D31 -1.28004 -0.02292 0.00000 -0.00305 -0.00292 -1.28296 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06478 -0.00226 0.00000 -0.01153 -0.01121 -2.07599 D34 2.09307 0.00132 0.00000 0.00755 0.00731 2.10039 D35 -2.09307 -0.00132 0.00000 -0.00755 -0.00731 -2.10039 D36 2.12533 -0.00358 0.00000 -0.01908 -0.01852 2.10681 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06478 0.00226 0.00000 0.01153 0.01121 2.07599 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12533 0.00358 0.00000 0.01908 0.01852 -2.10681 D41 -1.82776 0.03983 0.00000 0.07155 0.07006 -1.75771 D42 1.28004 0.02292 0.00000 0.00305 0.00292 1.28296 Item Value Threshold Converged? Maximum Force 0.053522 0.000450 NO RMS Force 0.020359 0.000300 NO Maximum Displacement 0.115642 0.001800 NO RMS Displacement 0.038552 0.001200 NO Predicted change in Energy=-3.041614D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051340 -0.432488 0.103833 2 6 0 0.058041 0.117909 1.375297 3 6 0 1.253915 0.445118 2.003265 4 6 0 0.917448 -1.733479 3.241068 5 6 0 -0.242848 -1.830322 2.482215 6 6 0 -0.387807 -2.611084 1.341636 7 1 0 -0.969596 -0.340177 -0.462918 8 1 0 -0.851295 0.216634 1.954562 9 1 0 -1.067126 -1.180855 2.748567 10 1 0 0.415000 -3.280667 1.052740 11 1 0 -1.368567 -2.923480 1.004825 12 1 0 0.838961 -0.535553 -0.506940 13 1 0 1.277430 1.170641 2.806997 14 1 0 2.182204 0.367594 1.447773 15 1 0 1.758243 -2.377520 3.007453 16 1 0 0.878460 -1.412662 4.274741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389792 0.000000 3 C 2.466115 1.389792 0.000000 4 C 3.531766 2.765378 2.528171 0.000000 5 C 2.765378 2.260842 2.765378 1.389792 0.000000 6 C 2.528171 2.765378 3.531766 2.466115 1.389792 7 H 1.083016 2.155207 3.412147 4.384261 3.379720 8 H 2.118132 1.082675 2.118132 2.930271 2.199694 9 H 2.930271 2.199694 2.930271 2.118132 1.082675 10 H 3.038095 3.432460 3.935575 2.726725 2.140015 11 H 2.958364 3.379720 4.384261 3.412147 2.155207 12 H 1.084574 2.140015 2.726725 3.935575 3.432460 13 H 3.412147 2.155207 1.083016 2.958364 3.379720 14 H 2.726725 2.140015 1.084574 3.038095 3.432460 15 H 3.935575 3.432460 3.038095 1.084574 2.140015 16 H 4.384261 3.379720 2.958364 1.083016 2.155207 6 7 8 9 10 6 C 0.000000 7 H 2.958364 0.000000 8 H 2.930271 2.483595 0.000000 9 H 2.118132 3.321127 1.621728 0.000000 10 H 1.084574 3.586197 3.827258 3.079243 0.000000 11 H 1.083016 2.997816 3.321127 2.483595 1.819612 12 H 3.038095 1.819612 3.079243 3.827258 3.185592 13 H 4.384261 4.245474 2.483595 3.321127 4.861620 14 H 3.935575 3.753069 3.079243 3.827258 4.072944 15 H 2.726725 4.861620 3.827258 3.079243 2.537889 16 H 3.412147 5.197206 3.321127 2.483595 3.753069 11 12 13 14 15 11 H 0.000000 12 H 3.586197 0.000000 13 H 5.197206 3.753069 0.000000 14 H 4.861620 2.537889 1.819612 0.000000 15 H 3.753069 4.072944 3.586197 3.185592 0.000000 16 H 4.245474 4.861620 2.997816 3.586197 1.819612 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 1.233057 1.264086 0.195673 2 6 0 0.000000 1.130421 -0.431405 3 6 0 -1.233057 1.264086 0.195673 4 6 0 -1.233057 -1.264086 0.195673 5 6 0 0.000000 -1.130421 -0.431405 6 6 0 1.233057 -1.264086 0.195673 7 1 0 2.122737 1.498908 -0.375512 8 1 0 0.000000 0.810864 -1.465845 9 1 0 0.000000 -0.810864 -1.465845 10 1 0 1.268944 -1.592796 1.228612 11 1 0 2.122737 -1.498908 -0.375512 12 1 0 1.268944 1.592796 1.228612 13 1 0 -2.122737 1.498908 -0.375512 14 1 0 -1.268944 1.592796 1.228612 15 1 0 -1.268944 -1.592796 1.228612 16 1 0 -2.122737 -1.498908 -0.375512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3975295 3.4790258 2.2400043 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 224.5248304289 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) (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) = -231.517352033 A.U. after 10 cycles Convg = 0.6135D-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 0.005589299 0.008476473 0.016298951 2 6 0.019463584 0.059797608 -0.041003651 3 6 -0.014023986 -0.004710777 -0.012242674 4 6 -0.014042151 -0.004828393 -0.012175849 5 6 -0.000285261 -0.068074585 0.031648916 6 6 0.005571134 0.008358857 0.016365777 7 1 0.001602489 -0.011097028 0.010227004 8 1 0.009451156 0.021474955 -0.016416859 9 1 0.002051205 -0.026439142 0.010806278 10 1 -0.002843162 0.008275566 -0.000219243 11 1 0.005423828 0.013645836 -0.003831038 12 1 -0.004669181 -0.003547763 0.006498365 13 1 -0.003453229 -0.014496307 0.002869826 14 1 -0.006014927 -0.004452593 0.004540010 15 1 -0.004188908 0.007370736 -0.002177598 16 1 0.000368110 0.010246558 -0.011188216 ------------------------------------------------------------------- Cartesian Forces: Max 0.068074585 RMS 0.018036109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031608324 RMS 0.014431101 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 --- 0.04941 0.01041 0.01781 0.01862 0.02248 Eigenvalues --- 0.03216 0.04061 0.00647 0.04965 0.05386 Eigenvalues --- 0.05405 0.05540 0.06015 0.07366 0.07420 Eigenvalues --- 0.07736 0.07891 0.07912 0.08128 0.08359 Eigenvalues --- 0.08446 0.10185 0.12221 0.15493 0.15914 Eigenvalues --- 0.15917 0.17463 0.32780 0.34438 0.34442 Eigenvalues --- 0.34444 0.34444 0.34449 0.34451 0.34451 Eigenvalues --- 0.34493 0.34618 0.38083 0.40024 0.40114 Eigenvalues --- 0.41541 0.600151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05329 0.00453 0.00340 -0.05329 0.00000 R6 R7 R8 R9 R10 1 0.57893 -0.00453 -0.00340 -0.05329 -0.00340 R11 R12 R13 R14 R15 1 -0.00453 0.05329 0.00000 0.00340 0.00453 R16 A1 A2 A3 A4 1 -0.57893 -0.02705 -0.02034 -0.02491 0.00000 A5 A6 A7 A8 A9 1 -0.01037 0.01037 -0.11269 0.02705 0.02034 A10 A11 A12 A13 A14 1 -0.03882 0.00044 0.02491 -0.11269 0.00044 A15 A16 A17 A18 A19 1 -0.03882 0.02034 0.02705 0.02491 0.00000 A20 A21 A22 A23 A24 1 0.01037 -0.01037 -0.02034 -0.02705 -0.02491 A25 A26 A27 A28 A29 1 0.11269 0.03882 -0.00044 0.11269 -0.00044 A30 D1 D2 D3 D4 1 0.03882 0.16849 0.16794 -0.00308 -0.00362 D5 D6 D7 D8 D9 1 0.05758 0.16849 -0.00308 0.05703 0.16794 D10 D11 D12 D13 D14 1 -0.00362 0.00000 -0.01352 -0.00438 0.00438 D15 D16 D17 D18 D19 1 -0.00913 0.00000 0.01352 0.00000 0.00913 D20 D21 D22 D23 D24 1 -0.05758 -0.05703 0.00308 0.00362 -0.16849 D25 D26 D27 D28 D29 1 -0.16794 0.00308 -0.16849 0.00362 -0.16794 D30 D31 D32 D33 D34 1 0.05758 0.05703 0.00000 -0.01352 -0.00438 D35 D36 D37 D38 D39 1 0.00438 -0.00913 0.00000 0.01352 0.00000 D40 D41 D42 1 0.00913 -0.05758 -0.05703 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05329 0.05329 0.00000 0.04941 2 R2 0.00453 0.00453 -0.02155 0.01041 3 R3 0.00340 0.00340 0.00000 0.01781 4 R4 -0.05329 -0.05329 0.00000 0.01862 5 R5 0.00000 0.00000 0.00868 0.02248 6 R6 0.57893 0.57893 0.00000 0.03216 7 R7 -0.00453 -0.00453 0.00000 0.04061 8 R8 -0.00340 -0.00340 0.00000 0.00647 9 R9 -0.05329 -0.05329 0.00995 0.04965 10 R10 -0.00340 -0.00340 0.00000 0.05386 11 R11 -0.00453 -0.00453 0.00000 0.05405 12 R12 0.05329 0.05329 0.00000 0.05540 13 R13 0.00000 0.00000 0.00000 0.06015 14 R14 0.00340 0.00340 0.00000 0.07366 15 R15 0.00453 0.00453 0.00299 0.07420 16 R16 -0.57893 -0.57893 -0.00556 0.07736 17 A1 -0.02705 -0.02705 0.00000 0.07891 18 A2 -0.02034 -0.02034 0.00000 0.07912 19 A3 -0.02491 -0.02491 0.00634 0.08128 20 A4 0.00000 0.00000 0.00000 0.08359 21 A5 -0.01037 -0.01037 0.00000 0.08446 22 A6 0.01037 0.01037 0.00000 0.10185 23 A7 -0.11269 -0.11269 0.00000 0.12221 24 A8 0.02705 0.02705 -0.01736 0.15493 25 A9 0.02034 0.02034 0.00000 0.15914 26 A10 -0.03882 -0.03882 0.00000 0.15917 27 A11 0.00044 0.00044 0.00000 0.17463 28 A12 0.02491 0.02491 0.00401 0.32780 29 A13 -0.11269 -0.11269 -0.00387 0.34438 30 A14 0.00044 0.00044 0.00000 0.34442 31 A15 -0.03882 -0.03882 0.00000 0.34444 32 A16 0.02034 0.02034 0.00000 0.34444 33 A17 0.02705 0.02705 0.00000 0.34449 34 A18 0.02491 0.02491 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.01037 0.01037 -0.00892 0.34493 37 A21 -0.01037 -0.01037 0.00000 0.34618 38 A22 -0.02034 -0.02034 0.00000 0.38083 39 A23 -0.02705 -0.02705 -0.00696 0.40024 40 A24 -0.02491 -0.02491 0.00000 0.40114 41 A25 0.11269 0.11269 0.00000 0.41541 42 A26 0.03882 0.03882 0.05833 0.60015 43 A27 -0.00044 -0.00044 0.000001000.00000 44 A28 0.11269 0.11269 0.000001000.00000 45 A29 -0.00044 -0.00044 0.000001000.00000 46 A30 0.03882 0.03882 0.000001000.00000 47 D1 0.16849 0.16849 0.000001000.00000 48 D2 0.16794 0.16794 0.000001000.00000 49 D3 -0.00308 -0.00308 0.000001000.00000 50 D4 -0.00362 -0.00362 0.000001000.00000 51 D5 0.05758 0.05758 0.000001000.00000 52 D6 0.16849 0.16849 0.000001000.00000 53 D7 -0.00308 -0.00308 0.000001000.00000 54 D8 0.05703 0.05703 0.000001000.00000 55 D9 0.16794 0.16794 0.000001000.00000 56 D10 -0.00362 -0.00362 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01352 -0.01352 0.000001000.00000 59 D13 -0.00438 -0.00438 0.000001000.00000 60 D14 0.00438 0.00438 0.000001000.00000 61 D15 -0.00913 -0.00913 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01352 0.01352 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00913 0.00913 0.000001000.00000 66 D20 -0.05758 -0.05758 0.000001000.00000 67 D21 -0.05703 -0.05703 0.000001000.00000 68 D22 0.00308 0.00308 0.000001000.00000 69 D23 0.00362 0.00362 0.000001000.00000 70 D24 -0.16849 -0.16849 0.000001000.00000 71 D25 -0.16794 -0.16794 0.000001000.00000 72 D26 0.00308 0.00308 0.000001000.00000 73 D27 -0.16849 -0.16849 0.000001000.00000 74 D28 0.00362 0.00362 0.000001000.00000 75 D29 -0.16794 -0.16794 0.000001000.00000 76 D30 0.05758 0.05758 0.000001000.00000 77 D31 0.05703 0.05703 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01352 -0.01352 0.000001000.00000 80 D34 -0.00438 -0.00438 0.000001000.00000 81 D35 0.00438 0.00438 0.000001000.00000 82 D36 -0.00913 -0.00913 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01352 0.01352 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00913 0.00913 0.000001000.00000 87 D41 -0.05758 -0.05758 0.000001000.00000 88 D42 -0.05703 -0.05703 0.000001000.00000 RFO step: Lambda0=4.940875792D-02 Lambda=-2.45418336D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.04195572 RMS(Int)= 0.00128682 Iteration 2 RMS(Cart)= 0.00143611 RMS(Int)= 0.00044782 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00044782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62633 -0.03084 0.00000 -0.00187 -0.00179 2.62454 R2 2.04660 -0.00766 0.00000 -0.00405 -0.00405 2.04255 R3 2.04955 -0.00716 0.00000 -0.00465 -0.00465 2.04490 R4 2.62633 -0.03084 0.00000 -0.00165 -0.00179 2.62454 R5 2.04596 -0.01476 0.00000 -0.00317 -0.00317 2.04279 R6 4.77755 0.02985 0.00000 -0.06904 -0.06666 4.71089 R7 2.04660 -0.00766 0.00000 -0.00403 -0.00405 2.04255 R8 2.04955 -0.00716 0.00000 -0.00464 -0.00465 2.04490 R9 2.62633 -0.03084 0.00000 -0.00165 -0.00179 2.62454 R10 2.04955 -0.00716 0.00000 -0.00464 -0.00465 2.04490 R11 2.04660 -0.00766 0.00000 -0.00403 -0.00405 2.04255 R12 2.62633 -0.03084 0.00000 -0.00187 -0.00179 2.62454 R13 2.04596 -0.01476 0.00000 -0.00317 -0.00317 2.04279 R14 2.04955 -0.00716 0.00000 -0.00465 -0.00465 2.04490 R15 2.04660 -0.00766 0.00000 -0.00405 -0.00405 2.04255 R16 4.77755 0.02985 0.00000 -0.06666 -0.06666 4.71089 A1 2.10799 -0.00206 0.00000 0.00580 0.00588 2.11387 A2 2.08085 -0.00240 0.00000 0.00051 0.00067 2.08152 A3 1.99259 0.00574 0.00000 0.00849 0.00764 2.00023 A4 2.18259 0.01402 0.00000 -0.02581 -0.02636 2.15623 A5 2.04821 -0.00756 0.00000 0.01077 0.01050 2.05871 A6 2.04821 -0.00756 0.00000 0.01073 0.01050 2.05871 A7 1.47447 0.01764 0.00000 0.03403 0.03481 1.50928 A8 2.10799 -0.00206 0.00000 0.00568 0.00588 2.11387 A9 2.08085 -0.00240 0.00000 0.00043 0.00067 2.08152 A10 1.78935 0.00255 0.00000 -0.02514 -0.02618 1.76318 A11 1.87872 -0.02390 0.00000 -0.03930 -0.03975 1.83897 A12 1.99259 0.00574 0.00000 0.00839 0.00764 2.00023 A13 1.47447 0.01764 0.00000 0.03403 0.03481 1.50928 A14 1.87872 -0.02390 0.00000 -0.03930 -0.03975 1.83897 A15 1.78935 0.00255 0.00000 -0.02514 -0.02618 1.76318 A16 2.08085 -0.00240 0.00000 0.00043 0.00067 2.08152 A17 2.10799 -0.00206 0.00000 0.00568 0.00588 2.11387 A18 1.99259 0.00574 0.00000 0.00839 0.00764 2.00023 A19 2.18259 0.01402 0.00000 -0.02581 -0.02636 2.15623 A20 2.04821 -0.00756 0.00000 0.01073 0.01050 2.05871 A21 2.04821 -0.00756 0.00000 0.01077 0.01050 2.05871 A22 2.08085 -0.00240 0.00000 0.00051 0.00067 2.08152 A23 2.10799 -0.00206 0.00000 0.00580 0.00588 2.11387 A24 1.99259 0.00574 0.00000 0.00849 0.00764 2.00023 A25 1.47447 0.01764 0.00000 0.03357 0.03481 1.50928 A26 1.78935 0.00255 0.00000 -0.02530 -0.02618 1.76318 A27 1.87872 -0.02390 0.00000 -0.03930 -0.03975 1.83897 A28 1.47447 0.01764 0.00000 0.03357 0.03481 1.50928 A29 1.87872 -0.02390 0.00000 -0.03930 -0.03975 1.83897 A30 1.78935 0.00255 0.00000 -0.02530 -0.02618 1.76318 D1 -2.75741 -0.01831 0.00000 -0.08244 -0.08152 -2.83893 D2 0.48510 -0.00461 0.00000 -0.03129 -0.03119 0.45391 D3 -0.11238 -0.01380 0.00000 -0.04642 -0.04580 -0.15819 D4 3.13013 -0.00011 0.00000 0.00473 0.00452 3.13465 D5 -1.75771 0.03161 0.00000 0.07261 0.07192 -1.68579 D6 2.75741 0.01831 0.00000 0.08175 0.08152 2.83893 D7 0.11238 0.01380 0.00000 0.04643 0.04580 0.15819 D8 1.28296 0.01791 0.00000 0.02146 0.02160 1.30456 D9 -0.48510 0.00461 0.00000 0.03060 0.03119 -0.45391 D10 -3.13013 0.00011 0.00000 -0.00472 -0.00452 -3.13465 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07599 0.00139 0.00000 0.00843 0.00800 2.08400 D13 -2.10039 -0.00147 0.00000 -0.01220 -0.01198 -2.11237 D14 2.10039 0.00147 0.00000 0.01220 0.01198 2.11237 D15 -2.10681 0.00286 0.00000 0.02063 0.01998 -2.08682 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07599 -0.00139 0.00000 -0.00843 -0.00800 -2.08400 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.10681 -0.00286 0.00000 -0.02063 -0.01998 2.08682 D20 1.75771 -0.03161 0.00000 -0.07261 -0.07192 1.68579 D21 -1.28296 -0.01791 0.00000 -0.02146 -0.02160 -1.30456 D22 -0.11238 -0.01380 0.00000 -0.04643 -0.04580 -0.15819 D23 3.13013 -0.00011 0.00000 0.00472 0.00452 3.13465 D24 -2.75741 -0.01831 0.00000 -0.08175 -0.08152 -2.83893 D25 0.48510 -0.00461 0.00000 -0.03060 -0.03119 0.45391 D26 0.11238 0.01380 0.00000 0.04642 0.04580 0.15819 D27 2.75741 0.01831 0.00000 0.08244 0.08152 2.83893 D28 -3.13013 0.00011 0.00000 -0.00473 -0.00452 -3.13465 D29 -0.48510 0.00461 0.00000 0.03129 0.03119 -0.45391 D30 1.75771 -0.03161 0.00000 -0.07285 -0.07192 1.68579 D31 -1.28296 -0.01791 0.00000 -0.02170 -0.02160 -1.30456 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07599 -0.00139 0.00000 -0.00837 -0.00800 -2.08400 D34 2.10039 0.00147 0.00000 0.01222 0.01198 2.11237 D35 -2.10039 -0.00147 0.00000 -0.01222 -0.01198 -2.11237 D36 2.10681 -0.00286 0.00000 -0.02059 -0.01998 2.08682 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07599 0.00139 0.00000 0.00837 0.00800 2.08400 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.10681 0.00286 0.00000 0.02059 0.01998 -2.08682 D41 -1.75771 0.03161 0.00000 0.07285 0.07192 -1.68579 D42 1.28296 0.01791 0.00000 0.02170 0.02160 1.30456 Item Value Threshold Converged? Maximum Force 0.031608 0.000450 NO RMS Force 0.014431 0.000300 NO Maximum Displacement 0.135261 0.001800 NO RMS Displacement 0.042217 0.001200 NO Predicted change in Energy=-2.039382D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050204 -0.443703 0.120426 2 6 0 0.040301 0.153731 1.370937 3 6 0 1.245110 0.427219 2.005392 4 6 0 0.913338 -1.720981 3.225925 5 6 0 -0.268744 -1.847311 2.507860 6 6 0 -0.381976 -2.591902 1.340959 7 1 0 -0.961433 -0.392139 -0.458612 8 1 0 -0.871690 0.288211 1.935506 9 1 0 -1.105700 -1.226982 2.796386 10 1 0 0.440669 -3.225154 1.035649 11 1 0 -1.348214 -2.896509 0.964285 12 1 0 0.848760 -0.582794 -0.465648 13 1 0 1.297083 1.126404 2.828024 14 1 0 2.170644 0.305992 1.457982 15 1 0 1.762552 -2.336368 2.959279 16 1 0 0.910303 -1.377966 4.250921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388847 0.000000 3 C 2.447333 1.388847 0.000000 4 C 3.493419 2.778078 2.492897 0.000000 5 C 2.778078 2.322127 2.778078 1.388847 0.000000 6 C 2.492897 2.778078 3.493419 2.447333 1.388847 7 H 1.080872 2.156084 3.407565 4.342396 3.375989 8 H 2.122511 1.080996 2.122511 2.981336 2.291635 9 H 2.981336 2.291635 2.981336 2.122511 1.080996 10 H 2.969017 3.419002 3.863593 2.698751 2.137550 11 H 2.900550 3.375989 4.342396 3.407565 2.156084 12 H 1.082112 2.137550 2.698751 3.863593 3.419002 13 H 3.407565 2.156084 1.080872 2.900550 3.375989 14 H 2.698751 2.137550 1.082112 2.969017 3.419002 15 H 3.863593 3.419002 2.969017 1.082112 2.137550 16 H 4.342396 3.375989 2.900550 1.080872 2.156084 6 7 8 9 10 6 C 0.000000 7 H 2.900550 0.000000 8 H 2.981336 2.490529 0.000000 9 H 2.122511 3.363449 1.758319 0.000000 10 H 1.082112 3.496381 3.856911 3.079634 0.000000 11 H 1.080872 2.906218 3.363449 2.490529 1.820220 12 H 2.969017 1.820220 3.079634 3.856911 3.066350 13 H 4.342396 4.267182 2.490529 3.363449 4.783525 14 H 3.863593 3.737730 3.079634 3.856911 3.954765 15 H 2.698751 4.783525 3.856911 3.079634 2.497532 16 H 3.407565 5.162843 3.363449 2.490529 3.737730 11 12 13 14 15 11 H 0.000000 12 H 3.496381 0.000000 13 H 5.162843 3.737730 0.000000 14 H 4.783525 2.497532 1.820220 0.000000 15 H 3.737730 3.954765 3.496381 3.066350 0.000000 16 H 4.267182 4.783525 2.906218 3.496381 1.820220 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 -1.223667 1.246449 -0.200339 2 6 0 0.000000 1.161063 0.451002 3 6 0 1.223667 1.246449 -0.200339 4 6 0 1.223667 -1.246449 -0.200339 5 6 0 0.000000 -1.161063 0.451002 6 6 0 -1.223667 -1.246449 -0.200339 7 1 0 -2.133591 1.453109 0.345200 8 1 0 0.000000 0.879159 1.494593 9 1 0 0.000000 -0.879159 1.494593 10 1 0 -1.248766 -1.533175 -1.243470 11 1 0 -2.133591 -1.453109 0.345200 12 1 0 -1.248766 1.533175 -1.243470 13 1 0 2.133591 1.453109 0.345200 14 1 0 1.248766 1.533175 -1.243470 15 1 0 1.248766 -1.533175 -1.243470 16 1 0 2.133591 -1.453109 0.345200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4125918 3.4975704 2.2664224 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 224.8907236680 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) = -231.537460711 A.U. after 12 cycles Convg = 0.2605D-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 0.001206517 0.005425085 0.016661545 2 6 0.023022491 0.046157632 -0.037147110 3 6 -0.015097407 -0.005537073 -0.007064236 4 6 -0.014213165 0.000188322 -0.010317207 5 6 0.006778757 -0.059019249 0.022610763 6 6 0.002090758 0.011150480 0.013408573 7 1 0.001273516 -0.008439320 0.008880996 8 1 0.007388633 0.015710774 -0.012336273 9 1 0.001915655 -0.019726318 0.007797860 10 1 -0.002413715 0.006595473 -0.000030596 11 1 0.004321499 0.011296126 -0.002332003 12 1 -0.003845000 -0.002671984 0.005234853 13 1 -0.003501641 -0.011649960 0.001932096 14 1 -0.004952262 -0.003416466 0.003623546 15 1 -0.003520976 0.005850991 -0.001641903 16 1 -0.000453658 0.008085486 -0.009280903 ------------------------------------------------------------------- Cartesian Forces: Max 0.059019249 RMS 0.015156337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026446020 RMS 0.011755500 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 --- 0.04896 0.01401 0.01776 0.01896 0.02146 Eigenvalues --- 0.03309 0.04162 0.00635 0.05458 0.05532 Eigenvalues --- 0.05606 0.05683 0.06096 0.07415 0.07576 Eigenvalues --- 0.07825 0.07868 0.08020 0.08186 0.08194 Eigenvalues --- 0.08271 0.10098 0.12340 0.15587 0.15796 Eigenvalues --- 0.15811 0.17432 0.32770 0.34440 0.34442 Eigenvalues --- 0.34444 0.34444 0.34449 0.34451 0.34451 Eigenvalues --- 0.34488 0.34618 0.38085 0.40022 0.40075 Eigenvalues --- 0.41594 0.598651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.57832 -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 -0.57832 -0.02609 -0.01787 -0.02307 0.00000 A5 A6 A7 A8 A9 1 -0.01047 0.01047 -0.11163 0.02609 0.01787 A10 A11 A12 A13 A14 1 -0.03760 -0.00078 0.02307 -0.11163 -0.00078 A15 A16 A17 A18 A19 1 -0.03760 0.01787 0.02609 0.02307 0.00000 A20 A21 A22 A23 A24 1 0.01047 -0.01047 -0.01787 -0.02609 -0.02307 A25 A26 A27 A28 A29 1 0.11163 0.03760 0.00078 0.11163 0.00078 A30 D1 D2 D3 D4 1 0.03760 0.16942 0.16858 -0.00273 -0.00358 D5 D6 D7 D8 D9 1 0.05953 0.16942 -0.00273 0.05869 0.16858 D10 D11 D12 D13 D14 1 -0.00358 0.00000 -0.01281 -0.00367 0.00367 D15 D16 D17 D18 D19 1 -0.00915 0.00000 0.01281 0.00000 0.00915 D20 D21 D22 D23 D24 1 -0.05953 -0.05869 0.00273 0.00358 -0.16942 D25 D26 D27 D28 D29 1 -0.16858 0.00273 -0.16942 0.00358 -0.16858 D30 D31 D32 D33 D34 1 0.05953 0.05869 0.00000 -0.01281 -0.00367 D35 D36 D37 D38 D39 1 0.00367 -0.00915 0.00000 0.01281 0.00000 D40 D41 D42 1 0.00915 -0.05953 -0.05869 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 0.04896 2 R2 0.00453 0.00453 -0.01972 0.01401 3 R3 0.00340 0.00340 0.00000 0.01776 4 R4 -0.05321 -0.05321 0.00000 0.01896 5 R5 0.00000 0.00000 0.00047 0.02146 6 R6 0.57832 0.57832 0.00000 0.03309 7 R7 -0.00453 -0.00453 0.00000 0.04162 8 R8 -0.00340 -0.00340 0.00000 0.00635 9 R9 -0.05321 -0.05321 0.01028 0.05458 10 R10 -0.00340 -0.00340 0.00000 0.05532 11 R11 -0.00453 -0.00453 0.00000 0.05606 12 R12 0.05321 0.05321 0.00000 0.05683 13 R13 0.00000 0.00000 0.00000 0.06096 14 R14 0.00340 0.00340 0.00000 0.07415 15 R15 0.00453 0.00453 0.00237 0.07576 16 R16 -0.57832 -0.57832 0.00000 0.07825 17 A1 -0.02609 -0.02609 0.00725 0.07868 18 A2 -0.01787 -0.01787 0.00000 0.08020 19 A3 -0.02307 -0.02307 0.00000 0.08186 20 A4 0.00000 0.00000 0.00085 0.08194 21 A5 -0.01047 -0.01047 0.00000 0.08271 22 A6 0.01047 0.01047 0.00000 0.10098 23 A7 -0.11163 -0.11163 0.00000 0.12340 24 A8 0.02609 0.02609 -0.01456 0.15587 25 A9 0.01787 0.01787 0.00000 0.15796 26 A10 -0.03760 -0.03760 0.00000 0.15811 27 A11 -0.00078 -0.00078 0.00000 0.17432 28 A12 0.02307 0.02307 0.00321 0.32770 29 A13 -0.11163 -0.11163 -0.00295 0.34440 30 A14 -0.00078 -0.00078 0.00000 0.34442 31 A15 -0.03760 -0.03760 0.00000 0.34444 32 A16 0.01787 0.01787 0.00000 0.34444 33 A17 0.02609 0.02609 0.00000 0.34449 34 A18 0.02307 0.02307 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.01047 0.01047 -0.00731 0.34488 37 A21 -0.01047 -0.01047 0.00000 0.34618 38 A22 -0.01787 -0.01787 0.00000 0.38085 39 A23 -0.02609 -0.02609 0.00000 0.40022 40 A24 -0.02307 -0.02307 -0.00707 0.40075 41 A25 0.11163 0.11163 0.00000 0.41594 42 A26 0.03760 0.03760 0.04639 0.59865 43 A27 0.00078 0.00078 0.000001000.00000 44 A28 0.11163 0.11163 0.000001000.00000 45 A29 0.00078 0.00078 0.000001000.00000 46 A30 0.03760 0.03760 0.000001000.00000 47 D1 0.16942 0.16942 0.000001000.00000 48 D2 0.16858 0.16858 0.000001000.00000 49 D3 -0.00273 -0.00273 0.000001000.00000 50 D4 -0.00358 -0.00358 0.000001000.00000 51 D5 0.05953 0.05953 0.000001000.00000 52 D6 0.16942 0.16942 0.000001000.00000 53 D7 -0.00273 -0.00273 0.000001000.00000 54 D8 0.05869 0.05869 0.000001000.00000 55 D9 0.16858 0.16858 0.000001000.00000 56 D10 -0.00358 -0.00358 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01281 -0.01281 0.000001000.00000 59 D13 -0.00367 -0.00367 0.000001000.00000 60 D14 0.00367 0.00367 0.000001000.00000 61 D15 -0.00915 -0.00915 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01281 0.01281 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00915 0.00915 0.000001000.00000 66 D20 -0.05953 -0.05953 0.000001000.00000 67 D21 -0.05869 -0.05869 0.000001000.00000 68 D22 0.00273 0.00273 0.000001000.00000 69 D23 0.00358 0.00358 0.000001000.00000 70 D24 -0.16942 -0.16942 0.000001000.00000 71 D25 -0.16858 -0.16858 0.000001000.00000 72 D26 0.00273 0.00273 0.000001000.00000 73 D27 -0.16942 -0.16942 0.000001000.00000 74 D28 0.00358 0.00358 0.000001000.00000 75 D29 -0.16858 -0.16858 0.000001000.00000 76 D30 0.05953 0.05953 0.000001000.00000 77 D31 0.05869 0.05869 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01281 -0.01281 0.000001000.00000 80 D34 -0.00367 -0.00367 0.000001000.00000 81 D35 0.00367 0.00367 0.000001000.00000 82 D36 -0.00915 -0.00915 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01281 0.01281 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00915 0.00915 0.000001000.00000 87 D41 -0.05953 -0.05953 0.000001000.00000 88 D42 -0.05869 -0.05869 0.000001000.00000 RFO step: Lambda0=4.896351604D-02 Lambda=-1.88851538D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.04182406 RMS(Int)= 0.00118660 Iteration 2 RMS(Cart)= 0.00139921 RMS(Int)= 0.00040061 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00040061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62454 -0.02645 0.00000 -0.00733 -0.00726 2.61728 R2 2.04255 -0.00623 0.00000 -0.00404 -0.00404 2.03851 R3 2.04490 -0.00569 0.00000 -0.00415 -0.00415 2.04074 R4 2.62454 -0.02645 0.00000 -0.00711 -0.00726 2.61728 R5 2.04279 -0.01072 0.00000 -0.00078 -0.00078 2.04200 R6 4.71089 0.02064 0.00000 -0.09109 -0.08868 4.62221 R7 2.04255 -0.00623 0.00000 -0.00402 -0.00404 2.03851 R8 2.04490 -0.00569 0.00000 -0.00414 -0.00415 2.04074 R9 2.62454 -0.02645 0.00000 -0.00711 -0.00726 2.61728 R10 2.04490 -0.00569 0.00000 -0.00414 -0.00415 2.04074 R11 2.04255 -0.00623 0.00000 -0.00402 -0.00404 2.03851 R12 2.62454 -0.02645 0.00000 -0.00733 -0.00726 2.61728 R13 2.04279 -0.01072 0.00000 -0.00078 -0.00078 2.04200 R14 2.04490 -0.00569 0.00000 -0.00415 -0.00415 2.04074 R15 2.04255 -0.00623 0.00000 -0.00404 -0.00404 2.03851 R16 4.71089 0.02064 0.00000 -0.08868 -0.08868 4.62221 A1 2.11387 -0.00181 0.00000 0.00123 0.00127 2.11515 A2 2.08152 -0.00160 0.00000 -0.00141 -0.00111 2.08041 A3 2.00023 0.00440 0.00000 0.00846 0.00786 2.00809 A4 2.15623 0.01067 0.00000 -0.02246 -0.02308 2.13315 A5 2.05871 -0.00606 0.00000 0.00719 0.00665 2.06536 A6 2.05871 -0.00606 0.00000 0.00715 0.00665 2.06536 A7 1.50928 0.01470 0.00000 0.03888 0.03949 1.54877 A8 2.11387 -0.00181 0.00000 0.00113 0.00127 2.11515 A9 2.08152 -0.00160 0.00000 -0.00149 -0.00111 2.08041 A10 1.76318 0.00185 0.00000 -0.01822 -0.01910 1.74408 A11 1.83897 -0.01973 0.00000 -0.03999 -0.04035 1.79862 A12 2.00023 0.00440 0.00000 0.00836 0.00786 2.00809 A13 1.50928 0.01470 0.00000 0.03888 0.03949 1.54877 A14 1.83897 -0.01973 0.00000 -0.03999 -0.04035 1.79862 A15 1.76318 0.00185 0.00000 -0.01822 -0.01910 1.74408 A16 2.08152 -0.00160 0.00000 -0.00149 -0.00111 2.08041 A17 2.11387 -0.00181 0.00000 0.00113 0.00127 2.11515 A18 2.00023 0.00440 0.00000 0.00836 0.00786 2.00809 A19 2.15623 0.01067 0.00000 -0.02246 -0.02308 2.13315 A20 2.05871 -0.00606 0.00000 0.00715 0.00665 2.06536 A21 2.05871 -0.00606 0.00000 0.00719 0.00665 2.06536 A22 2.08152 -0.00160 0.00000 -0.00141 -0.00111 2.08041 A23 2.11387 -0.00181 0.00000 0.00123 0.00127 2.11515 A24 2.00023 0.00440 0.00000 0.00846 0.00786 2.00809 A25 1.50928 0.01470 0.00000 0.03842 0.03949 1.54877 A26 1.76318 0.00185 0.00000 -0.01838 -0.01910 1.74408 A27 1.83897 -0.01973 0.00000 -0.04000 -0.04035 1.79862 A28 1.50928 0.01470 0.00000 0.03842 0.03949 1.54877 A29 1.83897 -0.01973 0.00000 -0.04000 -0.04035 1.79862 A30 1.76318 0.00185 0.00000 -0.01838 -0.01910 1.74408 D1 -2.83893 -0.01526 0.00000 -0.07425 -0.07334 -2.91227 D2 0.45391 -0.00323 0.00000 -0.01111 -0.01102 0.44289 D3 -0.15819 -0.01166 0.00000 -0.05154 -0.05094 -0.20913 D4 3.13465 0.00037 0.00000 0.01160 0.01137 -3.13716 D5 -1.68579 0.02620 0.00000 0.07573 0.07506 -1.61073 D6 2.83893 0.01526 0.00000 0.07354 0.07334 2.91227 D7 0.15819 0.01166 0.00000 0.05155 0.05094 0.20913 D8 1.30456 0.01416 0.00000 0.01260 0.01275 1.31731 D9 -0.45391 0.00323 0.00000 0.01041 0.01102 -0.44289 D10 -3.13465 -0.00037 0.00000 -0.01158 -0.01137 3.13716 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08400 0.00081 0.00000 0.00600 0.00555 2.08955 D13 -2.11237 -0.00104 0.00000 -0.00772 -0.00763 -2.12000 D14 2.11237 0.00104 0.00000 0.00772 0.00763 2.12000 D15 -2.08682 0.00185 0.00000 0.01372 0.01319 -2.07364 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08400 -0.00081 0.00000 -0.00600 -0.00555 -2.08955 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.08682 -0.00185 0.00000 -0.01372 -0.01319 2.07364 D20 1.68579 -0.02620 0.00000 -0.07573 -0.07506 1.61073 D21 -1.30456 -0.01416 0.00000 -0.01260 -0.01275 -1.31731 D22 -0.15819 -0.01166 0.00000 -0.05155 -0.05094 -0.20913 D23 3.13465 0.00037 0.00000 0.01158 0.01137 -3.13716 D24 -2.83893 -0.01526 0.00000 -0.07354 -0.07334 -2.91227 D25 0.45391 -0.00323 0.00000 -0.01041 -0.01102 0.44289 D26 0.15819 0.01166 0.00000 0.05154 0.05094 0.20913 D27 2.83893 0.01526 0.00000 0.07425 0.07334 2.91227 D28 -3.13465 -0.00037 0.00000 -0.01160 -0.01137 3.13716 D29 -0.45391 0.00323 0.00000 0.01111 0.01102 -0.44289 D30 1.68579 -0.02620 0.00000 -0.07598 -0.07506 1.61073 D31 -1.30456 -0.01416 0.00000 -0.01284 -0.01275 -1.31731 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08400 -0.00081 0.00000 -0.00595 -0.00555 -2.08955 D34 2.11237 0.00104 0.00000 0.00774 0.00763 2.12000 D35 -2.11237 -0.00104 0.00000 -0.00774 -0.00763 -2.12000 D36 2.08682 -0.00185 0.00000 -0.01368 -0.01319 2.07364 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08400 0.00081 0.00000 0.00595 0.00555 2.08955 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.08682 0.00185 0.00000 0.01368 0.01319 -2.07364 D41 -1.68579 0.02620 0.00000 0.07598 0.07506 -1.61073 D42 1.30456 0.01416 0.00000 0.01284 0.01275 1.31731 Item Value Threshold Converged? Maximum Force 0.026446 0.000450 NO RMS Force 0.011756 0.000300 NO Maximum Displacement 0.126347 0.001800 NO RMS Displacement 0.041963 0.001200 NO Predicted change in Energy=-1.663055D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049055 -0.459324 0.141169 2 6 0 0.028591 0.187665 1.363305 3 6 0 1.234588 0.403750 2.009152 4 6 0 0.909061 -1.704009 3.206708 5 6 0 -0.288817 -1.867529 2.530995 6 6 0 -0.374582 -2.567084 1.338726 7 1 0 -0.953693 -0.437404 -0.446044 8 1 0 -0.885600 0.352644 1.915294 9 1 0 -1.136530 -1.272106 2.838421 10 1 0 0.466051 -3.163279 1.016076 11 1 0 -1.328728 -2.865720 0.933641 12 1 0 0.856500 -0.635150 -0.420319 13 1 0 1.307291 1.082799 2.844183 14 1 0 2.156813 0.239132 1.471920 15 1 0 1.766364 -2.288997 2.908316 16 1 0 0.932257 -1.345517 4.223869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385005 0.000000 3 C 2.425283 1.385005 0.000000 4 C 3.444525 2.784204 2.445968 0.000000 5 C 2.784204 2.384967 2.784204 1.385005 0.000000 6 C 2.445968 2.784204 3.444525 2.425283 1.385005 7 H 1.078736 2.151590 3.394717 4.291473 3.368988 8 H 2.122880 1.080581 2.122880 3.019666 2.380001 9 H 3.019666 2.380001 3.019666 2.122880 1.080581 10 H 2.888281 3.397170 3.781607 2.669194 2.131613 11 H 2.838364 3.368988 4.291473 3.394717 2.151590 12 H 1.079915 2.131613 2.669194 3.781607 3.397170 13 H 3.394717 2.151590 1.078736 2.838364 3.368988 14 H 2.669194 2.131613 1.079915 2.888281 3.397170 15 H 3.781607 3.397170 2.888281 1.079915 2.131613 16 H 4.291473 3.368988 2.838364 1.078736 2.151590 6 7 8 9 10 6 C 0.000000 7 H 2.838364 0.000000 8 H 3.019666 2.490930 0.000000 9 H 2.122880 3.393799 1.885455 0.000000 10 H 1.079915 3.403508 3.872631 3.076645 0.000000 11 H 1.078736 2.817960 3.393799 2.490930 1.821144 12 H 2.888281 1.821144 3.076645 3.872631 2.933789 13 H 4.291473 4.271845 2.490930 3.393799 4.698813 14 H 3.781607 3.716388 3.076645 3.872631 3.826601 15 H 2.669194 4.698813 3.872631 3.076645 2.456777 16 H 3.394717 5.117574 3.393799 2.490930 3.716388 11 12 13 14 15 11 H 0.000000 12 H 3.403508 0.000000 13 H 5.117574 3.716388 0.000000 14 H 4.698813 2.456777 1.821144 0.000000 15 H 3.716388 3.826601 3.403508 2.933789 0.000000 16 H 4.271845 4.698813 2.817960 3.403508 1.821144 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 -1.212641 1.222984 -0.203414 2 6 0 0.000000 1.192484 0.465025 3 6 0 1.212641 1.222984 -0.203414 4 6 0 1.212641 -1.222984 -0.203414 5 6 0 0.000000 -1.192484 0.465025 6 6 0 -1.212641 -1.222984 -0.203414 7 1 0 -2.135923 1.408980 0.322540 8 1 0 0.000000 0.942727 1.516347 9 1 0 0.000000 -0.942727 1.516347 10 1 0 -1.228389 -1.466895 -1.255305 11 1 0 -2.135923 -1.408980 0.322540 12 1 0 -1.228389 1.466895 -1.255305 13 1 0 2.135923 1.408980 0.322540 14 1 0 1.228389 1.466895 -1.255305 15 1 0 1.228389 -1.466895 -1.255305 16 1 0 2.135923 -1.408980 0.322540 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4473854 3.5349323 2.3029471 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 225.7396881906 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) = -231.554007241 A.U. after 10 cycles Convg = 0.7489D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002739975 0.002157119 0.014007717 2 6 0.022473288 0.033529108 -0.030934879 3 6 -0.013438075 -0.005035889 -0.001560362 4 6 -0.012010305 0.004208804 -0.006812877 5 6 0.009955189 -0.047524584 0.015117031 6 6 -0.001312205 0.011401812 0.008755202 7 1 0.000867533 -0.006434562 0.007020660 8 1 0.006201741 0.012587188 -0.010077453 9 1 0.001781634 -0.016032651 0.006183351 10 1 -0.002095144 0.004845529 -0.000166880 11 1 0.003227627 0.008846863 -0.001661718 12 1 -0.003154091 -0.002011066 0.003728800 13 1 -0.002918613 -0.008980227 0.001510988 14 1 -0.003669515 -0.002357618 0.002978746 15 1 -0.002610568 0.004498977 -0.000916935 16 1 -0.000558518 0.006301198 -0.007171390 ------------------------------------------------------------------- Cartesian Forces: Max 0.047524584 RMS 0.012145145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021567264 RMS 0.009258053 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 --- 0.04255 0.01113 0.01759 0.01918 0.02254 Eigenvalues --- 0.03440 0.00623 0.04307 0.05629 0.05657 Eigenvalues --- 0.05736 0.05806 0.06373 0.07481 0.07593 Eigenvalues --- 0.07753 0.07872 0.07966 0.08073 0.08235 Eigenvalues --- 0.08498 0.09888 0.12652 0.15590 0.15628 Eigenvalues --- 0.15691 0.17495 0.32759 0.34442 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34495 0.34618 0.38075 0.39938 0.40245 Eigenvalues --- 0.42062 0.598161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.48779 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 -0.48779 -0.01112 -0.03132 -0.02767 0.00000 A5 A6 A7 A8 A9 1 0.00770 -0.00770 -0.09321 0.01112 0.03132 A10 A11 A12 A13 A14 1 -0.10003 0.02846 0.02767 -0.09321 0.02846 A15 A16 A17 A18 A19 1 -0.10003 0.03132 0.01112 0.02767 0.00000 A20 A21 A22 A23 A24 1 -0.00770 0.00770 -0.03132 -0.01112 -0.02767 A25 A26 A27 A28 A29 1 0.09321 0.10003 -0.02846 0.09321 -0.02846 A30 D1 D2 D3 D4 1 0.10003 0.22471 0.22561 0.03469 0.03559 D5 D6 D7 D8 D9 1 0.05139 0.22471 0.03469 0.05229 0.22561 D10 D11 D12 D13 D14 1 0.03559 0.00000 0.01165 0.01468 -0.01468 D15 D16 D17 D18 D19 1 -0.00303 0.00000 -0.01165 0.00000 0.00303 D20 D21 D22 D23 D24 1 -0.05139 -0.05229 -0.03469 -0.03559 -0.22471 D25 D26 D27 D28 D29 1 -0.22561 -0.03469 -0.22471 -0.03559 -0.22561 D30 D31 D32 D33 D34 1 0.05139 0.05229 0.00000 0.01165 0.01468 D35 D36 D37 D38 D39 1 -0.01468 -0.00303 0.00000 -0.01165 0.00000 D40 D41 D42 1 0.00303 -0.05139 -0.05229 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9537 Tangent TS vect // Eig F Eigenval 1 R1 0.05318 -0.00014 0.00000 0.04255 2 R2 0.00453 0.00000 -0.03254 0.01113 3 R3 0.00340 0.00000 0.00000 0.01759 4 R4 -0.05318 0.00014 0.00000 0.01918 5 R5 0.00000 0.00000 0.00876 0.02254 6 R6 0.57792 0.48779 0.00000 0.03440 7 R7 -0.00453 0.00000 0.00000 0.00623 8 R8 -0.00340 0.00000 0.00000 0.04307 9 R9 -0.05318 0.00014 0.01671 0.05629 10 R10 -0.00340 0.00000 0.00000 0.05657 11 R11 -0.00453 0.00000 0.00000 0.05736 12 R12 0.05318 -0.00014 0.00000 0.05806 13 R13 0.00000 0.00000 0.00000 0.06373 14 R14 0.00340 0.00000 0.00000 0.07481 15 R15 0.00453 0.00000 0.00521 0.07593 16 R16 -0.57792 -0.48779 0.00000 0.07753 17 A1 -0.02630 -0.01112 0.00979 0.07872 18 A2 -0.01594 -0.03132 0.00000 0.07966 19 A3 -0.02170 -0.02767 0.00000 0.08073 20 A4 0.00000 0.00000 0.00000 0.08235 21 A5 -0.01059 0.00770 0.00695 0.08498 22 A6 0.01059 -0.00770 0.00000 0.09888 23 A7 -0.11088 -0.09321 0.00000 0.12652 24 A8 0.02630 0.01112 0.00000 0.15590 25 A9 0.01594 0.03132 0.00000 0.15628 26 A10 -0.03703 -0.10003 -0.02316 0.15691 27 A11 -0.00180 0.02846 0.00000 0.17495 28 A12 0.02170 0.02767 0.00600 0.32759 29 A13 -0.11088 -0.09321 -0.00361 0.34442 30 A14 -0.00180 0.02846 0.00000 0.34444 31 A15 -0.03703 -0.10003 0.00000 0.34444 32 A16 0.01594 0.03132 0.00000 0.34444 33 A17 0.02630 0.01112 0.00000 0.34451 34 A18 0.02170 0.02767 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.01059 -0.00770 -0.01130 0.34495 37 A21 -0.01059 0.00770 0.00000 0.34618 38 A22 -0.01594 -0.03132 0.00000 0.38075 39 A23 -0.02630 -0.01112 0.00000 0.39938 40 A24 -0.02170 -0.02767 -0.00848 0.40245 41 A25 0.11088 0.09321 0.00000 0.42062 42 A26 0.03703 0.10003 0.07191 0.59816 43 A27 0.00180 -0.02846 0.000001000.00000 44 A28 0.11088 0.09321 0.000001000.00000 45 A29 0.00180 -0.02846 0.000001000.00000 46 A30 0.03703 0.10003 0.000001000.00000 47 D1 0.16998 0.22471 0.000001000.00000 48 D2 0.16874 0.22561 0.000001000.00000 49 D3 -0.00235 0.03469 0.000001000.00000 50 D4 -0.00359 0.03559 0.000001000.00000 51 D5 0.06113 0.05139 0.000001000.00000 52 D6 0.16998 0.22471 0.000001000.00000 53 D7 -0.00235 0.03469 0.000001000.00000 54 D8 0.05990 0.05229 0.000001000.00000 55 D9 0.16874 0.22561 0.000001000.00000 56 D10 -0.00359 0.03559 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01195 0.01165 0.000001000.00000 59 D13 -0.00252 0.01468 0.000001000.00000 60 D14 0.00252 -0.01468 0.000001000.00000 61 D15 -0.00943 -0.00303 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01195 -0.01165 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00943 0.00303 0.000001000.00000 66 D20 -0.06113 -0.05139 0.000001000.00000 67 D21 -0.05990 -0.05229 0.000001000.00000 68 D22 0.00235 -0.03469 0.000001000.00000 69 D23 0.00359 -0.03559 0.000001000.00000 70 D24 -0.16998 -0.22471 0.000001000.00000 71 D25 -0.16874 -0.22561 0.000001000.00000 72 D26 0.00235 -0.03469 0.000001000.00000 73 D27 -0.16998 -0.22471 0.000001000.00000 74 D28 0.00359 -0.03559 0.000001000.00000 75 D29 -0.16874 -0.22561 0.000001000.00000 76 D30 0.06113 0.05139 0.000001000.00000 77 D31 0.05990 0.05229 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01195 0.01165 0.000001000.00000 80 D34 -0.00252 0.01468 0.000001000.00000 81 D35 0.00252 -0.01468 0.000001000.00000 82 D36 -0.00943 -0.00303 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01195 -0.01165 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00943 0.00303 0.000001000.00000 87 D41 -0.06113 -0.05139 0.000001000.00000 88 D42 -0.05990 -0.05229 0.000001000.00000 RFO step: Lambda0=4.255463994D-02 Lambda=-3.84844942D-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)= 0.04454160 RMS(Int)= 0.00116902 Iteration 2 RMS(Cart)= 0.00153310 RMS(Int)= 0.00034305 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00034304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61728 -0.01893 0.00000 -0.00626 -0.00626 2.61102 R2 2.03851 -0.00468 0.00000 -0.00477 -0.00477 2.03374 R3 2.04074 -0.00426 0.00000 -0.00467 -0.00467 2.03608 R4 2.61728 -0.01893 0.00000 -0.00626 -0.00626 2.61102 R5 2.04200 -0.00847 0.00000 -0.00183 -0.00183 2.04018 R6 4.62221 0.01361 0.00000 -0.09412 -0.09412 4.52809 R7 2.03851 -0.00468 0.00000 -0.00477 -0.00477 2.03374 R8 2.04074 -0.00426 0.00000 -0.00467 -0.00467 2.03608 R9 2.61728 -0.01893 0.00000 -0.00626 -0.00626 2.61102 R10 2.04074 -0.00426 0.00000 -0.00467 -0.00467 2.03608 R11 2.03851 -0.00468 0.00000 -0.00477 -0.00477 2.03374 R12 2.61728 -0.01893 0.00000 -0.00626 -0.00626 2.61102 R13 2.04200 -0.00847 0.00000 -0.00183 -0.00183 2.04018 R14 2.04074 -0.00426 0.00000 -0.00467 -0.00467 2.03608 R15 2.03851 -0.00468 0.00000 -0.00477 -0.00477 2.03374 R16 4.62221 0.01361 0.00000 -0.09412 -0.09412 4.52809 A1 2.11515 -0.00143 0.00000 0.00095 0.00092 2.11606 A2 2.08041 -0.00092 0.00000 -0.00114 -0.00064 2.07977 A3 2.00809 0.00309 0.00000 0.00755 0.00690 2.01499 A4 2.13315 0.00931 0.00000 -0.01595 -0.01634 2.11681 A5 2.06536 -0.00549 0.00000 0.00311 0.00267 2.06803 A6 2.06536 -0.00549 0.00000 0.00311 0.00267 2.06803 A7 1.54877 0.01213 0.00000 0.04188 0.04259 1.59136 A8 2.11515 -0.00143 0.00000 0.00095 0.00092 2.11606 A9 2.08041 -0.00092 0.00000 -0.00114 -0.00064 2.07977 A10 1.74408 0.00162 0.00000 -0.01387 -0.01441 1.72967 A11 1.79862 -0.01626 0.00000 -0.04717 -0.04742 1.75120 A12 2.00809 0.00309 0.00000 0.00755 0.00690 2.01499 A13 1.54877 0.01213 0.00000 0.04188 0.04259 1.59136 A14 1.79862 -0.01626 0.00000 -0.04717 -0.04742 1.75120 A15 1.74408 0.00162 0.00000 -0.01387 -0.01441 1.72967 A16 2.08041 -0.00092 0.00000 -0.00114 -0.00064 2.07977 A17 2.11515 -0.00143 0.00000 0.00095 0.00092 2.11606 A18 2.00809 0.00309 0.00000 0.00755 0.00690 2.01499 A19 2.13315 0.00931 0.00000 -0.01595 -0.01634 2.11681 A20 2.06536 -0.00549 0.00000 0.00311 0.00267 2.06803 A21 2.06536 -0.00549 0.00000 0.00311 0.00267 2.06803 A22 2.08041 -0.00092 0.00000 -0.00114 -0.00064 2.07977 A23 2.11515 -0.00143 0.00000 0.00095 0.00092 2.11606 A24 2.00809 0.00309 0.00000 0.00755 0.00690 2.01499 A25 1.54877 0.01213 0.00000 0.04188 0.04259 1.59136 A26 1.74408 0.00162 0.00000 -0.01387 -0.01441 1.72967 A27 1.79862 -0.01626 0.00000 -0.04717 -0.04742 1.75120 A28 1.54877 0.01213 0.00000 0.04188 0.04259 1.59136 A29 1.79862 -0.01626 0.00000 -0.04717 -0.04742 1.75120 A30 1.74408 0.00162 0.00000 -0.01387 -0.01441 1.72967 D1 -2.91227 -0.01237 0.00000 -0.06728 -0.06703 -2.97929 D2 0.44289 -0.00254 0.00000 -0.01460 -0.01454 0.42834 D3 -0.20913 -0.00965 0.00000 -0.04620 -0.04617 -0.25530 D4 -3.13716 0.00018 0.00000 0.00648 0.00632 -3.13085 D5 -1.61073 0.02157 0.00000 0.07675 0.07650 -1.53423 D6 2.91227 0.01237 0.00000 0.06728 0.06703 2.97929 D7 0.20913 0.00965 0.00000 0.04620 0.04617 0.25530 D8 1.31731 0.01174 0.00000 0.02407 0.02401 1.34132 D9 -0.44289 0.00254 0.00000 0.01460 0.01454 -0.42834 D10 3.13716 -0.00018 0.00000 -0.00648 -0.00632 3.13085 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08955 0.00040 0.00000 0.00443 0.00389 2.09344 D13 -2.12000 -0.00101 0.00000 -0.00787 -0.00783 -2.12783 D14 2.12000 0.00101 0.00000 0.00787 0.00783 2.12783 D15 -2.07364 0.00140 0.00000 0.01230 0.01172 -2.06192 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08955 -0.00040 0.00000 -0.00443 -0.00389 -2.09344 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.07364 -0.00140 0.00000 -0.01230 -0.01172 2.06192 D20 1.61073 -0.02157 0.00000 -0.07675 -0.07650 1.53423 D21 -1.31731 -0.01174 0.00000 -0.02407 -0.02401 -1.34132 D22 -0.20913 -0.00965 0.00000 -0.04620 -0.04617 -0.25530 D23 -3.13716 0.00018 0.00000 0.00648 0.00632 -3.13085 D24 -2.91227 -0.01237 0.00000 -0.06728 -0.06703 -2.97929 D25 0.44289 -0.00254 0.00000 -0.01460 -0.01454 0.42834 D26 0.20913 0.00965 0.00000 0.04620 0.04617 0.25530 D27 2.91227 0.01237 0.00000 0.06728 0.06703 2.97929 D28 3.13716 -0.00018 0.00000 -0.00648 -0.00632 3.13085 D29 -0.44289 0.00254 0.00000 0.01460 0.01454 -0.42834 D30 1.61073 -0.02157 0.00000 -0.07675 -0.07650 1.53423 D31 -1.31731 -0.01174 0.00000 -0.02407 -0.02401 -1.34132 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08955 -0.00040 0.00000 -0.00443 -0.00389 -2.09344 D34 2.12000 0.00101 0.00000 0.00787 0.00783 2.12783 D35 -2.12000 -0.00101 0.00000 -0.00787 -0.00783 -2.12783 D36 2.07364 -0.00140 0.00000 -0.01230 -0.01172 2.06192 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08955 0.00040 0.00000 0.00443 0.00389 2.09344 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07364 0.00140 0.00000 0.01230 0.01172 -2.06192 D41 -1.61073 0.02157 0.00000 0.07675 0.07650 -1.53423 D42 1.31731 0.01174 0.00000 0.02407 0.02401 1.34132 Item Value Threshold Converged? Maximum Force 0.021567 0.000450 NO RMS Force 0.009258 0.000300 NO Maximum Displacement 0.141264 0.001800 NO RMS Displacement 0.044698 0.001200 NO Predicted change in Energy=-1.439217D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050064 -0.476875 0.160871 2 6 0 0.023973 0.220914 1.351116 3 6 0 1.224693 0.380225 2.015922 4 6 0 0.905795 -1.684614 3.189092 5 6 0 -0.302486 -1.892885 2.552104 6 6 0 -0.368962 -2.541714 1.334041 7 1 0 -0.948786 -0.476870 -0.431182 8 1 0 -0.891504 0.427398 1.884813 9 1 0 -1.163344 -1.332739 2.884862 10 1 0 0.487486 -3.095617 0.986801 11 1 0 -1.313005 -2.835157 0.908715 12 1 0 0.857842 -0.697596 -0.375671 13 1 0 1.312198 1.043333 2.859046 14 1 0 2.144525 0.167522 1.496734 15 1 0 1.774169 -2.230499 2.859206 16 1 0 0.947980 -1.314954 4.198943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381693 0.000000 3 C 2.408493 1.381693 0.000000 4 C 3.397414 2.790484 2.396160 0.000000 5 C 2.790484 2.452977 2.790484 1.381693 0.000000 6 C 2.396160 2.790484 3.397414 2.408493 1.381693 7 H 1.076210 2.147033 3.383333 4.243171 3.364936 8 H 2.120780 1.079615 2.120780 3.064641 2.485143 9 H 3.064641 2.485143 3.064641 2.120780 1.079615 10 H 2.798023 3.368523 3.699194 2.648773 2.126216 11 H 2.777730 3.364936 4.243171 3.383333 2.147033 12 H 1.077445 2.126216 2.648773 3.699194 3.368523 13 H 3.383333 2.147033 1.076210 2.777730 3.364936 14 H 2.648773 2.126216 1.077445 2.798023 3.368523 15 H 3.699194 3.368523 2.798023 1.077445 2.126216 16 H 4.243171 3.364936 2.777730 1.076210 2.147033 6 7 8 9 10 6 C 0.000000 7 H 2.777730 0.000000 8 H 3.064641 2.486928 0.000000 9 H 2.120780 3.431427 2.042566 0.000000 10 H 1.077445 3.306265 3.888402 3.071744 0.000000 11 H 1.076210 2.736694 3.431427 2.486928 1.820908 12 H 2.798023 1.820908 3.071744 3.888402 2.782803 13 H 4.243171 4.271846 2.486928 3.431427 4.616964 14 H 3.699194 3.701442 3.071744 3.888402 3.695116 15 H 2.648773 4.616964 3.888402 3.071744 2.431025 16 H 3.383333 5.073279 3.431427 2.486928 3.701442 11 12 13 14 15 11 H 0.000000 12 H 3.306265 0.000000 13 H 5.073279 3.701442 0.000000 14 H 4.616964 2.431025 1.820908 0.000000 15 H 3.701442 3.695116 3.306265 2.782803 0.000000 16 H 4.271846 4.616964 2.736694 3.306265 1.820908 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 -1.204247 1.198080 -0.204344 2 6 0 0.000000 1.226488 0.472455 3 6 0 1.204247 1.198080 -0.204344 4 6 0 1.204247 -1.198080 -0.204344 5 6 0 0.000000 -1.226488 0.472455 6 6 0 -1.204247 -1.198080 -0.204344 7 1 0 -2.135923 1.368347 0.306749 8 1 0 0.000000 1.021283 1.532388 9 1 0 0.000000 -1.021283 1.532388 10 1 0 -1.215513 -1.391402 -1.264244 11 1 0 -2.135923 -1.368347 0.306749 12 1 0 -1.215513 1.391402 -1.264244 13 1 0 2.135923 1.368347 0.306749 14 1 0 1.215513 1.391402 -1.264244 15 1 0 1.215513 -1.391402 -1.264244 16 1 0 2.135923 -1.368347 0.306749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4776154 3.5749476 2.3352385 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 226.5751670091 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) = -231.568438746 A.U. after 10 cycles Convg = 0.7603D-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 -0.005262329 -0.001049090 0.011937336 2 6 0.020524668 0.022804097 -0.024640485 3 6 -0.011651454 -0.005344902 0.002639760 4 6 -0.009668736 0.007493036 -0.004654313 5 6 0.011355876 -0.036563096 0.009089905 6 6 -0.003279612 0.011788848 0.004643262 7 1 0.000132385 -0.004523409 0.004936181 8 1 0.004801476 0.010073043 -0.007953592 9 1 0.001284423 -0.012699594 0.004985034 10 1 -0.001500797 0.002808626 -0.000308718 11 1 0.001808512 0.006329378 -0.001229998 12 1 -0.002132079 -0.001278870 0.002013656 13 1 -0.002262323 -0.006133523 0.001451356 14 1 -0.002097548 -0.001255652 0.002063906 15 1 -0.001466267 0.002831843 -0.000258468 16 1 -0.000586196 0.004719265 -0.004714823 ------------------------------------------------------------------- Cartesian Forces: Max 0.036563096 RMS 0.009550238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017037209 RMS 0.006961586 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 --- 0.04218 0.01392 0.01726 0.01932 0.02479 Eigenvalues --- 0.03576 0.00611 0.04489 0.05707 0.05724 Eigenvalues --- 0.05772 0.05982 0.06580 0.07528 0.07576 Eigenvalues --- 0.07721 0.07743 0.07826 0.07939 0.08394 Eigenvalues --- 0.08790 0.09595 0.13100 0.15375 0.15417 Eigenvalues --- 0.15648 0.17649 0.32721 0.34443 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34503 0.34618 0.38071 0.39882 0.40322 Eigenvalues --- 0.42063 0.590631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.47912 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 -0.47912 -0.00163 -0.03412 -0.02984 0.00000 A5 A6 A7 A8 A9 1 0.00982 -0.00982 -0.09177 0.00163 0.03412 A10 A11 A12 A13 A14 1 -0.10042 0.03101 0.02984 -0.09177 0.03101 A15 A16 A17 A18 A19 1 -0.10042 0.03412 0.00163 0.02984 0.00000 A20 A21 A22 A23 A24 1 -0.00982 0.00982 -0.03412 -0.00163 -0.02984 A25 A26 A27 A28 A29 1 0.09177 0.10042 -0.03101 0.09177 -0.03101 A30 D1 D2 D3 D4 1 0.10042 0.22685 0.22830 0.03945 0.04091 D5 D6 D7 D8 D9 1 0.05159 0.22685 0.03945 0.05304 0.22830 D10 D11 D12 D13 D14 1 0.04091 0.00000 0.01855 0.02929 -0.02929 D15 D16 D17 D18 D19 1 -0.01074 0.00000 -0.01855 0.00000 0.01074 D20 D21 D22 D23 D24 1 -0.05159 -0.05304 -0.03945 -0.04091 -0.22685 D25 D26 D27 D28 D29 1 -0.22830 -0.03945 -0.22685 -0.04091 -0.22830 D30 D31 D32 D33 D34 1 0.05159 0.05304 0.00000 0.01855 0.02929 D35 D36 D37 D38 D39 1 -0.02929 -0.01074 0.00000 -0.01855 0.00000 D40 D41 D42 1 0.01074 -0.05159 -0.05304 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9455 Tangent TS vect // Eig F Eigenval 1 R1 0.05319 0.00012 0.00000 0.04218 2 R2 0.00453 0.00000 -0.02730 0.01392 3 R3 0.00340 0.00000 0.00000 0.01726 4 R4 -0.05319 -0.00012 0.00000 0.01932 5 R5 0.00000 0.00000 0.01458 0.02479 6 R6 0.57795 0.47912 0.00000 0.03576 7 R7 -0.00453 0.00000 0.00000 0.00611 8 R8 -0.00340 0.00000 0.00000 0.04489 9 R9 -0.05319 -0.00012 0.00000 0.05707 10 R10 -0.00340 0.00000 0.00000 0.05724 11 R11 -0.00453 0.00000 -0.01420 0.05772 12 R12 0.05319 0.00012 0.00000 0.05982 13 R13 0.00000 0.00000 0.00000 0.06580 14 R14 0.00340 0.00000 -0.00764 0.07528 15 R15 0.00453 0.00000 0.00000 0.07576 16 R16 -0.57795 -0.47912 0.00000 0.07721 17 A1 -0.02709 -0.00163 0.00000 0.07743 18 A2 -0.01374 -0.03412 -0.00412 0.07826 19 A3 -0.02023 -0.02984 0.00000 0.07939 20 A4 0.00000 0.00000 0.00000 0.08394 21 A5 -0.01063 0.00982 0.00676 0.08790 22 A6 0.01063 -0.00982 0.00000 0.09595 23 A7 -0.11028 -0.09177 0.00000 0.13100 24 A8 0.02709 0.00163 0.00000 0.15375 25 A9 0.01374 0.03412 0.00000 0.15417 26 A10 -0.03686 -0.10042 -0.01637 0.15648 27 A11 -0.00232 0.03101 0.00000 0.17649 28 A12 0.02023 0.02984 0.00580 0.32721 29 A13 -0.11028 -0.09177 -0.00170 0.34443 30 A14 -0.00232 0.03101 0.00000 0.34444 31 A15 -0.03686 -0.10042 0.00000 0.34444 32 A16 0.01374 0.03412 0.00000 0.34444 33 A17 0.02709 0.00163 0.00000 0.34451 34 A18 0.02023 0.02984 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.01063 -0.00982 -0.00715 0.34503 37 A21 -0.01063 0.00982 0.00000 0.34618 38 A22 -0.01374 -0.03412 0.00000 0.38071 39 A23 -0.02709 -0.00163 0.00000 0.39882 40 A24 -0.02023 -0.02984 -0.00347 0.40322 41 A25 0.11028 0.09177 0.00000 0.42063 42 A26 0.03686 0.10042 0.05115 0.59063 43 A27 0.00232 -0.03101 0.000001000.00000 44 A28 0.11028 0.09177 0.000001000.00000 45 A29 0.00232 -0.03101 0.000001000.00000 46 A30 0.03686 0.10042 0.000001000.00000 47 D1 0.17024 0.22685 0.000001000.00000 48 D2 0.16867 0.22830 0.000001000.00000 49 D3 -0.00223 0.03945 0.000001000.00000 50 D4 -0.00380 0.04091 0.000001000.00000 51 D5 0.06199 0.05159 0.000001000.00000 52 D6 0.17024 0.22685 0.000001000.00000 53 D7 -0.00223 0.03945 0.000001000.00000 54 D8 0.06042 0.05304 0.000001000.00000 55 D9 0.16867 0.22830 0.000001000.00000 56 D10 -0.00380 0.04091 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01074 0.01855 0.000001000.00000 59 D13 -0.00084 0.02929 0.000001000.00000 60 D14 0.00084 -0.02929 0.000001000.00000 61 D15 -0.00990 -0.01074 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01074 -0.01855 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00990 0.01074 0.000001000.00000 66 D20 -0.06199 -0.05159 0.000001000.00000 67 D21 -0.06042 -0.05304 0.000001000.00000 68 D22 0.00223 -0.03945 0.000001000.00000 69 D23 0.00380 -0.04091 0.000001000.00000 70 D24 -0.17024 -0.22685 0.000001000.00000 71 D25 -0.16867 -0.22830 0.000001000.00000 72 D26 0.00223 -0.03945 0.000001000.00000 73 D27 -0.17024 -0.22685 0.000001000.00000 74 D28 0.00380 -0.04091 0.000001000.00000 75 D29 -0.16867 -0.22830 0.000001000.00000 76 D30 0.06199 0.05159 0.000001000.00000 77 D31 0.06042 0.05304 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01074 0.01855 0.000001000.00000 80 D34 -0.00084 0.02929 0.000001000.00000 81 D35 0.00084 -0.02929 0.000001000.00000 82 D36 -0.00990 -0.01074 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01074 -0.01855 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00990 0.01074 0.000001000.00000 87 D41 -0.06199 -0.05159 0.000001000.00000 88 D42 -0.06042 -0.05304 0.000001000.00000 RFO step: Lambda0=4.217597253D-02 Lambda=-3.01127594D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.04466734 RMS(Int)= 0.00103874 Iteration 2 RMS(Cart)= 0.00152397 RMS(Int)= 0.00024779 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00024779 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61102 -0.01226 0.00000 -0.00259 -0.00259 2.60843 R2 2.03374 -0.00283 0.00000 -0.00278 -0.00278 2.03096 R3 2.03608 -0.00254 0.00000 -0.00264 -0.00264 2.03344 R4 2.61102 -0.01226 0.00000 -0.00259 -0.00259 2.60843 R5 2.04018 -0.00608 0.00000 -0.00119 -0.00119 2.03898 R6 4.52809 0.00771 0.00000 -0.10634 -0.10635 4.42174 R7 2.03374 -0.00283 0.00000 -0.00278 -0.00278 2.03096 R8 2.03608 -0.00254 0.00000 -0.00264 -0.00264 2.03344 R9 2.61102 -0.01226 0.00000 -0.00259 -0.00259 2.60843 R10 2.03608 -0.00254 0.00000 -0.00264 -0.00264 2.03344 R11 2.03374 -0.00283 0.00000 -0.00278 -0.00278 2.03096 R12 2.61102 -0.01226 0.00000 -0.00259 -0.00259 2.60843 R13 2.04018 -0.00608 0.00000 -0.00119 -0.00119 2.03898 R14 2.03608 -0.00254 0.00000 -0.00264 -0.00264 2.03344 R15 2.03374 -0.00283 0.00000 -0.00278 -0.00278 2.03096 R16 4.52809 0.00771 0.00000 -0.10635 -0.10635 4.42174 A1 2.11606 -0.00116 0.00000 -0.00027 -0.00038 2.11569 A2 2.07977 -0.00033 0.00000 -0.00010 0.00047 2.08024 A3 2.01499 0.00194 0.00000 0.00449 0.00398 2.01897 A4 2.11681 0.00848 0.00000 -0.00533 -0.00559 2.11122 A5 2.06803 -0.00502 0.00000 -0.00222 -0.00250 2.06553 A6 2.06803 -0.00502 0.00000 -0.00222 -0.00250 2.06553 A7 1.59136 0.00937 0.00000 0.04252 0.04261 1.63397 A8 2.11606 -0.00116 0.00000 -0.00027 -0.00038 2.11569 A9 2.07977 -0.00033 0.00000 -0.00010 0.00047 2.08024 A10 1.72967 0.00160 0.00000 -0.00782 -0.00802 1.72165 A11 1.75120 -0.01264 0.00000 -0.04683 -0.04693 1.70427 A12 2.01499 0.00194 0.00000 0.00449 0.00398 2.01897 A13 1.59136 0.00937 0.00000 0.04252 0.04261 1.63397 A14 1.75120 -0.01264 0.00000 -0.04683 -0.04693 1.70427 A15 1.72967 0.00160 0.00000 -0.00782 -0.00802 1.72165 A16 2.07977 -0.00033 0.00000 -0.00010 0.00047 2.08024 A17 2.11606 -0.00116 0.00000 -0.00027 -0.00038 2.11569 A18 2.01499 0.00194 0.00000 0.00449 0.00398 2.01897 A19 2.11681 0.00848 0.00000 -0.00533 -0.00559 2.11122 A20 2.06803 -0.00502 0.00000 -0.00222 -0.00250 2.06553 A21 2.06803 -0.00502 0.00000 -0.00222 -0.00250 2.06553 A22 2.07977 -0.00033 0.00000 -0.00010 0.00047 2.08024 A23 2.11606 -0.00116 0.00000 -0.00027 -0.00038 2.11569 A24 2.01499 0.00194 0.00000 0.00449 0.00398 2.01897 A25 1.59136 0.00937 0.00000 0.04252 0.04261 1.63397 A26 1.72967 0.00160 0.00000 -0.00782 -0.00802 1.72165 A27 1.75120 -0.01264 0.00000 -0.04683 -0.04693 1.70427 A28 1.59136 0.00937 0.00000 0.04252 0.04261 1.63397 A29 1.75120 -0.01264 0.00000 -0.04683 -0.04693 1.70427 A30 1.72967 0.00160 0.00000 -0.00782 -0.00802 1.72165 D1 -2.97929 -0.00948 0.00000 -0.05821 -0.05816 -3.03745 D2 0.42834 -0.00193 0.00000 -0.01589 -0.01588 0.41246 D3 -0.25530 -0.00780 0.00000 -0.04586 -0.04587 -0.30117 D4 -3.13085 -0.00025 0.00000 -0.00355 -0.00359 -3.13444 D5 -1.53423 0.01704 0.00000 0.07544 0.07540 -1.45883 D6 2.97929 0.00948 0.00000 0.05821 0.05816 3.03745 D7 0.25530 0.00780 0.00000 0.04586 0.04587 0.30117 D8 1.34132 0.00949 0.00000 0.03312 0.03312 1.37444 D9 -0.42834 0.00193 0.00000 0.01589 0.01588 -0.41246 D10 3.13085 0.00025 0.00000 0.00355 0.00359 3.13444 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09344 0.00012 0.00000 0.00332 0.00274 2.09618 D13 -2.12783 -0.00090 0.00000 -0.00732 -0.00741 -2.13524 D14 2.12783 0.00090 0.00000 0.00732 0.00741 2.13524 D15 -2.06192 0.00102 0.00000 0.01064 0.01015 -2.05177 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09344 -0.00012 0.00000 -0.00332 -0.00274 -2.09618 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06192 -0.00102 0.00000 -0.01064 -0.01015 2.05177 D20 1.53423 -0.01704 0.00000 -0.07544 -0.07540 1.45883 D21 -1.34132 -0.00949 0.00000 -0.03312 -0.03312 -1.37444 D22 -0.25530 -0.00780 0.00000 -0.04586 -0.04587 -0.30117 D23 -3.13085 -0.00025 0.00000 -0.00355 -0.00359 -3.13444 D24 -2.97929 -0.00948 0.00000 -0.05821 -0.05816 -3.03745 D25 0.42834 -0.00193 0.00000 -0.01589 -0.01588 0.41246 D26 0.25530 0.00780 0.00000 0.04586 0.04587 0.30117 D27 2.97929 0.00948 0.00000 0.05821 0.05816 3.03745 D28 3.13085 0.00025 0.00000 0.00355 0.00359 3.13444 D29 -0.42834 0.00193 0.00000 0.01589 0.01588 -0.41246 D30 1.53423 -0.01704 0.00000 -0.07544 -0.07540 1.45883 D31 -1.34132 -0.00949 0.00000 -0.03312 -0.03312 -1.37444 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09344 -0.00012 0.00000 -0.00332 -0.00274 -2.09618 D34 2.12783 0.00090 0.00000 0.00732 0.00741 2.13524 D35 -2.12783 -0.00090 0.00000 -0.00732 -0.00741 -2.13524 D36 2.06192 -0.00102 0.00000 -0.01064 -0.01015 2.05177 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09344 0.00012 0.00000 0.00332 0.00274 2.09618 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06192 0.00102 0.00000 0.01064 0.01015 -2.05177 D41 -1.53423 0.01704 0.00000 0.07544 0.07540 -1.45883 D42 1.34132 0.00949 0.00000 0.03312 0.03312 1.37444 Item Value Threshold Converged? Maximum Force 0.017037 0.000450 NO RMS Force 0.006962 0.000300 NO Maximum Displacement 0.141530 0.001800 NO RMS Displacement 0.044674 0.001200 NO Predicted change in Energy=-1.137558D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054545 -0.498998 0.178186 2 6 0 0.027622 0.247465 1.336341 3 6 0 1.216939 0.355901 2.028474 4 6 0 0.905531 -1.660443 3.174091 5 6 0 -0.306982 -1.919071 2.567292 6 6 0 -0.365953 -2.515342 1.323803 7 1 0 -0.950714 -0.510162 -0.414961 8 1 0 -0.887729 0.502292 1.847614 9 1 0 -1.181728 -1.401328 2.929186 10 1 0 0.500802 -3.029599 0.946763 11 1 0 -1.305114 -2.804876 0.888816 12 1 0 0.850325 -0.766464 -0.339073 13 1 0 1.310667 1.010307 2.875843 14 1 0 2.137322 0.098866 1.533790 15 1 0 1.787799 -2.164270 2.819626 16 1 0 0.956267 -1.284407 4.179620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380319 0.000000 3 C 2.402309 1.380319 0.000000 4 C 3.353528 2.790728 2.339884 0.000000 5 C 2.790728 2.514175 2.790728 1.380319 0.000000 6 C 2.339884 2.790728 3.353528 2.402309 1.380319 7 H 1.074740 2.144341 3.379225 4.201200 3.360543 8 H 2.117491 1.078983 2.117491 3.106887 2.591949 9 H 3.106887 2.591949 3.106887 2.117491 1.078983 10 H 2.702418 3.333890 3.625544 2.645635 2.124124 11 H 2.717718 3.360543 4.201200 3.379225 2.144341 12 H 1.076050 2.124124 2.645635 3.625544 3.333890 13 H 3.379225 2.144341 1.074740 2.717718 3.360543 14 H 2.645635 2.124124 1.076050 2.702418 3.333890 15 H 3.625544 3.333890 2.702418 1.076050 2.124124 16 H 4.201200 3.360543 2.717718 1.074740 2.144341 6 7 8 9 10 6 C 0.000000 7 H 2.717718 0.000000 8 H 3.106887 2.479572 0.000000 9 H 2.117491 3.468554 2.209073 0.000000 10 H 1.076050 3.210725 3.900488 3.067927 0.000000 11 H 1.074740 2.662920 3.468554 2.479572 1.820766 12 H 2.702418 1.820766 3.067927 3.900488 2.626276 13 H 4.201200 4.272594 2.479572 3.468554 4.549514 14 H 3.625544 3.701961 3.067927 3.900488 3.579119 15 H 2.645635 4.549514 3.900488 3.067927 2.431619 16 H 3.379225 5.034502 3.468554 2.479572 3.701961 11 12 13 14 15 11 H 0.000000 12 H 3.210725 0.000000 13 H 5.034502 3.701961 0.000000 14 H 4.549514 2.431619 1.820766 0.000000 15 H 3.701961 3.579119 3.210725 2.626276 0.000000 16 H 4.272594 4.549514 2.662920 3.210725 1.820766 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 -1.201155 1.169942 -0.202854 2 6 0 0.000000 1.257088 0.471620 3 6 0 1.201155 1.169942 -0.202854 4 6 0 1.201155 -1.169942 -0.202854 5 6 0 0.000000 -1.257088 0.471620 6 6 0 -1.201155 -1.169942 -0.202854 7 1 0 -2.136297 1.331460 0.301613 8 1 0 0.000000 1.104537 1.539765 9 1 0 0.000000 -1.104537 1.539765 10 1 0 -1.215810 -1.313138 -1.269233 11 1 0 -2.136297 -1.331460 0.301613 12 1 0 -1.215810 1.313138 -1.269233 13 1 0 2.136297 1.331460 0.301613 14 1 0 1.215810 1.313138 -1.269233 15 1 0 1.215810 -1.313138 -1.269233 16 1 0 2.136297 -1.331460 0.301613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4900330 3.6324257 2.3638571 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 227.3654162215 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) (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) = -231.579844549 A.U. after 10 cycles Convg = 0.6665D-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 -0.005769522 -0.002919748 0.010747527 2 6 0.017774782 0.015494211 -0.019373385 3 6 -0.010199741 -0.005898463 0.004300588 4 6 -0.007925040 0.008830044 -0.004067642 5 6 0.011066479 -0.027941517 0.005305296 6 6 -0.003494821 0.011808760 0.002379297 7 1 -0.000116028 -0.002808944 0.003367898 8 1 0.003846397 0.008258539 -0.006458914 9 1 0.000974156 -0.010338993 0.004107562 10 1 -0.001230873 0.001159992 -0.000091552 11 1 0.000971274 0.004231247 -0.000632095 12 1 -0.001465268 -0.000357699 0.000770748 13 1 -0.001738765 -0.003900013 0.001006459 14 1 -0.001137981 -0.000137643 0.001247023 15 1 -0.000903585 0.001380049 0.000384723 16 1 -0.000651464 0.003140178 -0.002993534 ------------------------------------------------------------------- Cartesian Forces: Max 0.027941517 RMS 0.007678247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013390990 RMS 0.005268702 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 --- 0.04182 0.01582 0.01677 0.01943 0.02587 Eigenvalues --- 0.03689 0.00603 0.04694 0.05642 0.05746 Eigenvalues --- 0.06024 0.06106 0.06721 0.07358 0.07446 Eigenvalues --- 0.07745 0.07760 0.07861 0.07862 0.08591 Eigenvalues --- 0.09005 0.09278 0.13601 0.15195 0.15226 Eigenvalues --- 0.15505 0.17901 0.32660 0.34444 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34504 0.34618 0.38050 0.39858 0.40306 Eigenvalues --- 0.42033 0.585021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00033 0.00000 0.00000 -0.00033 0.00000 R6 R7 R8 R9 R10 1 0.46671 0.00000 0.00000 -0.00033 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00033 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.46671 0.00813 -0.03808 -0.03271 0.00000 A5 A6 A7 A8 A9 1 0.01149 -0.01149 -0.08963 -0.00813 0.03808 A10 A11 A12 A13 A14 1 -0.10173 0.03403 0.03271 -0.08963 0.03403 A15 A16 A17 A18 A19 1 -0.10173 0.03808 -0.00813 0.03271 0.00000 A20 A21 A22 A23 A24 1 -0.01149 0.01149 -0.03808 0.00813 -0.03271 A25 A26 A27 A28 A29 1 0.08963 0.10173 -0.03403 0.08963 -0.03403 A30 D1 D2 D3 D4 1 0.10173 0.22956 0.23153 0.04431 0.04628 D5 D6 D7 D8 D9 1 0.05043 0.22956 0.04431 0.05241 0.23153 D10 D11 D12 D13 D14 1 0.04628 0.00000 0.02679 0.04547 -0.04547 D15 D16 D17 D18 D19 1 -0.01868 0.00000 -0.02679 0.00000 0.01868 D20 D21 D22 D23 D24 1 -0.05043 -0.05241 -0.04431 -0.04628 -0.22956 D25 D26 D27 D28 D29 1 -0.23153 -0.04431 -0.22956 -0.04628 -0.23153 D30 D31 D32 D33 D34 1 0.05043 0.05241 0.00000 0.02679 0.04547 D35 D36 D37 D38 D39 1 -0.04547 -0.01868 0.00000 -0.02679 0.00000 D40 D41 D42 1 0.01868 -0.05043 -0.05241 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9331 Tangent TS vect // Eig F Eigenval 1 R1 0.05317 0.00033 0.00000 0.04182 2 R2 0.00454 0.00000 -0.02232 0.01582 3 R3 0.00340 0.00000 0.00000 0.01677 4 R4 -0.05317 -0.00033 0.00000 0.01943 5 R5 0.00000 0.00000 0.01449 0.02587 6 R6 0.57860 0.46671 0.00000 0.03689 7 R7 -0.00454 0.00000 0.00000 0.00603 8 R8 -0.00340 0.00000 0.00000 0.04694 9 R9 -0.05317 -0.00033 0.00000 0.05642 10 R10 -0.00340 0.00000 0.00000 0.05746 11 R11 -0.00454 0.00000 -0.01183 0.06024 12 R12 0.05317 0.00033 0.00000 0.06106 13 R13 0.00000 0.00000 0.00000 0.06721 14 R14 0.00340 0.00000 -0.00745 0.07358 15 R15 0.00454 0.00000 0.00000 0.07446 16 R16 -0.57860 -0.46671 0.00000 0.07745 17 A1 -0.02856 0.00813 0.00000 0.07760 18 A2 -0.01184 -0.03808 -0.00051 0.07861 19 A3 -0.01897 -0.03271 0.00000 0.07862 20 A4 0.00000 0.00000 0.00000 0.08591 21 A5 -0.01042 0.01149 0.00533 0.09005 22 A6 0.01042 -0.01149 0.00000 0.09278 23 A7 -0.10984 -0.08963 0.00000 0.13601 24 A8 0.02856 -0.00813 0.00000 0.15195 25 A9 0.01184 0.03808 0.00000 0.15226 26 A10 -0.03727 -0.10173 -0.01141 0.15505 27 A11 -0.00214 0.03403 0.00000 0.17901 28 A12 0.01897 0.03271 0.00469 0.32660 29 A13 -0.10984 -0.08963 -0.00089 0.34444 30 A14 -0.00214 0.03403 0.00000 0.34444 31 A15 -0.03727 -0.10173 0.00000 0.34444 32 A16 0.01184 0.03808 0.00000 0.34444 33 A17 0.02856 -0.00813 0.00000 0.34451 34 A18 0.01897 0.03271 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.01042 -0.01149 -0.00445 0.34504 37 A21 -0.01042 0.01149 0.00000 0.34618 38 A22 -0.01184 -0.03808 0.00000 0.38050 39 A23 -0.02856 0.00813 0.00000 0.39858 40 A24 -0.01897 -0.03271 -0.00149 0.40306 41 A25 0.10984 0.08963 0.00000 0.42033 42 A26 0.03727 0.10173 0.03654 0.58502 43 A27 0.00214 -0.03403 0.000001000.00000 44 A28 0.10984 0.08963 0.000001000.00000 45 A29 0.00214 -0.03403 0.000001000.00000 46 A30 0.03727 0.10173 0.000001000.00000 47 D1 0.17004 0.22956 0.000001000.00000 48 D2 0.16825 0.23153 0.000001000.00000 49 D3 -0.00246 0.04431 0.000001000.00000 50 D4 -0.00425 0.04628 0.000001000.00000 51 D5 0.06180 0.05043 0.000001000.00000 52 D6 0.17004 0.22956 0.000001000.00000 53 D7 -0.00246 0.04431 0.000001000.00000 54 D8 0.06001 0.05241 0.000001000.00000 55 D9 0.16825 0.23153 0.000001000.00000 56 D10 -0.00425 0.04628 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00932 0.02679 0.000001000.00000 59 D13 0.00124 0.04547 0.000001000.00000 60 D14 -0.00124 -0.04547 0.000001000.00000 61 D15 -0.01056 -0.01868 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00932 -0.02679 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01056 0.01868 0.000001000.00000 66 D20 -0.06180 -0.05043 0.000001000.00000 67 D21 -0.06001 -0.05241 0.000001000.00000 68 D22 0.00246 -0.04431 0.000001000.00000 69 D23 0.00425 -0.04628 0.000001000.00000 70 D24 -0.17004 -0.22956 0.000001000.00000 71 D25 -0.16825 -0.23153 0.000001000.00000 72 D26 0.00246 -0.04431 0.000001000.00000 73 D27 -0.17004 -0.22956 0.000001000.00000 74 D28 0.00425 -0.04628 0.000001000.00000 75 D29 -0.16825 -0.23153 0.000001000.00000 76 D30 0.06180 0.05043 0.000001000.00000 77 D31 0.06001 0.05241 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00932 0.02679 0.000001000.00000 80 D34 0.00124 0.04547 0.000001000.00000 81 D35 -0.00124 -0.04547 0.000001000.00000 82 D36 -0.01056 -0.01868 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00932 -0.02679 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01056 0.01868 0.000001000.00000 87 D41 -0.06180 -0.05043 0.000001000.00000 88 D42 -0.06001 -0.05241 0.000001000.00000 RFO step: Lambda0=4.182462248D-02 Lambda=-2.27909815D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.04346945 RMS(Int)= 0.00102087 Iteration 2 RMS(Cart)= 0.00155017 RMS(Int)= 0.00020343 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00020343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60843 -0.00848 0.00000 -0.00205 -0.00205 2.60637 R2 2.03096 -0.00173 0.00000 -0.00183 -0.00183 2.02913 R3 2.03344 -0.00151 0.00000 -0.00156 -0.00156 2.03188 R4 2.60843 -0.00848 0.00000 -0.00205 -0.00205 2.60637 R5 2.03898 -0.00437 0.00000 -0.00052 -0.00052 2.03847 R6 4.42174 0.00449 0.00000 -0.10858 -0.10858 4.31316 R7 2.03096 -0.00173 0.00000 -0.00183 -0.00183 2.02913 R8 2.03344 -0.00151 0.00000 -0.00156 -0.00156 2.03188 R9 2.60843 -0.00848 0.00000 -0.00205 -0.00205 2.60637 R10 2.03344 -0.00151 0.00000 -0.00156 -0.00156 2.03188 R11 2.03096 -0.00173 0.00000 -0.00183 -0.00183 2.02913 R12 2.60843 -0.00848 0.00000 -0.00205 -0.00205 2.60637 R13 2.03898 -0.00437 0.00000 -0.00052 -0.00052 2.03847 R14 2.03344 -0.00151 0.00000 -0.00156 -0.00156 2.03188 R15 2.03096 -0.00173 0.00000 -0.00183 -0.00183 2.02913 R16 4.42174 0.00449 0.00000 -0.10858 -0.10858 4.31316 A1 2.11569 -0.00104 0.00000 -0.00226 -0.00252 2.11317 A2 2.08024 -0.00003 0.00000 -0.00014 0.00040 2.08064 A3 2.01897 0.00115 0.00000 0.00173 0.00147 2.02044 A4 2.11122 0.00643 0.00000 -0.00477 -0.00498 2.10623 A5 2.06553 -0.00389 0.00000 -0.00244 -0.00264 2.06290 A6 2.06553 -0.00389 0.00000 -0.00244 -0.00264 2.06290 A7 1.63397 0.00703 0.00000 0.04270 0.04260 1.67657 A8 2.11569 -0.00104 0.00000 -0.00226 -0.00252 2.11317 A9 2.08024 -0.00003 0.00000 -0.00014 0.00040 2.08064 A10 1.72165 0.00180 0.00000 -0.00071 -0.00078 1.72088 A11 1.70427 -0.00946 0.00000 -0.04240 -0.04241 1.66186 A12 2.01897 0.00115 0.00000 0.00173 0.00147 2.02044 A13 1.63397 0.00703 0.00000 0.04270 0.04260 1.67657 A14 1.70427 -0.00946 0.00000 -0.04240 -0.04241 1.66186 A15 1.72165 0.00180 0.00000 -0.00071 -0.00078 1.72088 A16 2.08024 -0.00003 0.00000 -0.00014 0.00040 2.08064 A17 2.11569 -0.00104 0.00000 -0.00226 -0.00252 2.11317 A18 2.01897 0.00115 0.00000 0.00173 0.00147 2.02044 A19 2.11122 0.00643 0.00000 -0.00477 -0.00498 2.10623 A20 2.06553 -0.00389 0.00000 -0.00244 -0.00264 2.06290 A21 2.06553 -0.00389 0.00000 -0.00244 -0.00264 2.06290 A22 2.08024 -0.00003 0.00000 -0.00014 0.00040 2.08064 A23 2.11569 -0.00104 0.00000 -0.00226 -0.00252 2.11317 A24 2.01897 0.00115 0.00000 0.00173 0.00147 2.02044 A25 1.63397 0.00703 0.00000 0.04270 0.04260 1.67657 A26 1.72165 0.00180 0.00000 -0.00071 -0.00078 1.72088 A27 1.70427 -0.00946 0.00000 -0.04240 -0.04241 1.66186 A28 1.63397 0.00703 0.00000 0.04270 0.04260 1.67657 A29 1.70427 -0.00946 0.00000 -0.04240 -0.04241 1.66186 A30 1.72165 0.00180 0.00000 -0.00071 -0.00078 1.72088 D1 -3.03745 -0.00700 0.00000 -0.04977 -0.04979 -3.08724 D2 0.41246 -0.00131 0.00000 -0.01394 -0.01396 0.39850 D3 -0.30117 -0.00652 0.00000 -0.05123 -0.05125 -0.35242 D4 -3.13444 -0.00083 0.00000 -0.01541 -0.01542 3.13332 D5 -1.45883 0.01339 0.00000 0.07557 0.07557 -1.38326 D6 3.03745 0.00700 0.00000 0.04977 0.04979 3.08724 D7 0.30117 0.00652 0.00000 0.05123 0.05125 0.35242 D8 1.37444 0.00770 0.00000 0.03974 0.03974 1.41418 D9 -0.41246 0.00131 0.00000 0.01394 0.01396 -0.39850 D10 3.13444 0.00083 0.00000 0.01541 0.01542 -3.13332 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09618 -0.00011 0.00000 0.00165 0.00113 2.09731 D13 -2.13524 -0.00078 0.00000 -0.00695 -0.00722 -2.14245 D14 2.13524 0.00078 0.00000 0.00695 0.00722 2.14245 D15 -2.05177 0.00067 0.00000 0.00861 0.00835 -2.04342 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09618 0.00011 0.00000 -0.00165 -0.00113 -2.09731 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05177 -0.00067 0.00000 -0.00861 -0.00835 2.04342 D20 1.45883 -0.01339 0.00000 -0.07557 -0.07557 1.38326 D21 -1.37444 -0.00770 0.00000 -0.03974 -0.03974 -1.41418 D22 -0.30117 -0.00652 0.00000 -0.05123 -0.05125 -0.35242 D23 -3.13444 -0.00083 0.00000 -0.01541 -0.01542 3.13332 D24 -3.03745 -0.00700 0.00000 -0.04977 -0.04979 -3.08724 D25 0.41246 -0.00131 0.00000 -0.01394 -0.01396 0.39850 D26 0.30117 0.00652 0.00000 0.05123 0.05125 0.35242 D27 3.03745 0.00700 0.00000 0.04977 0.04979 3.08724 D28 3.13444 0.00083 0.00000 0.01541 0.01542 -3.13332 D29 -0.41246 0.00131 0.00000 0.01394 0.01396 -0.39850 D30 1.45883 -0.01339 0.00000 -0.07557 -0.07557 1.38326 D31 -1.37444 -0.00770 0.00000 -0.03974 -0.03974 -1.41418 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09618 0.00011 0.00000 -0.00165 -0.00113 -2.09731 D34 2.13524 0.00078 0.00000 0.00695 0.00722 2.14245 D35 -2.13524 -0.00078 0.00000 -0.00695 -0.00722 -2.14245 D36 2.05177 -0.00067 0.00000 -0.00861 -0.00835 2.04342 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09618 -0.00011 0.00000 0.00165 0.00113 2.09731 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05177 0.00067 0.00000 0.00861 0.00835 -2.04342 D41 -1.45883 0.01339 0.00000 0.07557 0.07557 -1.38326 D42 1.37444 0.00770 0.00000 0.03974 0.03974 1.41418 Item Value Threshold Converged? Maximum Force 0.013391 0.000450 NO RMS Force 0.005269 0.000300 NO Maximum Displacement 0.145621 0.001800 NO RMS Displacement 0.043425 0.001200 NO Predicted change in Energy=-8.881071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059502 -0.521721 0.195521 2 6 0 0.035462 0.271419 1.319886 3 6 0 1.209186 0.331298 2.041740 4 6 0 0.905424 -1.635534 3.159226 5 6 0 -0.307059 -1.946376 2.579961 6 6 0 -0.363264 -2.488553 1.313007 7 1 0 -0.953374 -0.535308 -0.399282 8 1 0 -0.877491 0.579351 1.804975 9 1 0 -1.195084 -1.477042 2.973346 10 1 0 0.510164 -2.967139 0.907804 11 1 0 -1.299869 -2.778835 0.875413 12 1 0 0.839952 -0.831788 -0.305429 13 1 0 1.306186 0.983937 2.888874 14 1 0 2.129939 0.035552 1.571785 15 1 0 1.800151 -2.099799 2.785017 16 1 0 0.959691 -1.259590 4.163568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379234 0.000000 3 C 2.397026 1.379234 0.000000 4 C 3.309865 2.788633 2.282427 0.000000 5 C 2.788633 2.573660 2.788633 1.379234 0.000000 6 C 2.282427 2.788633 3.309865 2.397026 1.379234 7 H 1.073770 2.141061 3.374353 4.162764 3.359274 8 H 2.114664 1.078710 2.114664 3.149364 2.702831 9 H 3.149364 2.702831 3.149364 2.114664 1.078710 10 H 2.609968 3.299002 3.557264 2.645431 2.122715 11 H 2.663706 3.359274 4.162764 3.374353 2.141061 12 H 1.075226 2.122715 2.645431 3.557264 3.299002 13 H 3.374353 2.141061 1.073770 2.663706 3.359274 14 H 2.645431 2.122715 1.075226 2.609968 3.299002 15 H 3.557264 3.299002 2.609968 1.075226 2.122715 16 H 4.162764 3.359274 2.663706 1.073770 2.141061 6 7 8 9 10 6 C 0.000000 7 H 2.663706 0.000000 8 H 3.149364 2.471229 0.000000 9 H 2.114664 3.509972 2.386359 0.000000 10 H 1.075226 3.124774 3.912556 3.065082 0.000000 11 H 1.073770 2.603520 3.509972 2.471229 1.820090 12 H 2.609968 1.820090 3.065082 3.912556 2.477987 13 H 4.162764 4.269155 2.471229 3.509972 4.491023 14 H 3.557264 3.703755 3.065082 3.912556 3.475729 15 H 2.645431 4.491023 3.912556 3.065082 2.437268 16 H 3.374353 5.000400 3.509972 2.471229 3.703755 11 12 13 14 15 11 H 0.000000 12 H 3.124774 0.000000 13 H 5.000400 3.703755 0.000000 14 H 4.491023 2.437268 1.820090 0.000000 15 H 3.703755 3.475729 3.124774 2.477987 0.000000 16 H 4.269155 4.491023 2.603520 3.124774 1.820090 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 -1.198513 1.141213 -0.200139 2 6 0 0.000000 1.286830 0.466681 3 6 0 1.198513 1.141213 -0.200139 4 6 0 1.198513 -1.141213 -0.200139 5 6 0 0.000000 -1.286830 0.466681 6 6 0 -1.198513 -1.141213 -0.200139 7 1 0 -2.134578 1.301760 0.300851 8 1 0 0.000000 1.193180 1.541318 9 1 0 0.000000 -1.193180 1.541318 10 1 0 -1.218634 -1.238993 -1.270720 11 1 0 -2.134578 -1.301760 0.300851 12 1 0 -1.218634 1.238993 -1.270720 13 1 0 2.134578 1.301760 0.300851 14 1 0 1.218634 1.238993 -1.270720 15 1 0 1.218634 -1.238993 -1.270720 16 1 0 2.134578 -1.301760 0.300851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5079362 3.6902352 2.3900713 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 228.1833201323 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) = -231.588722526 A.U. after 10 cycles Convg = 0.6284D-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 -0.005906936 -0.003905451 0.008743228 2 6 0.014406742 0.009793883 -0.014425174 3 6 -0.008254726 -0.005484019 0.005326678 4 6 -0.006010267 0.009048675 -0.002930297 5 6 0.009770083 -0.020228113 0.002632287 6 6 -0.003662476 0.010627243 0.000486252 7 1 -0.000199941 -0.001529421 0.001967170 8 1 0.003368049 0.006762265 -0.005438870 9 1 0.000988885 -0.008642630 0.003313660 10 1 -0.001137117 -0.000226565 0.000275622 11 1 0.000414307 0.002447781 -0.000292539 12 1 -0.001008949 0.000603311 -0.000195885 13 1 -0.001115637 -0.002145101 0.000634631 14 1 -0.000511231 0.000937959 0.000528403 15 1 -0.000639399 0.000108082 0.000999911 16 1 -0.000501390 0.001832101 -0.001625077 ------------------------------------------------------------------- Cartesian Forces: Max 0.020228113 RMS 0.006009467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010112097 RMS 0.003859845 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 --- 0.04141 0.01616 0.01619 0.01955 0.02653 Eigenvalues --- 0.03802 0.00596 0.04900 0.05565 0.05771 Eigenvalues --- 0.06193 0.06287 0.06757 0.07176 0.07190 Eigenvalues --- 0.07813 0.07881 0.07890 0.07931 0.08823 Eigenvalues --- 0.08975 0.09193 0.14147 0.15031 0.15048 Eigenvalues --- 0.15473 0.18176 0.32586 0.34443 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34505 0.34618 0.38033 0.39847 0.40305 Eigenvalues --- 0.41973 0.581421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.44834 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 -0.44834 0.01837 -0.04338 -0.03623 0.00000 A5 A6 A7 A8 A9 1 0.01296 -0.01296 -0.08647 -0.01837 0.04338 A10 A11 A12 A13 A14 1 -0.10341 0.03881 0.03623 -0.08647 0.03881 A15 A16 A17 A18 A19 1 -0.10341 0.04338 -0.01837 0.03623 0.00000 A20 A21 A22 A23 A24 1 -0.01296 0.01296 -0.04338 0.01837 -0.03623 A25 A26 A27 A28 A29 1 0.08647 0.10341 -0.03881 0.08647 -0.03881 A30 D1 D2 D3 D4 1 0.10341 0.23271 0.23520 0.05169 0.05418 D5 D6 D7 D8 D9 1 0.04838 0.23271 0.05169 0.05087 0.23520 D10 D11 D12 D13 D14 1 0.05418 0.00000 0.03658 0.06359 -0.06359 D15 D16 D17 D18 D19 1 -0.02702 0.00000 -0.03658 0.00000 0.02702 D20 D21 D22 D23 D24 1 -0.04838 -0.05087 -0.05169 -0.05418 -0.23271 D25 D26 D27 D28 D29 1 -0.23520 -0.05169 -0.23271 -0.05418 -0.23520 D30 D31 D32 D33 D34 1 0.04838 0.05087 0.00000 0.03658 0.06359 D35 D36 D37 D38 D39 1 -0.06359 -0.02702 0.00000 -0.03658 0.00000 D40 D41 D42 1 0.02702 -0.04838 -0.05087 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9134 Tangent TS vect // Eig F Eigenval 1 R1 0.05309 0.00048 0.00000 0.04141 2 R2 0.00454 0.00000 0.00000 0.01616 3 R3 0.00340 0.00000 -0.01766 0.01619 4 R4 -0.05309 -0.00048 0.00000 0.01955 5 R5 0.00000 0.00000 0.01160 0.02653 6 R6 0.57940 0.44834 0.00000 0.03802 7 R7 -0.00454 0.00000 0.00000 0.00596 8 R8 -0.00340 0.00000 0.00000 0.04900 9 R9 -0.05309 -0.00048 0.00000 0.05565 10 R10 -0.00340 0.00000 0.00000 0.05771 11 R11 -0.00454 0.00000 0.00000 0.06193 12 R12 0.05309 0.00048 -0.00819 0.06287 13 R13 0.00000 0.00000 0.00000 0.06757 14 R14 0.00340 0.00000 -0.00670 0.07176 15 R15 0.00454 0.00000 0.00000 0.07190 16 R16 -0.57940 -0.44834 0.00000 0.07813 17 A1 -0.03092 0.01837 0.00000 0.07881 18 A2 -0.01062 -0.04338 0.00000 0.07890 19 A3 -0.01818 -0.03623 0.00106 0.07931 20 A4 0.00000 0.00000 0.00000 0.08823 21 A5 -0.01006 0.01296 0.00000 0.08975 22 A6 0.01006 -0.01296 0.00359 0.09193 23 A7 -0.10961 -0.08647 0.00000 0.14147 24 A8 0.03092 -0.01837 0.00000 0.15031 25 A9 0.01062 0.04338 0.00000 0.15048 26 A10 -0.03785 -0.10341 -0.00752 0.15473 27 A11 -0.00184 0.03881 0.00000 0.18176 28 A12 0.01818 0.03623 0.00394 0.32586 29 A13 -0.10961 -0.08647 -0.00069 0.34443 30 A14 -0.00184 0.03881 0.00000 0.34444 31 A15 -0.03785 -0.10341 0.00000 0.34444 32 A16 0.01062 0.04338 0.00000 0.34444 33 A17 0.03092 -0.01837 0.00000 0.34451 34 A18 0.01818 0.03623 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.01006 -0.01296 -0.00256 0.34505 37 A21 -0.01006 0.01296 0.00000 0.34618 38 A22 -0.01062 -0.04338 0.00000 0.38033 39 A23 -0.03092 0.01837 0.00000 0.39847 40 A24 -0.01818 -0.03623 0.00114 0.40305 41 A25 0.10961 0.08647 0.00000 0.41973 42 A26 0.03785 0.10341 0.02566 0.58142 43 A27 0.00184 -0.03881 0.000001000.00000 44 A28 0.10961 0.08647 0.000001000.00000 45 A29 0.00184 -0.03881 0.000001000.00000 46 A30 0.03785 0.10341 0.000001000.00000 47 D1 0.16952 0.23271 0.000001000.00000 48 D2 0.16759 0.23520 0.000001000.00000 49 D3 -0.00275 0.05169 0.000001000.00000 50 D4 -0.00468 0.05418 0.000001000.00000 51 D5 0.06133 0.04838 0.000001000.00000 52 D6 0.16952 0.23271 0.000001000.00000 53 D7 -0.00275 0.05169 0.000001000.00000 54 D8 0.05939 0.05087 0.000001000.00000 55 D9 0.16759 0.23520 0.000001000.00000 56 D10 -0.00468 0.05418 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00784 0.03658 0.000001000.00000 59 D13 0.00363 0.06359 0.000001000.00000 60 D14 -0.00363 -0.06359 0.000001000.00000 61 D15 -0.01147 -0.02702 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00784 -0.03658 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01147 0.02702 0.000001000.00000 66 D20 -0.06133 -0.04838 0.000001000.00000 67 D21 -0.05939 -0.05087 0.000001000.00000 68 D22 0.00275 -0.05169 0.000001000.00000 69 D23 0.00468 -0.05418 0.000001000.00000 70 D24 -0.16952 -0.23271 0.000001000.00000 71 D25 -0.16759 -0.23520 0.000001000.00000 72 D26 0.00275 -0.05169 0.000001000.00000 73 D27 -0.16952 -0.23271 0.000001000.00000 74 D28 0.00468 -0.05418 0.000001000.00000 75 D29 -0.16759 -0.23520 0.000001000.00000 76 D30 0.06133 0.04838 0.000001000.00000 77 D31 0.05939 0.05087 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00784 0.03658 0.000001000.00000 80 D34 0.00363 0.06359 0.000001000.00000 81 D35 -0.00363 -0.06359 0.000001000.00000 82 D36 -0.01147 -0.02702 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00784 -0.03658 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01147 0.02702 0.000001000.00000 87 D41 -0.06133 -0.04838 0.000001000.00000 88 D42 -0.05939 -0.05087 0.000001000.00000 RFO step: Lambda0=4.141074195D-02 Lambda=-1.58905849D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.04041841 RMS(Int)= 0.00096155 Iteration 2 RMS(Cart)= 0.00147684 RMS(Int)= 0.00019030 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00019030 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60637 -0.00499 0.00000 0.00085 0.00085 2.60722 R2 2.02913 -0.00090 0.00000 -0.00077 -0.00077 2.02836 R3 2.03188 -0.00093 0.00000 -0.00113 -0.00113 2.03076 R4 2.60637 -0.00499 0.00000 0.00085 0.00085 2.60722 R5 2.03847 -0.00337 0.00000 -0.00071 -0.00071 2.03776 R6 4.31316 0.00292 0.00000 -0.10713 -0.10713 4.20603 R7 2.02913 -0.00090 0.00000 -0.00077 -0.00077 2.02836 R8 2.03188 -0.00093 0.00000 -0.00113 -0.00113 2.03076 R9 2.60637 -0.00499 0.00000 0.00085 0.00085 2.60722 R10 2.03188 -0.00093 0.00000 -0.00113 -0.00113 2.03076 R11 2.02913 -0.00090 0.00000 -0.00077 -0.00077 2.02836 R12 2.60637 -0.00499 0.00000 0.00085 0.00085 2.60722 R13 2.03847 -0.00337 0.00000 -0.00071 -0.00071 2.03776 R14 2.03188 -0.00093 0.00000 -0.00113 -0.00113 2.03076 R15 2.02913 -0.00090 0.00000 -0.00077 -0.00077 2.02836 R16 4.31316 0.00292 0.00000 -0.10713 -0.10713 4.20603 A1 2.11317 -0.00086 0.00000 -0.00296 -0.00336 2.10981 A2 2.08064 0.00002 0.00000 -0.00150 -0.00112 2.07952 A3 2.02044 0.00058 0.00000 -0.00161 -0.00170 2.01874 A4 2.10623 0.00521 0.00000 -0.00258 -0.00279 2.10344 A5 2.06290 -0.00312 0.00000 -0.00294 -0.00303 2.05987 A6 2.06290 -0.00312 0.00000 -0.00294 -0.00303 2.05987 A7 1.67657 0.00496 0.00000 0.04107 0.04075 1.71732 A8 2.11317 -0.00086 0.00000 -0.00296 -0.00336 2.10981 A9 2.08064 0.00002 0.00000 -0.00150 -0.00112 2.07952 A10 1.72088 0.00191 0.00000 0.00549 0.00553 1.72641 A11 1.66186 -0.00650 0.00000 -0.03319 -0.03309 1.62877 A12 2.02044 0.00058 0.00000 -0.00161 -0.00170 2.01874 A13 1.67657 0.00496 0.00000 0.04107 0.04075 1.71732 A14 1.66186 -0.00650 0.00000 -0.03319 -0.03309 1.62877 A15 1.72088 0.00191 0.00000 0.00549 0.00553 1.72641 A16 2.08064 0.00002 0.00000 -0.00150 -0.00112 2.07952 A17 2.11317 -0.00086 0.00000 -0.00296 -0.00336 2.10981 A18 2.02044 0.00058 0.00000 -0.00161 -0.00170 2.01874 A19 2.10623 0.00521 0.00000 -0.00258 -0.00279 2.10344 A20 2.06290 -0.00312 0.00000 -0.00294 -0.00303 2.05987 A21 2.06290 -0.00312 0.00000 -0.00294 -0.00303 2.05987 A22 2.08064 0.00002 0.00000 -0.00150 -0.00112 2.07952 A23 2.11317 -0.00086 0.00000 -0.00296 -0.00336 2.10981 A24 2.02044 0.00058 0.00000 -0.00161 -0.00170 2.01874 A25 1.67657 0.00496 0.00000 0.04107 0.04075 1.71732 A26 1.72088 0.00191 0.00000 0.00549 0.00553 1.72641 A27 1.66186 -0.00650 0.00000 -0.03319 -0.03309 1.62877 A28 1.67657 0.00496 0.00000 0.04107 0.04075 1.71732 A29 1.66186 -0.00650 0.00000 -0.03319 -0.03309 1.62877 A30 1.72088 0.00191 0.00000 0.00549 0.00553 1.72641 D1 -3.08724 -0.00484 0.00000 -0.04129 -0.04139 -3.12863 D2 0.39850 -0.00083 0.00000 -0.01323 -0.01327 0.38524 D3 -0.35242 -0.00545 0.00000 -0.05877 -0.05878 -0.41120 D4 3.13332 -0.00144 0.00000 -0.03071 -0.03066 3.10266 D5 -1.38326 0.01011 0.00000 0.07367 0.07374 -1.30952 D6 3.08724 0.00484 0.00000 0.04129 0.04139 3.12863 D7 0.35242 0.00545 0.00000 0.05877 0.05878 0.41120 D8 1.41418 0.00610 0.00000 0.04560 0.04562 1.45980 D9 -0.39850 0.00083 0.00000 0.01323 0.01327 -0.38524 D10 -3.13332 0.00144 0.00000 0.03071 0.03066 -3.10266 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09731 -0.00030 0.00000 -0.00050 -0.00091 2.09640 D13 -2.14245 -0.00077 0.00000 -0.00835 -0.00873 -2.15118 D14 2.14245 0.00077 0.00000 0.00835 0.00873 2.15118 D15 -2.04342 0.00047 0.00000 0.00785 0.00782 -2.03560 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09731 0.00030 0.00000 0.00050 0.00091 -2.09640 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04342 -0.00047 0.00000 -0.00785 -0.00782 2.03560 D20 1.38326 -0.01011 0.00000 -0.07367 -0.07374 1.30952 D21 -1.41418 -0.00610 0.00000 -0.04560 -0.04562 -1.45980 D22 -0.35242 -0.00545 0.00000 -0.05877 -0.05878 -0.41120 D23 3.13332 -0.00144 0.00000 -0.03071 -0.03066 3.10266 D24 -3.08724 -0.00484 0.00000 -0.04129 -0.04139 -3.12863 D25 0.39850 -0.00083 0.00000 -0.01323 -0.01327 0.38524 D26 0.35242 0.00545 0.00000 0.05877 0.05878 0.41120 D27 3.08724 0.00484 0.00000 0.04129 0.04139 3.12863 D28 -3.13332 0.00144 0.00000 0.03071 0.03066 -3.10266 D29 -0.39850 0.00083 0.00000 0.01323 0.01327 -0.38524 D30 1.38326 -0.01011 0.00000 -0.07367 -0.07374 1.30952 D31 -1.41418 -0.00610 0.00000 -0.04560 -0.04562 -1.45980 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09731 0.00030 0.00000 0.00050 0.00091 -2.09640 D34 2.14245 0.00077 0.00000 0.00835 0.00873 2.15118 D35 -2.14245 -0.00077 0.00000 -0.00835 -0.00873 -2.15118 D36 2.04342 -0.00047 0.00000 -0.00785 -0.00782 2.03560 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09731 -0.00030 0.00000 -0.00050 -0.00091 2.09640 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04342 0.00047 0.00000 0.00785 0.00782 -2.03560 D41 -1.38326 0.01011 0.00000 0.07367 0.07374 -1.30952 D42 1.41418 0.00610 0.00000 0.04560 0.04562 1.45980 Item Value Threshold Converged? Maximum Force 0.010112 0.000450 NO RMS Force 0.003860 0.000300 NO Maximum Displacement 0.151818 0.001800 NO RMS Displacement 0.040323 0.001200 NO Predicted change in Energy=-6.467881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065975 -0.544653 0.211297 2 6 0 0.046764 0.291792 1.302706 3 6 0 1.202116 0.307964 2.056647 4 6 0 0.905899 -1.610013 3.146376 5 6 0 -0.303069 -1.973348 2.589681 6 6 0 -0.362191 -2.462631 1.301026 7 1 0 -0.957533 -0.553456 -0.386323 8 1 0 -0.860504 0.655455 1.758139 9 1 0 -1.202258 -1.557381 3.015396 10 1 0 0.513536 -2.913991 0.871835 11 1 0 -1.298029 -2.758142 0.866303 12 1 0 0.826327 -0.888697 -0.278867 13 1 0 1.300628 0.964848 2.899797 14 1 0 2.123729 -0.016372 1.609137 15 1 0 1.810938 -2.041665 2.759839 16 1 0 0.960132 -1.239838 4.152423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379683 0.000000 3 C 2.395898 1.379683 0.000000 4 C 3.270201 2.784617 2.225734 0.000000 5 C 2.784617 2.628602 2.784617 1.379683 0.000000 6 C 2.225734 2.784617 3.270201 2.395898 1.379683 7 H 1.073361 2.139130 3.372570 4.131423 3.361698 8 H 2.112878 1.078334 2.112878 3.190568 2.812970 9 H 3.190568 2.812970 3.190568 2.112878 1.078334 10 H 2.527035 3.268114 3.501273 2.651008 2.121944 11 H 2.616587 3.361698 4.131423 3.372570 2.139130 12 H 1.074630 2.121944 2.651008 3.501273 3.268114 13 H 3.372570 2.139130 1.073361 2.616587 3.361698 14 H 2.651008 2.121944 1.074630 2.527035 3.268114 15 H 3.501273 3.268114 2.527035 1.074630 2.121944 16 H 4.131423 3.361698 2.616587 1.073361 2.139130 6 7 8 9 10 6 C 0.000000 7 H 2.616587 0.000000 8 H 3.190568 2.463656 0.000000 9 H 2.112878 3.555200 2.567904 0.000000 10 H 1.074630 3.052725 3.926126 3.062547 0.000000 11 H 1.073361 2.558447 3.555200 2.463656 1.818266 12 H 2.527035 1.818266 3.062547 3.926126 2.350270 13 H 4.131423 4.266512 2.463656 3.555200 4.447194 14 H 3.501273 3.710054 3.062547 3.926126 3.395958 15 H 2.651008 4.447194 3.926126 3.062547 2.451278 16 H 3.372570 4.974815 3.555200 2.463656 3.710054 11 12 13 14 15 11 H 0.000000 12 H 3.052725 0.000000 13 H 4.974815 3.710054 0.000000 14 H 4.447194 2.451278 1.818266 0.000000 15 H 3.710054 3.395958 3.052725 2.350270 0.000000 16 H 4.266512 4.447194 2.558447 3.052725 1.818266 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 -1.197949 1.112867 -0.196132 2 6 0 0.000000 1.314301 0.457984 3 6 0 1.197949 1.112867 -0.196132 4 6 0 1.197949 -1.112867 -0.196132 5 6 0 0.000000 -1.314301 0.457984 6 6 0 -1.197949 -1.112867 -0.196132 7 1 0 -2.133256 1.279224 0.303497 8 1 0 0.000000 1.283952 1.535891 9 1 0 0.000000 -1.283952 1.535891 10 1 0 -1.225639 -1.175135 -1.268599 11 1 0 -2.133256 -1.279224 0.303497 12 1 0 -1.225639 1.175135 -1.268599 13 1 0 2.133256 1.279224 0.303497 14 1 0 1.225639 1.175135 -1.268599 15 1 0 1.225639 -1.175135 -1.268599 16 1 0 2.133256 -1.279224 0.303497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5215111 3.7469459 2.4102859 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 228.8904261709 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) = -231.595144313 A.U. after 10 cycles Convg = 0.5788D-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 -0.005216976 -0.003238355 0.006944991 2 6 0.011248562 0.005440849 -0.010243673 3 6 -0.006736504 -0.004260030 0.004733744 4 6 -0.004903844 0.007606296 -0.002008293 5 6 0.008267167 -0.013863444 0.000724360 6 6 -0.003384316 0.008627971 0.000202954 7 1 -0.000162035 -0.000550579 0.001009561 8 1 0.002929149 0.005312264 -0.004467313 9 1 0.001024733 -0.007018679 0.002538703 10 1 -0.001003189 -0.001329019 0.000620858 11 1 0.000101557 0.001156159 0.000039852 12 1 -0.000581905 0.001398763 -0.000928974 13 1 -0.000686953 -0.000903514 0.000245691 14 1 -0.000025400 0.001772937 -0.000119137 15 1 -0.000446684 -0.000954845 0.001430695 16 1 -0.000423361 0.000803224 -0.000724018 ------------------------------------------------------------------- Cartesian Forces: Max 0.013863444 RMS 0.004558461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007162686 RMS 0.002754056 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 --- 0.04091 0.01549 0.01676 0.01964 0.02681 Eigenvalues --- 0.03903 0.00590 0.05065 0.05486 0.05851 Eigenvalues --- 0.06256 0.06511 0.06724 0.06935 0.07062 Eigenvalues --- 0.07891 0.07961 0.08013 0.08026 0.08729 Eigenvalues --- 0.09090 0.09390 0.14698 0.14902 0.14902 Eigenvalues --- 0.15480 0.18468 0.32501 0.34444 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34506 0.34618 0.38019 0.39859 0.40267 Eigenvalues --- 0.41891 0.578671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.42362 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 -0.42362 0.02856 -0.04981 -0.03991 0.00000 A5 A6 A7 A8 A9 1 0.01413 -0.01413 -0.08209 -0.02856 0.04981 A10 A11 A12 A13 A14 1 -0.10500 0.04540 0.03991 -0.08209 0.04540 A15 A16 A17 A18 A19 1 -0.10500 0.04981 -0.02856 0.03991 0.00000 A20 A21 A22 A23 A24 1 -0.01413 0.01413 -0.04981 0.02856 -0.03991 A25 A26 A27 A28 A29 1 0.08209 0.10500 -0.04540 0.08209 -0.04540 A30 D1 D2 D3 D4 1 0.10500 0.23583 0.23876 0.06186 0.06480 D5 D6 D7 D8 D9 1 0.04531 0.23583 0.06186 0.04824 0.23876 D10 D11 D12 D13 D14 1 0.06480 0.00000 0.04766 0.08267 -0.08267 D15 D16 D17 D18 D19 1 -0.03501 0.00000 -0.04766 0.00000 0.03501 D20 D21 D22 D23 D24 1 -0.04531 -0.04824 -0.06186 -0.06480 -0.23583 D25 D26 D27 D28 D29 1 -0.23876 -0.06186 -0.23583 -0.06480 -0.23876 D30 D31 D32 D33 D34 1 0.04531 0.04824 0.00000 0.04766 0.08267 D35 D36 D37 D38 D39 1 -0.08267 -0.03501 0.00000 -0.04766 0.00000 D40 D41 D42 1 0.03501 -0.04531 -0.04824 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8853 Tangent TS vect // Eig F Eigenval 1 R1 0.05294 0.00054 0.00000 0.04091 2 R2 0.00454 0.00000 0.00000 0.01549 3 R3 0.00340 0.00000 -0.01290 0.01676 4 R4 -0.05294 -0.00054 0.00000 0.01964 5 R5 0.00000 0.00000 0.00826 0.02681 6 R6 0.58038 0.42362 0.00000 0.03903 7 R7 -0.00454 0.00000 0.00000 0.00590 8 R8 -0.00340 0.00000 0.00000 0.05065 9 R9 -0.05294 -0.00054 0.00000 0.05486 10 R10 -0.00340 0.00000 0.00000 0.05851 11 R11 -0.00454 0.00000 0.00000 0.06256 12 R12 0.05294 0.00054 -0.00325 0.06511 13 R13 0.00000 0.00000 0.00000 0.06724 14 R14 0.00340 0.00000 0.00000 0.06935 15 R15 0.00454 0.00000 -0.00590 0.07062 16 R16 -0.58038 -0.42362 0.00000 0.07891 17 A1 -0.03406 0.02856 0.00000 0.07961 18 A2 -0.01035 -0.04981 0.00000 0.08013 19 A3 -0.01802 -0.03991 0.00170 0.08026 20 A4 0.00000 0.00000 0.00000 0.08729 21 A5 -0.00955 0.01413 0.00000 0.09090 22 A6 0.00955 -0.01413 0.00231 0.09390 23 A7 -0.10951 -0.08209 0.00000 0.14698 24 A8 0.03406 -0.02856 0.00000 0.14902 25 A9 0.01035 0.04981 0.00000 0.14902 26 A10 -0.03855 -0.10500 -0.00492 0.15480 27 A11 -0.00147 0.04540 0.00000 0.18468 28 A12 0.01802 0.03991 0.00317 0.32501 29 A13 -0.10951 -0.08209 -0.00042 0.34444 30 A14 -0.00147 0.04540 0.00000 0.34444 31 A15 -0.03855 -0.10500 0.00000 0.34444 32 A16 0.01035 0.04981 0.00000 0.34444 33 A17 0.03406 -0.02856 0.00000 0.34451 34 A18 0.01802 0.03991 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00955 -0.01413 -0.00136 0.34506 37 A21 -0.00955 0.01413 0.00000 0.34618 38 A22 -0.01035 -0.04981 0.00000 0.38019 39 A23 -0.03406 0.02856 0.00000 0.39859 40 A24 -0.01802 -0.03991 0.00191 0.40267 41 A25 0.10951 0.08209 0.00000 0.41891 42 A26 0.03855 0.10500 0.01842 0.57867 43 A27 0.00147 -0.04540 0.000001000.00000 44 A28 0.10951 0.08209 0.000001000.00000 45 A29 0.00147 -0.04540 0.000001000.00000 46 A30 0.03855 0.10500 0.000001000.00000 47 D1 0.16868 0.23583 0.000001000.00000 48 D2 0.16669 0.23876 0.000001000.00000 49 D3 -0.00307 0.06186 0.000001000.00000 50 D4 -0.00505 0.06480 0.000001000.00000 51 D5 0.06044 0.04531 0.000001000.00000 52 D6 0.16868 0.23583 0.000001000.00000 53 D7 -0.00307 0.06186 0.000001000.00000 54 D8 0.05846 0.04824 0.000001000.00000 55 D9 0.16669 0.23876 0.000001000.00000 56 D10 -0.00505 0.06480 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00644 0.04766 0.000001000.00000 59 D13 0.00615 0.08267 0.000001000.00000 60 D14 -0.00615 -0.08267 0.000001000.00000 61 D15 -0.01259 -0.03501 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00644 -0.04766 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01259 0.03501 0.000001000.00000 66 D20 -0.06044 -0.04531 0.000001000.00000 67 D21 -0.05846 -0.04824 0.000001000.00000 68 D22 0.00307 -0.06186 0.000001000.00000 69 D23 0.00505 -0.06480 0.000001000.00000 70 D24 -0.16868 -0.23583 0.000001000.00000 71 D25 -0.16669 -0.23876 0.000001000.00000 72 D26 0.00307 -0.06186 0.000001000.00000 73 D27 -0.16868 -0.23583 0.000001000.00000 74 D28 0.00505 -0.06480 0.000001000.00000 75 D29 -0.16669 -0.23876 0.000001000.00000 76 D30 0.06044 0.04531 0.000001000.00000 77 D31 0.05846 0.04824 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00644 0.04766 0.000001000.00000 80 D34 0.00615 0.08267 0.000001000.00000 81 D35 -0.00615 -0.08267 0.000001000.00000 82 D36 -0.01259 -0.03501 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00644 -0.04766 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01259 0.03501 0.000001000.00000 87 D41 -0.06044 -0.04531 0.000001000.00000 88 D42 -0.05846 -0.04824 0.000001000.00000 RFO step: Lambda0=4.090679226D-02 Lambda=-9.61547518D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.03546002 RMS(Int)= 0.00088402 Iteration 2 RMS(Cart)= 0.00134229 RMS(Int)= 0.00019041 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00019040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60722 -0.00320 0.00000 0.00155 0.00155 2.60878 R2 2.02836 -0.00042 0.00000 -0.00017 -0.00017 2.02819 R3 2.03076 -0.00051 0.00000 -0.00071 -0.00071 2.03005 R4 2.60722 -0.00320 0.00000 0.00155 0.00155 2.60878 R5 2.03776 -0.00256 0.00000 -0.00046 -0.00046 2.03730 R6 4.20603 0.00289 0.00000 -0.09689 -0.09688 4.10915 R7 2.02836 -0.00042 0.00000 -0.00017 -0.00017 2.02819 R8 2.03076 -0.00051 0.00000 -0.00071 -0.00071 2.03005 R9 2.60722 -0.00320 0.00000 0.00155 0.00155 2.60878 R10 2.03076 -0.00051 0.00000 -0.00071 -0.00071 2.03005 R11 2.02836 -0.00042 0.00000 -0.00017 -0.00017 2.02819 R12 2.60722 -0.00320 0.00000 0.00155 0.00155 2.60878 R13 2.03776 -0.00256 0.00000 -0.00046 -0.00046 2.03730 R14 2.03076 -0.00051 0.00000 -0.00071 -0.00071 2.03005 R15 2.02836 -0.00042 0.00000 -0.00017 -0.00017 2.02819 R16 4.20603 0.00289 0.00000 -0.09688 -0.09688 4.10915 A1 2.10981 -0.00075 0.00000 -0.00493 -0.00546 2.10435 A2 2.07952 -0.00006 0.00000 -0.00335 -0.00326 2.07626 A3 2.01874 0.00024 0.00000 -0.00452 -0.00460 2.01414 A4 2.10344 0.00402 0.00000 -0.00309 -0.00330 2.10014 A5 2.05987 -0.00236 0.00000 -0.00196 -0.00198 2.05789 A6 2.05987 -0.00236 0.00000 -0.00196 -0.00198 2.05789 A7 1.71732 0.00320 0.00000 0.03830 0.03791 1.75523 A8 2.10981 -0.00075 0.00000 -0.00493 -0.00546 2.10435 A9 2.07952 -0.00006 0.00000 -0.00335 -0.00326 2.07626 A10 1.72641 0.00185 0.00000 0.01013 0.01024 1.73665 A11 1.62877 -0.00386 0.00000 -0.01906 -0.01891 1.60986 A12 2.01874 0.00024 0.00000 -0.00452 -0.00460 2.01414 A13 1.71732 0.00320 0.00000 0.03830 0.03791 1.75523 A14 1.62877 -0.00386 0.00000 -0.01906 -0.01891 1.60986 A15 1.72641 0.00185 0.00000 0.01013 0.01024 1.73665 A16 2.07952 -0.00006 0.00000 -0.00335 -0.00326 2.07626 A17 2.10981 -0.00075 0.00000 -0.00493 -0.00546 2.10435 A18 2.01874 0.00024 0.00000 -0.00452 -0.00460 2.01414 A19 2.10344 0.00402 0.00000 -0.00309 -0.00330 2.10014 A20 2.05987 -0.00236 0.00000 -0.00196 -0.00198 2.05789 A21 2.05987 -0.00236 0.00000 -0.00196 -0.00198 2.05789 A22 2.07952 -0.00006 0.00000 -0.00335 -0.00326 2.07626 A23 2.10981 -0.00075 0.00000 -0.00493 -0.00546 2.10435 A24 2.01874 0.00024 0.00000 -0.00452 -0.00460 2.01414 A25 1.71732 0.00320 0.00000 0.03829 0.03791 1.75523 A26 1.72641 0.00185 0.00000 0.01013 0.01024 1.73665 A27 1.62877 -0.00386 0.00000 -0.01906 -0.01891 1.60986 A28 1.71732 0.00320 0.00000 0.03829 0.03791 1.75523 A29 1.62877 -0.00386 0.00000 -0.01906 -0.01891 1.60986 A30 1.72641 0.00185 0.00000 0.01013 0.01024 1.73665 D1 -3.12863 -0.00305 0.00000 -0.03389 -0.03406 3.12049 D2 0.38524 -0.00043 0.00000 -0.01262 -0.01271 0.37252 D3 -0.41120 -0.00451 0.00000 -0.06933 -0.06930 -0.48050 D4 3.10266 -0.00189 0.00000 -0.04805 -0.04795 3.05471 D5 -1.30952 0.00716 0.00000 0.06993 0.07003 -1.23950 D6 3.12863 0.00305 0.00000 0.03389 0.03406 -3.12049 D7 0.41120 0.00451 0.00000 0.06933 0.06930 0.48050 D8 1.45980 0.00454 0.00000 0.04866 0.04867 1.50847 D9 -0.38524 0.00043 0.00000 0.01262 0.01271 -0.37252 D10 -3.10266 0.00189 0.00000 0.04805 0.04795 -3.05471 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09640 -0.00036 0.00000 -0.00148 -0.00173 2.09467 D13 -2.15118 -0.00064 0.00000 -0.00854 -0.00893 -2.16011 D14 2.15118 0.00064 0.00000 0.00854 0.00893 2.16011 D15 -2.03560 0.00028 0.00000 0.00707 0.00720 -2.02841 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09640 0.00036 0.00000 0.00148 0.00173 -2.09467 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03560 -0.00028 0.00000 -0.00707 -0.00720 2.02841 D20 1.30952 -0.00716 0.00000 -0.06993 -0.07003 1.23950 D21 -1.45980 -0.00454 0.00000 -0.04866 -0.04867 -1.50847 D22 -0.41120 -0.00451 0.00000 -0.06933 -0.06930 -0.48050 D23 3.10266 -0.00189 0.00000 -0.04805 -0.04795 3.05471 D24 -3.12863 -0.00305 0.00000 -0.03389 -0.03406 3.12049 D25 0.38524 -0.00043 0.00000 -0.01262 -0.01271 0.37252 D26 0.41120 0.00451 0.00000 0.06933 0.06930 0.48050 D27 3.12863 0.00305 0.00000 0.03389 0.03406 -3.12049 D28 -3.10266 0.00189 0.00000 0.04805 0.04795 -3.05471 D29 -0.38524 0.00043 0.00000 0.01262 0.01271 -0.37252 D30 1.30952 -0.00716 0.00000 -0.06993 -0.07003 1.23950 D31 -1.45980 -0.00454 0.00000 -0.04866 -0.04867 -1.50847 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09640 0.00036 0.00000 0.00147 0.00173 -2.09467 D34 2.15118 0.00064 0.00000 0.00854 0.00893 2.16011 D35 -2.15118 -0.00064 0.00000 -0.00854 -0.00893 -2.16011 D36 2.03560 -0.00028 0.00000 -0.00707 -0.00720 2.02841 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09640 -0.00036 0.00000 -0.00147 -0.00173 2.09467 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03560 0.00028 0.00000 0.00707 0.00720 -2.02841 D41 -1.30952 0.00716 0.00000 0.06993 0.07003 -1.23950 D42 1.45980 0.00454 0.00000 0.04866 0.04867 1.50847 Item Value Threshold Converged? Maximum Force 0.007163 0.000450 NO RMS Force 0.002754 0.000300 NO Maximum Displacement 0.155831 0.001800 NO RMS Displacement 0.035357 0.001200 NO Predicted change in Energy=-4.252707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072533 -0.565140 0.225812 2 6 0 0.059996 0.310071 1.285168 3 6 0 1.195116 0.287180 2.070518 4 6 0 0.905722 -1.586620 3.135146 5 6 0 -0.296783 -2.000051 2.597699 6 6 0 -0.361926 -2.438940 1.290440 7 1 0 -0.961604 -0.563798 -0.375409 8 1 0 -0.838381 0.729236 1.708847 9 1 0 -1.204266 -1.639843 3.054876 10 1 0 0.512100 -2.876079 0.844333 11 1 0 -1.298162 -2.742982 0.862728 12 1 0 0.812662 -0.929967 -0.261381 13 1 0 1.293835 0.952677 2.906750 14 1 0 2.119009 -0.051627 1.639641 15 1 0 1.818448 -1.997739 2.745355 16 1 0 0.957278 -1.226507 4.144887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380505 0.000000 3 C 2.395062 1.380505 0.000000 4 C 3.234908 2.781206 2.174467 0.000000 5 C 2.781206 2.680801 2.781206 1.380505 0.000000 6 C 2.174467 2.781206 3.234908 2.395062 1.380505 7 H 1.073273 2.136546 3.370187 4.105736 3.368112 8 H 2.112185 1.078093 2.112185 3.231008 2.921026 9 H 3.231008 2.921026 3.231008 2.112185 1.078093 10 H 2.462683 3.248120 3.460672 2.658095 2.120380 11 H 2.578919 3.368112 4.105736 3.370187 2.136546 12 H 1.074255 2.120380 2.658095 3.460672 3.248120 13 H 3.370187 2.136546 1.073273 2.578919 3.368112 14 H 2.658095 2.120380 1.074255 2.462683 3.248120 15 H 3.460672 3.248120 2.462683 1.074255 2.120380 16 H 4.105736 3.368112 2.578919 1.073273 2.136546 6 7 8 9 10 6 C 0.000000 7 H 2.578919 0.000000 8 H 3.231008 2.455859 0.000000 9 H 2.112185 3.603278 2.749218 0.000000 10 H 1.074255 3.001037 3.945818 3.059525 0.000000 11 H 1.073273 2.528852 3.603278 2.455859 1.815242 12 H 2.462683 1.815242 3.059525 3.945818 2.258383 13 H 4.105736 4.261370 2.455859 3.603278 4.418602 14 H 3.460672 3.716575 3.059525 3.945818 3.345475 15 H 2.658095 4.418602 3.945818 3.059525 2.468179 16 H 3.370187 4.955236 3.603278 2.455859 3.716575 11 12 13 14 15 11 H 0.000000 12 H 3.001037 0.000000 13 H 4.955236 3.716575 0.000000 14 H 4.418602 2.468179 1.815242 0.000000 15 H 3.716575 3.345475 3.001037 2.258383 0.000000 16 H 4.261370 4.418602 2.528852 3.001037 1.815242 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 -1.197531 1.087234 -0.191329 2 6 0 0.000000 1.340400 0.447122 3 6 0 1.197531 1.087234 -0.191329 4 6 0 1.197531 -1.087234 -0.191329 5 6 0 0.000000 -1.340400 0.447122 6 6 0 -1.197531 -1.087234 -0.191329 7 1 0 -2.130685 1.264426 0.308414 8 1 0 0.000000 1.374609 1.524672 9 1 0 0.000000 -1.374609 1.524672 10 1 0 -1.234090 -1.129192 -1.264142 11 1 0 -2.130685 -1.264426 0.308414 12 1 0 -1.234090 1.129192 -1.264142 13 1 0 2.130685 1.264426 0.308414 14 1 0 1.234090 1.129192 -1.264142 15 1 0 1.234090 -1.129192 -1.264142 16 1 0 2.130685 -1.264426 0.308414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5392179 3.7909158 2.4235233 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 229.4646896402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.599377500 A.U. after 10 cycles Convg = 0.5361D-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 -0.004232186 -0.001575127 0.004209949 2 6 0.007727157 0.001921213 -0.006197630 3 6 -0.004700095 -0.001889732 0.003529040 4 6 -0.003640245 0.004972710 -0.000369963 5 6 0.006205084 -0.007934086 -0.000598189 6 6 -0.003172336 0.005287314 0.000310947 7 1 -0.000145025 0.000001128 0.000323174 8 1 0.002530353 0.003701347 -0.003448967 9 1 0.001142271 -0.005286377 0.001657547 10 1 -0.000790664 -0.001771070 0.000682264 11 1 -0.000098031 0.000305415 0.000150289 12 1 -0.000267513 0.001616293 -0.001242318 13 1 -0.000327684 -0.000121685 0.000057365 14 1 0.000286378 0.001988709 -0.000436286 15 1 -0.000236773 -0.001398654 0.001488297 16 1 -0.000280690 0.000182602 -0.000115520 ------------------------------------------------------------------- Cartesian Forces: Max 0.007934086 RMS 0.003019012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004469073 RMS 0.001855199 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 --- 0.04033 0.01481 0.01650 0.01971 0.02735 Eigenvalues --- 0.04004 0.00585 0.05167 0.05409 0.06018 Eigenvalues --- 0.06321 0.06419 0.06694 0.06700 0.07128 Eigenvalues --- 0.07921 0.08052 0.08119 0.08146 0.08591 Eigenvalues --- 0.09379 0.09600 0.14784 0.14800 0.15230 Eigenvalues --- 0.15534 0.18743 0.32408 0.34444 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34508 0.34618 0.38021 0.39888 0.40236 Eigenvalues --- 0.41794 0.575341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00052 0.00000 0.00000 -0.00052 0.00000 R6 R7 R8 R9 R10 1 0.39307 0.00000 0.00000 -0.00052 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00052 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.39307 0.03831 -0.05703 -0.04294 0.00000 A5 A6 A7 A8 A9 1 0.01505 -0.01505 -0.07660 -0.03831 0.05703 A10 A11 A12 A13 A14 1 -0.10578 0.05402 0.04294 -0.07660 0.05402 A15 A16 A17 A18 A19 1 -0.10578 0.05703 -0.03831 0.04294 0.00000 A20 A21 A22 A23 A24 1 -0.01505 0.01505 -0.05703 0.03831 -0.04294 A25 A26 A27 A28 A29 1 0.07660 0.10578 -0.05402 0.07660 -0.05402 A30 D1 D2 D3 D4 1 0.10578 0.23784 0.24115 0.07550 0.07881 D5 D6 D7 D8 D9 1 0.04154 0.23784 0.07550 0.04485 0.24115 D10 D11 D12 D13 D14 1 0.07881 0.00000 0.05981 0.10148 -0.10148 D15 D16 D17 D18 D19 1 -0.04166 0.00000 -0.05981 0.00000 0.04166 D20 D21 D22 D23 D24 1 -0.04154 -0.04485 -0.07550 -0.07881 -0.23784 D25 D26 D27 D28 D29 1 -0.24115 -0.07550 -0.23784 -0.07881 -0.24115 D30 D31 D32 D33 D34 1 0.04154 0.04485 0.00000 0.05981 0.10148 D35 D36 D37 D38 D39 1 -0.10148 -0.04166 0.00000 -0.05981 0.00000 D40 D41 D42 1 0.04166 -0.04154 -0.04485 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8477 Tangent TS vect // Eig F Eigenval 1 R1 0.05273 0.00052 0.00000 0.04033 2 R2 0.00454 0.00000 0.00000 0.01481 3 R3 0.00340 0.00000 -0.00835 0.01650 4 R4 -0.05273 -0.00052 0.00000 0.01971 5 R5 0.00000 0.00000 0.00507 0.02735 6 R6 0.58138 0.39307 0.00000 0.04004 7 R7 -0.00454 0.00000 0.00000 0.00585 8 R8 -0.00340 0.00000 0.00000 0.05167 9 R9 -0.05273 -0.00052 0.00000 0.05409 10 R10 -0.00340 0.00000 0.00000 0.06018 11 R11 -0.00454 0.00000 0.00000 0.06321 12 R12 0.05273 0.00052 -0.00011 0.06419 13 R13 0.00000 0.00000 0.00000 0.06694 14 R14 0.00340 0.00000 0.00000 0.06700 15 R15 0.00454 0.00000 -0.00295 0.07128 16 R16 -0.58138 -0.39307 0.00000 0.07921 17 A1 -0.03784 0.03831 0.00000 0.08052 18 A2 -0.01138 -0.05703 0.00000 0.08119 19 A3 -0.01868 -0.04294 0.00124 0.08146 20 A4 0.00000 0.00000 0.00000 0.08591 21 A5 -0.00897 0.01505 0.00000 0.09379 22 A6 0.00897 -0.01505 0.00164 0.09600 23 A7 -0.10958 -0.07660 0.00000 0.14784 24 A8 0.03784 -0.03831 0.00000 0.14800 25 A9 0.01138 0.05703 0.00000 0.15230 26 A10 -0.03935 -0.10578 -0.00248 0.15534 27 A11 -0.00119 0.05402 0.00000 0.18743 28 A12 0.01868 0.04294 0.00290 0.32408 29 A13 -0.10958 -0.07660 -0.00026 0.34444 30 A14 -0.00119 0.05402 0.00000 0.34444 31 A15 -0.03935 -0.10578 0.00000 0.34444 32 A16 0.01138 0.05703 0.00000 0.34444 33 A17 0.03784 -0.03831 0.00000 0.34451 34 A18 0.01868 0.04294 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00897 -0.01505 -0.00050 0.34508 37 A21 -0.00897 0.01505 0.00000 0.34618 38 A22 -0.01138 -0.05703 0.00000 0.38021 39 A23 -0.03784 0.03831 0.00000 0.39888 40 A24 -0.01868 -0.04294 0.00326 0.40236 41 A25 0.10958 0.07660 0.00000 0.41794 42 A26 0.03935 0.10578 0.01300 0.57534 43 A27 0.00119 -0.05402 0.000001000.00000 44 A28 0.10958 0.07660 0.000001000.00000 45 A29 0.00119 -0.05402 0.000001000.00000 46 A30 0.03935 0.10578 0.000001000.00000 47 D1 0.16753 0.23784 0.000001000.00000 48 D2 0.16555 0.24115 0.000001000.00000 49 D3 -0.00327 0.07550 0.000001000.00000 50 D4 -0.00525 0.07881 0.000001000.00000 51 D5 0.05943 0.04154 0.000001000.00000 52 D6 0.16753 0.23784 0.000001000.00000 53 D7 -0.00327 0.07550 0.000001000.00000 54 D8 0.05746 0.04485 0.000001000.00000 55 D9 0.16555 0.24115 0.000001000.00000 56 D10 -0.00525 0.07881 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00534 0.05981 0.000001000.00000 59 D13 0.00854 0.10148 0.000001000.00000 60 D14 -0.00854 -0.10148 0.000001000.00000 61 D15 -0.01388 -0.04166 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00534 -0.05981 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01388 0.04166 0.000001000.00000 66 D20 -0.05943 -0.04154 0.000001000.00000 67 D21 -0.05746 -0.04485 0.000001000.00000 68 D22 0.00327 -0.07550 0.000001000.00000 69 D23 0.00525 -0.07881 0.000001000.00000 70 D24 -0.16753 -0.23784 0.000001000.00000 71 D25 -0.16555 -0.24115 0.000001000.00000 72 D26 0.00327 -0.07550 0.000001000.00000 73 D27 -0.16753 -0.23784 0.000001000.00000 74 D28 0.00525 -0.07881 0.000001000.00000 75 D29 -0.16555 -0.24115 0.000001000.00000 76 D30 0.05943 0.04154 0.000001000.00000 77 D31 0.05746 0.04485 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00534 0.05981 0.000001000.00000 80 D34 0.00854 0.10148 0.000001000.00000 81 D35 -0.00854 -0.10148 0.000001000.00000 82 D36 -0.01388 -0.04166 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00534 -0.05981 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01388 0.04166 0.000001000.00000 87 D41 -0.05943 -0.04154 0.000001000.00000 88 D42 -0.05746 -0.04485 0.000001000.00000 RFO step: Lambda0=4.033417376D-02 Lambda=-4.64401038D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.03040248 RMS(Int)= 0.00076373 Iteration 2 RMS(Cart)= 0.00110395 RMS(Int)= 0.00021296 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00021296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60878 -0.00151 0.00000 0.00363 0.00363 2.61241 R2 2.02819 -0.00006 0.00000 0.00060 0.00060 2.02880 R3 2.03005 -0.00021 0.00000 -0.00025 -0.00025 2.02980 R4 2.60878 -0.00151 0.00000 0.00363 0.00363 2.61241 R5 2.03730 -0.00202 0.00000 -0.00070 -0.00070 2.03660 R6 4.10915 0.00327 0.00000 -0.08252 -0.08252 4.02663 R7 2.02819 -0.00006 0.00000 0.00060 0.00060 2.02880 R8 2.03005 -0.00021 0.00000 -0.00025 -0.00025 2.02980 R9 2.60878 -0.00151 0.00000 0.00363 0.00363 2.61241 R10 2.03005 -0.00021 0.00000 -0.00025 -0.00025 2.02980 R11 2.02819 -0.00006 0.00000 0.00060 0.00060 2.02880 R12 2.60878 -0.00151 0.00000 0.00363 0.00363 2.61241 R13 2.03730 -0.00202 0.00000 -0.00070 -0.00070 2.03660 R14 2.03005 -0.00021 0.00000 -0.00025 -0.00025 2.02980 R15 2.02819 -0.00006 0.00000 0.00060 0.00060 2.02880 R16 4.10915 0.00327 0.00000 -0.08252 -0.08252 4.02663 A1 2.10435 -0.00055 0.00000 -0.00670 -0.00723 2.09711 A2 2.07626 -0.00012 0.00000 -0.00486 -0.00508 2.07118 A3 2.01414 0.00001 0.00000 -0.00748 -0.00770 2.00644 A4 2.10014 0.00367 0.00000 0.00120 0.00096 2.10110 A5 2.05789 -0.00200 0.00000 -0.00242 -0.00234 2.05555 A6 2.05789 -0.00200 0.00000 -0.00242 -0.00234 2.05555 A7 1.75523 0.00158 0.00000 0.03239 0.03191 1.78713 A8 2.10435 -0.00055 0.00000 -0.00670 -0.00723 2.09711 A9 2.07626 -0.00012 0.00000 -0.00486 -0.00508 2.07118 A10 1.73665 0.00159 0.00000 0.01251 0.01274 1.74939 A11 1.60986 -0.00176 0.00000 -0.00336 -0.00319 1.60668 A12 2.01414 0.00001 0.00000 -0.00748 -0.00770 2.00644 A13 1.75523 0.00158 0.00000 0.03239 0.03191 1.78713 A14 1.60986 -0.00176 0.00000 -0.00336 -0.00319 1.60668 A15 1.73665 0.00159 0.00000 0.01251 0.01274 1.74939 A16 2.07626 -0.00012 0.00000 -0.00486 -0.00508 2.07118 A17 2.10435 -0.00055 0.00000 -0.00670 -0.00723 2.09711 A18 2.01414 0.00001 0.00000 -0.00748 -0.00770 2.00644 A19 2.10014 0.00367 0.00000 0.00120 0.00096 2.10110 A20 2.05789 -0.00200 0.00000 -0.00242 -0.00234 2.05555 A21 2.05789 -0.00200 0.00000 -0.00242 -0.00234 2.05555 A22 2.07626 -0.00012 0.00000 -0.00486 -0.00508 2.07118 A23 2.10435 -0.00055 0.00000 -0.00670 -0.00723 2.09711 A24 2.01414 0.00001 0.00000 -0.00748 -0.00770 2.00644 A25 1.75523 0.00158 0.00000 0.03239 0.03191 1.78713 A26 1.73665 0.00159 0.00000 0.01251 0.01274 1.74939 A27 1.60986 -0.00176 0.00000 -0.00336 -0.00319 1.60668 A28 1.75523 0.00158 0.00000 0.03239 0.03191 1.78713 A29 1.60986 -0.00176 0.00000 -0.00336 -0.00319 1.60668 A30 1.73665 0.00159 0.00000 0.01251 0.01274 1.74939 D1 3.12049 -0.00166 0.00000 -0.02752 -0.02779 3.09271 D2 0.37252 -0.00025 0.00000 -0.01680 -0.01695 0.35557 D3 -0.48050 -0.00329 0.00000 -0.07605 -0.07598 -0.55648 D4 3.05471 -0.00188 0.00000 -0.06533 -0.06514 2.98957 D5 -1.23950 0.00447 0.00000 0.06228 0.06243 -1.17707 D6 -3.12049 0.00166 0.00000 0.02752 0.02779 -3.09271 D7 0.48050 0.00329 0.00000 0.07605 0.07598 0.55648 D8 1.50847 0.00306 0.00000 0.05156 0.05159 1.56006 D9 -0.37252 0.00025 0.00000 0.01680 0.01695 -0.35557 D10 -3.05471 0.00188 0.00000 0.06533 0.06514 -2.98957 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09467 -0.00031 0.00000 -0.00085 -0.00095 2.09372 D13 -2.16011 -0.00046 0.00000 -0.00761 -0.00788 -2.16799 D14 2.16011 0.00046 0.00000 0.00761 0.00788 2.16799 D15 -2.02841 0.00015 0.00000 0.00676 0.00694 -2.02147 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09467 0.00031 0.00000 0.00085 0.00095 -2.09372 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02841 -0.00015 0.00000 -0.00676 -0.00694 2.02147 D20 1.23950 -0.00447 0.00000 -0.06228 -0.06243 1.17707 D21 -1.50847 -0.00306 0.00000 -0.05156 -0.05159 -1.56006 D22 -0.48050 -0.00329 0.00000 -0.07605 -0.07598 -0.55648 D23 3.05471 -0.00188 0.00000 -0.06533 -0.06514 2.98957 D24 3.12049 -0.00166 0.00000 -0.02752 -0.02779 3.09271 D25 0.37252 -0.00025 0.00000 -0.01680 -0.01695 0.35557 D26 0.48050 0.00329 0.00000 0.07605 0.07598 0.55648 D27 -3.12049 0.00166 0.00000 0.02752 0.02779 -3.09271 D28 -3.05471 0.00188 0.00000 0.06533 0.06514 -2.98957 D29 -0.37252 0.00025 0.00000 0.01680 0.01695 -0.35557 D30 1.23950 -0.00447 0.00000 -0.06228 -0.06243 1.17707 D31 -1.50847 -0.00306 0.00000 -0.05156 -0.05159 -1.56006 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09467 0.00031 0.00000 0.00085 0.00095 -2.09372 D34 2.16011 0.00046 0.00000 0.00761 0.00788 2.16799 D35 -2.16011 -0.00046 0.00000 -0.00761 -0.00788 -2.16799 D36 2.02841 -0.00015 0.00000 -0.00676 -0.00694 2.02147 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09467 -0.00031 0.00000 -0.00085 -0.00095 2.09372 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.02841 0.00015 0.00000 0.00676 0.00694 -2.02147 D41 -1.23950 0.00447 0.00000 0.06228 0.06243 -1.17707 D42 1.50847 0.00306 0.00000 0.05156 0.05159 1.56006 Item Value Threshold Converged? Maximum Force 0.004469 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.151787 0.001800 NO RMS Displacement 0.030337 0.001200 NO Predicted change in Energy=-2.320119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079965 -0.583167 0.236658 2 6 0 0.075028 0.323569 1.268602 3 6 0 1.189795 0.270573 2.084437 4 6 0 0.906213 -1.565597 3.127685 5 6 0 -0.287540 -2.024026 2.602424 6 6 0 -0.363547 -2.419337 1.279906 7 1 0 -0.968050 -0.567308 -0.366381 8 1 0 -0.811302 0.795988 1.659397 9 1 0 -1.199902 -1.720165 3.088989 10 1 0 0.503733 -2.857889 0.822485 11 1 0 -1.302398 -2.732182 0.863626 12 1 0 0.797571 -0.955308 -0.258496 13 1 0 1.284963 0.947534 2.912246 14 1 0 2.119568 -0.066446 1.665299 15 1 0 1.825729 -1.969028 2.746280 16 1 0 0.950615 -1.217339 4.142253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382426 0.000000 3 C 2.399052 1.382426 0.000000 4 C 3.208700 2.777771 2.130799 0.000000 5 C 2.777771 2.724287 2.777771 1.382426 0.000000 6 C 2.130799 2.777771 3.208700 2.399052 1.382426 7 H 1.073593 2.134208 3.371179 4.088758 3.376229 8 H 2.112134 1.077721 2.112134 3.268457 3.019289 9 H 3.268457 3.019289 3.268457 2.112134 1.077721 10 H 2.420384 3.241063 3.442453 2.673193 2.118874 11 H 2.550626 3.376229 4.088758 3.371179 2.134208 12 H 1.074121 2.118874 2.673193 3.442453 3.241063 13 H 3.371179 2.134208 1.073593 2.550626 3.376229 14 H 2.673193 2.118874 1.074121 2.420384 3.241063 15 H 3.442453 3.241063 2.420384 1.074121 2.118874 16 H 4.088758 3.376229 2.550626 1.073593 2.134208 6 7 8 9 10 6 C 0.000000 7 H 2.550626 0.000000 8 H 3.268457 2.446819 0.000000 9 H 2.112134 3.649988 2.919892 0.000000 10 H 1.074121 2.970910 3.972475 3.055132 0.000000 11 H 1.073593 2.512247 3.649988 2.446819 1.810967 12 H 2.420384 1.810967 3.055132 3.972475 2.207867 13 H 4.088758 4.256784 2.446819 3.649988 4.411199 14 H 3.442453 3.729875 3.055132 3.972475 3.333678 15 H 2.673193 4.411199 3.972475 3.055132 2.497746 16 H 3.371179 4.942833 3.649988 2.446819 3.729875 11 12 13 14 15 11 H 0.000000 12 H 2.970910 0.000000 13 H 4.942833 3.729875 0.000000 14 H 4.411199 2.497746 1.810967 0.000000 15 H 3.729875 3.333678 2.970910 2.207867 0.000000 16 H 4.256784 4.411199 2.512247 2.970910 1.810967 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 1.199526 1.065400 0.185839 2 6 0 0.000000 1.362143 -0.433985 3 6 0 -1.199526 1.065400 0.185839 4 6 0 -1.199526 -1.065400 0.185839 5 6 0 0.000000 -1.362143 -0.433985 6 6 0 1.199526 -1.065400 0.185839 7 1 0 2.128392 1.256123 -0.317583 8 1 0 0.000000 1.459946 -1.507259 9 1 0 0.000000 -1.459946 -1.507259 10 1 0 1.248873 -1.103933 1.258134 11 1 0 2.128392 -1.256123 -0.317583 12 1 0 1.248873 1.103933 1.258134 13 1 0 -2.128392 1.256123 -0.317583 14 1 0 -1.248873 1.103933 1.258134 15 1 0 -1.248873 -1.103933 1.258134 16 1 0 -2.128392 -1.256123 -0.317583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5466892 3.8250892 2.4273858 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 229.7815883108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.601724381 A.U. after 12 cycles Convg = 0.2538D-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 -0.002461967 0.001061418 0.001695463 2 6 0.004441751 -0.000217340 -0.002951872 3 6 -0.002864777 0.000790584 0.001109287 4 6 -0.002800068 0.001209570 0.000871234 5 6 0.003949568 -0.003404184 -0.001141216 6 6 -0.002397258 0.001480404 0.001457410 7 1 -0.000119250 0.000302788 0.000061990 8 1 0.001814135 0.001885832 -0.002117962 9 1 0.001041305 -0.003118182 0.000725146 10 1 -0.000363360 -0.001261328 0.000324226 11 1 -0.000176397 -0.000067237 0.000272226 12 1 -0.000018925 0.000968864 -0.000942892 13 1 -0.000217041 0.000237037 -0.000080316 14 1 0.000395454 0.001247477 -0.000339881 15 1 0.000051018 -0.000982715 0.000927238 16 1 -0.000274188 -0.000132988 0.000129919 ------------------------------------------------------------------- Cartesian Forces: Max 0.004441751 RMS 0.001630744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003641903 RMS 0.001181756 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 --- 0.03979 0.01421 0.01691 0.01972 0.02763 Eigenvalues --- 0.00581 0.04087 0.05231 0.05340 0.06183 Eigenvalues --- 0.06222 0.06385 0.06560 0.06698 0.07151 Eigenvalues --- 0.07893 0.08131 0.08202 0.08247 0.08577 Eigenvalues --- 0.09653 0.09790 0.14731 0.14758 0.15589 Eigenvalues --- 0.15686 0.19003 0.32305 0.34444 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34509 0.34618 0.38026 0.39942 0.40165 Eigenvalues --- 0.41700 0.571221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00045 0.00000 0.00000 -0.00045 0.00000 R6 R7 R8 R9 R10 1 0.36044 0.00000 0.00000 -0.00045 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00045 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.36044 0.04695 -0.06409 -0.04456 0.00000 A5 A6 A7 A8 A9 1 0.01546 -0.01546 -0.07060 -0.04695 0.06409 A10 A11 A12 A13 A14 1 -0.10558 0.06344 0.04456 -0.07060 0.06344 A15 A16 A17 A18 A19 1 -0.10558 0.06409 -0.04695 0.04456 0.00000 A20 A21 A22 A23 A24 1 -0.01546 0.01546 -0.06409 0.04695 -0.04456 A25 A26 A27 A28 A29 1 0.07060 0.10558 -0.06344 0.07060 -0.06344 A30 D1 D2 D3 D4 1 0.10558 0.23799 0.24147 0.09069 0.09417 D5 D6 D7 D8 D9 1 0.03735 0.23799 0.09069 0.04083 0.24147 D10 D11 D12 D13 D14 1 0.09417 0.00000 0.07203 0.11806 -0.11806 D15 D16 D17 D18 D19 1 -0.04603 0.00000 -0.07203 0.00000 0.04603 D20 D21 D22 D23 D24 1 -0.03735 -0.04083 -0.09069 -0.09417 -0.23799 D25 D26 D27 D28 D29 1 -0.24147 -0.09069 -0.23799 -0.09417 -0.24147 D30 D31 D32 D33 D34 1 0.03735 0.04083 0.00000 0.07203 0.11806 D35 D36 D37 D38 D39 1 -0.11806 -0.04603 0.00000 -0.07203 0.00000 D40 D41 D42 1 0.04603 -0.03735 -0.04083 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.8044 Tangent TS vect // Eig F Eigenval 1 R1 0.05244 0.00045 0.00000 0.03979 2 R2 0.00454 0.00000 0.00000 0.01421 3 R3 0.00340 0.00000 -0.00400 0.01691 4 R4 -0.05244 -0.00045 0.00000 0.01972 5 R5 0.00000 0.00000 -0.00225 0.02763 6 R6 0.58254 0.36044 0.00000 0.00581 7 R7 -0.00454 0.00000 0.00000 0.04087 8 R8 -0.00340 0.00000 0.00000 0.05231 9 R9 -0.05244 -0.00045 0.00000 0.05340 10 R10 -0.00340 0.00000 0.00000 0.06183 11 R11 -0.00454 0.00000 0.00062 0.06222 12 R12 0.05244 0.00045 0.00000 0.06385 13 R13 0.00000 0.00000 0.00000 0.06560 14 R14 0.00340 0.00000 0.00000 0.06698 15 R15 0.00454 0.00000 -0.00064 0.07151 16 R16 -0.58254 -0.36044 0.00000 0.07893 17 A1 -0.04178 0.04695 0.00000 0.08131 18 A2 -0.01354 -0.06409 0.00000 0.08202 19 A3 -0.02005 -0.04456 0.00040 0.08247 20 A4 0.00000 0.00000 0.00000 0.08577 21 A5 -0.00831 0.01546 0.00000 0.09653 22 A6 0.00831 -0.01546 0.00116 0.09790 23 A7 -0.10974 -0.07060 0.00000 0.14731 24 A8 0.04178 -0.04695 0.00000 0.14758 25 A9 0.01354 0.06409 -0.00134 0.15589 26 A10 -0.04043 -0.10558 0.00000 0.15686 27 A11 -0.00078 0.06344 0.00000 0.19003 28 A12 0.02005 0.04456 0.00230 0.32305 29 A13 -0.10974 -0.07060 0.00010 0.34444 30 A14 -0.00078 0.06344 0.00000 0.34444 31 A15 -0.04043 -0.10558 0.00000 0.34444 32 A16 0.01354 0.06409 0.00000 0.34444 33 A17 0.04178 -0.04695 0.00000 0.34451 34 A18 0.02005 0.04456 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00831 -0.01546 0.00006 0.34509 37 A21 -0.00831 0.01546 0.00000 0.34618 38 A22 -0.01354 -0.06409 0.00000 0.38026 39 A23 -0.04178 0.04695 0.00000 0.39942 40 A24 -0.02005 -0.04456 0.00261 0.40165 41 A25 0.10974 0.07060 0.00000 0.41700 42 A26 0.04043 0.10558 0.00925 0.57122 43 A27 0.00078 -0.06344 0.000001000.00000 44 A28 0.10974 0.07060 0.000001000.00000 45 A29 0.00078 -0.06344 0.000001000.00000 46 A30 0.04043 0.10558 0.000001000.00000 47 D1 0.16605 0.23799 0.000001000.00000 48 D2 0.16418 0.24147 0.000001000.00000 49 D3 -0.00340 0.09069 0.000001000.00000 50 D4 -0.00527 0.09417 0.000001000.00000 51 D5 0.05806 0.03735 0.000001000.00000 52 D6 0.16605 0.23799 0.000001000.00000 53 D7 -0.00340 0.09069 0.000001000.00000 54 D8 0.05619 0.04083 0.000001000.00000 55 D9 0.16418 0.24147 0.000001000.00000 56 D10 -0.00527 0.09417 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00461 0.07203 0.000001000.00000 59 D13 0.01061 0.11806 0.000001000.00000 60 D14 -0.01061 -0.11806 0.000001000.00000 61 D15 -0.01522 -0.04603 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00461 -0.07203 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01522 0.04603 0.000001000.00000 66 D20 -0.05806 -0.03735 0.000001000.00000 67 D21 -0.05619 -0.04083 0.000001000.00000 68 D22 0.00340 -0.09069 0.000001000.00000 69 D23 0.00527 -0.09417 0.000001000.00000 70 D24 -0.16605 -0.23799 0.000001000.00000 71 D25 -0.16418 -0.24147 0.000001000.00000 72 D26 0.00340 -0.09069 0.000001000.00000 73 D27 -0.16605 -0.23799 0.000001000.00000 74 D28 0.00527 -0.09417 0.000001000.00000 75 D29 -0.16418 -0.24147 0.000001000.00000 76 D30 0.05806 0.03735 0.000001000.00000 77 D31 0.05619 0.04083 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00461 0.07203 0.000001000.00000 80 D34 0.01061 0.11806 0.000001000.00000 81 D35 -0.01061 -0.11806 0.000001000.00000 82 D36 -0.01522 -0.04603 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00461 -0.07203 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01522 0.04603 0.000001000.00000 87 D41 -0.05806 -0.03735 0.000001000.00000 88 D42 -0.05619 -0.04083 0.000001000.00000 RFO step: Lambda0=3.979001315D-02 Lambda=-1.27800847D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02250999 RMS(Int)= 0.00042961 Iteration 2 RMS(Cart)= 0.00058945 RMS(Int)= 0.00014221 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00014221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61241 -0.00107 0.00000 0.00247 0.00247 2.61488 R2 2.02880 0.00007 0.00000 0.00086 0.00086 2.02965 R3 2.02980 0.00008 0.00000 0.00071 0.00071 2.03050 R4 2.61241 -0.00107 0.00000 0.00247 0.00247 2.61488 R5 2.03660 -0.00143 0.00000 -0.00059 -0.00059 2.03601 R6 4.02663 0.00364 0.00000 -0.04659 -0.04658 3.98004 R7 2.02880 0.00007 0.00000 0.00086 0.00086 2.02965 R8 2.02980 0.00008 0.00000 0.00071 0.00071 2.03050 R9 2.61241 -0.00107 0.00000 0.00247 0.00247 2.61488 R10 2.02980 0.00008 0.00000 0.00071 0.00071 2.03050 R11 2.02880 0.00007 0.00000 0.00086 0.00086 2.02965 R12 2.61241 -0.00107 0.00000 0.00247 0.00247 2.61488 R13 2.03660 -0.00143 0.00000 -0.00059 -0.00059 2.03601 R14 2.02980 0.00008 0.00000 0.00071 0.00071 2.03050 R15 2.02880 0.00007 0.00000 0.00086 0.00086 2.02965 R16 4.02663 0.00364 0.00000 -0.04658 -0.04658 3.98004 A1 2.09711 -0.00043 0.00000 -0.00816 -0.00845 2.08866 A2 2.07118 -0.00003 0.00000 -0.00321 -0.00346 2.06772 A3 2.00644 -0.00003 0.00000 -0.00716 -0.00737 1.99907 A4 2.10110 0.00279 0.00000 0.00276 0.00259 2.10369 A5 2.05555 -0.00144 0.00000 -0.00178 -0.00172 2.05383 A6 2.05555 -0.00144 0.00000 -0.00178 -0.00172 2.05383 A7 1.78713 0.00050 0.00000 0.02169 0.02139 1.80852 A8 2.09711 -0.00043 0.00000 -0.00816 -0.00845 2.08866 A9 2.07118 -0.00003 0.00000 -0.00321 -0.00346 2.06772 A10 1.74939 0.00117 0.00000 0.01008 0.01028 1.75967 A11 1.60668 -0.00069 0.00000 0.00554 0.00562 1.61230 A12 2.00644 -0.00003 0.00000 -0.00716 -0.00737 1.99907 A13 1.78713 0.00050 0.00000 0.02169 0.02139 1.80852 A14 1.60668 -0.00069 0.00000 0.00554 0.00562 1.61230 A15 1.74939 0.00117 0.00000 0.01008 0.01028 1.75967 A16 2.07118 -0.00003 0.00000 -0.00321 -0.00346 2.06772 A17 2.09711 -0.00043 0.00000 -0.00816 -0.00845 2.08866 A18 2.00644 -0.00003 0.00000 -0.00716 -0.00737 1.99907 A19 2.10110 0.00279 0.00000 0.00276 0.00259 2.10369 A20 2.05555 -0.00144 0.00000 -0.00178 -0.00172 2.05383 A21 2.05555 -0.00144 0.00000 -0.00178 -0.00172 2.05383 A22 2.07118 -0.00003 0.00000 -0.00321 -0.00346 2.06772 A23 2.09711 -0.00043 0.00000 -0.00816 -0.00845 2.08866 A24 2.00644 -0.00003 0.00000 -0.00716 -0.00737 1.99907 A25 1.78713 0.00050 0.00000 0.02169 0.02139 1.80852 A26 1.74939 0.00117 0.00000 0.01008 0.01028 1.75967 A27 1.60668 -0.00069 0.00000 0.00554 0.00562 1.61230 A28 1.78713 0.00050 0.00000 0.02169 0.02139 1.80852 A29 1.60668 -0.00069 0.00000 0.00554 0.00562 1.61230 A30 1.74939 0.00117 0.00000 0.01008 0.01028 1.75967 D1 3.09271 -0.00072 0.00000 -0.02034 -0.02054 3.07217 D2 0.35557 -0.00012 0.00000 -0.01771 -0.01783 0.33775 D3 -0.55648 -0.00180 0.00000 -0.06265 -0.06259 -0.61907 D4 2.98957 -0.00120 0.00000 -0.06002 -0.05988 2.92969 D5 -1.17707 0.00233 0.00000 0.04431 0.04439 -1.13269 D6 -3.09271 0.00072 0.00000 0.02034 0.02054 -3.07217 D7 0.55648 0.00180 0.00000 0.06265 0.06259 0.61907 D8 1.56006 0.00173 0.00000 0.04167 0.04168 1.60174 D9 -0.35557 0.00012 0.00000 0.01770 0.01783 -0.33775 D10 -2.98957 0.00120 0.00000 0.06002 0.05988 -2.92969 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09372 -0.00014 0.00000 0.00183 0.00183 2.09556 D13 -2.16799 -0.00017 0.00000 -0.00301 -0.00311 -2.17110 D14 2.16799 0.00017 0.00000 0.00301 0.00311 2.17110 D15 -2.02147 0.00003 0.00000 0.00485 0.00494 -2.01653 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09372 0.00014 0.00000 -0.00183 -0.00183 -2.09556 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02147 -0.00003 0.00000 -0.00485 -0.00494 2.01653 D20 1.17707 -0.00233 0.00000 -0.04431 -0.04439 1.13269 D21 -1.56006 -0.00173 0.00000 -0.04167 -0.04168 -1.60174 D22 -0.55648 -0.00180 0.00000 -0.06265 -0.06259 -0.61907 D23 2.98957 -0.00120 0.00000 -0.06002 -0.05988 2.92969 D24 3.09271 -0.00072 0.00000 -0.02034 -0.02054 3.07217 D25 0.35557 -0.00012 0.00000 -0.01770 -0.01783 0.33775 D26 0.55648 0.00180 0.00000 0.06265 0.06259 0.61907 D27 -3.09271 0.00072 0.00000 0.02034 0.02054 -3.07217 D28 -2.98957 0.00120 0.00000 0.06002 0.05988 -2.92969 D29 -0.35557 0.00012 0.00000 0.01771 0.01783 -0.33775 D30 1.17707 -0.00233 0.00000 -0.04431 -0.04439 1.13269 D31 -1.56006 -0.00173 0.00000 -0.04167 -0.04168 -1.60174 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09372 0.00014 0.00000 -0.00184 -0.00183 -2.09556 D34 2.16799 0.00017 0.00000 0.00301 0.00311 2.17110 D35 -2.16799 -0.00017 0.00000 -0.00301 -0.00311 -2.17110 D36 2.02147 -0.00003 0.00000 -0.00485 -0.00494 2.01653 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09372 -0.00014 0.00000 0.00184 0.00183 2.09556 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.02147 0.00003 0.00000 0.00485 0.00494 -2.01653 D41 -1.17707 0.00233 0.00000 0.04431 0.04439 -1.13269 D42 1.56006 0.00173 0.00000 0.04167 0.04168 1.60174 Item Value Threshold Converged? Maximum Force 0.003642 0.000450 NO RMS Force 0.001182 0.000300 NO Maximum Displacement 0.119561 0.001800 NO RMS Displacement 0.022517 0.001200 NO Predicted change in Energy=-6.741723D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085082 -0.593471 0.242306 2 6 0 0.088120 0.333350 1.255086 3 6 0 1.186822 0.261709 2.093204 4 6 0 0.906521 -1.553217 3.124383 5 6 0 -0.278916 -2.043179 2.605348 6 6 0 -0.365383 -2.408398 1.273485 7 1 0 -0.974435 -0.563830 -0.359149 8 1 0 -0.786802 0.845636 1.619622 9 1 0 -1.192841 -1.783434 3.113369 10 1 0 0.493226 -2.856907 0.808544 11 1 0 -1.308412 -2.726303 0.869493 12 1 0 0.785394 -0.965138 -0.266294 13 1 0 1.274949 0.948573 2.914197 14 1 0 2.124274 -0.064925 1.682069 15 1 0 1.832105 -1.956694 2.756907 16 1 0 0.940972 -1.213900 4.142840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383734 0.000000 3 C 2.403101 1.383734 0.000000 4 C 3.195427 2.779062 2.106147 0.000000 5 C 2.779062 2.757864 2.779062 1.383734 0.000000 6 C 2.106147 2.779062 3.195427 2.403101 1.383734 7 H 1.074047 2.130660 3.371437 4.080671 3.385330 8 H 2.111976 1.077410 2.111976 3.299415 3.094326 9 H 3.299415 3.094326 3.299415 2.111976 1.077410 10 H 2.403789 3.246729 3.443428 2.689522 2.118221 11 H 2.537493 3.385330 4.080671 3.371437 2.130660 12 H 1.074495 2.118221 2.689522 3.443428 3.246729 13 H 3.371437 2.130660 1.074047 2.537493 3.385330 14 H 2.689522 2.118221 1.074495 2.403789 3.246729 15 H 3.443428 3.246729 2.403789 1.074495 2.118221 16 H 4.080671 3.385330 2.537493 1.074047 2.130660 6 7 8 9 10 6 C 0.000000 7 H 2.537493 0.000000 8 H 3.299415 2.436666 0.000000 9 H 2.111976 3.686939 3.050927 0.000000 10 H 1.074495 2.962387 4.000643 3.050800 0.000000 11 H 1.074047 2.509460 3.686939 2.436666 1.807393 12 H 2.403789 1.807393 3.050800 4.000643 2.195319 13 H 4.080671 4.249928 2.436666 3.686939 4.418885 14 H 3.443428 3.743992 3.050800 4.000643 3.349407 15 H 2.689522 4.418885 4.000643 3.050800 2.529644 16 H 3.371437 4.935512 3.686939 2.436666 3.743992 11 12 13 14 15 11 H 0.000000 12 H 2.962387 0.000000 13 H 4.935512 3.743992 0.000000 14 H 4.418885 2.529644 1.807393 0.000000 15 H 3.743992 3.349407 2.962387 2.195319 0.000000 16 H 4.249928 4.418885 2.509460 2.962387 1.807393 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 1.201551 1.053074 0.181400 2 6 0 0.000000 1.378932 -0.422597 3 6 0 -1.201551 1.053074 0.181400 4 6 0 -1.201551 -1.053074 0.181400 5 6 0 0.000000 -1.378932 -0.422597 6 6 0 1.201551 -1.053074 0.181400 7 1 0 2.124964 1.254730 -0.328717 8 1 0 0.000000 1.525464 -1.489996 9 1 0 0.000000 -1.525464 -1.489996 10 1 0 1.264822 -1.097659 1.253103 11 1 0 2.124964 -1.254730 -0.328717 12 1 0 1.264822 1.097659 1.253103 13 1 0 -2.124964 1.254730 -0.328717 14 1 0 -1.264822 1.097659 1.253103 15 1 0 -1.264822 -1.097659 1.253103 16 1 0 -2.124964 -1.254730 -0.328717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5508601 3.8327048 2.4214342 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 229.7875298628 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) = -231.602457570 A.U. after 10 cycles Convg = 0.2315D-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 -0.001118559 0.002823088 -0.000768153 2 6 0.001820685 -0.001631092 -0.000497519 3 6 -0.000929050 0.002950508 -0.000492375 4 6 -0.001637063 -0.001633818 0.002112280 5 6 0.002065475 -0.000046097 -0.001398059 6 6 -0.001826572 -0.001761237 0.001836503 7 1 -0.000061402 0.000252292 -0.000064078 8 1 0.001062082 0.000418034 -0.000922990 9 1 0.000808289 -0.001225249 0.000010667 10 1 -0.000027523 -0.000036909 -0.000129753 11 1 -0.000125446 -0.000162386 0.000171527 12 1 -0.000034992 -0.000085267 -0.000102277 13 1 -0.000069796 0.000246648 -0.000076293 14 1 0.000100121 0.000005577 0.000094341 15 1 0.000107590 0.000053936 0.000066866 16 1 -0.000133840 -0.000168030 0.000159313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002950508 RMS 0.001083602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002889420 RMS 0.000724569 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 0.01379 0.01667 0.01968 0.02882 Eigenvalues --- 0.03942 0.04142 0.05271 0.05290 0.06056 Eigenvalues --- 0.06188 0.06427 0.06614 0.06725 0.07134 Eigenvalues --- 0.07871 0.08189 0.08257 0.08308 0.08611 Eigenvalues --- 0.09848 0.09922 0.14724 0.14759 0.15647 Eigenvalues --- 0.15995 0.19187 0.32201 0.34444 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34509 0.34618 0.38046 0.39999 0.40079 Eigenvalues --- 0.41633 0.566121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00903 -0.00122 0.00000 A5 A6 A7 A8 A9 1 0.00480 -0.00480 -0.00888 0.01075 -0.00903 A10 A11 A12 A13 A14 1 -0.00973 0.01308 0.00122 0.00888 -0.01308 A15 A16 A17 A18 A19 1 0.00973 0.00903 -0.01075 -0.00122 0.00000 A20 A21 A22 A23 A24 1 0.00480 -0.00480 -0.00903 0.01075 0.00122 A25 A26 A27 A28 A29 1 0.00888 0.00973 -0.01308 -0.00888 0.01308 A30 D1 D2 D3 D4 1 -0.00973 -0.08464 -0.08356 -0.09075 -0.08966 D5 D6 D7 D8 D9 1 -0.09788 -0.08464 -0.09075 -0.09680 -0.08356 D10 D11 D12 D13 D14 1 -0.08966 0.20325 0.21039 0.20744 0.20744 D15 D16 D17 D18 D19 1 0.21458 0.21164 0.21039 0.21753 0.21458 D20 D21 D22 D23 D24 1 -0.09788 -0.09680 -0.09075 -0.08966 -0.08464 D25 D26 D27 D28 D29 1 -0.08356 -0.09075 -0.08464 -0.08966 -0.08356 D30 D31 D32 D33 D34 1 -0.09788 -0.09680 0.20325 0.21039 0.20744 D35 D36 D37 D38 D39 1 0.20744 0.21458 0.21164 0.21039 0.21753 D40 D41 D42 1 0.21458 -0.09788 -0.09680 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05219 0.00306 0.00000 0.00578 2 R2 0.00454 0.00000 0.00000 0.01379 3 R3 0.00340 0.00000 -0.00073 0.01667 4 R4 -0.05219 -0.00306 0.00000 0.01968 5 R5 0.00000 0.00000 -0.00001 0.02882 6 R6 0.58352 0.00000 0.00000 0.03942 7 R7 -0.00454 0.00000 0.00000 0.04142 8 R8 -0.00340 0.00000 0.00000 0.05271 9 R9 -0.05219 0.00306 0.00000 0.05290 10 R10 -0.00340 0.00000 0.00020 0.06056 11 R11 -0.00454 0.00000 0.00000 0.06188 12 R12 0.05219 -0.00306 0.00000 0.06427 13 R13 0.00000 0.00000 0.00000 0.06614 14 R14 0.00340 0.00000 0.00000 0.06725 15 R15 0.00454 0.00000 -0.00018 0.07134 16 R16 -0.58352 0.00000 0.00000 0.07871 17 A1 -0.04473 -0.01075 0.00000 0.08189 18 A2 -0.01579 0.00903 0.00000 0.08257 19 A3 -0.02146 -0.00122 0.00042 0.08308 20 A4 0.00000 0.00000 0.00000 0.08611 21 A5 -0.00778 0.00480 0.00000 0.09848 22 A6 0.00778 -0.00480 0.00021 0.09922 23 A7 -0.10997 -0.00888 0.00000 0.14724 24 A8 0.04473 0.01075 0.00000 0.14759 25 A9 0.01579 -0.00903 -0.00006 0.15647 26 A10 -0.04155 -0.00973 0.00000 0.15995 27 A11 -0.00025 0.01308 0.00000 0.19187 28 A12 0.02146 0.00122 0.00192 0.32201 29 A13 -0.10997 0.00888 0.00000 0.34444 30 A14 -0.00025 -0.01308 0.00000 0.34444 31 A15 -0.04155 0.00973 0.00000 0.34444 32 A16 0.01579 0.00903 0.00000 0.34444 33 A17 0.04473 -0.01075 0.00000 0.34451 34 A18 0.02146 -0.00122 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00778 0.00480 0.00011 0.34509 37 A21 -0.00778 -0.00480 0.00000 0.34618 38 A22 -0.01579 -0.00903 0.00000 0.38046 39 A23 -0.04473 0.01075 0.00000 0.39999 40 A24 -0.02146 0.00122 0.00240 0.40079 41 A25 0.10997 0.00888 0.00000 0.41633 42 A26 0.04155 0.00973 0.00599 0.56612 43 A27 0.00025 -0.01308 0.000001000.00000 44 A28 0.10997 -0.00888 0.000001000.00000 45 A29 0.00025 0.01308 0.000001000.00000 46 A30 0.04155 -0.00973 0.000001000.00000 47 D1 0.16468 -0.08464 0.000001000.00000 48 D2 0.16292 -0.08356 0.000001000.00000 49 D3 -0.00346 -0.09075 0.000001000.00000 50 D4 -0.00522 -0.08966 0.000001000.00000 51 D5 0.05688 -0.09788 0.000001000.00000 52 D6 0.16468 -0.08464 0.000001000.00000 53 D7 -0.00346 -0.09075 0.000001000.00000 54 D8 0.05512 -0.09680 0.000001000.00000 55 D9 0.16292 -0.08356 0.000001000.00000 56 D10 -0.00522 -0.08966 0.000001000.00000 57 D11 0.00000 0.20325 0.000001000.00000 58 D12 -0.00426 0.21039 0.000001000.00000 59 D13 0.01201 0.20744 0.000001000.00000 60 D14 -0.01201 0.20744 0.000001000.00000 61 D15 -0.01628 0.21458 0.000001000.00000 62 D16 0.00000 0.21164 0.000001000.00000 63 D17 0.00426 0.21039 0.000001000.00000 64 D18 0.00000 0.21753 0.000001000.00000 65 D19 0.01628 0.21458 0.000001000.00000 66 D20 -0.05688 -0.09788 0.000001000.00000 67 D21 -0.05512 -0.09680 0.000001000.00000 68 D22 0.00346 -0.09075 0.000001000.00000 69 D23 0.00522 -0.08966 0.000001000.00000 70 D24 -0.16468 -0.08464 0.000001000.00000 71 D25 -0.16292 -0.08356 0.000001000.00000 72 D26 0.00346 -0.09075 0.000001000.00000 73 D27 -0.16468 -0.08464 0.000001000.00000 74 D28 0.00522 -0.08966 0.000001000.00000 75 D29 -0.16292 -0.08356 0.000001000.00000 76 D30 0.05688 -0.09788 0.000001000.00000 77 D31 0.05512 -0.09680 0.000001000.00000 78 D32 0.00000 0.20325 0.000001000.00000 79 D33 -0.00426 0.21039 0.000001000.00000 80 D34 0.01201 0.20744 0.000001000.00000 81 D35 -0.01201 0.20744 0.000001000.00000 82 D36 -0.01628 0.21458 0.000001000.00000 83 D37 0.00000 0.21164 0.000001000.00000 84 D38 0.00426 0.21039 0.000001000.00000 85 D39 0.00000 0.21753 0.000001000.00000 86 D40 0.01628 0.21458 0.000001000.00000 87 D41 -0.05688 -0.09788 0.000001000.00000 88 D42 -0.05512 -0.09680 0.000001000.00000 RFO step: Lambda0=5.780625510D-03 Lambda=-1.24985905D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00584310 RMS(Int)= 0.00002369 Iteration 2 RMS(Cart)= 0.00002286 RMS(Int)= 0.00000523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61488 -0.00049 0.00000 0.00060 0.00060 2.61548 R2 2.02965 0.00009 0.00000 0.00037 0.00037 2.03002 R3 2.03050 0.00005 0.00000 0.00024 0.00023 2.03073 R4 2.61488 -0.00049 0.00000 0.00060 0.00060 2.61548 R5 2.03601 -0.00098 0.00000 -0.00068 -0.00068 2.03533 R6 3.98004 0.00289 0.00000 -0.00086 -0.00087 3.97918 R7 2.02965 0.00009 0.00000 0.00037 0.00037 2.03002 R8 2.03050 0.00005 0.00000 0.00024 0.00023 2.03073 R9 2.61488 -0.00049 0.00000 0.00060 0.00060 2.61548 R10 2.03050 0.00005 0.00000 0.00024 0.00023 2.03073 R11 2.02965 0.00009 0.00000 0.00037 0.00037 2.03002 R12 2.61488 -0.00049 0.00000 0.00060 0.00060 2.61548 R13 2.03601 -0.00098 0.00000 -0.00068 -0.00068 2.03533 R14 2.03050 0.00005 0.00000 0.00024 0.00023 2.03073 R15 2.02965 0.00009 0.00000 0.00037 0.00037 2.03002 R16 3.98004 0.00289 0.00000 -0.00086 -0.00087 3.97918 A1 2.08866 -0.00016 0.00000 -0.00143 -0.00143 2.08723 A2 2.06772 0.00014 0.00000 0.00103 0.00104 2.06876 A3 1.99907 0.00000 0.00000 -0.00103 -0.00105 1.99802 A4 2.10369 0.00235 0.00000 0.00555 0.00553 2.10922 A5 2.05383 -0.00113 0.00000 -0.00167 -0.00167 2.05217 A6 2.05383 -0.00113 0.00000 -0.00167 -0.00167 2.05217 A7 1.80852 -0.00018 0.00000 0.00166 0.00165 1.81017 A8 2.08866 -0.00016 0.00000 -0.00144 -0.00143 2.08723 A9 2.06772 0.00014 0.00000 0.00103 0.00104 2.06876 A10 1.75967 0.00074 0.00000 0.00158 0.00159 1.76126 A11 1.61230 -0.00050 0.00000 -0.00055 -0.00054 1.61176 A12 1.99907 0.00000 0.00000 -0.00103 -0.00105 1.99802 A13 1.80852 -0.00018 0.00000 0.00166 0.00165 1.81017 A14 1.61230 -0.00050 0.00000 -0.00055 -0.00054 1.61176 A15 1.75967 0.00074 0.00000 0.00158 0.00159 1.76126 A16 2.06772 0.00014 0.00000 0.00103 0.00104 2.06876 A17 2.08866 -0.00016 0.00000 -0.00143 -0.00143 2.08723 A18 1.99907 0.00000 0.00000 -0.00103 -0.00105 1.99802 A19 2.10369 0.00235 0.00000 0.00555 0.00553 2.10922 A20 2.05383 -0.00113 0.00000 -0.00167 -0.00167 2.05217 A21 2.05383 -0.00113 0.00000 -0.00167 -0.00167 2.05217 A22 2.06772 0.00014 0.00000 0.00103 0.00104 2.06876 A23 2.08866 -0.00016 0.00000 -0.00144 -0.00143 2.08723 A24 1.99907 0.00000 0.00000 -0.00103 -0.00105 1.99802 A25 1.80852 -0.00018 0.00000 0.00166 0.00165 1.81017 A26 1.75967 0.00074 0.00000 0.00158 0.00159 1.76126 A27 1.61230 -0.00050 0.00000 -0.00055 -0.00054 1.61176 A28 1.80852 -0.00018 0.00000 0.00166 0.00165 1.81017 A29 1.61230 -0.00050 0.00000 -0.00055 -0.00054 1.61176 A30 1.75967 0.00074 0.00000 0.00158 0.00159 1.76126 D1 3.07217 -0.00018 0.00000 -0.00397 -0.00397 3.06820 D2 0.33775 -0.00014 0.00000 -0.00952 -0.00953 0.32822 D3 -0.61907 -0.00024 0.00000 -0.00712 -0.00713 -0.62620 D4 2.92969 -0.00020 0.00000 -0.01267 -0.01268 2.91701 D5 -1.13269 0.00090 0.00000 0.00643 0.00643 -1.12626 D6 -3.07217 0.00018 0.00000 0.00397 0.00397 -3.06820 D7 0.61907 0.00024 0.00000 0.00713 0.00713 0.62620 D8 1.60174 0.00086 0.00000 0.01199 0.01198 1.61372 D9 -0.33775 0.00014 0.00000 0.00953 0.00953 -0.32822 D10 -2.92969 0.00020 0.00000 0.01268 0.01268 -2.91701 D11 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D12 2.09556 -0.00004 0.00000 0.00121 0.00123 2.09679 D13 -2.17110 -0.00006 0.00000 0.00024 0.00025 -2.17085 D14 2.17110 0.00006 0.00000 -0.00026 -0.00025 2.17085 D15 -2.01653 0.00002 0.00000 0.00096 0.00099 -2.01554 D16 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D17 -2.09556 0.00004 0.00000 -0.00123 -0.00123 -2.09679 D18 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D19 2.01653 -0.00002 0.00000 -0.00098 -0.00099 2.01554 D20 1.13269 -0.00090 0.00000 -0.00642 -0.00643 1.12626 D21 -1.60174 -0.00086 0.00000 -0.01198 -0.01198 -1.61372 D22 -0.61907 -0.00024 0.00000 -0.00712 -0.00713 -0.62620 D23 2.92969 -0.00020 0.00000 -0.01267 -0.01268 2.91701 D24 3.07217 -0.00018 0.00000 -0.00397 -0.00397 3.06820 D25 0.33775 -0.00014 0.00000 -0.00952 -0.00953 0.32822 D26 0.61907 0.00024 0.00000 0.00713 0.00713 0.62620 D27 -3.07217 0.00018 0.00000 0.00397 0.00397 -3.06820 D28 -2.92969 0.00020 0.00000 0.01268 0.01268 -2.91701 D29 -0.33775 0.00014 0.00000 0.00953 0.00953 -0.32822 D30 1.13269 -0.00090 0.00000 -0.00642 -0.00643 1.12626 D31 -1.60174 -0.00086 0.00000 -0.01198 -0.01198 -1.61372 D32 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D33 -2.09556 0.00004 0.00000 -0.00123 -0.00123 -2.09679 D34 2.17110 0.00006 0.00000 -0.00026 -0.00025 2.17085 D35 -2.17110 -0.00006 0.00000 0.00024 0.00025 -2.17085 D36 2.01653 -0.00002 0.00000 -0.00098 -0.00099 2.01554 D37 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D38 2.09556 -0.00004 0.00000 0.00121 0.00123 2.09679 D39 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D40 -2.01653 0.00002 0.00000 0.00096 0.00099 -2.01554 D41 -1.13269 0.00090 0.00000 0.00643 0.00643 -1.12626 D42 1.60174 0.00086 0.00000 0.01199 0.01198 1.61372 Item Value Threshold Converged? Maximum Force 0.002889 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.026442 0.001800 NO RMS Displacement 0.005842 0.001200 NO Predicted change in Energy=-6.267413D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086646 -0.594275 0.240935 2 6 0 0.092073 0.333538 1.252283 3 6 0 1.187554 0.262451 2.095176 4 6 0 0.907314 -1.552081 3.126130 5 6 0 -0.275512 -2.046542 2.604562 6 6 0 -0.366886 -2.408807 1.271890 7 1 0 -0.977761 -0.560973 -0.358064 8 1 0 -0.779640 0.855003 1.610372 9 1 0 -1.189286 -1.797427 3.117391 10 1 0 0.488690 -2.858728 0.802468 11 1 0 -1.312134 -2.726010 0.872036 12 1 0 0.780645 -0.968342 -0.271585 13 1 0 1.271525 0.951364 2.915140 14 1 0 2.127706 -0.062627 1.688684 15 1 0 1.835751 -1.953014 2.762736 16 1 0 0.937152 -1.213673 4.145240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384052 0.000000 3 C 2.407441 1.384052 0.000000 4 C 3.198390 2.780555 2.105689 0.000000 5 C 2.780555 2.761985 2.780555 1.384052 0.000000 6 C 2.105689 2.780555 3.198390 2.407441 1.384052 7 H 1.074241 2.130237 3.374167 4.083554 3.387805 8 H 2.110925 1.077050 2.110925 3.307172 3.108299 9 H 3.307172 3.108299 3.307172 2.110925 1.077050 10 H 2.402932 3.248108 3.449821 2.698514 2.119244 11 H 2.538583 3.387805 4.083554 3.374167 2.130237 12 H 1.074615 2.119244 2.698514 3.449821 3.248108 13 H 3.374167 2.130237 1.074241 2.538583 3.387805 14 H 2.698514 2.119244 1.074615 2.402932 3.248108 15 H 3.449821 3.248108 2.402932 1.074615 2.119244 16 H 4.083554 3.387805 2.538583 1.074241 2.130237 6 7 8 9 10 6 C 0.000000 7 H 2.538583 0.000000 8 H 3.307172 2.432896 0.000000 9 H 2.110925 3.694908 3.078035 0.000000 10 H 1.074615 2.962599 4.006641 3.049727 0.000000 11 H 1.074241 2.512436 3.694908 2.432896 1.807047 12 H 2.402932 1.807047 3.049727 4.006641 2.193716 13 H 4.083554 4.249743 2.432896 3.694908 4.426400 14 H 3.449821 3.752526 3.049727 4.006641 3.360049 15 H 2.698514 4.426400 4.006641 3.049727 2.545102 16 H 3.374167 4.936867 3.694908 2.432896 3.752526 11 12 13 14 15 11 H 0.000000 12 H 2.962599 0.000000 13 H 4.936867 3.752526 0.000000 14 H 4.426400 2.545102 1.807047 0.000000 15 H 3.752526 3.360049 2.962599 2.193716 0.000000 16 H 4.249743 4.426400 2.512436 2.962599 1.807047 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 1.203721 1.052845 0.180185 2 6 0 0.000000 1.380993 -0.418962 3 6 0 -1.203721 1.052845 0.180185 4 6 0 -1.203721 -1.052845 0.180185 5 6 0 0.000000 -1.380993 -0.418962 6 6 0 1.203721 -1.052845 0.180185 7 1 0 2.124871 1.256218 -0.333736 8 1 0 0.000000 1.539018 -1.484356 9 1 0 0.000000 -1.539018 -1.484356 10 1 0 1.272551 -1.096858 1.251690 11 1 0 2.124871 -1.256218 -0.333736 12 1 0 1.272551 1.096858 1.251690 13 1 0 -2.124871 1.256218 -0.333736 14 1 0 -1.272551 1.096858 1.251690 15 1 0 -1.272551 -1.096858 1.251690 16 1 0 -2.124871 -1.256218 -0.333736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5427175 3.8304940 2.4152657 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 229.6555669875 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) = -231.602554218 A.U. after 9 cycles Convg = 0.4271D-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 -0.000491302 0.002929539 -0.000629360 2 6 0.001503186 -0.001225255 -0.000466850 3 6 -0.000806483 0.002717623 -0.001088017 4 6 -0.001543045 -0.002051556 0.001621666 5 6 0.001670133 -0.000144285 -0.001081020 6 6 -0.001227864 -0.001839640 0.002080324 7 1 0.000050256 0.000298326 0.000002263 8 1 0.000648084 0.000143794 -0.000511789 9 1 0.000525447 -0.000650267 -0.000060631 10 1 0.000015772 0.000201703 -0.000106282 11 1 -0.000019656 -0.000154350 0.000259458 12 1 -0.000044902 -0.000191156 0.000116927 13 1 -0.000092126 0.000202593 -0.000204934 14 1 -0.000043068 -0.000189923 0.000119596 15 1 0.000017606 0.000202936 -0.000103613 16 1 -0.000162038 -0.000250083 0.000052261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002929539 RMS 0.000987595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002718689 RMS 0.000586638 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 0.01375 0.01719 0.01961 0.03140 Eigenvalues --- 0.03943 0.04130 0.05275 0.05282 0.06021 Eigenvalues --- 0.06188 0.06424 0.06625 0.06727 0.07114 Eigenvalues --- 0.07867 0.08194 0.08241 0.08264 0.08622 Eigenvalues --- 0.09864 0.09923 0.14767 0.14801 0.15855 Eigenvalues --- 0.16014 0.19232 0.31567 0.34444 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34512 0.34618 0.38047 0.39627 0.40022 Eigenvalues --- 0.41630 0.525841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00901 -0.00120 0.00000 A5 A6 A7 A8 A9 1 0.00471 -0.00471 -0.00875 0.01069 -0.00901 A10 A11 A12 A13 A14 1 -0.00973 0.01306 0.00120 0.00875 -0.01306 A15 A16 A17 A18 A19 1 0.00973 0.00901 -0.01069 -0.00120 0.00000 A20 A21 A22 A23 A24 1 0.00471 -0.00471 -0.00901 0.01069 0.00120 A25 A26 A27 A28 A29 1 0.00875 0.00973 -0.01306 -0.00875 0.01306 A30 D1 D2 D3 D4 1 -0.00973 -0.08475 -0.08370 -0.09070 -0.08966 D5 D6 D7 D8 D9 1 -0.09788 -0.08475 -0.09070 -0.09684 -0.08370 D10 D11 D12 D13 D14 1 -0.08966 0.20330 0.21039 0.20744 0.20744 D15 D16 D17 D18 D19 1 0.21453 0.21159 0.21039 0.21748 0.21453 D20 D21 D22 D23 D24 1 -0.09788 -0.09684 -0.09070 -0.08966 -0.08475 D25 D26 D27 D28 D29 1 -0.08370 -0.09070 -0.08475 -0.08966 -0.08370 D30 D31 D32 D33 D34 1 -0.09788 -0.09684 0.20330 0.21039 0.20744 D35 D36 D37 D38 D39 1 0.20744 0.21453 0.21159 0.21039 0.21748 D40 D41 D42 1 0.21453 -0.09788 -0.09684 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05212 0.00303 0.00000 0.00578 2 R2 0.00454 0.00000 0.00000 0.01375 3 R3 0.00340 0.00000 0.00134 0.01719 4 R4 -0.05212 -0.00303 0.00000 0.01961 5 R5 0.00000 0.00000 -0.00040 0.03140 6 R6 0.58384 0.00000 0.00000 0.03943 7 R7 -0.00454 0.00000 0.00000 0.04130 8 R8 -0.00340 0.00000 0.00000 0.05275 9 R9 -0.05212 0.00303 0.00000 0.05282 10 R10 -0.00340 0.00000 0.00018 0.06021 11 R11 -0.00454 0.00000 0.00000 0.06188 12 R12 0.05212 -0.00303 0.00000 0.06424 13 R13 0.00000 0.00000 0.00000 0.06625 14 R14 0.00340 0.00000 0.00000 0.06727 15 R15 0.00454 0.00000 -0.00015 0.07114 16 R16 -0.58384 0.00000 0.00000 0.07867 17 A1 -0.04500 -0.01069 0.00000 0.08194 18 A2 -0.01592 0.00901 0.00036 0.08241 19 A3 -0.02152 -0.00120 0.00000 0.08264 20 A4 0.00000 0.00000 0.00000 0.08622 21 A5 -0.00765 0.00471 0.00000 0.09864 22 A6 0.00765 -0.00471 0.00031 0.09923 23 A7 -0.11003 -0.00875 0.00000 0.14767 24 A8 0.04500 0.01069 0.00000 0.14801 25 A9 0.01592 -0.00901 -0.00089 0.15855 26 A10 -0.04191 -0.00973 0.00000 0.16014 27 A11 0.00015 0.01306 0.00000 0.19232 28 A12 0.02152 0.00120 0.00163 0.31567 29 A13 -0.11003 0.00875 0.00000 0.34444 30 A14 0.00015 -0.01306 0.00000 0.34444 31 A15 -0.04191 0.00973 0.00000 0.34444 32 A16 0.01592 0.00901 0.00000 0.34444 33 A17 0.04500 -0.01069 0.00000 0.34451 34 A18 0.02152 -0.00120 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00765 0.00471 -0.00008 0.34512 37 A21 -0.00765 -0.00471 0.00000 0.34618 38 A22 -0.01592 -0.00901 0.00000 0.38047 39 A23 -0.04500 0.01069 -0.00115 0.39627 40 A24 -0.02152 0.00120 0.00000 0.40022 41 A25 0.11003 0.00875 0.00000 0.41630 42 A26 0.04191 0.00973 0.00482 0.52584 43 A27 -0.00015 -0.01306 0.000001000.00000 44 A28 0.11003 -0.00875 0.000001000.00000 45 A29 -0.00015 0.01306 0.000001000.00000 46 A30 0.04191 -0.00973 0.000001000.00000 47 D1 0.16441 -0.08475 0.000001000.00000 48 D2 0.16271 -0.08370 0.000001000.00000 49 D3 -0.00366 -0.09070 0.000001000.00000 50 D4 -0.00536 -0.08966 0.000001000.00000 51 D5 0.05637 -0.09788 0.000001000.00000 52 D6 0.16441 -0.08475 0.000001000.00000 53 D7 -0.00366 -0.09070 0.000001000.00000 54 D8 0.05467 -0.09684 0.000001000.00000 55 D9 0.16271 -0.08370 0.000001000.00000 56 D10 -0.00536 -0.08966 0.000001000.00000 57 D11 0.00000 0.20330 0.000001000.00000 58 D12 -0.00410 0.21039 0.000001000.00000 59 D13 0.01230 0.20744 0.000001000.00000 60 D14 -0.01230 0.20744 0.000001000.00000 61 D15 -0.01639 0.21453 0.000001000.00000 62 D16 0.00000 0.21159 0.000001000.00000 63 D17 0.00410 0.21039 0.000001000.00000 64 D18 0.00000 0.21748 0.000001000.00000 65 D19 0.01639 0.21453 0.000001000.00000 66 D20 -0.05637 -0.09788 0.000001000.00000 67 D21 -0.05467 -0.09684 0.000001000.00000 68 D22 0.00366 -0.09070 0.000001000.00000 69 D23 0.00536 -0.08966 0.000001000.00000 70 D24 -0.16441 -0.08475 0.000001000.00000 71 D25 -0.16271 -0.08370 0.000001000.00000 72 D26 0.00366 -0.09070 0.000001000.00000 73 D27 -0.16441 -0.08475 0.000001000.00000 74 D28 0.00536 -0.08966 0.000001000.00000 75 D29 -0.16271 -0.08370 0.000001000.00000 76 D30 0.05637 -0.09788 0.000001000.00000 77 D31 0.05467 -0.09684 0.000001000.00000 78 D32 0.00000 0.20330 0.000001000.00000 79 D33 -0.00410 0.21039 0.000001000.00000 80 D34 0.01230 0.20744 0.000001000.00000 81 D35 -0.01230 0.20744 0.000001000.00000 82 D36 -0.01639 0.21453 0.000001000.00000 83 D37 0.00000 0.21159 0.000001000.00000 84 D38 0.00410 0.21039 0.000001000.00000 85 D39 0.00000 0.21748 0.000001000.00000 86 D40 0.01639 0.21453 0.000001000.00000 87 D41 -0.05637 -0.09788 0.000001000.00000 88 D42 -0.05467 -0.09684 0.000001000.00000 RFO step: Lambda0=5.778629293D-03 Lambda=-1.72298202D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00974892 RMS(Int)= 0.00006779 Iteration 2 RMS(Cart)= 0.00006321 RMS(Int)= 0.00000929 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61548 -0.00096 0.00000 -0.00211 -0.00216 2.61332 R2 2.03002 -0.00003 0.00000 -0.00016 -0.00016 2.02987 R3 2.03073 -0.00003 0.00000 -0.00009 0.00032 2.03105 R4 2.61548 -0.00096 0.00000 -0.00212 -0.00216 2.61332 R5 2.03533 -0.00063 0.00000 0.00023 0.00023 2.03556 R6 3.97918 0.00272 0.00000 0.01215 0.01221 3.99139 R7 2.03002 -0.00003 0.00000 -0.00016 -0.00016 2.02987 R8 2.03073 -0.00003 0.00000 -0.00009 0.00032 2.03105 R9 2.61548 -0.00096 0.00000 -0.00211 -0.00216 2.61332 R10 2.03073 -0.00003 0.00000 -0.00009 0.00032 2.03105 R11 2.03002 -0.00003 0.00000 -0.00016 -0.00016 2.02987 R12 2.61548 -0.00096 0.00000 -0.00212 -0.00216 2.61332 R13 2.03533 -0.00063 0.00000 0.00023 0.00023 2.03556 R14 2.03073 -0.00003 0.00000 -0.00009 0.00032 2.03105 R15 2.03002 -0.00003 0.00000 -0.00016 -0.00016 2.02987 R16 3.97918 0.00272 0.00000 0.01215 0.01221 3.99139 A1 2.08723 -0.00018 0.00000 -0.00308 -0.00309 2.08414 A2 2.06876 0.00011 0.00000 0.00273 0.00249 2.07125 A3 1.99802 0.00006 0.00000 -0.00025 0.00011 1.99813 A4 2.10922 0.00133 0.00000 0.00327 0.00339 2.11261 A5 2.05217 -0.00065 0.00000 0.00082 0.00071 2.05288 A6 2.05217 -0.00065 0.00000 0.00081 0.00071 2.05288 A7 1.81017 -0.00003 0.00000 0.00305 0.00304 1.81321 A8 2.08723 -0.00018 0.00000 -0.00306 -0.00309 2.08414 A9 2.06876 0.00011 0.00000 0.00271 0.00249 2.07125 A10 1.76126 0.00057 0.00000 0.00131 0.00126 1.76253 A11 1.61176 -0.00051 0.00000 -0.00322 -0.00335 1.60841 A12 1.99802 0.00006 0.00000 -0.00025 0.00011 1.99813 A13 1.81017 -0.00003 0.00000 0.00307 0.00304 1.81321 A14 1.61176 -0.00051 0.00000 -0.00325 -0.00335 1.60841 A15 1.76126 0.00057 0.00000 0.00133 0.00126 1.76253 A16 2.06876 0.00011 0.00000 0.00273 0.00249 2.07125 A17 2.08723 -0.00018 0.00000 -0.00308 -0.00309 2.08414 A18 1.99802 0.00006 0.00000 -0.00025 0.00011 1.99813 A19 2.10922 0.00133 0.00000 0.00327 0.00339 2.11261 A20 2.05217 -0.00065 0.00000 0.00082 0.00071 2.05288 A21 2.05217 -0.00065 0.00000 0.00081 0.00071 2.05288 A22 2.06876 0.00011 0.00000 0.00271 0.00249 2.07125 A23 2.08723 -0.00018 0.00000 -0.00306 -0.00309 2.08414 A24 1.99802 0.00006 0.00000 -0.00025 0.00011 1.99813 A25 1.81017 -0.00003 0.00000 0.00307 0.00304 1.81321 A26 1.76126 0.00057 0.00000 0.00133 0.00126 1.76253 A27 1.61176 -0.00051 0.00000 -0.00325 -0.00335 1.60841 A28 1.81017 -0.00003 0.00000 0.00305 0.00304 1.81321 A29 1.61176 -0.00051 0.00000 -0.00322 -0.00335 1.60841 A30 1.76126 0.00057 0.00000 0.00131 0.00126 1.76253 D1 3.06820 -0.00007 0.00000 -0.00593 -0.00600 3.06220 D2 0.32822 -0.00001 0.00000 -0.01960 -0.01962 0.30860 D3 -0.62620 -0.00008 0.00000 -0.00718 -0.00691 -0.63311 D4 2.91701 -0.00001 0.00000 -0.02085 -0.02053 2.89648 D5 -1.12626 0.00067 0.00000 0.00803 0.00821 -1.11805 D6 -3.06820 0.00007 0.00000 0.00573 0.00600 -3.06220 D7 0.62620 0.00008 0.00000 0.00696 0.00691 0.63311 D8 1.61372 0.00061 0.00000 0.02170 0.02183 1.63555 D9 -0.32822 0.00001 0.00000 0.01940 0.01962 -0.30860 D10 -2.91701 0.00001 0.00000 0.02063 0.02053 -2.89648 D11 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 D12 2.09679 -0.00005 0.00000 0.00268 0.00215 2.09894 D13 -2.17085 -0.00003 0.00000 0.00185 0.00166 -2.16920 D14 2.17085 0.00003 0.00000 -0.00136 -0.00166 2.16920 D15 -2.01554 -0.00002 0.00000 0.00108 0.00049 -2.01505 D16 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 D17 -2.09679 0.00005 0.00000 -0.00219 -0.00215 -2.09894 D18 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 D19 2.01554 0.00002 0.00000 -0.00058 -0.00049 2.01505 D20 1.12626 -0.00067 0.00000 -0.00826 -0.00821 1.11805 D21 -1.61372 -0.00061 0.00000 -0.02193 -0.02183 -1.63555 D22 -0.62620 -0.00008 0.00000 -0.00718 -0.00691 -0.63311 D23 2.91701 -0.00001 0.00000 -0.02085 -0.02053 2.89648 D24 3.06820 -0.00007 0.00000 -0.00593 -0.00600 3.06220 D25 0.32822 -0.00001 0.00000 -0.01960 -0.01962 0.30860 D26 0.62620 0.00008 0.00000 0.00696 0.00691 0.63311 D27 -3.06820 0.00007 0.00000 0.00573 0.00600 -3.06220 D28 -2.91701 0.00001 0.00000 0.02063 0.02053 -2.89648 D29 -0.32822 0.00001 0.00000 0.01940 0.01962 -0.30860 D30 1.12626 -0.00067 0.00000 -0.00826 -0.00821 1.11805 D31 -1.61372 -0.00061 0.00000 -0.02193 -0.02183 -1.63555 D32 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 D33 -2.09679 0.00005 0.00000 -0.00219 -0.00215 -2.09894 D34 2.17085 0.00003 0.00000 -0.00136 -0.00166 2.16920 D35 -2.17085 -0.00003 0.00000 0.00185 0.00166 -2.16920 D36 2.01554 0.00002 0.00000 -0.00058 -0.00049 2.01505 D37 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 D38 2.09679 -0.00005 0.00000 0.00268 0.00215 2.09894 D39 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 D40 -2.01554 -0.00002 0.00000 0.00108 0.00049 -2.01505 D41 -1.12626 0.00067 0.00000 0.00803 0.00821 -1.11805 D42 1.61372 0.00061 0.00000 0.02170 0.02183 1.63555 Item Value Threshold Converged? Maximum Force 0.002719 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.052326 0.001800 NO RMS Displacement 0.009750 0.001200 NO Predicted change in Energy=-8.648528D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086797 -0.591333 0.239473 2 6 0 0.096772 0.337982 1.247000 3 6 0 1.187572 0.265506 2.093958 4 6 0 0.906472 -1.554595 3.128077 5 6 0 -0.272686 -2.054233 2.606174 6 6 0 -0.367897 -2.411433 1.273591 7 1 0 -0.979977 -0.554219 -0.356067 8 1 0 -0.769241 0.877031 1.593049 9 1 0 -1.186566 -1.825116 3.128316 10 1 0 0.484899 -2.860363 0.797815 11 1 0 -1.315560 -2.727094 0.878485 12 1 0 0.776757 -0.970605 -0.275880 13 1 0 1.266379 0.956148 2.912872 14 1 0 2.130351 -0.060498 1.693895 15 1 0 1.838493 -1.950257 2.767591 16 1 0 0.930796 -1.216727 4.147425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382908 0.000000 3 C 2.407759 1.382908 0.000000 4 C 3.202888 2.788531 2.112152 0.000000 5 C 2.788531 2.776066 2.788531 1.382908 0.000000 6 C 2.112152 2.788531 3.202888 2.407759 1.382908 7 H 1.074158 2.127260 3.372365 4.086404 3.394875 8 H 2.110448 1.077174 2.110448 3.328232 3.140907 9 H 3.328232 3.140907 3.328232 2.110448 1.077174 10 H 2.405636 3.252971 3.456124 2.704233 2.119892 11 H 2.545520 3.394875 4.086404 3.372365 2.127260 12 H 1.074784 2.119892 2.704233 3.456124 3.252971 13 H 3.372365 2.127260 1.074158 2.545520 3.394875 14 H 2.704233 2.119892 1.074784 2.405636 3.252971 15 H 3.456124 3.252971 2.405636 1.074784 2.119892 16 H 4.086404 3.394875 2.545520 1.074158 2.127260 6 7 8 9 10 6 C 0.000000 7 H 2.545520 0.000000 8 H 3.328232 2.427332 0.000000 9 H 2.110448 3.714671 3.135730 0.000000 10 H 1.074784 2.965739 4.021614 3.049060 0.000000 11 H 1.074158 2.521532 3.714671 2.427332 1.807186 12 H 2.405636 1.807186 3.049060 4.021614 2.192987 13 H 4.086404 4.244206 2.427332 3.714671 4.432824 14 H 3.456124 3.757692 3.049060 4.021614 3.368934 15 H 2.704233 4.432824 4.021614 3.049060 2.557445 16 H 3.372365 4.936741 3.714671 2.427332 3.757692 11 12 13 14 15 11 H 0.000000 12 H 2.965739 0.000000 13 H 4.936741 3.757692 0.000000 14 H 4.432824 2.557445 1.807186 0.000000 15 H 3.757692 3.368934 2.965739 2.192987 0.000000 16 H 4.244206 4.432824 2.521532 2.965739 1.807186 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 1.203880 1.056076 0.178894 2 6 0 0.000000 1.388033 -0.415170 3 6 0 -1.203880 1.056076 0.178894 4 6 0 -1.203880 -1.056076 0.178894 5 6 0 0.000000 -1.388033 -0.415170 6 6 0 1.203880 -1.056076 0.178894 7 1 0 2.122103 1.260766 -0.339549 8 1 0 0.000000 1.567865 -1.477226 9 1 0 0.000000 -1.567865 -1.477226 10 1 0 1.278723 -1.096493 1.250308 11 1 0 2.122103 -1.260766 -0.339549 12 1 0 1.278723 1.096493 1.250308 13 1 0 -2.122103 1.260766 -0.339549 14 1 0 -1.278723 1.096493 1.250308 15 1 0 -1.278723 -1.096493 1.250308 16 1 0 -2.122103 -1.260766 -0.339549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5469751 3.8051164 2.4031718 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 229.4120395635 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) = -231.602649868 A.U. after 9 cycles Convg = 0.5199D-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 -0.000612477 0.002017545 -0.001461489 2 6 0.000554935 -0.000834259 0.000004116 3 6 0.000162225 0.002538426 -0.000334128 4 6 -0.000469303 -0.001550670 0.001989156 5 6 0.000727167 0.000280930 -0.000629496 6 6 -0.001244005 -0.002071552 0.000861794 7 1 0.000100214 0.000170221 -0.000298012 8 1 0.000454523 -0.000673794 -0.000001023 9 1 0.000592836 0.000221775 -0.000509854 10 1 -0.000007033 0.000607510 -0.000077985 11 1 0.000018784 -0.000357035 0.000001557 12 1 -0.000156291 -0.000358926 0.000471110 13 1 0.000222917 0.000252721 -0.000119453 14 1 -0.000317619 -0.000467397 0.000236343 15 1 -0.000168361 0.000499039 -0.000312753 16 1 0.000141487 -0.000274534 0.000180116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002538426 RMS 0.000812243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001535432 RMS 0.000427025 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 0.01368 0.01558 0.01948 0.03350 Eigenvalues --- 0.03943 0.04120 0.05271 0.05272 0.06081 Eigenvalues --- 0.06192 0.06417 0.06637 0.06724 0.07084 Eigenvalues --- 0.07859 0.08153 0.08208 0.08282 0.08644 Eigenvalues --- 0.09888 0.09897 0.14845 0.14875 0.15655 Eigenvalues --- 0.16050 0.19265 0.30799 0.34444 0.34444 Eigenvalues --- 0.34444 0.34450 0.34451 0.34451 0.34451 Eigenvalues --- 0.34512 0.34618 0.38079 0.39223 0.40048 Eigenvalues --- 0.41621 0.492521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.01052 0.00891 -0.00117 0.00000 A5 A6 A7 A8 A9 1 0.00454 -0.00454 -0.00859 0.01052 -0.00891 A10 A11 A12 A13 A14 1 -0.00973 0.01305 0.00117 0.00859 -0.01305 A15 A16 A17 A18 A19 1 0.00973 0.00891 -0.01052 -0.00117 0.00000 A20 A21 A22 A23 A24 1 0.00454 -0.00454 -0.00891 0.01052 0.00117 A25 A26 A27 A28 A29 1 0.00859 0.00973 -0.01305 -0.00859 0.01305 A30 D1 D2 D3 D4 1 -0.00973 -0.08454 -0.08357 -0.09031 -0.08934 D5 D6 D7 D8 D9 1 -0.09758 -0.08454 -0.09031 -0.09661 -0.08357 D10 D11 D12 D13 D14 1 -0.08934 0.20368 0.21060 0.20766 0.20766 D15 D16 D17 D18 D19 1 0.21458 0.21164 0.21060 0.21752 0.21458 D20 D21 D22 D23 D24 1 -0.09758 -0.09661 -0.09031 -0.08934 -0.08454 D25 D26 D27 D28 D29 1 -0.08357 -0.09031 -0.08454 -0.08934 -0.08357 D30 D31 D32 D33 D34 1 -0.09758 -0.09661 0.20368 0.21060 0.20766 D35 D36 D37 D38 D39 1 0.20766 0.21458 0.21164 0.21060 0.21752 D40 D41 D42 1 0.21458 -0.09758 -0.09661 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05207 0.00298 0.00000 0.00575 2 R2 0.00454 0.00000 0.00000 0.01368 3 R3 0.00340 0.00000 -0.00058 0.01558 4 R4 -0.05207 -0.00298 0.00000 0.01948 5 R5 0.00000 0.00000 0.00046 0.03350 6 R6 0.58408 0.00000 0.00000 0.03943 7 R7 -0.00454 0.00000 0.00000 0.04120 8 R8 -0.00340 0.00000 0.00000 0.05271 9 R9 -0.05207 0.00298 0.00000 0.05272 10 R10 -0.00340 0.00000 -0.00037 0.06081 11 R11 -0.00454 0.00000 0.00000 0.06192 12 R12 0.05207 -0.00298 0.00000 0.06417 13 R13 0.00000 0.00000 0.00000 0.06637 14 R14 0.00340 0.00000 0.00000 0.06724 15 R15 0.00454 0.00000 -0.00018 0.07084 16 R16 -0.58408 0.00000 0.00000 0.07859 17 A1 -0.04524 -0.01052 0.00043 0.08153 18 A2 -0.01591 0.00891 0.00000 0.08208 19 A3 -0.02147 -0.00117 0.00000 0.08282 20 A4 0.00000 0.00000 0.00000 0.08644 21 A5 -0.00761 0.00454 0.00000 0.09888 22 A6 0.00761 -0.00454 -0.00002 0.09897 23 A7 -0.11019 -0.00859 0.00000 0.14845 24 A8 0.04524 0.01052 0.00000 0.14875 25 A9 0.01591 -0.00891 0.00032 0.15655 26 A10 -0.04229 -0.00973 0.00000 0.16050 27 A11 0.00059 0.01305 0.00000 0.19265 28 A12 0.02147 0.00117 0.00188 0.30799 29 A13 -0.11019 0.00859 0.00000 0.34444 30 A14 0.00059 -0.01305 0.00000 0.34444 31 A15 -0.04229 0.00973 0.00000 0.34444 32 A16 0.01591 0.00891 -0.00047 0.34450 33 A17 0.04524 -0.01052 0.00000 0.34451 34 A18 0.02147 -0.00117 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00761 0.00454 -0.00016 0.34512 37 A21 -0.00761 -0.00454 0.00000 0.34618 38 A22 -0.01591 -0.00891 0.00000 0.38079 39 A23 -0.04524 0.01052 -0.00256 0.39223 40 A24 -0.02147 0.00117 0.00000 0.40048 41 A25 0.11019 0.00859 0.00000 0.41621 42 A26 0.04229 0.00973 -0.00217 0.49252 43 A27 -0.00059 -0.01305 0.000001000.00000 44 A28 0.11019 -0.00859 0.000001000.00000 45 A29 -0.00059 0.01305 0.000001000.00000 46 A30 0.04229 -0.00973 0.000001000.00000 47 D1 0.16412 -0.08454 0.000001000.00000 48 D2 0.16250 -0.08357 0.000001000.00000 49 D3 -0.00392 -0.09031 0.000001000.00000 50 D4 -0.00555 -0.08934 0.000001000.00000 51 D5 0.05601 -0.09758 0.000001000.00000 52 D6 0.16412 -0.08454 0.000001000.00000 53 D7 -0.00392 -0.09031 0.000001000.00000 54 D8 0.05438 -0.09661 0.000001000.00000 55 D9 0.16250 -0.08357 0.000001000.00000 56 D10 -0.00555 -0.08934 0.000001000.00000 57 D11 0.00000 0.20368 0.000001000.00000 58 D12 -0.00385 0.21060 0.000001000.00000 59 D13 0.01267 0.20766 0.000001000.00000 60 D14 -0.01267 0.20766 0.000001000.00000 61 D15 -0.01652 0.21458 0.000001000.00000 62 D16 0.00000 0.21164 0.000001000.00000 63 D17 0.00385 0.21060 0.000001000.00000 64 D18 0.00000 0.21752 0.000001000.00000 65 D19 0.01652 0.21458 0.000001000.00000 66 D20 -0.05601 -0.09758 0.000001000.00000 67 D21 -0.05438 -0.09661 0.000001000.00000 68 D22 0.00392 -0.09031 0.000001000.00000 69 D23 0.00555 -0.08934 0.000001000.00000 70 D24 -0.16412 -0.08454 0.000001000.00000 71 D25 -0.16250 -0.08357 0.000001000.00000 72 D26 0.00392 -0.09031 0.000001000.00000 73 D27 -0.16412 -0.08454 0.000001000.00000 74 D28 0.00555 -0.08934 0.000001000.00000 75 D29 -0.16250 -0.08357 0.000001000.00000 76 D30 0.05601 -0.09758 0.000001000.00000 77 D31 0.05438 -0.09661 0.000001000.00000 78 D32 0.00000 0.20368 0.000001000.00000 79 D33 -0.00385 0.21060 0.000001000.00000 80 D34 0.01267 0.20766 0.000001000.00000 81 D35 -0.01267 0.20766 0.000001000.00000 82 D36 -0.01652 0.21458 0.000001000.00000 83 D37 0.00000 0.21164 0.000001000.00000 84 D38 0.00385 0.21060 0.000001000.00000 85 D39 0.00000 0.21752 0.000001000.00000 86 D40 0.01652 0.21458 0.000001000.00000 87 D41 -0.05601 -0.09758 0.000001000.00000 88 D42 -0.05438 -0.09661 0.000001000.00000 RFO step: Lambda0=5.752935289D-03 Lambda=-7.20897602D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00337161 RMS(Int)= 0.00001639 Iteration 2 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000967 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61332 0.00017 0.00000 0.00053 0.00036 2.61368 R2 2.02987 0.00009 0.00000 0.00016 0.00016 2.03003 R3 2.03105 -0.00022 0.00000 -0.00079 0.00049 2.03154 R4 2.61332 0.00017 0.00000 0.00050 0.00036 2.61368 R5 2.03556 -0.00070 0.00000 -0.00098 -0.00098 2.03458 R6 3.99139 0.00153 0.00000 0.00928 0.00946 4.00084 R7 2.02987 0.00009 0.00000 0.00016 0.00016 2.03003 R8 2.03105 -0.00022 0.00000 -0.00079 0.00049 2.03154 R9 2.61332 0.00017 0.00000 0.00053 0.00036 2.61368 R10 2.03105 -0.00022 0.00000 -0.00079 0.00049 2.03154 R11 2.02987 0.00009 0.00000 0.00016 0.00016 2.03003 R12 2.61332 0.00017 0.00000 0.00050 0.00036 2.61368 R13 2.03556 -0.00070 0.00000 -0.00098 -0.00098 2.03458 R14 2.03105 -0.00022 0.00000 -0.00079 0.00049 2.03154 R15 2.02987 0.00009 0.00000 0.00016 0.00016 2.03003 R16 3.99139 0.00153 0.00000 0.00928 0.00946 4.00084 A1 2.08414 0.00009 0.00000 0.00189 0.00185 2.08599 A2 2.07125 0.00004 0.00000 0.00134 0.00056 2.07181 A3 1.99813 -0.00001 0.00000 0.00059 0.00172 1.99985 A4 2.11261 0.00154 0.00000 0.00628 0.00673 2.11934 A5 2.05288 -0.00073 0.00000 -0.00082 -0.00113 2.05175 A6 2.05288 -0.00073 0.00000 -0.00086 -0.00113 2.05175 A7 1.81321 -0.00032 0.00000 -0.00312 -0.00309 1.81012 A8 2.08414 0.00009 0.00000 0.00197 0.00185 2.08599 A9 2.07125 0.00004 0.00000 0.00127 0.00056 2.07181 A10 1.76253 0.00040 0.00000 -0.00035 -0.00051 1.76201 A11 1.60841 -0.00032 0.00000 -0.00385 -0.00428 1.60413 A12 1.99813 -0.00001 0.00000 0.00059 0.00172 1.99985 A13 1.81321 -0.00032 0.00000 -0.00305 -0.00309 1.81012 A14 1.60841 -0.00032 0.00000 -0.00395 -0.00428 1.60413 A15 1.76253 0.00040 0.00000 -0.00027 -0.00051 1.76201 A16 2.07125 0.00004 0.00000 0.00134 0.00056 2.07181 A17 2.08414 0.00009 0.00000 0.00189 0.00185 2.08599 A18 1.99813 -0.00001 0.00000 0.00059 0.00172 1.99985 A19 2.11261 0.00154 0.00000 0.00628 0.00673 2.11934 A20 2.05288 -0.00073 0.00000 -0.00082 -0.00113 2.05175 A21 2.05288 -0.00073 0.00000 -0.00086 -0.00113 2.05175 A22 2.07125 0.00004 0.00000 0.00127 0.00056 2.07181 A23 2.08414 0.00009 0.00000 0.00197 0.00185 2.08599 A24 1.99813 -0.00001 0.00000 0.00059 0.00172 1.99985 A25 1.81321 -0.00032 0.00000 -0.00305 -0.00309 1.81012 A26 1.76253 0.00040 0.00000 -0.00027 -0.00051 1.76201 A27 1.60841 -0.00032 0.00000 -0.00395 -0.00428 1.60413 A28 1.81321 -0.00032 0.00000 -0.00312 -0.00309 1.81012 A29 1.60841 -0.00032 0.00000 -0.00385 -0.00428 1.60413 A30 1.76253 0.00040 0.00000 -0.00035 -0.00051 1.76201 D1 3.06220 0.00012 0.00000 0.00095 0.00074 3.06294 D2 0.30860 0.00011 0.00000 -0.01197 -0.01203 0.29658 D3 -0.63311 0.00037 0.00000 0.00858 0.00941 -0.62370 D4 2.89648 0.00036 0.00000 -0.00433 -0.00335 2.89313 D5 -1.11805 0.00020 0.00000 -0.00323 -0.00265 -1.12070 D6 -3.06220 -0.00012 0.00000 -0.00157 -0.00074 -3.06294 D7 0.63311 -0.00037 0.00000 -0.00925 -0.00941 0.62370 D8 1.63555 0.00021 0.00000 0.00969 0.01011 1.64566 D9 -0.30860 -0.00011 0.00000 0.01135 0.01203 -0.29658 D10 -2.89648 -0.00036 0.00000 0.00367 0.00335 -2.89313 D11 0.00000 0.00000 0.00000 0.00075 0.00000 0.00000 D12 2.09894 -0.00012 0.00000 0.00036 -0.00129 2.09765 D13 -2.16920 -0.00015 0.00000 0.00001 -0.00058 -2.16978 D14 2.16920 0.00015 0.00000 0.00152 0.00058 2.16978 D15 -2.01505 0.00003 0.00000 0.00113 -0.00071 -2.01576 D16 0.00000 0.00000 0.00000 0.00078 0.00000 0.00000 D17 -2.09894 0.00012 0.00000 0.00119 0.00129 -2.09765 D18 0.00000 0.00000 0.00000 0.00080 0.00000 0.00000 D19 2.01505 -0.00003 0.00000 0.00045 0.00071 2.01576 D20 1.11805 -0.00020 0.00000 0.00251 0.00265 1.12070 D21 -1.63555 -0.00021 0.00000 -0.01040 -0.01011 -1.64566 D22 -0.63311 0.00037 0.00000 0.00858 0.00941 -0.62370 D23 2.89648 0.00036 0.00000 -0.00433 -0.00335 2.89313 D24 3.06220 0.00012 0.00000 0.00095 0.00074 3.06294 D25 0.30860 0.00011 0.00000 -0.01197 -0.01203 0.29658 D26 0.63311 -0.00037 0.00000 -0.00925 -0.00941 0.62370 D27 -3.06220 -0.00012 0.00000 -0.00157 -0.00074 -3.06294 D28 -2.89648 -0.00036 0.00000 0.00367 0.00335 -2.89313 D29 -0.30860 -0.00011 0.00000 0.01135 0.01203 -0.29658 D30 1.11805 -0.00020 0.00000 0.00251 0.00265 1.12070 D31 -1.63555 -0.00021 0.00000 -0.01040 -0.01011 -1.64566 D32 0.00000 0.00000 0.00000 0.00075 0.00000 0.00000 D33 -2.09894 0.00012 0.00000 0.00119 0.00129 -2.09765 D34 2.16920 0.00015 0.00000 0.00152 0.00058 2.16978 D35 -2.16920 -0.00015 0.00000 0.00001 -0.00058 -2.16978 D36 2.01505 -0.00003 0.00000 0.00045 0.00071 2.01576 D37 0.00000 0.00000 0.00000 0.00078 0.00000 0.00000 D38 2.09894 -0.00012 0.00000 0.00036 -0.00129 2.09765 D39 0.00000 0.00000 0.00000 0.00080 0.00000 0.00000 D40 -2.01505 0.00003 0.00000 0.00113 -0.00071 -2.01576 D41 -1.11805 0.00020 0.00000 -0.00323 -0.00265 -1.12070 D42 1.63555 0.00021 0.00000 0.00969 0.01011 1.64566 Item Value Threshold Converged? Maximum Force 0.001535 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.012110 0.001800 NO RMS Displacement 0.003336 0.001200 NO Predicted change in Energy=-3.405954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088298 -0.589817 0.236622 2 6 0 0.097907 0.336018 1.247128 3 6 0 1.188666 0.268766 2.094883 4 6 0 0.906900 -1.555647 3.131452 5 6 0 -0.271124 -2.053433 2.604731 6 6 0 -0.370064 -2.414230 1.273190 7 1 0 -0.982568 -0.552289 -0.357412 8 1 0 -0.765553 0.880944 1.588707 9 1 0 -1.184473 -1.831525 3.129838 10 1 0 0.483038 -2.859731 0.794165 11 1 0 -1.318677 -2.728570 0.879076 12 1 0 0.774342 -0.973565 -0.277490 13 1 0 1.265608 0.959302 2.914177 14 1 0 2.131716 -0.060916 1.697788 15 1 0 1.840413 -1.947082 2.769442 16 1 0 0.929499 -1.216980 4.150665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383100 0.000000 3 C 2.412662 1.383100 0.000000 4 C 3.209873 2.789900 2.117156 0.000000 5 C 2.789900 2.772859 2.789900 1.383100 0.000000 6 C 2.117156 2.789900 3.209873 2.412662 1.383100 7 H 1.074245 2.128629 3.376705 4.092552 3.396156 8 H 2.109490 1.076655 2.109490 3.333787 3.144414 9 H 3.333787 3.144414 3.333787 2.109490 1.076655 10 H 2.406198 3.250587 3.460819 2.709835 2.120620 11 H 2.549676 3.396156 4.092552 3.376705 2.128629 12 H 1.075044 2.120620 2.709835 3.460819 3.250587 13 H 3.376705 2.128629 1.074245 2.549676 3.396156 14 H 2.709835 2.120620 1.075044 2.406198 3.250587 15 H 3.460819 3.250587 2.406198 1.075044 2.120620 16 H 4.092552 3.396156 2.549676 1.074245 2.128629 6 7 8 9 10 6 C 0.000000 7 H 2.549676 0.000000 8 H 3.333787 2.426650 0.000000 9 H 2.109490 3.719962 3.147708 0.000000 10 H 1.075044 2.966212 4.022801 3.048470 0.000000 11 H 1.074245 2.525485 3.719962 2.426650 1.808478 12 H 2.406198 1.808478 3.048470 4.022801 2.188818 13 H 4.092552 4.247646 2.426650 3.719962 4.437553 14 H 3.460819 3.763516 3.048470 4.022801 3.371652 15 H 2.709835 4.437553 4.022801 3.048470 2.564588 16 H 3.376705 4.941717 3.719962 2.426650 3.763516 11 12 13 14 15 11 H 0.000000 12 H 2.966212 0.000000 13 H 4.941717 3.763516 0.000000 14 H 4.437553 2.564588 1.808478 0.000000 15 H 3.763516 3.371652 2.966212 2.188818 0.000000 16 H 4.247646 4.437553 2.525485 2.966212 1.808478 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 1.206331 1.058578 0.178246 2 6 0 0.000000 1.386430 -0.413569 3 6 0 -1.206331 1.058578 0.178246 4 6 0 -1.206331 -1.058578 0.178246 5 6 0 0.000000 -1.386430 -0.413569 6 6 0 1.206331 -1.058578 0.178246 7 1 0 2.123823 1.262742 -0.341877 8 1 0 0.000000 1.573854 -1.473785 9 1 0 0.000000 -1.573854 -1.473785 10 1 0 1.282294 -1.094409 1.250004 11 1 0 2.123823 -1.262742 -0.341877 12 1 0 1.282294 1.094409 1.250004 13 1 0 -2.123823 1.262742 -0.341877 14 1 0 -1.282294 1.094409 1.250004 15 1 0 -1.282294 -1.094409 1.250004 16 1 0 -2.123823 -1.262742 -0.341877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351484 3.8014879 2.3970543 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 229.2482637483 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) = -231.602693251 A.U. after 8 cycles Convg = 0.6775D-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 0.000315455 0.001674302 -0.000361291 2 6 0.000843209 0.000484431 -0.000803263 3 6 -0.000197432 0.001329456 -0.001107654 4 6 -0.000639725 -0.001534353 0.000519463 5 6 0.000597544 -0.001106232 0.000100497 6 6 -0.000126838 -0.001189507 0.001265826 7 1 0.000272837 0.000365367 -0.000190683 8 1 -0.000022054 -0.000808917 0.000388904 9 1 0.000214950 0.000725667 -0.000482994 10 1 -0.000311829 0.000508965 0.000056213 11 1 0.000154518 -0.000400739 0.000244592 12 1 -0.000410198 -0.000127967 0.000418096 13 1 0.000137807 0.000274577 -0.000387181 14 1 -0.000473050 -0.000170226 0.000326632 15 1 -0.000374681 0.000466705 -0.000035250 16 1 0.000019488 -0.000491528 0.000048093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001674302 RMS 0.000634794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001752886 RMS 0.000371219 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 0.00945 0.01373 0.01937 0.02893 Eigenvalues --- 0.03950 0.04086 0.05260 0.05280 0.06180 Eigenvalues --- 0.06216 0.06403 0.06615 0.06713 0.07013 Eigenvalues --- 0.07856 0.08037 0.08199 0.08280 0.08651 Eigenvalues --- 0.09862 0.09935 0.14925 0.14951 0.15999 Eigenvalues --- 0.16565 0.19277 0.29391 0.34442 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34532 0.34618 0.38074 0.38347 0.40062 Eigenvalues --- 0.41635 0.473061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00902 -0.00117 0.00000 A5 A6 A7 A8 A9 1 0.00436 -0.00436 -0.00854 0.01057 -0.00902 A10 A11 A12 A13 A14 1 -0.00979 0.01309 0.00117 0.00854 -0.01309 A15 A16 A17 A18 A19 1 0.00979 0.00902 -0.01057 -0.00117 0.00000 A20 A21 A22 A23 A24 1 0.00436 -0.00436 -0.00902 0.01057 0.00117 A25 A26 A27 A28 A29 1 0.00854 0.00979 -0.01309 -0.00854 0.01309 A30 D1 D2 D3 D4 1 -0.00979 -0.08456 -0.08367 -0.09029 -0.08939 D5 D6 D7 D8 D9 1 -0.09766 -0.08456 -0.09029 -0.09677 -0.08367 D10 D11 D12 D13 D14 1 -0.08939 0.20352 0.21053 0.20759 0.20759 D15 D16 D17 D18 D19 1 0.21460 0.21165 0.21053 0.21755 0.21460 D20 D21 D22 D23 D24 1 -0.09766 -0.09677 -0.09029 -0.08939 -0.08456 D25 D26 D27 D28 D29 1 -0.08367 -0.09029 -0.08456 -0.08939 -0.08367 D30 D31 D32 D33 D34 1 -0.09766 -0.09677 0.20352 0.21053 0.20759 D35 D36 D37 D38 D39 1 0.20759 0.21460 0.21165 0.21053 0.21755 D40 D41 D42 1 0.21460 -0.09766 -0.09677 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05206 0.00297 0.00000 0.00576 2 R2 0.00454 0.00000 0.00078 0.00945 3 R3 0.00340 0.00000 0.00000 0.01373 4 R4 -0.05206 -0.00297 0.00000 0.01937 5 R5 0.00000 0.00000 0.00045 0.02893 6 R6 0.58422 0.00000 0.00000 0.03950 7 R7 -0.00454 0.00000 0.00000 0.04086 8 R8 -0.00340 0.00000 0.00000 0.05260 9 R9 -0.05206 0.00297 0.00000 0.05280 10 R10 -0.00340 0.00000 0.00007 0.06180 11 R11 -0.00454 0.00000 0.00000 0.06216 12 R12 0.05206 -0.00297 0.00000 0.06403 13 R13 0.00000 0.00000 0.00000 0.06615 14 R14 0.00340 0.00000 0.00000 0.06713 15 R15 0.00454 0.00000 0.00006 0.07013 16 R16 -0.58422 0.00000 0.00000 0.07856 17 A1 -0.04486 -0.01057 0.00046 0.08037 18 A2 -0.01530 0.00902 0.00000 0.08199 19 A3 -0.02111 -0.00117 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08651 21 A5 -0.00765 0.00436 0.00000 0.09862 22 A6 0.00765 -0.00436 0.00029 0.09935 23 A7 -0.11018 -0.00854 0.00000 0.14925 24 A8 0.04486 0.01057 0.00000 0.14951 25 A9 0.01530 -0.00902 0.00000 0.15999 26 A10 -0.04234 -0.00979 -0.00147 0.16565 27 A11 0.00080 0.01309 0.00000 0.19277 28 A12 0.02111 0.00117 0.00108 0.29391 29 A13 -0.11018 0.00854 -0.00070 0.34442 30 A14 0.00080 -0.01309 0.00000 0.34444 31 A15 -0.04234 0.00979 0.00000 0.34444 32 A16 0.01530 0.00902 0.00000 0.34444 33 A17 0.04486 -0.01057 0.00000 0.34451 34 A18 0.02111 -0.00117 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00765 0.00436 -0.00063 0.34532 37 A21 -0.00765 -0.00436 0.00000 0.34618 38 A22 -0.01530 -0.00902 0.00000 0.38074 39 A23 -0.04486 0.01057 -0.00056 0.38347 40 A24 -0.02111 0.00117 0.00000 0.40062 41 A25 0.11018 0.00854 0.00000 0.41635 42 A26 0.04234 0.00979 -0.00255 0.47306 43 A27 -0.00080 -0.01309 0.000001000.00000 44 A28 0.11018 -0.00854 0.000001000.00000 45 A29 -0.00080 0.01309 0.000001000.00000 46 A30 0.04234 -0.00979 0.000001000.00000 47 D1 0.16419 -0.08456 0.000001000.00000 48 D2 0.16262 -0.08367 0.000001000.00000 49 D3 -0.00412 -0.09029 0.000001000.00000 50 D4 -0.00569 -0.08939 0.000001000.00000 51 D5 0.05564 -0.09766 0.000001000.00000 52 D6 0.16419 -0.08456 0.000001000.00000 53 D7 -0.00412 -0.09029 0.000001000.00000 54 D8 0.05407 -0.09677 0.000001000.00000 55 D9 0.16262 -0.08367 0.000001000.00000 56 D10 -0.00569 -0.08939 0.000001000.00000 57 D11 0.00000 0.20352 0.000001000.00000 58 D12 -0.00366 0.21053 0.000001000.00000 59 D13 0.01273 0.20759 0.000001000.00000 60 D14 -0.01273 0.20759 0.000001000.00000 61 D15 -0.01639 0.21460 0.000001000.00000 62 D16 0.00000 0.21165 0.000001000.00000 63 D17 0.00366 0.21053 0.000001000.00000 64 D18 0.00000 0.21755 0.000001000.00000 65 D19 0.01639 0.21460 0.000001000.00000 66 D20 -0.05564 -0.09766 0.000001000.00000 67 D21 -0.05407 -0.09677 0.000001000.00000 68 D22 0.00412 -0.09029 0.000001000.00000 69 D23 0.00569 -0.08939 0.000001000.00000 70 D24 -0.16419 -0.08456 0.000001000.00000 71 D25 -0.16262 -0.08367 0.000001000.00000 72 D26 0.00412 -0.09029 0.000001000.00000 73 D27 -0.16419 -0.08456 0.000001000.00000 74 D28 0.00569 -0.08939 0.000001000.00000 75 D29 -0.16262 -0.08367 0.000001000.00000 76 D30 0.05564 -0.09766 0.000001000.00000 77 D31 0.05407 -0.09677 0.000001000.00000 78 D32 0.00000 0.20352 0.000001000.00000 79 D33 -0.00366 0.21053 0.000001000.00000 80 D34 0.01273 0.20759 0.000001000.00000 81 D35 -0.01273 0.20759 0.000001000.00000 82 D36 -0.01639 0.21460 0.000001000.00000 83 D37 0.00000 0.21165 0.000001000.00000 84 D38 0.00366 0.21053 0.000001000.00000 85 D39 0.00000 0.21755 0.000001000.00000 86 D40 0.01639 0.21460 0.000001000.00000 87 D41 -0.05564 -0.09766 0.000001000.00000 88 D42 -0.05407 -0.09677 0.000001000.00000 RFO step: Lambda0=5.758831729D-03 Lambda=-1.08481228D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00757115 RMS(Int)= 0.00003442 Iteration 2 RMS(Cart)= 0.00002998 RMS(Int)= 0.00002111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61368 -0.00079 0.00000 -0.00400 -0.00410 2.60958 R2 2.03003 -0.00011 0.00000 -0.00103 -0.00103 2.02900 R3 2.03154 -0.00048 0.00000 -0.00185 -0.00105 2.03049 R4 2.61368 -0.00079 0.00000 -0.00401 -0.00410 2.60958 R5 2.03458 -0.00027 0.00000 0.00091 0.00091 2.03549 R6 4.00084 0.00175 0.00000 0.03740 0.03751 4.03835 R7 2.03003 -0.00011 0.00000 -0.00103 -0.00103 2.02900 R8 2.03154 -0.00048 0.00000 -0.00185 -0.00105 2.03049 R9 2.61368 -0.00079 0.00000 -0.00400 -0.00410 2.60958 R10 2.03154 -0.00048 0.00000 -0.00185 -0.00105 2.03049 R11 2.03003 -0.00011 0.00000 -0.00103 -0.00103 2.02900 R12 2.61368 -0.00079 0.00000 -0.00401 -0.00410 2.60958 R13 2.03458 -0.00027 0.00000 0.00091 0.00091 2.03549 R14 2.03154 -0.00048 0.00000 -0.00185 -0.00105 2.03049 R15 2.03003 -0.00011 0.00000 -0.00103 -0.00103 2.02900 R16 4.00084 0.00175 0.00000 0.03740 0.03751 4.03835 A1 2.08599 -0.00012 0.00000 0.00020 0.00016 2.08615 A2 2.07181 0.00007 0.00000 0.00367 0.00316 2.07496 A3 1.99985 0.00001 0.00000 0.00289 0.00357 2.00342 A4 2.11934 0.00016 0.00000 -0.00166 -0.00143 2.11791 A5 2.05175 -0.00012 0.00000 0.00430 0.00407 2.05581 A6 2.05175 -0.00012 0.00000 0.00428 0.00407 2.05581 A7 1.81012 0.00006 0.00000 -0.00317 -0.00316 1.80695 A8 2.08599 -0.00012 0.00000 0.00025 0.00016 2.08615 A9 2.07181 0.00007 0.00000 0.00363 0.00316 2.07496 A10 1.76201 0.00032 0.00000 -0.00242 -0.00252 1.75949 A11 1.60413 -0.00029 0.00000 -0.00725 -0.00750 1.59663 A12 1.99985 0.00001 0.00000 0.00290 0.00357 2.00342 A13 1.81012 0.00006 0.00000 -0.00313 -0.00316 1.80695 A14 1.60413 -0.00029 0.00000 -0.00731 -0.00750 1.59663 A15 1.76201 0.00032 0.00000 -0.00238 -0.00252 1.75949 A16 2.07181 0.00007 0.00000 0.00367 0.00316 2.07496 A17 2.08599 -0.00012 0.00000 0.00020 0.00016 2.08615 A18 1.99985 0.00001 0.00000 0.00289 0.00357 2.00342 A19 2.11934 0.00016 0.00000 -0.00166 -0.00143 2.11791 A20 2.05175 -0.00012 0.00000 0.00430 0.00407 2.05581 A21 2.05175 -0.00012 0.00000 0.00428 0.00407 2.05581 A22 2.07181 0.00007 0.00000 0.00363 0.00316 2.07496 A23 2.08599 -0.00012 0.00000 0.00025 0.00016 2.08615 A24 1.99985 0.00001 0.00000 0.00290 0.00357 2.00342 A25 1.81012 0.00006 0.00000 -0.00313 -0.00316 1.80695 A26 1.76201 0.00032 0.00000 -0.00238 -0.00252 1.75949 A27 1.60413 -0.00029 0.00000 -0.00731 -0.00750 1.59663 A28 1.81012 0.00006 0.00000 -0.00317 -0.00316 1.80695 A29 1.60413 -0.00029 0.00000 -0.00725 -0.00750 1.59663 A30 1.76201 0.00032 0.00000 -0.00242 -0.00252 1.75949 D1 3.06294 0.00015 0.00000 0.00227 0.00213 3.06507 D2 0.29658 0.00041 0.00000 -0.01935 -0.01939 0.27719 D3 -0.62370 0.00006 0.00000 0.01664 0.01717 -0.60653 D4 2.89313 0.00032 0.00000 -0.00497 -0.00435 2.88877 D5 -1.12070 0.00023 0.00000 -0.00778 -0.00741 -1.12811 D6 -3.06294 -0.00015 0.00000 -0.00265 -0.00213 -3.06507 D7 0.62370 -0.00006 0.00000 -0.01706 -0.01717 0.60653 D8 1.64566 -0.00003 0.00000 0.01384 0.01411 1.65977 D9 -0.29658 -0.00041 0.00000 0.01896 0.01939 -0.27719 D10 -2.89313 -0.00032 0.00000 0.00456 0.00435 -2.88877 D11 0.00000 0.00000 0.00000 0.00047 0.00000 0.00000 D12 2.09765 -0.00001 0.00000 0.00154 0.00051 2.09816 D13 -2.16978 -0.00003 0.00000 0.00251 0.00215 -2.16763 D14 2.16978 0.00003 0.00000 -0.00156 -0.00215 2.16763 D15 -2.01576 0.00002 0.00000 -0.00049 -0.00164 -2.01740 D16 0.00000 0.00000 0.00000 0.00049 0.00000 0.00000 D17 -2.09765 0.00001 0.00000 -0.00057 -0.00051 -2.09816 D18 0.00000 0.00000 0.00000 0.00050 0.00000 0.00000 D19 2.01576 -0.00002 0.00000 0.00148 0.00164 2.01740 D20 1.12070 -0.00023 0.00000 0.00733 0.00741 1.12811 D21 -1.64566 0.00003 0.00000 -0.01429 -0.01411 -1.65977 D22 -0.62370 0.00006 0.00000 0.01664 0.01717 -0.60653 D23 2.89313 0.00032 0.00000 -0.00497 -0.00435 2.88877 D24 3.06294 0.00015 0.00000 0.00227 0.00213 3.06507 D25 0.29658 0.00041 0.00000 -0.01935 -0.01939 0.27719 D26 0.62370 -0.00006 0.00000 -0.01706 -0.01717 0.60653 D27 -3.06294 -0.00015 0.00000 -0.00265 -0.00213 -3.06507 D28 -2.89313 -0.00032 0.00000 0.00456 0.00435 -2.88877 D29 -0.29658 -0.00041 0.00000 0.01896 0.01939 -0.27719 D30 1.12070 -0.00023 0.00000 0.00733 0.00741 1.12811 D31 -1.64566 0.00003 0.00000 -0.01429 -0.01411 -1.65977 D32 0.00000 0.00000 0.00000 0.00047 0.00000 0.00000 D33 -2.09765 0.00001 0.00000 -0.00057 -0.00051 -2.09816 D34 2.16978 0.00003 0.00000 -0.00156 -0.00215 2.16763 D35 -2.16978 -0.00003 0.00000 0.00251 0.00215 -2.16763 D36 2.01576 -0.00002 0.00000 0.00148 0.00164 2.01740 D37 0.00000 0.00000 0.00000 0.00049 0.00000 0.00000 D38 2.09765 -0.00001 0.00000 0.00154 0.00051 2.09816 D39 0.00000 0.00000 0.00000 0.00050 0.00000 0.00000 D40 -2.01576 0.00002 0.00000 -0.00049 -0.00164 -2.01740 D41 -1.12070 0.00023 0.00000 -0.00778 -0.00741 -1.12811 D42 1.64566 -0.00003 0.00000 0.01384 0.01411 1.65977 Item Value Threshold Converged? Maximum Force 0.001753 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.028841 0.001800 NO RMS Displacement 0.007575 0.001200 NO Predicted change in Energy=-5.367271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085511 -0.580511 0.233490 2 6 0 0.096807 0.341242 1.245470 3 6 0 1.188939 0.276382 2.088094 4 6 0 0.904531 -1.565134 3.134380 5 6 0 -0.273600 -2.057115 2.608133 6 6 0 -0.369919 -2.422027 1.279775 7 1 0 -0.980020 -0.545477 -0.359352 8 1 0 -0.763515 0.896206 1.580254 9 1 0 -1.187109 -1.846529 3.138582 10 1 0 0.485181 -2.859785 0.798422 11 1 0 -1.318035 -2.734097 0.884147 12 1 0 0.776976 -0.970438 -0.275040 13 1 0 1.265744 0.964493 2.908727 14 1 0 2.129699 -0.060916 1.693469 15 1 0 1.837904 -1.950264 2.766931 16 1 0 0.927729 -1.224128 4.152226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380932 0.000000 3 C 2.407913 1.380932 0.000000 4 C 3.219446 2.802618 2.137003 0.000000 5 C 2.802618 2.783194 2.802618 1.380932 0.000000 6 C 2.137003 2.802618 3.219446 2.407913 1.380932 7 H 1.073701 2.126330 3.371917 4.098463 3.404416 8 H 2.110488 1.077135 2.110488 3.354978 3.165226 9 H 3.354978 3.165226 3.354978 2.110488 1.077135 10 H 2.416595 3.255344 3.463247 2.703456 2.120161 11 H 2.565230 3.404416 4.098463 3.371917 2.126330 12 H 1.074490 2.120161 2.703456 3.463247 3.255344 13 H 3.371917 2.126330 1.073701 2.565230 3.404416 14 H 2.703456 2.120161 1.074490 2.416595 3.255344 15 H 3.463247 3.255344 2.416595 1.074490 2.120161 16 H 4.098463 3.404416 2.565230 1.073701 2.126330 6 7 8 9 10 6 C 0.000000 7 H 2.565230 0.000000 8 H 3.354978 2.426396 0.000000 9 H 2.110488 3.737802 3.182831 0.000000 10 H 1.074490 2.973766 4.034598 3.049523 0.000000 11 H 1.073701 2.539804 3.737802 2.426396 1.809623 12 H 2.416595 1.809623 3.049523 4.034598 2.192510 13 H 4.098463 4.243090 2.426396 3.737802 4.437090 14 H 3.463247 3.757556 3.049523 4.034598 3.367375 15 H 2.703456 4.437090 4.034598 3.049523 2.555800 16 H 3.371917 4.945140 3.737802 2.426396 3.757556 11 12 13 14 15 11 H 0.000000 12 H 2.973766 0.000000 13 H 4.945140 3.757556 0.000000 14 H 4.437090 2.555800 1.809623 0.000000 15 H 3.757556 3.367375 2.973766 2.192510 0.000000 16 H 4.243090 4.437090 2.539804 2.973766 1.809623 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 1.203957 1.068502 0.178890 2 6 0 0.000000 1.391597 -0.415308 3 6 0 -1.203957 1.068502 0.178890 4 6 0 -1.203957 -1.068502 0.178890 5 6 0 0.000000 -1.391597 -0.415308 6 6 0 1.203957 -1.068502 0.178890 7 1 0 2.121545 1.269902 -0.341018 8 1 0 0.000000 1.591415 -1.473747 9 1 0 0.000000 -1.591415 -1.473747 10 1 0 1.277900 -1.096255 1.250474 11 1 0 2.121545 -1.269902 -0.341018 12 1 0 1.277900 1.096255 1.250474 13 1 0 -2.121545 1.269902 -0.341018 14 1 0 -1.277900 1.096255 1.250474 15 1 0 -1.277900 -1.096255 1.250474 16 1 0 -2.121545 -1.269902 -0.341018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5478541 3.7560878 2.3834861 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 228.9235556240 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) = -231.602706334 A.U. after 9 cycles Convg = 0.4520D-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 -0.001052118 -0.000102081 -0.000477605 2 6 0.000771655 0.001045031 -0.001013109 3 6 -0.000034803 0.000581925 0.001002812 4 6 -0.000036359 0.000571846 0.001008539 5 6 0.000372593 -0.001538866 0.000454972 6 6 -0.001053675 -0.000112160 -0.000471878 7 1 0.000160812 0.000216943 -0.000664716 8 1 0.000200173 -0.001557996 0.000582295 9 1 0.000626324 0.001201297 -0.000985440 10 1 -0.000168023 0.000389803 -0.000037430 11 1 0.000018729 -0.000703031 -0.000142019 12 1 -0.000256357 -0.000182157 0.000287538 13 1 0.000530941 0.000465804 -0.000126097 14 1 -0.000278543 -0.000197074 0.000255254 15 1 -0.000190208 0.000374886 -0.000069714 16 1 0.000388858 -0.000454170 0.000396600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001557996 RMS 0.000632590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001594706 RMS 0.000433109 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 --- 0.00573 0.01357 0.01379 0.01921 0.01994 Eigenvalues --- 0.03959 0.04064 0.05239 0.05289 0.06249 Eigenvalues --- 0.06319 0.06385 0.06576 0.06694 0.06983 Eigenvalues --- 0.07853 0.08000 0.08199 0.08285 0.08662 Eigenvalues --- 0.09828 0.09923 0.15026 0.15045 0.15941 Eigenvalues --- 0.16591 0.19221 0.28962 0.34444 0.34444 Eigenvalues --- 0.34444 0.34446 0.34451 0.34451 0.34451 Eigenvalues --- 0.34531 0.34618 0.38120 0.38274 0.40062 Eigenvalues --- 0.41643 0.466541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.01051 0.00901 -0.00115 0.00000 A5 A6 A7 A8 A9 1 0.00412 -0.00412 -0.00858 0.01051 -0.00901 A10 A11 A12 A13 A14 1 -0.00985 0.01316 0.00115 0.00858 -0.01316 A15 A16 A17 A18 A19 1 0.00985 0.00901 -0.01051 -0.00115 0.00000 A20 A21 A22 A23 A24 1 0.00412 -0.00412 -0.00901 0.01051 0.00115 A25 A26 A27 A28 A29 1 0.00858 0.00985 -0.01316 -0.00858 0.01316 A30 D1 D2 D3 D4 1 -0.00985 -0.08397 -0.08317 -0.08973 -0.08893 D5 D6 D7 D8 D9 1 -0.09723 -0.08397 -0.08973 -0.09643 -0.08317 D10 D11 D12 D13 D14 1 -0.08893 0.20383 0.21081 0.20787 0.20787 D15 D16 D17 D18 D19 1 0.21486 0.21191 0.21081 0.21780 0.21486 D20 D21 D22 D23 D24 1 -0.09723 -0.09643 -0.08973 -0.08893 -0.08397 D25 D26 D27 D28 D29 1 -0.08317 -0.08973 -0.08397 -0.08893 -0.08317 D30 D31 D32 D33 D34 1 -0.09723 -0.09643 0.20383 0.21081 0.20787 D35 D36 D37 D38 D39 1 0.20787 0.21486 0.21191 0.21081 0.21780 D40 D41 D42 1 0.21486 -0.09723 -0.09643 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05213 0.00297 0.00000 0.00573 2 R2 0.00454 0.00000 -0.00047 0.01357 3 R3 0.00340 0.00000 0.00000 0.01379 4 R4 -0.05213 -0.00297 0.00000 0.01921 5 R5 0.00000 0.00000 0.00052 0.01994 6 R6 0.58395 0.00000 0.00000 0.03959 7 R7 -0.00454 0.00000 0.00000 0.04064 8 R8 -0.00340 0.00000 0.00000 0.05239 9 R9 -0.05213 0.00297 0.00000 0.05289 10 R10 -0.00340 0.00000 0.00000 0.06249 11 R11 -0.00454 0.00000 -0.00061 0.06319 12 R12 0.05213 -0.00297 0.00000 0.06385 13 R13 0.00000 0.00000 0.00000 0.06576 14 R14 0.00340 0.00000 0.00000 0.06694 15 R15 0.00454 0.00000 -0.00002 0.06983 16 R16 -0.58395 0.00000 0.00000 0.07853 17 A1 -0.04411 -0.01051 0.00035 0.08000 18 A2 -0.01436 0.00901 0.00000 0.08199 19 A3 -0.02051 -0.00115 0.00000 0.08285 20 A4 0.00000 0.00000 0.00000 0.08662 21 A5 -0.00792 0.00412 0.00000 0.09828 22 A6 0.00792 -0.00412 -0.00038 0.09923 23 A7 -0.11027 -0.00858 0.00000 0.15026 24 A8 0.04411 0.01051 0.00000 0.15045 25 A9 0.01436 -0.00901 0.00000 0.15941 26 A10 -0.04212 -0.00985 -0.00119 0.16591 27 A11 0.00083 0.01316 0.00000 0.19221 28 A12 0.02051 0.00115 0.00215 0.28962 29 A13 -0.11027 0.00858 0.00000 0.34444 30 A14 0.00083 -0.01316 0.00000 0.34444 31 A15 -0.04212 0.00985 0.00000 0.34444 32 A16 0.01436 0.00901 -0.00072 0.34446 33 A17 0.04411 -0.01051 0.00000 0.34451 34 A18 0.02051 -0.00115 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00792 0.00412 -0.00003 0.34531 37 A21 -0.00792 -0.00412 0.00000 0.34618 38 A22 -0.01436 -0.00901 0.00000 0.38120 39 A23 -0.04411 0.01051 -0.00292 0.38274 40 A24 -0.02051 0.00115 0.00000 0.40062 41 A25 0.11027 0.00858 0.00000 0.41643 42 A26 0.04212 0.00985 0.00049 0.46654 43 A27 -0.00083 -0.01316 0.000001000.00000 44 A28 0.11027 -0.00858 0.000001000.00000 45 A29 -0.00083 0.01316 0.000001000.00000 46 A30 0.04212 -0.00985 0.000001000.00000 47 D1 0.16447 -0.08397 0.000001000.00000 48 D2 0.16293 -0.08317 0.000001000.00000 49 D3 -0.00427 -0.08973 0.000001000.00000 50 D4 -0.00581 -0.08893 0.000001000.00000 51 D5 0.05598 -0.09723 0.000001000.00000 52 D6 0.16447 -0.08397 0.000001000.00000 53 D7 -0.00427 -0.08973 0.000001000.00000 54 D8 0.05444 -0.09643 0.000001000.00000 55 D9 0.16293 -0.08317 0.000001000.00000 56 D10 -0.00581 -0.08893 0.000001000.00000 57 D11 0.00000 0.20383 0.000001000.00000 58 D12 -0.00353 0.21081 0.000001000.00000 59 D13 0.01262 0.20787 0.000001000.00000 60 D14 -0.01262 0.20787 0.000001000.00000 61 D15 -0.01615 0.21486 0.000001000.00000 62 D16 0.00000 0.21191 0.000001000.00000 63 D17 0.00353 0.21081 0.000001000.00000 64 D18 0.00000 0.21780 0.000001000.00000 65 D19 0.01615 0.21486 0.000001000.00000 66 D20 -0.05598 -0.09723 0.000001000.00000 67 D21 -0.05444 -0.09643 0.000001000.00000 68 D22 0.00427 -0.08973 0.000001000.00000 69 D23 0.00581 -0.08893 0.000001000.00000 70 D24 -0.16447 -0.08397 0.000001000.00000 71 D25 -0.16293 -0.08317 0.000001000.00000 72 D26 0.00427 -0.08973 0.000001000.00000 73 D27 -0.16447 -0.08397 0.000001000.00000 74 D28 0.00581 -0.08893 0.000001000.00000 75 D29 -0.16293 -0.08317 0.000001000.00000 76 D30 0.05598 -0.09723 0.000001000.00000 77 D31 0.05444 -0.09643 0.000001000.00000 78 D32 0.00000 0.20383 0.000001000.00000 79 D33 -0.00353 0.21081 0.000001000.00000 80 D34 0.01262 0.20787 0.000001000.00000 81 D35 -0.01262 0.20787 0.000001000.00000 82 D36 -0.01615 0.21486 0.000001000.00000 83 D37 0.00000 0.21191 0.000001000.00000 84 D38 0.00353 0.21081 0.000001000.00000 85 D39 0.00000 0.21780 0.000001000.00000 86 D40 0.01615 0.21486 0.000001000.00000 87 D41 -0.05598 -0.09723 0.000001000.00000 88 D42 -0.05444 -0.09643 0.000001000.00000 RFO step: Lambda0=5.726781567D-03 Lambda=-8.75064757D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00532753 RMS(Int)= 0.00002320 Iteration 2 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60958 0.00086 0.00000 0.00187 0.00162 2.61121 R2 2.02900 0.00024 0.00000 0.00044 0.00044 2.02944 R3 2.03049 -0.00028 0.00000 -0.00066 0.00129 2.03179 R4 2.60958 0.00086 0.00000 0.00184 0.00162 2.61121 R5 2.03549 -0.00078 0.00000 -0.00089 -0.00089 2.03460 R6 4.03835 0.00016 0.00000 -0.00735 -0.00708 4.03127 R7 2.02900 0.00024 0.00000 0.00044 0.00044 2.02944 R8 2.03049 -0.00028 0.00000 -0.00066 0.00129 2.03179 R9 2.60958 0.00086 0.00000 0.00187 0.00162 2.61121 R10 2.03049 -0.00028 0.00000 -0.00066 0.00129 2.03179 R11 2.02900 0.00024 0.00000 0.00044 0.00044 2.02944 R12 2.60958 0.00086 0.00000 0.00184 0.00162 2.61121 R13 2.03549 -0.00078 0.00000 -0.00089 -0.00089 2.03460 R14 2.03049 -0.00028 0.00000 -0.00066 0.00129 2.03179 R15 2.02900 0.00024 0.00000 0.00044 0.00044 2.02944 R16 4.03835 0.00016 0.00000 -0.00735 -0.00708 4.03127 A1 2.08615 0.00017 0.00000 0.00184 0.00179 2.08794 A2 2.07496 -0.00001 0.00000 -0.00059 -0.00176 2.07320 A3 2.00342 -0.00015 0.00000 -0.00132 0.00041 2.00383 A4 2.11791 0.00159 0.00000 0.00152 0.00223 2.12014 A5 2.05581 -0.00083 0.00000 -0.00222 -0.00265 2.05316 A6 2.05581 -0.00083 0.00000 -0.00227 -0.00265 2.05316 A7 1.80695 -0.00035 0.00000 -0.00176 -0.00174 1.80522 A8 2.08615 0.00017 0.00000 0.00196 0.00179 2.08794 A9 2.07496 -0.00001 0.00000 -0.00069 -0.00176 2.07320 A10 1.75949 0.00036 0.00000 0.00018 -0.00006 1.75943 A11 1.59663 -0.00004 0.00000 0.00152 0.00088 1.59751 A12 2.00342 -0.00015 0.00000 -0.00130 0.00041 2.00383 A13 1.80695 -0.00035 0.00000 -0.00166 -0.00174 1.80522 A14 1.59663 -0.00004 0.00000 0.00138 0.00088 1.59751 A15 1.75949 0.00036 0.00000 0.00029 -0.00006 1.75943 A16 2.07496 -0.00001 0.00000 -0.00059 -0.00176 2.07320 A17 2.08615 0.00017 0.00000 0.00184 0.00179 2.08794 A18 2.00342 -0.00015 0.00000 -0.00132 0.00041 2.00383 A19 2.11791 0.00159 0.00000 0.00152 0.00223 2.12014 A20 2.05581 -0.00083 0.00000 -0.00222 -0.00265 2.05316 A21 2.05581 -0.00083 0.00000 -0.00227 -0.00265 2.05316 A22 2.07496 -0.00001 0.00000 -0.00069 -0.00176 2.07320 A23 2.08615 0.00017 0.00000 0.00196 0.00179 2.08794 A24 2.00342 -0.00015 0.00000 -0.00130 0.00041 2.00383 A25 1.80695 -0.00035 0.00000 -0.00166 -0.00174 1.80522 A26 1.75949 0.00036 0.00000 0.00029 -0.00006 1.75943 A27 1.59663 -0.00004 0.00000 0.00138 0.00088 1.59751 A28 1.80695 -0.00035 0.00000 -0.00176 -0.00174 1.80522 A29 1.59663 -0.00004 0.00000 0.00152 0.00088 1.59751 A30 1.75949 0.00036 0.00000 0.00018 -0.00006 1.75943 D1 3.06507 0.00014 0.00000 0.00226 0.00194 3.06701 D2 0.27719 0.00051 0.00000 0.01218 0.01210 0.28929 D3 -0.60653 0.00011 0.00000 0.00173 0.00296 -0.60357 D4 2.88877 0.00049 0.00000 0.01166 0.01312 2.90189 D5 -1.12811 0.00015 0.00000 -0.00326 -0.00238 -1.13050 D6 -3.06507 -0.00014 0.00000 -0.00319 -0.00194 -3.06701 D7 0.60653 -0.00011 0.00000 -0.00273 -0.00296 0.60357 D8 1.65977 -0.00023 0.00000 -0.01318 -0.01255 1.64722 D9 -0.27719 -0.00051 0.00000 -0.01311 -0.01210 -0.28929 D10 -2.88877 -0.00049 0.00000 -0.01265 -0.01312 -2.90189 D11 0.00000 0.00000 0.00000 0.00114 0.00000 0.00000 D12 2.09816 -0.00008 0.00000 0.00064 -0.00187 2.09628 D13 -2.16763 -0.00020 0.00000 -0.00036 -0.00126 -2.16889 D14 2.16763 0.00020 0.00000 0.00268 0.00126 2.16889 D15 -2.01740 0.00012 0.00000 0.00219 -0.00061 -2.01801 D16 0.00000 0.00000 0.00000 0.00118 0.00000 0.00000 D17 -2.09816 0.00008 0.00000 0.00171 0.00187 -2.09628 D18 0.00000 0.00000 0.00000 0.00121 0.00000 0.00000 D19 2.01740 -0.00012 0.00000 0.00021 0.00061 2.01801 D20 1.12811 -0.00015 0.00000 0.00218 0.00238 1.13050 D21 -1.65977 0.00023 0.00000 0.01210 0.01255 -1.64722 D22 -0.60653 0.00011 0.00000 0.00173 0.00296 -0.60357 D23 2.88877 0.00049 0.00000 0.01166 0.01312 2.90189 D24 3.06507 0.00014 0.00000 0.00226 0.00194 3.06701 D25 0.27719 0.00051 0.00000 0.01218 0.01210 0.28929 D26 0.60653 -0.00011 0.00000 -0.00273 -0.00296 0.60357 D27 -3.06507 -0.00014 0.00000 -0.00319 -0.00194 -3.06701 D28 -2.88877 -0.00049 0.00000 -0.01265 -0.01312 -2.90189 D29 -0.27719 -0.00051 0.00000 -0.01311 -0.01210 -0.28929 D30 1.12811 -0.00015 0.00000 0.00218 0.00238 1.13050 D31 -1.65977 0.00023 0.00000 0.01210 0.01255 -1.64722 D32 0.00000 0.00000 0.00000 0.00114 0.00000 0.00000 D33 -2.09816 0.00008 0.00000 0.00171 0.00187 -2.09628 D34 2.16763 0.00020 0.00000 0.00268 0.00126 2.16889 D35 -2.16763 -0.00020 0.00000 -0.00036 -0.00126 -2.16889 D36 2.01740 -0.00012 0.00000 0.00021 0.00061 2.01801 D37 0.00000 0.00000 0.00000 0.00118 0.00000 0.00000 D38 2.09816 -0.00008 0.00000 0.00064 -0.00187 2.09628 D39 0.00000 0.00000 0.00000 0.00121 0.00000 0.00000 D40 -2.01740 0.00012 0.00000 0.00219 -0.00061 -2.01801 D41 -1.12811 0.00015 0.00000 -0.00326 -0.00238 -1.13050 D42 1.65977 -0.00023 0.00000 -0.01318 -0.01255 1.64722 Item Value Threshold Converged? Maximum Force 0.001595 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.029269 0.001800 NO RMS Displacement 0.005258 0.001200 NO Predicted change in Energy=-3.935322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086865 -0.582528 0.233399 2 6 0 0.095879 0.337959 1.247625 3 6 0 1.189177 0.275435 2.090321 4 6 0 0.905268 -1.562850 3.134771 5 6 0 -0.273462 -2.053490 2.606364 6 6 0 -0.370774 -2.420814 1.277850 7 1 0 -0.981175 -0.547978 -0.360190 8 1 0 -0.767752 0.882425 1.589534 9 1 0 -1.186826 -1.831040 3.131231 10 1 0 0.485633 -2.859148 0.797817 11 1 0 -1.318684 -2.733326 0.881450 12 1 0 0.777187 -0.971361 -0.274758 13 1 0 1.266862 0.963519 2.911196 14 1 0 2.129910 -0.061840 1.693751 15 1 0 1.838357 -1.949626 2.766326 16 1 0 0.929352 -1.221829 4.152835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381791 0.000000 3 C 2.410922 1.381791 0.000000 4 C 3.219211 2.798126 2.133254 0.000000 5 C 2.798126 2.775178 2.798126 1.381791 0.000000 6 C 2.133254 2.798126 3.219211 2.410922 1.381791 7 H 1.073933 2.128379 3.375417 4.099193 3.401156 8 H 2.109217 1.076663 2.109217 3.341575 3.146087 9 H 3.341575 3.146087 3.341575 2.109217 1.076663 10 H 2.414398 3.252035 3.462824 2.705150 2.120413 11 H 2.561889 3.401156 4.099193 3.375417 2.128379 12 H 1.075175 2.120413 2.705150 3.462824 3.252035 13 H 3.375417 2.128379 1.073933 2.561889 3.401156 14 H 2.705150 2.120413 1.075175 2.414398 3.252035 15 H 3.462824 3.252035 2.414398 1.075175 2.120413 16 H 4.099193 3.401156 2.561889 1.073933 2.128379 6 7 8 9 10 6 C 0.000000 7 H 2.561889 0.000000 8 H 3.341575 2.427555 0.000000 9 H 2.109217 3.725394 3.148864 0.000000 10 H 1.075175 2.972206 4.024569 3.049417 0.000000 11 H 1.073933 2.536006 3.725394 2.427555 1.810632 12 H 2.414398 1.810632 3.049417 4.024569 2.190698 13 H 4.099193 4.247383 2.427555 3.725394 4.437282 14 H 3.462824 3.759501 3.049417 4.024569 3.366196 15 H 2.705150 4.437282 4.024569 3.049417 2.555801 16 H 3.375417 4.946876 3.725394 2.427555 3.759501 11 12 13 14 15 11 H 0.000000 12 H 2.972206 0.000000 13 H 4.946876 3.759501 0.000000 14 H 4.437282 2.555801 1.810632 0.000000 15 H 3.759501 3.366196 2.972206 2.190698 0.000000 16 H 4.247383 4.437282 2.536006 2.972206 1.810632 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 1.205461 1.066627 0.178881 2 6 0 0.000000 1.387589 -0.415420 3 6 0 -1.205461 1.066627 0.178881 4 6 0 -1.205461 -1.066627 0.178881 5 6 0 0.000000 -1.387589 -0.415420 6 6 0 1.205461 -1.066627 0.178881 7 1 0 2.123691 1.268003 -0.340380 8 1 0 0.000000 1.574432 -1.475747 9 1 0 0.000000 -1.574432 -1.475747 10 1 0 1.277900 -1.095349 1.251228 11 1 0 2.123691 -1.268003 -0.340380 12 1 0 1.277900 1.095349 1.251228 13 1 0 -2.123691 1.268003 -0.340380 14 1 0 -1.277900 1.095349 1.251228 15 1 0 -1.277900 -1.095349 1.251228 16 1 0 -2.123691 -1.268003 -0.340380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5384401 3.7722212 2.3878170 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 228.9988442244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602759698 A.U. after 9 cycles Convg = 0.3275D-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 0.000051318 0.000244001 0.000058493 2 6 0.000914608 0.000879704 -0.001034957 3 6 -0.000117039 0.000130804 -0.000186504 4 6 -0.000167200 -0.000193989 -0.000001968 5 6 0.000545556 -0.001509881 0.000322723 6 6 0.000001157 -0.000080792 0.000243029 7 1 0.000279195 0.000298295 -0.000377621 8 1 0.000044760 -0.000813323 0.000345026 9 1 0.000274690 0.000675454 -0.000500846 10 1 -0.000673388 0.000292487 0.000176597 11 1 0.000151674 -0.000527398 0.000091509 12 1 -0.000693607 0.000161569 0.000250980 13 1 0.000318281 0.000324575 -0.000320742 14 1 -0.000570492 0.000244347 0.000430138 15 1 -0.000550273 0.000375264 0.000355755 16 1 0.000190760 -0.000501118 0.000148388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509881 RMS 0.000472347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000852921 RMS 0.000287457 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 0.01348 0.01383 0.01679 0.01929 Eigenvalues --- 0.03960 0.04058 0.05239 0.05296 0.06249 Eigenvalues --- 0.06336 0.06386 0.06573 0.06695 0.07021 Eigenvalues --- 0.07855 0.07997 0.08190 0.08277 0.08656 Eigenvalues --- 0.09814 0.09944 0.14982 0.15004 0.15918 Eigenvalues --- 0.17191 0.19231 0.28524 0.34440 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34582 0.34618 0.38100 0.38184 0.40062 Eigenvalues --- 0.41650 0.469031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00909 -0.00116 0.00000 A5 A6 A7 A8 A9 1 0.00423 -0.00423 -0.00861 0.01059 -0.00909 A10 A11 A12 A13 A14 1 -0.00986 0.01316 0.00116 0.00861 -0.01316 A15 A16 A17 A18 A19 1 0.00986 0.00909 -0.01059 -0.00116 0.00000 A20 A21 A22 A23 A24 1 0.00423 -0.00423 -0.00909 0.01059 0.00116 A25 A26 A27 A28 A29 1 0.00861 0.00986 -0.01316 -0.00861 0.01316 A30 D1 D2 D3 D4 1 -0.00986 -0.08416 -0.08332 -0.08996 -0.08912 D5 D6 D7 D8 D9 1 -0.09745 -0.08416 -0.08996 -0.09661 -0.08332 D10 D11 D12 D13 D14 1 -0.08912 0.20358 0.21067 0.20772 0.20772 D15 D16 D17 D18 D19 1 0.21481 0.21185 0.21067 0.21776 0.21481 D20 D21 D22 D23 D24 1 -0.09745 -0.09661 -0.08996 -0.08912 -0.08416 D25 D26 D27 D28 D29 1 -0.08332 -0.08996 -0.08416 -0.08912 -0.08332 D30 D31 D32 D33 D34 1 -0.09745 -0.09661 0.20358 0.21067 0.20772 D35 D36 D37 D38 D39 1 0.20772 0.21481 0.21185 0.21067 0.21776 D40 D41 D42 1 0.21481 -0.09745 -0.09661 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05212 0.00298 0.00000 0.00574 2 R2 0.00454 0.00000 0.00044 0.01348 3 R3 0.00340 0.00000 0.00000 0.01383 4 R4 -0.05212 -0.00298 0.00045 0.01679 5 R5 0.00000 0.00000 0.00000 0.01929 6 R6 0.58400 0.00000 0.00000 0.03960 7 R7 -0.00454 0.00000 0.00000 0.04058 8 R8 -0.00340 0.00000 0.00000 0.05239 9 R9 -0.05212 0.00298 0.00000 0.05296 10 R10 -0.00340 0.00000 0.00000 0.06249 11 R11 -0.00454 0.00000 -0.00012 0.06336 12 R12 0.05212 -0.00298 0.00000 0.06386 13 R13 0.00000 0.00000 0.00000 0.06573 14 R14 0.00340 0.00000 0.00000 0.06695 15 R15 0.00454 0.00000 0.00030 0.07021 16 R16 -0.58400 0.00000 0.00000 0.07855 17 A1 -0.04403 -0.01059 0.00041 0.07997 18 A2 -0.01430 0.00909 0.00000 0.08190 19 A3 -0.02051 -0.00116 0.00000 0.08277 20 A4 0.00000 0.00000 0.00000 0.08656 21 A5 -0.00784 0.00423 0.00000 0.09814 22 A6 0.00784 -0.00423 -0.00004 0.09944 23 A7 -0.11020 -0.00861 0.00000 0.14982 24 A8 0.04403 0.01059 0.00000 0.15004 25 A9 0.01430 -0.00909 0.00000 0.15918 26 A10 -0.04207 -0.00986 0.00043 0.17191 27 A11 0.00073 0.01316 0.00000 0.19231 28 A12 0.02051 0.00116 0.00131 0.28524 29 A13 -0.11020 0.00861 -0.00112 0.34440 30 A14 0.00073 -0.01316 0.00000 0.34444 31 A15 -0.04207 0.00986 0.00000 0.34444 32 A16 0.01430 0.00909 0.00000 0.34444 33 A17 0.04403 -0.01059 0.00000 0.34451 34 A18 0.02051 -0.00116 0.00000 0.34451 35 A19 0.00000 0.00000 0.00000 0.34451 36 A20 0.00784 0.00423 -0.00097 0.34582 37 A21 -0.00784 -0.00423 0.00000 0.34618 38 A22 -0.01430 -0.00909 0.00000 0.38100 39 A23 -0.04403 0.01059 -0.00113 0.38184 40 A24 -0.02051 0.00116 0.00000 0.40062 41 A25 0.11020 0.00861 0.00000 0.41650 42 A26 0.04207 0.00986 -0.00112 0.46903 43 A27 -0.00073 -0.01316 0.000001000.00000 44 A28 0.11020 -0.00861 0.000001000.00000 45 A29 -0.00073 0.01316 0.000001000.00000 46 A30 0.04207 -0.00986 0.000001000.00000 47 D1 0.16454 -0.08416 0.000001000.00000 48 D2 0.16298 -0.08332 0.000001000.00000 49 D3 -0.00422 -0.08996 0.000001000.00000 50 D4 -0.00578 -0.08912 0.000001000.00000 51 D5 0.05586 -0.09745 0.000001000.00000 52 D6 0.16454 -0.08416 0.000001000.00000 53 D7 -0.00422 -0.08996 0.000001000.00000 54 D8 0.05430 -0.09661 0.000001000.00000 55 D9 0.16298 -0.08332 0.000001000.00000 56 D10 -0.00578 -0.08912 0.000001000.00000 57 D11 0.00000 0.20358 0.000001000.00000 58 D12 -0.00356 0.21067 0.000001000.00000 59 D13 0.01254 0.20772 0.000001000.00000 60 D14 -0.01254 0.20772 0.000001000.00000 61 D15 -0.01610 0.21481 0.000001000.00000 62 D16 0.00000 0.21185 0.000001000.00000 63 D17 0.00356 0.21067 0.000001000.00000 64 D18 0.00000 0.21776 0.000001000.00000 65 D19 0.01610 0.21481 0.000001000.00000 66 D20 -0.05586 -0.09745 0.000001000.00000 67 D21 -0.05430 -0.09661 0.000001000.00000 68 D22 0.00422 -0.08996 0.000001000.00000 69 D23 0.00578 -0.08912 0.000001000.00000 70 D24 -0.16454 -0.08416 0.000001000.00000 71 D25 -0.16298 -0.08332 0.000001000.00000 72 D26 0.00422 -0.08996 0.000001000.00000 73 D27 -0.16454 -0.08416 0.000001000.00000 74 D28 0.00578 -0.08912 0.000001000.00000 75 D29 -0.16298 -0.08332 0.000001000.00000 76 D30 0.05586 -0.09745 0.000001000.00000 77 D31 0.05430 -0.09661 0.000001000.00000 78 D32 0.00000 0.20358 0.000001000.00000 79 D33 -0.00356 0.21067 0.000001000.00000 80 D34 0.01254 0.20772 0.000001000.00000 81 D35 -0.01254 0.20772 0.000001000.00000 82 D36 -0.01610 0.21481 0.000001000.00000 83 D37 0.00000 0.21185 0.000001000.00000 84 D38 0.00356 0.21067 0.000001000.00000 85 D39 0.00000 0.21776 0.000001000.00000 86 D40 0.01610 0.21481 0.000001000.00000 87 D41 -0.05586 -0.09745 0.000001000.00000 88 D42 -0.05430 -0.09661 0.000001000.00000 RFO step: Lambda0=5.743404240D-03 Lambda=-4.91628131D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00379818 RMS(Int)= 0.00001671 Iteration 2 RMS(Cart)= 0.00001595 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61121 -0.00017 0.00000 -0.00049 -0.00033 2.61088 R2 2.02944 -0.00001 0.00000 -0.00030 -0.00030 2.02914 R3 2.03179 -0.00073 0.00000 -0.00220 -0.00349 2.02830 R4 2.61121 -0.00017 0.00000 -0.00047 -0.00033 2.61088 R5 2.03460 -0.00034 0.00000 0.00002 0.00002 2.03461 R6 4.03127 0.00085 0.00000 0.00800 0.00782 4.03909 R7 2.02944 -0.00001 0.00000 -0.00030 -0.00030 2.02914 R8 2.03179 -0.00073 0.00000 -0.00220 -0.00349 2.02830 R9 2.61121 -0.00017 0.00000 -0.00049 -0.00033 2.61088 R10 2.03179 -0.00073 0.00000 -0.00220 -0.00349 2.02830 R11 2.02944 -0.00001 0.00000 -0.00030 -0.00030 2.02914 R12 2.61121 -0.00017 0.00000 -0.00047 -0.00033 2.61088 R13 2.03460 -0.00034 0.00000 0.00002 0.00002 2.03461 R14 2.03179 -0.00073 0.00000 -0.00220 -0.00349 2.02830 R15 2.02944 -0.00001 0.00000 -0.00030 -0.00030 2.02914 R16 4.03127 0.00085 0.00000 0.00800 0.00782 4.03909 A1 2.08794 -0.00005 0.00000 0.00106 0.00110 2.08903 A2 2.07320 0.00007 0.00000 0.00070 0.00147 2.07467 A3 2.00383 -0.00013 0.00000 -0.00090 -0.00204 2.00179 A4 2.12014 0.00061 0.00000 0.00004 -0.00044 2.11970 A5 2.05316 -0.00034 0.00000 -0.00112 -0.00086 2.05231 A6 2.05316 -0.00034 0.00000 -0.00109 -0.00086 2.05231 A7 1.80522 -0.00004 0.00000 -0.00179 -0.00180 1.80342 A8 2.08794 -0.00005 0.00000 0.00098 0.00110 2.08903 A9 2.07320 0.00007 0.00000 0.00077 0.00147 2.07467 A10 1.75943 0.00035 0.00000 0.00048 0.00064 1.76007 A11 1.59751 -0.00010 0.00000 -0.00039 0.00004 1.59755 A12 2.00383 -0.00013 0.00000 -0.00091 -0.00204 2.00179 A13 1.80522 -0.00004 0.00000 -0.00185 -0.00180 1.80342 A14 1.59751 -0.00010 0.00000 -0.00029 0.00004 1.59755 A15 1.75943 0.00035 0.00000 0.00041 0.00064 1.76007 A16 2.07320 0.00007 0.00000 0.00070 0.00147 2.07467 A17 2.08794 -0.00005 0.00000 0.00106 0.00110 2.08903 A18 2.00383 -0.00013 0.00000 -0.00090 -0.00204 2.00179 A19 2.12014 0.00061 0.00000 0.00004 -0.00044 2.11970 A20 2.05316 -0.00034 0.00000 -0.00112 -0.00086 2.05231 A21 2.05316 -0.00034 0.00000 -0.00109 -0.00086 2.05231 A22 2.07320 0.00007 0.00000 0.00077 0.00147 2.07467 A23 2.08794 -0.00005 0.00000 0.00098 0.00110 2.08903 A24 2.00383 -0.00013 0.00000 -0.00091 -0.00204 2.00179 A25 1.80522 -0.00004 0.00000 -0.00185 -0.00180 1.80342 A26 1.75943 0.00035 0.00000 0.00041 0.00064 1.76007 A27 1.59751 -0.00010 0.00000 -0.00029 0.00004 1.59755 A28 1.80522 -0.00004 0.00000 -0.00179 -0.00180 1.80342 A29 1.59751 -0.00010 0.00000 -0.00039 0.00004 1.59755 A30 1.75943 0.00035 0.00000 0.00048 0.00064 1.76007 D1 3.06701 0.00012 0.00000 0.00384 0.00405 3.07105 D2 0.28929 0.00045 0.00000 0.01079 0.01084 0.30013 D3 -0.60357 -0.00015 0.00000 0.00534 0.00453 -0.59904 D4 2.90189 0.00018 0.00000 0.01229 0.01133 2.91322 D5 -1.13050 0.00026 0.00000 -0.00341 -0.00399 -1.13448 D6 -3.06701 -0.00012 0.00000 -0.00322 -0.00405 -3.07105 D7 0.60357 0.00015 0.00000 -0.00468 -0.00453 0.59904 D8 1.64722 -0.00007 0.00000 -0.01037 -0.01078 1.63644 D9 -0.28929 -0.00045 0.00000 -0.01017 -0.01084 -0.30013 D10 -2.90189 -0.00018 0.00000 -0.01164 -0.01133 -2.91322 D11 0.00000 0.00000 0.00000 -0.00075 0.00000 0.00000 D12 2.09628 0.00004 0.00000 -0.00042 0.00124 2.09752 D13 -2.16889 -0.00008 0.00000 -0.00136 -0.00077 -2.16966 D14 2.16889 0.00008 0.00000 -0.00017 0.00077 2.16966 D15 -2.01801 0.00011 0.00000 0.00016 0.00201 -2.01601 D16 0.00000 0.00000 0.00000 -0.00078 0.00000 0.00000 D17 -2.09628 -0.00004 0.00000 -0.00113 -0.00124 -2.09752 D18 0.00000 0.00000 0.00000 -0.00080 0.00000 0.00000 D19 2.01801 -0.00011 0.00000 -0.00174 -0.00201 2.01601 D20 1.13050 -0.00026 0.00000 0.00413 0.00399 1.13448 D21 -1.64722 0.00007 0.00000 0.01107 0.01078 -1.63644 D22 -0.60357 -0.00015 0.00000 0.00534 0.00453 -0.59904 D23 2.90189 0.00018 0.00000 0.01229 0.01133 2.91322 D24 3.06701 0.00012 0.00000 0.00384 0.00405 3.07105 D25 0.28929 0.00045 0.00000 0.01079 0.01084 0.30013 D26 0.60357 0.00015 0.00000 -0.00468 -0.00453 0.59904 D27 -3.06701 -0.00012 0.00000 -0.00322 -0.00405 -3.07105 D28 -2.90189 -0.00018 0.00000 -0.01164 -0.01133 -2.91322 D29 -0.28929 -0.00045 0.00000 -0.01017 -0.01084 -0.30013 D30 1.13050 -0.00026 0.00000 0.00413 0.00399 1.13448 D31 -1.64722 0.00007 0.00000 0.01107 0.01078 -1.63644 D32 0.00000 0.00000 0.00000 -0.00075 0.00000 0.00000 D33 -2.09628 -0.00004 0.00000 -0.00113 -0.00124 -2.09752 D34 2.16889 0.00008 0.00000 -0.00017 0.00077 2.16966 D35 -2.16889 -0.00008 0.00000 -0.00136 -0.00077 -2.16966 D36 2.01801 -0.00011 0.00000 -0.00174 -0.00201 2.01601 D37 0.00000 0.00000 0.00000 -0.00078 0.00000 0.00000 D38 2.09628 0.00004 0.00000 -0.00042 0.00124 2.09752 D39 0.00000 0.00000 0.00000 -0.00080 0.00000 0.00000 D40 -2.01801 0.00011 0.00000 0.00016 0.00201 -2.01601 D41 -1.13050 0.00026 0.00000 -0.00341 -0.00399 -1.13448 D42 1.64722 -0.00007 0.00000 -0.01037 -0.01078 1.63644 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.020311 0.001800 NO RMS Displacement 0.003898 0.001200 NO Predicted change in Energy=-2.269451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085764 -0.580925 0.232294 2 6 0 0.095213 0.337889 1.248114 3 6 0 1.189959 0.276824 2.088749 4 6 0 0.905499 -1.565029 3.135226 5 6 0 -0.274024 -2.052890 2.606473 6 6 0 -0.370223 -2.422777 1.278771 7 1 0 -0.978805 -0.546753 -0.362941 8 1 0 -0.771460 0.873570 1.596173 9 1 0 -1.187505 -1.820292 3.126732 10 1 0 0.484632 -2.860433 0.799486 11 1 0 -1.317038 -2.736785 0.881360 12 1 0 0.776734 -0.969099 -0.275104 13 1 0 1.269686 0.965049 2.909105 14 1 0 2.129141 -0.059791 1.692945 15 1 0 1.837039 -1.951124 2.767535 16 1 0 0.931453 -1.224983 4.153406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381616 0.000000 3 C 2.410317 1.381616 0.000000 4 C 3.221503 2.799795 2.137394 0.000000 5 C 2.799795 2.774401 2.799795 1.381616 0.000000 6 C 2.137394 2.799795 3.221503 2.410317 1.381616 7 H 1.073776 2.128757 3.375292 4.101787 3.403319 8 H 2.108530 1.076671 2.108530 3.335812 3.135653 9 H 3.335812 3.135653 3.335812 2.108530 1.076671 10 H 2.417275 3.253026 3.464400 2.703864 2.119642 11 H 2.566136 3.403319 4.101787 3.375292 2.128757 12 H 1.073328 2.119642 2.703864 3.464400 3.253026 13 H 3.375292 2.128757 1.073776 2.566136 3.403319 14 H 2.703864 2.119642 1.073328 2.417275 3.253026 15 H 3.464400 3.253026 2.417275 1.073328 2.119642 16 H 4.101787 3.403319 2.566136 1.073776 2.128757 6 7 8 9 10 6 C 0.000000 7 H 2.566136 0.000000 8 H 3.335812 2.428670 0.000000 9 H 2.108530 3.720655 3.126115 0.000000 10 H 1.073328 2.974222 4.019360 3.048608 0.000000 11 H 1.073776 2.541441 3.720655 2.428670 1.807763 12 H 2.417275 1.807763 3.048608 4.019360 2.194815 13 H 4.101787 4.248240 2.428670 3.720655 4.438593 14 H 3.464400 3.758074 3.048608 4.019360 3.368423 15 H 2.703864 4.438593 4.019360 3.048608 2.555203 16 H 3.375292 4.950400 3.720655 2.428670 3.758074 11 12 13 14 15 11 H 0.000000 12 H 2.974222 0.000000 13 H 4.950400 3.758074 0.000000 14 H 4.438593 2.555203 1.807763 0.000000 15 H 3.758074 3.368423 2.974222 2.194815 0.000000 16 H 4.248240 4.438593 2.541441 2.974222 1.807763 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 1.205158 1.068697 0.179426 2 6 0 0.000000 1.387200 -0.416403 3 6 0 -1.205158 1.068697 0.179426 4 6 0 -1.205158 -1.068697 0.179426 5 6 0 0.000000 -1.387200 -0.416403 6 6 0 1.205158 -1.068697 0.179426 7 1 0 2.124120 1.270720 -0.337962 8 1 0 0.000000 1.563058 -1.478615 9 1 0 0.000000 -1.563058 -1.478615 10 1 0 1.277602 -1.097407 1.249922 11 1 0 2.124120 -1.270720 -0.337962 12 1 0 1.277602 1.097407 1.249922 13 1 0 -2.124120 1.270720 -0.337962 14 1 0 -1.277602 1.097407 1.249922 15 1 0 -1.277602 -1.097407 1.249922 16 1 0 -2.124120 -1.270720 -0.337962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5386202 3.7669734 2.3863556 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 228.9732936363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602784454 A.U. after 9 cycles Convg = 0.2482D-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 -0.001057294 0.000424184 0.000478141 2 6 0.000828242 0.000258388 -0.000688537 3 6 -0.001014552 0.000452922 0.000540340 4 6 -0.001012082 0.000468917 0.000531252 5 6 0.000649905 -0.000896326 -0.000032468 6 6 -0.001054824 0.000440179 0.000469053 7 1 -0.000033541 0.000234332 -0.000167020 8 1 0.000224589 -0.000317184 -0.000007783 9 1 0.000288371 0.000095801 -0.000242427 10 1 0.000581414 -0.000237878 -0.000274286 11 1 -0.000107867 -0.000246926 0.000106414 12 1 0.000579635 -0.000249397 -0.000267741 13 1 0.000033150 0.000279172 -0.000069969 14 1 0.000567126 -0.000257808 -0.000285945 15 1 0.000568905 -0.000246289 -0.000292489 16 1 -0.000041176 -0.000202085 0.000203465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057294 RMS 0.000480380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000682545 RMS 0.000245096 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 --- 0.00574 0.01387 0.01560 0.01934 0.02173 Eigenvalues --- 0.03960 0.04054 0.05234 0.05297 0.06252 Eigenvalues --- 0.06306 0.06387 0.06560 0.06695 0.07008 Eigenvalues --- 0.07840 0.07850 0.08182 0.08271 0.08652 Eigenvalues --- 0.09801 0.09940 0.14948 0.14970 0.15890 Eigenvalues --- 0.16664 0.19213 0.26570 0.34444 0.34444 Eigenvalues --- 0.34444 0.34451 0.34451 0.34451 0.34481 Eigenvalues --- 0.34618 0.34790 0.37538 0.38100 0.40058 Eigenvalues --- 0.41656 0.454751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.01061 0.00910 -0.00117 0.00000 A5 A6 A7 A8 A9 1 0.00430 -0.00430 -0.00864 0.01061 -0.00910 A10 A11 A12 A13 A14 1 -0.00987 0.01319 0.00117 0.00864 -0.01319 A15 A16 A17 A18 A19 1 0.00987 0.00910 -0.01061 -0.00117 0.00000 A20 A21 A22 A23 A24 1 0.00430 -0.00430 -0.00910 0.01061 0.00117 A25 A26 A27 A28 A29 1 0.00864 0.00987 -0.01319 -0.00864 0.01319 A30 D1 D2 D3 D4 1 -0.00987 -0.08409 -0.08322 -0.08993 -0.08906 D5 D6 D7 D8 D9 1 -0.09743 -0.08409 -0.08993 -0.09656 -0.08322 D10 D11 D12 D13 D14 1 -0.08906 0.20358 0.21070 0.20773 0.20773 D15 D16 D17 D18 D19 1 0.21485 0.21188 0.21070 0.21782 0.21485 D20 D21 D22 D23 D24 1 -0.09743 -0.09656 -0.08993 -0.08906 -0.08409 D25 D26 D27 D28 D29 1 -0.08322 -0.08993 -0.08409 -0.08906 -0.08322 D30 D31 D32 D33 D34 1 -0.09743 -0.09656 0.20358 0.21070 0.20773 D35 D36 D37 D38 D39 1 0.20773 0.21485 0.21188 0.21070 0.21782 D40 D41 D42 1 0.21485 -0.09743 -0.09656 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 0.01387 3 R3 0.00340 0.00000 0.00014 0.01560 4 R4 -0.05216 -0.00298 0.00000 0.01934 5 R5 0.00000 0.00000 0.00032 0.02173 6 R6 0.58389 0.00000 0.00000 0.03960 7 R7 -0.00454 0.00000 0.00000 0.04054 8 R8 -0.00340 0.00000 0.00000 0.05234 9 R9 -0.05216 0.00298 0.00000 0.05297 10 R10 -0.00340 0.00000 0.00000 0.06252 11 R11 -0.00454 0.00000 -0.00010 0.06306 12 R12 0.05216 -0.00298 0.00000 0.06387 13 R13 0.00000 0.00000 0.00000 0.06560 14 R14 0.00340 0.00000 0.00000 0.06695 15 R15 0.00454 0.00000 -0.00024 0.07008 16 R16 -0.58389 0.00000 0.00008 0.07840 17 A1 -0.04396 -0.01061 0.00000 0.07850 18 A2 -0.01421 0.00910 0.00000 0.08182 19 A3 -0.02044 -0.00117 0.00000 0.08271 20 A4 0.00000 0.00000 0.00000 0.08652 21 A5 -0.00782 0.00430 0.00000 0.09801 22 A6 0.00782 -0.00430 -0.00013 0.09940 23 A7 -0.11018 -0.00864 0.00000 0.14948 24 A8 0.04396 0.01061 0.00000 0.14970 25 A9 0.01421 -0.00910 0.00000 0.15890 26 A10 -0.04191 -0.00987 0.00029 0.16664 27 A11 0.00079 0.01319 0.00000 0.19213 28 A12 0.02044 0.00117 0.00124 0.26570 29 A13 -0.11018 0.00864 0.00000 0.34444 30 A14 0.00079 -0.01319 0.00000 0.34444 31 A15 -0.04191 0.00987 0.00000 0.34444 32 A16 0.01421 0.00910 0.00000 0.34451 33 A17 0.04396 -0.01061 0.00000 0.34451 34 A18 0.02044 -0.00117 0.00000 0.34451 35 A19 0.00000 0.00000 -0.00033 0.34481 36 A20 0.00782 0.00430 0.00000 0.34618 37 A21 -0.00782 -0.00430 0.00123 0.34790 38 A22 -0.01421 -0.00910 -0.00124 0.37538 39 A23 -0.04396 0.01061 0.00000 0.38100 40 A24 -0.02044 0.00117 0.00000 0.40058 41 A25 0.11018 0.00864 0.00000 0.41656 42 A26 0.04191 0.00987 -0.00053 0.45475 43 A27 -0.00079 -0.01319 0.000001000.00000 44 A28 0.11018 -0.00864 0.000001000.00000 45 A29 -0.00079 0.01319 0.000001000.00000 46 A30 0.04191 -0.00987 0.000001000.00000 47 D1 0.16465 -0.08409 0.000001000.00000 48 D2 0.16307 -0.08322 0.000001000.00000 49 D3 -0.00424 -0.08993 0.000001000.00000 50 D4 -0.00582 -0.08906 0.000001000.00000 51 D5 0.05598 -0.09743 0.000001000.00000 52 D6 0.16465 -0.08409 0.000001000.00000 53 D7 -0.00424 -0.08993 0.000001000.00000 54 D8 0.05439 -0.09656 0.000001000.00000 55 D9 0.16307 -0.08322 0.000001000.00000 56 D10 -0.00582 -0.08906 0.000001000.00000 57 D11 0.00000 0.20358 0.000001000.00000 58 D12 -0.00357 0.21070 0.000001000.00000 59 D13 0.01249 0.20773 0.000001000.00000 60 D14 -0.01249 0.20773 0.000001000.00000 61 D15 -0.01606 0.21485 0.000001000.00000 62 D16 0.00000 0.21188 0.000001000.00000 63 D17 0.00357 0.21070 0.000001000.00000 64 D18 0.00000 0.21782 0.000001000.00000 65 D19 0.01606 0.21485 0.000001000.00000 66 D20 -0.05598 -0.09743 0.000001000.00000 67 D21 -0.05439 -0.09656 0.000001000.00000 68 D22 0.00424 -0.08993 0.000001000.00000 69 D23 0.00582 -0.08906 0.000001000.00000 70 D24 -0.16465 -0.08409 0.000001000.00000 71 D25 -0.16307 -0.08322 0.000001000.00000 72 D26 0.00424 -0.08993 0.000001000.00000 73 D27 -0.16465 -0.08409 0.000001000.00000 74 D28 0.00582 -0.08906 0.000001000.00000 75 D29 -0.16307 -0.08322 0.000001000.00000 76 D30 0.05598 -0.09743 0.000001000.00000 77 D31 0.05439 -0.09656 0.000001000.00000 78 D32 0.00000 0.20358 0.000001000.00000 79 D33 -0.00357 0.21070 0.000001000.00000 80 D34 0.01249 0.20773 0.000001000.00000 81 D35 -0.01249 0.20773 0.000001000.00000 82 D36 -0.01606 0.21485 0.000001000.00000 83 D37 0.00000 0.21188 0.000001000.00000 84 D38 0.00357 0.21070 0.000001000.00000 85 D39 0.00000 0.21782 0.000001000.00000 86 D40 0.01606 0.21485 0.000001000.00000 87 D41 -0.05598 -0.09743 0.000001000.00000 88 D42 -0.05439 -0.09656 0.000001000.00000 RFO step: Lambda0=5.741892073D-03 Lambda=-2.28290496D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00205058 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61088 -0.00013 0.00000 -0.00062 -0.00051 2.61036 R2 2.02914 0.00013 0.00000 0.00030 0.00030 2.02944 R3 2.02830 0.00068 0.00000 0.00206 0.00118 2.02947 R4 2.61088 -0.00013 0.00000 -0.00061 -0.00051 2.61036 R5 2.03461 -0.00034 0.00000 -0.00055 -0.00055 2.03406 R6 4.03909 0.00048 0.00000 0.00787 0.00775 4.04684 R7 2.02914 0.00013 0.00000 0.00030 0.00030 2.02944 R8 2.02830 0.00068 0.00000 0.00206 0.00118 2.02947 R9 2.61088 -0.00013 0.00000 -0.00062 -0.00051 2.61036 R10 2.02830 0.00068 0.00000 0.00206 0.00118 2.02947 R11 2.02914 0.00013 0.00000 0.00030 0.00030 2.02944 R12 2.61088 -0.00013 0.00000 -0.00061 -0.00051 2.61036 R13 2.03461 -0.00034 0.00000 -0.00055 -0.00055 2.03406 R14 2.02830 0.00068 0.00000 0.00206 0.00118 2.02947 R15 2.02914 0.00013 0.00000 0.00030 0.00030 2.02944 R16 4.03909 0.00048 0.00000 0.00787 0.00775 4.04684 A1 2.08903 -0.00008 0.00000 0.00019 0.00021 2.08925 A2 2.07467 -0.00002 0.00000 0.00038 0.00090 2.07558 A3 2.00179 0.00003 0.00000 0.00079 0.00001 2.00180 A4 2.11970 0.00067 0.00000 0.00313 0.00281 2.12250 A5 2.05231 -0.00035 0.00000 -0.00146 -0.00127 2.05103 A6 2.05231 -0.00035 0.00000 -0.00144 -0.00127 2.05103 A7 1.80342 -0.00002 0.00000 -0.00088 -0.00089 1.80253 A8 2.08903 -0.00008 0.00000 0.00013 0.00021 2.08925 A9 2.07467 -0.00002 0.00000 0.00043 0.00090 2.07558 A10 1.76007 0.00030 0.00000 0.00129 0.00140 1.76147 A11 1.59755 -0.00014 0.00000 -0.00310 -0.00281 1.59474 A12 2.00179 0.00003 0.00000 0.00078 0.00001 2.00180 A13 1.80342 -0.00002 0.00000 -0.00092 -0.00089 1.80253 A14 1.59755 -0.00014 0.00000 -0.00303 -0.00281 1.59474 A15 1.76007 0.00030 0.00000 0.00124 0.00140 1.76147 A16 2.07467 -0.00002 0.00000 0.00038 0.00090 2.07558 A17 2.08903 -0.00008 0.00000 0.00019 0.00021 2.08925 A18 2.00179 0.00003 0.00000 0.00079 0.00001 2.00180 A19 2.11970 0.00067 0.00000 0.00313 0.00281 2.12250 A20 2.05231 -0.00035 0.00000 -0.00146 -0.00127 2.05103 A21 2.05231 -0.00035 0.00000 -0.00144 -0.00127 2.05103 A22 2.07467 -0.00002 0.00000 0.00043 0.00090 2.07558 A23 2.08903 -0.00008 0.00000 0.00013 0.00021 2.08925 A24 2.00179 0.00003 0.00000 0.00078 0.00001 2.00180 A25 1.80342 -0.00002 0.00000 -0.00092 -0.00089 1.80253 A26 1.76007 0.00030 0.00000 0.00124 0.00140 1.76147 A27 1.59755 -0.00014 0.00000 -0.00303 -0.00281 1.59474 A28 1.80342 -0.00002 0.00000 -0.00088 -0.00089 1.80253 A29 1.59755 -0.00014 0.00000 -0.00310 -0.00281 1.59474 A30 1.76007 0.00030 0.00000 0.00129 0.00140 1.76147 D1 3.07105 0.00000 0.00000 0.00138 0.00153 3.07258 D2 0.30013 0.00019 0.00000 0.00101 0.00104 0.30117 D3 -0.59904 -0.00014 0.00000 0.00443 0.00388 -0.59516 D4 2.91322 0.00005 0.00000 0.00405 0.00340 2.91662 D5 -1.13448 0.00032 0.00000 0.00009 -0.00031 -1.13479 D6 -3.07105 0.00000 0.00000 -0.00096 -0.00153 -3.07258 D7 0.59904 0.00014 0.00000 -0.00398 -0.00388 0.59516 D8 1.63644 0.00013 0.00000 0.00046 0.00017 1.63661 D9 -0.30013 -0.00019 0.00000 -0.00059 -0.00104 -0.30117 D10 -2.91322 -0.00005 0.00000 -0.00361 -0.00340 -2.91662 D11 0.00000 0.00000 0.00000 -0.00051 0.00000 0.00000 D12 2.09752 -0.00007 0.00000 -0.00115 -0.00002 2.09751 D13 -2.16966 -0.00003 0.00000 -0.00087 -0.00047 -2.17012 D14 2.16966 0.00003 0.00000 -0.00017 0.00047 2.17012 D15 -2.01601 -0.00003 0.00000 -0.00081 0.00045 -2.01556 D16 0.00000 0.00000 0.00000 -0.00053 0.00000 0.00000 D17 -2.09752 0.00007 0.00000 0.00009 0.00002 -2.09751 D18 0.00000 0.00000 0.00000 -0.00055 0.00000 0.00000 D19 2.01601 0.00003 0.00000 -0.00027 -0.00045 2.01556 D20 1.13448 -0.00032 0.00000 0.00040 0.00031 1.13479 D21 -1.63644 -0.00013 0.00000 0.00003 -0.00017 -1.63661 D22 -0.59904 -0.00014 0.00000 0.00443 0.00388 -0.59516 D23 2.91322 0.00005 0.00000 0.00405 0.00340 2.91662 D24 3.07105 0.00000 0.00000 0.00138 0.00153 3.07258 D25 0.30013 0.00019 0.00000 0.00101 0.00104 0.30117 D26 0.59904 0.00014 0.00000 -0.00398 -0.00388 0.59516 D27 -3.07105 0.00000 0.00000 -0.00096 -0.00153 -3.07258 D28 -2.91322 -0.00005 0.00000 -0.00361 -0.00340 -2.91662 D29 -0.30013 -0.00019 0.00000 -0.00059 -0.00104 -0.30117 D30 1.13448 -0.00032 0.00000 0.00040 0.00031 1.13479 D31 -1.63644 -0.00013 0.00000 0.00003 -0.00017 -1.63661 D32 0.00000 0.00000 0.00000 -0.00051 0.00000 0.00000 D33 -2.09752 0.00007 0.00000 0.00009 0.00002 -2.09751 D34 2.16966 0.00003 0.00000 -0.00017 0.00047 2.17012 D35 -2.16966 -0.00003 0.00000 -0.00087 -0.00047 -2.17012 D36 2.01601 0.00003 0.00000 -0.00027 -0.00045 2.01556 D37 0.00000 0.00000 0.00000 -0.00053 0.00000 0.00000 D38 2.09752 -0.00007 0.00000 -0.00115 -0.00002 2.09751 D39 0.00000 0.00000 0.00000 -0.00055 0.00000 0.00000 D40 -2.01601 -0.00003 0.00000 -0.00081 0.00045 -2.01556 D41 -1.13448 0.00032 0.00000 0.00009 -0.00031 -1.13479 D42 1.63644 0.00013 0.00000 0.00046 0.00017 1.63661 Item Value Threshold Converged? Maximum Force 0.000683 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.006522 0.001800 NO RMS Displacement 0.002017 0.001200 NO Predicted change in Energy=-1.051581D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086083 -0.579316 0.230848 2 6 0 0.096275 0.338165 1.247258 3 6 0 1.190391 0.278938 2.088398 4 6 0 0.905385 -1.566450 3.136884 5 6 0 -0.273175 -2.053990 2.606398 6 6 0 -0.371089 -2.424704 1.279334 7 1 0 -0.979160 -0.543471 -0.364521 8 1 0 -0.770298 0.873304 1.595497 9 1 0 -1.186411 -1.821000 3.126307 10 1 0 0.484002 -2.860453 0.797345 11 1 0 -1.318339 -2.739629 0.883261 12 1 0 0.775851 -0.970752 -0.276318 13 1 0 1.269581 0.968500 2.907890 14 1 0 2.130365 -0.060027 1.694797 15 1 0 1.838516 -1.949728 2.768459 16 1 0 0.930402 -1.227659 4.155671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381345 0.000000 3 C 2.411737 1.381345 0.000000 4 C 3.225288 2.802303 2.141497 0.000000 5 C 2.802303 2.775997 2.802303 1.381345 0.000000 6 C 2.141497 2.802303 3.225288 2.411737 1.381345 7 H 1.073934 2.128772 3.376405 4.105828 3.406823 8 H 2.107254 1.076379 2.107254 3.337092 3.136575 9 H 3.337092 3.136575 3.337092 2.107254 1.076379 10 H 2.418574 3.253292 3.467215 2.706557 2.120465 11 H 2.571196 3.406823 4.105828 3.376405 2.128772 12 H 1.073951 2.120465 2.706557 3.467215 3.253292 13 H 3.376405 2.128772 1.073934 2.571196 3.406823 14 H 2.706557 2.120465 1.073951 2.418574 3.253292 15 H 3.467215 3.253292 2.418574 1.073951 2.120465 16 H 4.105828 3.406823 2.571196 1.073934 2.128772 6 7 8 9 10 6 C 0.000000 7 H 2.571196 0.000000 8 H 3.337092 2.427456 0.000000 9 H 2.107254 3.723025 3.126628 0.000000 10 H 1.073951 2.976437 4.018862 3.048739 0.000000 11 H 1.073934 2.548551 3.723025 2.427456 1.808428 12 H 2.418574 1.808428 3.048739 4.018862 2.192920 13 H 4.105828 4.248713 2.427456 3.723025 4.442119 14 H 3.467215 3.760804 3.048739 4.018862 3.370210 15 H 2.706557 4.442119 4.018862 3.048739 2.559184 16 H 3.376405 4.954460 3.723025 2.427456 3.760804 11 12 13 14 15 11 H 0.000000 12 H 2.976437 0.000000 13 H 4.954460 3.760804 0.000000 14 H 4.442119 2.559184 1.808428 0.000000 15 H 3.760804 3.370210 2.976437 2.192920 0.000000 16 H 4.248713 4.442119 2.548551 2.976437 1.808428 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 1.205869 1.070748 0.178989 2 6 0 0.000000 1.387999 -0.415442 3 6 0 -1.205869 1.070748 0.178989 4 6 0 -1.205869 -1.070748 0.178989 5 6 0 0.000000 -1.387999 -0.415442 6 6 0 1.205869 -1.070748 0.178989 7 1 0 2.124356 1.274276 -0.338980 8 1 0 0.000000 1.563314 -1.477448 9 1 0 0.000000 -1.563314 -1.477448 10 1 0 1.279592 -1.096460 1.250098 11 1 0 2.124356 -1.274276 -0.338980 12 1 0 1.279592 1.096460 1.250098 13 1 0 -2.124356 1.274276 -0.338980 14 1 0 -1.279592 1.096460 1.250098 15 1 0 -1.279592 -1.096460 1.250098 16 1 0 -2.124356 -1.274276 -0.338980 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354569 3.7595635 2.3818536 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 228.8585988630 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) = -231.602796019 A.U. after 8 cycles Convg = 0.2064D-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 -0.000544918 -0.000117433 0.000266639 2 6 0.000610268 0.000252787 -0.000536162 3 6 -0.000412775 -0.000028585 0.000458936 4 6 -0.000331788 0.000495801 0.000160997 5 6 0.000460796 -0.000715036 0.000013722 6 6 -0.000463930 0.000406953 -0.000031299 7 1 0.000037203 0.000145812 -0.000010733 8 1 0.000051592 -0.000063887 -0.000005935 9 1 0.000063645 0.000014153 -0.000050275 10 1 0.000178390 -0.000148253 0.000040929 11 1 0.000001041 -0.000088330 0.000122298 12 1 0.000211409 0.000065544 -0.000080543 13 1 -0.000029817 0.000100750 -0.000108262 14 1 0.000133941 0.000013457 -0.000193277 15 1 0.000100922 -0.000200340 -0.000071805 16 1 -0.000065979 -0.000133392 0.000024769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715036 RMS 0.000262257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000240530 RMS 0.000107149 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 --- 0.00574 0.01389 0.01720 0.01934 0.02740 Eigenvalues --- 0.03960 0.04038 0.05226 0.05301 0.06160 Eigenvalues --- 0.06262 0.06384 0.06551 0.06691 0.07046 Eigenvalues --- 0.07621 0.07842 0.08178 0.08273 0.08662 Eigenvalues --- 0.09795 0.09955 0.14956 0.14979 0.15357 Eigenvalues --- 0.15873 0.19222 0.23334 0.34444 0.34444 Eigenvalues --- 0.34444 0.34451 0.34451 0.34451 0.34483 Eigenvalues --- 0.34618 0.35112 0.36424 0.38106 0.40067 Eigenvalues --- 0.41660 0.447911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.01059 0.00913 -0.00116 0.00000 A5 A6 A7 A8 A9 1 0.00428 -0.00428 -0.00859 0.01059 -0.00913 A10 A11 A12 A13 A14 1 -0.00989 0.01321 0.00116 0.00859 -0.01321 A15 A16 A17 A18 A19 1 0.00989 0.00913 -0.01059 -0.00116 0.00000 A20 A21 A22 A23 A24 1 0.00428 -0.00428 -0.00913 0.01059 0.00116 A25 A26 A27 A28 A29 1 0.00859 0.00989 -0.01321 -0.00859 0.01321 A30 D1 D2 D3 D4 1 -0.00989 -0.08407 -0.08320 -0.08983 -0.08896 D5 D6 D7 D8 D9 1 -0.09740 -0.08407 -0.08983 -0.09654 -0.08320 D10 D11 D12 D13 D14 1 -0.08896 0.20361 0.21074 0.20775 0.20775 D15 D16 D17 D18 D19 1 0.21487 0.21188 0.21074 0.21787 0.21487 D20 D21 D22 D23 D24 1 -0.09740 -0.09654 -0.08983 -0.08896 -0.08407 D25 D26 D27 D28 D29 1 -0.08320 -0.08983 -0.08407 -0.08896 -0.08320 D30 D31 D32 D33 D34 1 -0.09740 -0.09654 0.20361 0.21074 0.20775 D35 D36 D37 D38 D39 1 0.20775 0.21487 0.21188 0.21074 0.21787 D40 D41 D42 1 0.21487 -0.09740 -0.09654 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 0.01389 3 R3 0.00340 0.00000 -0.00002 0.01720 4 R4 -0.05215 -0.00297 0.00000 0.01934 5 R5 0.00000 0.00000 0.00000 0.02740 6 R6 0.58396 0.00000 0.00000 0.03960 7 R7 -0.00454 0.00000 0.00000 0.04038 8 R8 -0.00340 0.00000 0.00000 0.05226 9 R9 -0.05215 0.00297 0.00000 0.05301 10 R10 -0.00340 0.00000 -0.00011 0.06160 11 R11 -0.00454 0.00000 0.00000 0.06262 12 R12 0.05215 -0.00297 0.00000 0.06384 13 R13 0.00000 0.00000 0.00000 0.06551 14 R14 0.00340 0.00000 0.00000 0.06691 15 R15 0.00454 0.00000 -0.00015 0.07046 16 R16 -0.58396 0.00000 -0.00002 0.07621 17 A1 -0.04397 -0.01059 0.00000 0.07842 18 A2 -0.01394 0.00913 0.00000 0.08178 19 A3 -0.02030 -0.00116 0.00000 0.08273 20 A4 0.00000 0.00000 0.00000 0.08662 21 A5 -0.00778 0.00428 0.00000 0.09795 22 A6 0.00778 -0.00428 0.00003 0.09955 23 A7 -0.11021 -0.00859 0.00000 0.14956 24 A8 0.04397 0.01059 0.00000 0.14979 25 A9 0.01394 -0.00913 0.00053 0.15357 26 A10 -0.04196 -0.00989 0.00000 0.15873 27 A11 0.00094 0.01321 0.00000 0.19222 28 A12 0.02030 0.00116 0.00063 0.23334 29 A13 -0.11021 0.00859 0.00000 0.34444 30 A14 0.00094 -0.01321 0.00000 0.34444 31 A15 -0.04196 0.00989 0.00000 0.34444 32 A16 0.01394 0.00913 0.00000 0.34451 33 A17 0.04397 -0.01059 0.00000 0.34451 34 A18 0.02030 -0.00116 0.00000 0.34451 35 A19 0.00000 0.00000 -0.00016 0.34483 36 A20 0.00778 0.00428 0.00000 0.34618 37 A21 -0.00778 -0.00428 0.00029 0.35112 38 A22 -0.01394 -0.00913 -0.00034 0.36424 39 A23 -0.04397 0.01059 0.00000 0.38106 40 A24 -0.02030 0.00116 0.00000 0.40067 41 A25 0.11021 0.00859 0.00000 0.41660 42 A26 0.04196 0.00989 -0.00026 0.44791 43 A27 -0.00094 -0.01321 0.000001000.00000 44 A28 0.11021 -0.00859 0.000001000.00000 45 A29 -0.00094 0.01321 0.000001000.00000 46 A30 0.04196 -0.00989 0.000001000.00000 47 D1 0.16463 -0.08407 0.000001000.00000 48 D2 0.16306 -0.08320 0.000001000.00000 49 D3 -0.00434 -0.08983 0.000001000.00000 50 D4 -0.00592 -0.08896 0.000001000.00000 51 D5 0.05582 -0.09740 0.000001000.00000 52 D6 0.16463 -0.08407 0.000001000.00000 53 D7 -0.00434 -0.08983 0.000001000.00000 54 D8 0.05425 -0.09654 0.000001000.00000 55 D9 0.16306 -0.08320 0.000001000.00000 56 D10 -0.00592 -0.08896 0.000001000.00000 57 D11 0.00000 0.20361 0.000001000.00000 58 D12 -0.00340 0.21074 0.000001000.00000 59 D13 0.01265 0.20775 0.000001000.00000 60 D14 -0.01265 0.20775 0.000001000.00000 61 D15 -0.01605 0.21487 0.000001000.00000 62 D16 0.00000 0.21188 0.000001000.00000 63 D17 0.00340 0.21074 0.000001000.00000 64 D18 0.00000 0.21787 0.000001000.00000 65 D19 0.01605 0.21487 0.000001000.00000 66 D20 -0.05582 -0.09740 0.000001000.00000 67 D21 -0.05425 -0.09654 0.000001000.00000 68 D22 0.00434 -0.08983 0.000001000.00000 69 D23 0.00592 -0.08896 0.000001000.00000 70 D24 -0.16463 -0.08407 0.000001000.00000 71 D25 -0.16306 -0.08320 0.000001000.00000 72 D26 0.00434 -0.08983 0.000001000.00000 73 D27 -0.16463 -0.08407 0.000001000.00000 74 D28 0.00592 -0.08896 0.000001000.00000 75 D29 -0.16306 -0.08320 0.000001000.00000 76 D30 0.05582 -0.09740 0.000001000.00000 77 D31 0.05425 -0.09654 0.000001000.00000 78 D32 0.00000 0.20361 0.000001000.00000 79 D33 -0.00340 0.21074 0.000001000.00000 80 D34 0.01265 0.20775 0.000001000.00000 81 D35 -0.01265 0.20775 0.000001000.00000 82 D36 -0.01605 0.21487 0.000001000.00000 83 D37 0.00000 0.21188 0.000001000.00000 84 D38 0.00340 0.21074 0.000001000.00000 85 D39 0.00000 0.21787 0.000001000.00000 86 D40 0.01605 0.21487 0.000001000.00000 87 D41 -0.05582 -0.09740 0.000001000.00000 88 D42 -0.05425 -0.09654 0.000001000.00000 RFO step: Lambda0=5.738001234D-03 Lambda=-4.87989254D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086140 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61036 -0.00010 0.00000 -0.00012 -0.00008 2.61029 R2 2.02944 -0.00002 0.00000 -0.00007 -0.00007 2.02937 R3 2.02947 0.00018 0.00000 0.00052 0.00023 2.02970 R4 2.61036 -0.00010 0.00000 -0.00011 -0.00008 2.61029 R5 2.03406 -0.00008 0.00000 0.00010 0.00010 2.03416 R6 4.04684 0.00021 0.00000 0.00107 0.00103 4.04787 R7 2.02944 -0.00002 0.00000 -0.00007 -0.00007 2.02937 R8 2.02947 0.00018 0.00000 0.00052 0.00023 2.02970 R9 2.61036 -0.00010 0.00000 -0.00012 -0.00008 2.61029 R10 2.02947 0.00018 0.00000 0.00052 0.00023 2.02970 R11 2.02944 -0.00002 0.00000 -0.00007 -0.00007 2.02937 R12 2.61036 -0.00010 0.00000 -0.00011 -0.00008 2.61029 R13 2.03406 -0.00008 0.00000 0.00010 0.00010 2.03416 R14 2.02947 0.00018 0.00000 0.00052 0.00023 2.02970 R15 2.02944 -0.00002 0.00000 -0.00007 -0.00007 2.02937 R16 4.04684 0.00021 0.00000 0.00107 0.00103 4.04787 A1 2.08925 -0.00006 0.00000 -0.00017 -0.00017 2.08908 A2 2.07558 -0.00007 0.00000 -0.00064 -0.00046 2.07512 A3 2.00180 0.00004 0.00000 0.00041 0.00015 2.00195 A4 2.12250 0.00024 0.00000 0.00080 0.00069 2.12320 A5 2.05103 -0.00014 0.00000 -0.00046 -0.00040 2.05063 A6 2.05103 -0.00014 0.00000 -0.00046 -0.00040 2.05063 A7 1.80253 0.00003 0.00000 0.00046 0.00045 1.80299 A8 2.08925 -0.00006 0.00000 -0.00019 -0.00017 2.08908 A9 2.07558 -0.00007 0.00000 -0.00062 -0.00046 2.07512 A10 1.76147 0.00015 0.00000 0.00086 0.00090 1.76236 A11 1.59474 -0.00001 0.00000 -0.00054 -0.00044 1.59430 A12 2.00180 0.00004 0.00000 0.00041 0.00015 2.00195 A13 1.80253 0.00003 0.00000 0.00044 0.00045 1.80299 A14 1.59474 -0.00001 0.00000 -0.00052 -0.00044 1.59430 A15 1.76147 0.00015 0.00000 0.00084 0.00090 1.76236 A16 2.07558 -0.00007 0.00000 -0.00064 -0.00046 2.07512 A17 2.08925 -0.00006 0.00000 -0.00017 -0.00017 2.08908 A18 2.00180 0.00004 0.00000 0.00041 0.00015 2.00195 A19 2.12250 0.00024 0.00000 0.00080 0.00069 2.12320 A20 2.05103 -0.00014 0.00000 -0.00046 -0.00040 2.05063 A21 2.05103 -0.00014 0.00000 -0.00046 -0.00040 2.05063 A22 2.07558 -0.00007 0.00000 -0.00062 -0.00046 2.07512 A23 2.08925 -0.00006 0.00000 -0.00019 -0.00017 2.08908 A24 2.00180 0.00004 0.00000 0.00041 0.00015 2.00195 A25 1.80253 0.00003 0.00000 0.00044 0.00045 1.80299 A26 1.76147 0.00015 0.00000 0.00084 0.00090 1.76236 A27 1.59474 -0.00001 0.00000 -0.00052 -0.00044 1.59430 A28 1.80253 0.00003 0.00000 0.00046 0.00045 1.80299 A29 1.59474 -0.00001 0.00000 -0.00054 -0.00044 1.59430 A30 1.76147 0.00015 0.00000 0.00086 0.00090 1.76236 D1 3.07258 -0.00001 0.00000 -0.00002 0.00003 3.07261 D2 0.30117 0.00012 0.00000 0.00044 0.00046 0.30163 D3 -0.59516 -0.00018 0.00000 -0.00074 -0.00092 -0.59608 D4 2.91662 -0.00005 0.00000 -0.00027 -0.00049 2.91612 D5 -1.13479 0.00020 0.00000 0.00146 0.00133 -1.13347 D6 -3.07258 0.00001 0.00000 0.00016 -0.00003 -3.07261 D7 0.59516 0.00018 0.00000 0.00089 0.00092 0.59608 D8 1.63661 0.00007 0.00000 0.00099 0.00090 1.63751 D9 -0.30117 -0.00012 0.00000 -0.00030 -0.00046 -0.30163 D10 -2.91662 0.00005 0.00000 0.00042 0.00049 -2.91612 D11 0.00000 0.00000 0.00000 -0.00017 0.00000 0.00000 D12 2.09751 -0.00007 0.00000 -0.00091 -0.00053 2.09697 D13 -2.17012 -0.00001 0.00000 -0.00051 -0.00037 -2.17050 D14 2.17012 0.00001 0.00000 0.00016 0.00037 2.17050 D15 -2.01556 -0.00006 0.00000 -0.00058 -0.00016 -2.01572 D16 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00000 D17 -2.09751 0.00007 0.00000 0.00056 0.00053 -2.09697 D18 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00000 D19 2.01556 0.00006 0.00000 0.00022 0.00016 2.01572 D20 1.13479 -0.00020 0.00000 -0.00130 -0.00133 1.13347 D21 -1.63661 -0.00007 0.00000 -0.00083 -0.00090 -1.63751 D22 -0.59516 -0.00018 0.00000 -0.00074 -0.00092 -0.59608 D23 2.91662 -0.00005 0.00000 -0.00027 -0.00049 2.91612 D24 3.07258 -0.00001 0.00000 -0.00002 0.00003 3.07261 D25 0.30117 0.00012 0.00000 0.00044 0.00046 0.30163 D26 0.59516 0.00018 0.00000 0.00089 0.00092 0.59608 D27 -3.07258 0.00001 0.00000 0.00016 -0.00003 -3.07261 D28 -2.91662 0.00005 0.00000 0.00042 0.00049 -2.91612 D29 -0.30117 -0.00012 0.00000 -0.00030 -0.00046 -0.30163 D30 1.13479 -0.00020 0.00000 -0.00130 -0.00133 1.13347 D31 -1.63661 -0.00007 0.00000 -0.00083 -0.00090 -1.63751 D32 0.00000 0.00000 0.00000 -0.00017 0.00000 0.00000 D33 -2.09751 0.00007 0.00000 0.00056 0.00053 -2.09697 D34 2.17012 0.00001 0.00000 0.00016 0.00037 2.17050 D35 -2.17012 -0.00001 0.00000 -0.00051 -0.00037 -2.17050 D36 2.01556 0.00006 0.00000 0.00022 0.00016 2.01572 D37 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00000 D38 2.09751 -0.00007 0.00000 -0.00091 -0.00053 2.09697 D39 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00000 D40 -2.01556 -0.00006 0.00000 -0.00058 -0.00016 -2.01572 D41 -1.13479 0.00020 0.00000 0.00146 0.00133 -1.13347 D42 1.63661 0.00007 0.00000 0.00099 0.00090 1.63751 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.003530 0.001800 NO RMS Displacement 0.000847 0.001200 YES Predicted change in Energy=-2.337854D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086303 -0.579087 0.230637 2 6 0 0.096925 0.338686 1.246570 3 6 0 1.190380 0.279308 2.088490 4 6 0 0.905302 -1.566549 3.137242 5 6 0 -0.272756 -2.054973 2.606564 6 6 0 -0.371381 -2.424943 1.279389 7 1 0 -0.979183 -0.542280 -0.364904 8 1 0 -0.769423 0.874630 1.594284 9 1 0 -1.186030 -1.822868 3.126908 10 1 0 0.483831 -2.860363 0.797045 11 1 0 -1.318684 -2.740525 0.884063 12 1 0 0.775626 -0.971010 -0.276420 13 1 0 1.269435 0.969608 2.907328 14 1 0 2.130446 -0.060079 1.695140 15 1 0 1.838651 -1.949431 2.768605 16 1 0 0.929934 -1.228637 4.156294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381303 0.000000 3 C 2.412131 1.381303 0.000000 4 C 3.225944 2.803219 2.142040 0.000000 5 C 2.803219 2.777742 2.803219 1.381303 0.000000 6 C 2.142040 2.803219 3.225944 2.412131 1.381303 7 H 1.073899 2.128605 3.376559 4.106755 3.408357 8 H 2.107007 1.076429 2.107007 3.338380 3.139102 9 H 3.338380 3.139102 3.338380 2.107007 1.076429 10 H 2.418696 3.253564 3.467646 2.707049 2.120244 11 H 2.572458 3.408357 4.106755 3.376559 2.128605 12 H 1.074073 2.120244 2.707049 3.467646 3.253564 13 H 3.376559 2.128605 1.073899 2.572458 3.408357 14 H 2.707049 2.120244 1.074073 2.418696 3.253564 15 H 3.467646 3.253564 2.418696 1.074073 2.120244 16 H 4.106755 3.408357 2.572458 1.073899 2.128605 6 7 8 9 10 6 C 0.000000 7 H 2.572458 0.000000 8 H 3.338380 2.426942 0.000000 9 H 2.107007 3.724976 3.130334 0.000000 10 H 1.074073 2.977254 4.019503 3.048458 0.000000 11 H 1.073899 2.550972 3.724976 2.426942 1.808589 12 H 2.418696 1.808589 3.048458 4.019503 2.192516 13 H 4.106755 4.248481 2.426942 3.724976 4.442875 14 H 3.467646 3.761129 3.048458 4.019503 3.370387 15 H 2.707049 4.442875 4.019503 3.048458 2.559762 16 H 3.376559 4.955507 3.724976 2.426942 3.761129 11 12 13 14 15 11 H 0.000000 12 H 2.977254 0.000000 13 H 4.955507 3.761129 0.000000 14 H 4.442875 2.559762 1.808589 0.000000 15 H 3.761129 3.370387 2.977254 2.192516 0.000000 16 H 4.248481 4.442875 2.550972 2.977254 1.808589 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 1.206066 1.071020 0.178733 2 6 0 0.000000 1.388871 -0.414878 3 6 0 -1.206066 1.071020 0.178733 4 6 0 -1.206066 -1.071020 0.178733 5 6 0 0.000000 -1.388871 -0.414878 6 6 0 1.206066 -1.071020 0.178733 7 1 0 2.124240 1.275486 -0.339348 8 1 0 0.000000 1.565167 -1.476773 9 1 0 0.000000 -1.565167 -1.476773 10 1 0 1.279881 -1.096258 1.249969 11 1 0 2.124240 -1.275486 -0.339348 12 1 0 1.279881 1.096258 1.249969 13 1 0 -2.124240 1.275486 -0.339348 14 1 0 -1.279881 1.096258 1.249969 15 1 0 -1.279881 -1.096258 1.249969 16 1 0 -2.124240 -1.275486 -0.339348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352979 3.7570889 2.3803699 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 228.8269741144 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) = -231.602799483 A.U. after 7 cycles Convg = 0.5779D-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 -0.000300057 -0.000178410 0.000203337 2 6 0.000304021 0.000219613 -0.000310386 3 6 -0.000230521 -0.000131656 0.000304528 4 6 -0.000152471 0.000373712 0.000017396 5 6 0.000202429 -0.000438186 0.000063352 6 6 -0.000222007 0.000326958 -0.000083796 7 1 0.000010240 0.000096060 -0.000012481 8 1 0.000062667 -0.000059971 -0.000015355 9 1 0.000072202 0.000001764 -0.000050431 10 1 0.000085778 -0.000110453 0.000029553 11 1 -0.000013782 -0.000059484 0.000075893 12 1 0.000111925 0.000058849 -0.000066639 13 1 -0.000021507 0.000074714 -0.000058680 14 1 0.000081380 0.000038312 -0.000111088 15 1 0.000055233 -0.000130991 -0.000014897 16 1 -0.000045529 -0.000080829 0.000029694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438186 RMS 0.000162149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000145232 RMS 0.000062399 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 0.01388 0.01677 0.01934 0.02089 Eigenvalues --- 0.03959 0.04036 0.05225 0.05302 0.05972 Eigenvalues --- 0.06264 0.06386 0.06554 0.06692 0.07296 Eigenvalues --- 0.07839 0.07870 0.08178 0.08275 0.08666 Eigenvalues --- 0.09341 0.09801 0.10187 0.14956 0.14978 Eigenvalues --- 0.15879 0.19230 0.20815 0.34444 0.34444 Eigenvalues --- 0.34444 0.34451 0.34451 0.34451 0.34475 Eigenvalues --- 0.34618 0.35335 0.35637 0.38110 0.40071 Eigenvalues --- 0.41659 0.445201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00912 -0.00116 0.00000 A5 A6 A7 A8 A9 1 0.00428 -0.00428 -0.00857 0.01057 -0.00912 A10 A11 A12 A13 A14 1 -0.00988 0.01320 0.00116 0.00857 -0.01320 A15 A16 A17 A18 A19 1 0.00988 0.00912 -0.01057 -0.00116 0.00000 A20 A21 A22 A23 A24 1 0.00428 -0.00428 -0.00912 0.01057 0.00116 A25 A26 A27 A28 A29 1 0.00857 0.00988 -0.01320 -0.00857 0.01320 A30 D1 D2 D3 D4 1 -0.00988 -0.08406 -0.08320 -0.08979 -0.08892 D5 D6 D7 D8 D9 1 -0.09738 -0.08406 -0.08979 -0.09651 -0.08320 D10 D11 D12 D13 D14 1 -0.08892 0.20366 0.21077 0.20776 0.20776 D15 D16 D17 D18 D19 1 0.21487 0.21187 0.21077 0.21788 0.21487 D20 D21 D22 D23 D24 1 -0.09738 -0.09651 -0.08979 -0.08892 -0.08406 D25 D26 D27 D28 D29 1 -0.08320 -0.08979 -0.08406 -0.08892 -0.08320 D30 D31 D32 D33 D34 1 -0.09738 -0.09651 0.20366 0.21077 0.20776 D35 D36 D37 D38 D39 1 0.20776 0.21487 0.21187 0.21077 0.21788 D40 D41 D42 1 0.21487 -0.09738 -0.09651 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05214 0.00297 0.00000 0.00574 2 R2 0.00454 0.00000 0.00000 0.01388 3 R3 0.00340 0.00000 -0.00008 0.01677 4 R4 -0.05214 -0.00297 0.00000 0.01934 5 R5 0.00000 0.00000 -0.00023 0.02089 6 R6 0.58400 0.00000 0.00000 0.03959 7 R7 -0.00454 0.00000 0.00000 0.04036 8 R8 -0.00340 0.00000 0.00000 0.05225 9 R9 -0.05214 0.00297 0.00000 0.05302 10 R10 -0.00340 0.00000 0.00014 0.05972 11 R11 -0.00454 0.00000 0.00000 0.06264 12 R12 0.05214 -0.00297 0.00000 0.06386 13 R13 0.00000 0.00000 0.00000 0.06554 14 R14 0.00340 0.00000 0.00000 0.06692 15 R15 0.00454 0.00000 -0.00006 0.07296 16 R16 -0.58400 0.00000 0.00000 0.07839 17 A1 -0.04409 -0.01057 -0.00012 0.07870 18 A2 -0.01396 0.00912 0.00000 0.08178 19 A3 -0.02033 -0.00116 0.00000 0.08275 20 A4 0.00000 0.00000 0.00000 0.08666 21 A5 -0.00776 0.00428 -0.00032 0.09341 22 A6 0.00776 -0.00428 0.00000 0.09801 23 A7 -0.11023 -0.00857 0.00017 0.10187 24 A8 0.04409 0.01057 0.00000 0.14956 25 A9 0.01396 -0.00912 0.00000 0.14978 26 A10 -0.04200 -0.00988 0.00000 0.15879 27 A11 0.00094 0.01320 0.00000 0.19230 28 A12 0.02033 0.00116 0.00021 0.20815 29 A13 -0.11023 0.00857 0.00000 0.34444 30 A14 0.00094 -0.01320 0.00000 0.34444 31 A15 -0.04200 0.00988 0.00000 0.34444 32 A16 0.01396 0.00912 0.00000 0.34451 33 A17 0.04409 -0.01057 0.00000 0.34451 34 A18 0.02033 -0.00116 0.00000 0.34451 35 A19 0.00000 0.00000 -0.00007 0.34475 36 A20 0.00776 0.00428 0.00000 0.34618 37 A21 -0.00776 -0.00428 0.00006 0.35335 38 A22 -0.01396 -0.00912 -0.00023 0.35637 39 A23 -0.04409 0.01057 0.00000 0.38110 40 A24 -0.02033 0.00116 0.00000 0.40071 41 A25 0.11023 0.00857 0.00000 0.41659 42 A26 0.04200 0.00988 -0.00007 0.44520 43 A27 -0.00094 -0.01320 0.000001000.00000 44 A28 0.11023 -0.00857 0.000001000.00000 45 A29 -0.00094 0.01320 0.000001000.00000 46 A30 0.04200 -0.00988 0.000001000.00000 47 D1 0.16458 -0.08406 0.000001000.00000 48 D2 0.16301 -0.08320 0.000001000.00000 49 D3 -0.00435 -0.08979 0.000001000.00000 50 D4 -0.00592 -0.08892 0.000001000.00000 51 D5 0.05575 -0.09738 0.000001000.00000 52 D6 0.16458 -0.08406 0.000001000.00000 53 D7 -0.00435 -0.08979 0.000001000.00000 54 D8 0.05418 -0.09651 0.000001000.00000 55 D9 0.16301 -0.08320 0.000001000.00000 56 D10 -0.00592 -0.08892 0.000001000.00000 57 D11 0.00000 0.20366 0.000001000.00000 58 D12 -0.00334 0.21077 0.000001000.00000 59 D13 0.01275 0.20776 0.000001000.00000 60 D14 -0.01275 0.20776 0.000001000.00000 61 D15 -0.01609 0.21487 0.000001000.00000 62 D16 0.00000 0.21187 0.000001000.00000 63 D17 0.00334 0.21077 0.000001000.00000 64 D18 0.00000 0.21788 0.000001000.00000 65 D19 0.01609 0.21487 0.000001000.00000 66 D20 -0.05575 -0.09738 0.000001000.00000 67 D21 -0.05418 -0.09651 0.000001000.00000 68 D22 0.00435 -0.08979 0.000001000.00000 69 D23 0.00592 -0.08892 0.000001000.00000 70 D24 -0.16458 -0.08406 0.000001000.00000 71 D25 -0.16301 -0.08320 0.000001000.00000 72 D26 0.00435 -0.08979 0.000001000.00000 73 D27 -0.16458 -0.08406 0.000001000.00000 74 D28 0.00592 -0.08892 0.000001000.00000 75 D29 -0.16301 -0.08320 0.000001000.00000 76 D30 0.05575 -0.09738 0.000001000.00000 77 D31 0.05418 -0.09651 0.000001000.00000 78 D32 0.00000 0.20366 0.000001000.00000 79 D33 -0.00334 0.21077 0.000001000.00000 80 D34 0.01275 0.20776 0.000001000.00000 81 D35 -0.01275 0.20776 0.000001000.00000 82 D36 -0.01609 0.21487 0.000001000.00000 83 D37 0.00000 0.21187 0.000001000.00000 84 D38 0.00334 0.21077 0.000001000.00000 85 D39 0.00000 0.21788 0.000001000.00000 86 D40 0.01609 0.21487 0.000001000.00000 87 D41 -0.05575 -0.09738 0.000001000.00000 88 D42 -0.05418 -0.09651 0.000001000.00000 RFO step: Lambda0=5.735402839D-03 Lambda=-5.22926395D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111831 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61029 -0.00004 0.00000 0.00025 0.00028 2.61056 R2 2.02937 0.00000 0.00000 0.00004 0.00004 2.02942 R3 2.02970 0.00010 0.00000 0.00038 0.00013 2.02984 R4 2.61029 -0.00004 0.00000 0.00025 0.00028 2.61056 R5 2.03416 -0.00009 0.00000 -0.00010 -0.00010 2.03406 R6 4.04787 0.00007 0.00000 -0.00284 -0.00287 4.04500 R7 2.02937 0.00000 0.00000 0.00004 0.00004 2.02942 R8 2.02970 0.00010 0.00000 0.00038 0.00013 2.02984 R9 2.61029 -0.00004 0.00000 0.00025 0.00028 2.61056 R10 2.02970 0.00010 0.00000 0.00038 0.00013 2.02984 R11 2.02937 0.00000 0.00000 0.00004 0.00004 2.02942 R12 2.61029 -0.00004 0.00000 0.00025 0.00028 2.61056 R13 2.03416 -0.00009 0.00000 -0.00010 -0.00010 2.03406 R14 2.02970 0.00010 0.00000 0.00038 0.00013 2.02984 R15 2.02937 0.00000 0.00000 0.00004 0.00004 2.02942 R16 4.04787 0.00007 0.00000 -0.00284 -0.00287 4.04500 A1 2.08908 -0.00004 0.00000 -0.00068 -0.00067 2.08841 A2 2.07512 -0.00004 0.00000 -0.00076 -0.00061 2.07451 A3 2.00195 0.00002 0.00000 -0.00017 -0.00039 2.00157 A4 2.12320 0.00015 0.00000 0.00059 0.00050 2.12369 A5 2.05063 -0.00008 0.00000 -0.00061 -0.00056 2.05007 A6 2.05063 -0.00008 0.00000 -0.00061 -0.00056 2.05007 A7 1.80299 0.00002 0.00000 0.00130 0.00130 1.80428 A8 2.08908 -0.00004 0.00000 -0.00069 -0.00067 2.08841 A9 2.07512 -0.00004 0.00000 -0.00074 -0.00061 2.07451 A10 1.76236 0.00009 0.00000 0.00159 0.00162 1.76398 A11 1.59430 0.00001 0.00000 0.00025 0.00033 1.59462 A12 2.00195 0.00002 0.00000 -0.00017 -0.00039 2.00157 A13 1.80299 0.00002 0.00000 0.00129 0.00130 1.80428 A14 1.59430 0.00001 0.00000 0.00027 0.00033 1.59462 A15 1.76236 0.00009 0.00000 0.00157 0.00162 1.76398 A16 2.07512 -0.00004 0.00000 -0.00076 -0.00061 2.07451 A17 2.08908 -0.00004 0.00000 -0.00068 -0.00067 2.08841 A18 2.00195 0.00002 0.00000 -0.00017 -0.00039 2.00157 A19 2.12320 0.00015 0.00000 0.00059 0.00050 2.12369 A20 2.05063 -0.00008 0.00000 -0.00061 -0.00056 2.05007 A21 2.05063 -0.00008 0.00000 -0.00061 -0.00056 2.05007 A22 2.07512 -0.00004 0.00000 -0.00074 -0.00061 2.07451 A23 2.08908 -0.00004 0.00000 -0.00069 -0.00067 2.08841 A24 2.00195 0.00002 0.00000 -0.00017 -0.00039 2.00157 A25 1.80299 0.00002 0.00000 0.00129 0.00130 1.80428 A26 1.76236 0.00009 0.00000 0.00157 0.00162 1.76398 A27 1.59430 0.00001 0.00000 0.00027 0.00033 1.59462 A28 1.80299 0.00002 0.00000 0.00130 0.00130 1.80428 A29 1.59430 0.00001 0.00000 0.00025 0.00033 1.59462 A30 1.76236 0.00009 0.00000 0.00159 0.00162 1.76398 D1 3.07261 0.00000 0.00000 -0.00041 -0.00038 3.07223 D2 0.30163 0.00008 0.00000 0.00165 0.00166 0.30328 D3 -0.59608 -0.00012 0.00000 -0.00380 -0.00395 -0.60003 D4 2.91612 -0.00004 0.00000 -0.00174 -0.00192 2.91421 D5 -1.13347 0.00011 0.00000 0.00310 0.00299 -1.13048 D6 -3.07261 0.00000 0.00000 0.00053 0.00038 -3.07223 D7 0.59608 0.00012 0.00000 0.00392 0.00395 0.60003 D8 1.63751 0.00003 0.00000 0.00103 0.00095 1.63847 D9 -0.30163 -0.00008 0.00000 -0.00153 -0.00166 -0.30328 D10 -2.91612 0.00004 0.00000 0.00186 0.00192 -2.91421 D11 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00000 D12 2.09697 -0.00003 0.00000 -0.00064 -0.00033 2.09665 D13 -2.17050 0.00000 0.00000 -0.00057 -0.00046 -2.17095 D14 2.17050 0.00000 0.00000 0.00028 0.00046 2.17095 D15 -2.01572 -0.00004 0.00000 -0.00022 0.00013 -2.01559 D16 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 D17 -2.09697 0.00003 0.00000 0.00035 0.00033 -2.09665 D18 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 D19 2.01572 0.00004 0.00000 -0.00008 -0.00013 2.01559 D20 1.13347 -0.00011 0.00000 -0.00296 -0.00299 1.13048 D21 -1.63751 -0.00003 0.00000 -0.00090 -0.00095 -1.63847 D22 -0.59608 -0.00012 0.00000 -0.00380 -0.00395 -0.60003 D23 2.91612 -0.00004 0.00000 -0.00174 -0.00192 2.91421 D24 3.07261 0.00000 0.00000 -0.00041 -0.00038 3.07223 D25 0.30163 0.00008 0.00000 0.00165 0.00166 0.30328 D26 0.59608 0.00012 0.00000 0.00392 0.00395 0.60003 D27 -3.07261 0.00000 0.00000 0.00053 0.00038 -3.07223 D28 -2.91612 0.00004 0.00000 0.00186 0.00192 -2.91421 D29 -0.30163 -0.00008 0.00000 -0.00153 -0.00166 -0.30328 D30 1.13347 -0.00011 0.00000 -0.00296 -0.00299 1.13048 D31 -1.63751 -0.00003 0.00000 -0.00090 -0.00095 -1.63847 D32 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00000 D33 -2.09697 0.00003 0.00000 0.00035 0.00033 -2.09665 D34 2.17050 0.00000 0.00000 0.00028 0.00046 2.17095 D35 -2.17050 0.00000 0.00000 -0.00057 -0.00046 -2.17095 D36 2.01572 0.00004 0.00000 -0.00008 -0.00013 2.01559 D37 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 D38 2.09697 -0.00003 0.00000 -0.00064 -0.00033 2.09665 D39 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 D40 -2.01572 -0.00004 0.00000 -0.00022 0.00013 -2.01559 D41 -1.13347 0.00011 0.00000 0.00310 0.00299 -1.13048 D42 1.63751 0.00003 0.00000 0.00103 0.00095 1.63847 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.004759 0.001800 NO RMS Displacement 0.001114 0.001200 YES Predicted change in Energy=-2.542458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086764 -0.579758 0.230880 2 6 0 0.097875 0.339213 1.245674 3 6 0 1.190232 0.278847 2.089189 4 6 0 0.905356 -1.565702 3.137198 5 6 0 -0.272078 -2.056202 2.606666 6 6 0 -0.371640 -2.424307 1.278889 7 1 0 -0.979369 -0.541202 -0.365005 8 1 0 -0.768055 0.876242 1.592598 9 1 0 -1.185300 -1.825386 3.127570 10 1 0 0.483208 -2.860262 0.796228 11 1 0 -1.319124 -2.741091 0.884895 12 1 0 0.774896 -0.971605 -0.276841 13 1 0 1.269030 0.970538 2.906907 14 1 0 2.130693 -0.060017 1.696140 15 1 0 1.839005 -1.948674 2.769210 16 1 0 0.929275 -1.229350 4.156808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381451 0.000000 3 C 2.412723 1.381451 0.000000 4 C 3.225379 2.803317 2.140522 0.000000 5 C 2.803317 2.779781 2.803317 1.381451 0.000000 6 C 2.140522 2.803317 3.225379 2.412723 1.381451 7 H 1.073922 2.128350 3.376791 4.106971 3.409739 8 H 2.106744 1.076379 2.106744 3.339039 3.142222 9 H 3.339039 3.142222 3.339039 2.106744 1.076379 10 H 2.417681 3.253786 3.467800 2.708179 2.120060 11 H 2.572509 3.409739 4.106971 3.376791 2.128350 12 H 1.074143 2.120060 2.708179 3.467800 3.253786 13 H 3.376791 2.128350 1.073922 2.572509 3.409739 14 H 2.708179 2.120060 1.074143 2.417681 3.253786 15 H 3.467800 3.253786 2.417681 1.074143 2.120060 16 H 4.106971 3.409739 2.572509 1.073922 2.128350 6 7 8 9 10 6 C 0.000000 7 H 2.572509 0.000000 8 H 3.339039 2.426111 0.000000 9 H 2.106744 3.726878 3.135128 0.000000 10 H 1.074143 2.977521 4.020116 3.047958 0.000000 11 H 1.073922 2.552880 3.726878 2.426111 1.808443 12 H 2.417681 1.808443 3.047958 4.020116 2.191708 13 H 4.106971 4.248066 2.426111 3.726878 4.443817 14 H 3.467800 3.761960 3.047958 4.020116 3.371263 15 H 2.708179 4.443817 4.020116 3.047958 2.561608 16 H 3.376791 4.956134 3.726878 2.426111 3.761960 11 12 13 14 15 11 H 0.000000 12 H 2.977521 0.000000 13 H 4.956134 3.761960 0.000000 14 H 4.443817 2.561608 1.808443 0.000000 15 H 3.761960 3.371263 2.977521 2.191708 0.000000 16 H 4.248066 4.443817 2.552880 2.977521 1.808443 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 1.206362 1.070261 0.178373 2 6 0 0.000000 1.389890 -0.414025 3 6 0 -1.206362 1.070261 0.178373 4 6 0 -1.206362 -1.070261 0.178373 5 6 0 0.000000 -1.389890 -0.414025 6 6 0 1.206362 -1.070261 0.178373 7 1 0 2.124033 1.276440 -0.339969 8 1 0 0.000000 1.567564 -1.475639 9 1 0 0.000000 -1.567564 -1.475639 10 1 0 1.280804 -1.095854 1.249628 11 1 0 2.124033 -1.276440 -0.339969 12 1 0 1.280804 1.095854 1.249628 13 1 0 -2.124033 1.276440 -0.339969 14 1 0 -1.280804 1.095854 1.249628 15 1 0 -1.280804 -1.095854 1.249628 16 1 0 -2.124033 -1.276440 -0.339969 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349478 3.7576553 2.3797917 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 228.8212424245 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) = -231.602802327 A.U. after 8 cycles Convg = 0.4521D-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 -0.000065490 -0.000017073 0.000074413 2 6 0.000051174 0.000012916 -0.000041134 3 6 -0.000083037 -0.000028870 0.000048879 4 6 -0.000067103 0.000074298 -0.000009737 5 6 0.000041038 -0.000052713 -0.000003845 6 6 -0.000049557 0.000086095 0.000015797 7 1 -0.000014712 0.000021674 0.000014215 8 1 0.000008510 -0.000019446 0.000003137 9 1 0.000013077 0.000010129 -0.000013667 10 1 0.000061103 -0.000046139 -0.000007965 11 1 -0.000017310 0.000004854 0.000023772 12 1 0.000068484 0.000001648 -0.000035117 13 1 -0.000026224 0.000013934 -0.000002537 14 1 0.000058125 -0.000005317 -0.000050191 15 1 0.000050744 -0.000053104 -0.000023040 16 1 -0.000028822 -0.000002886 0.000007020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086095 RMS 0.000040209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070934 RMS 0.000021390 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 --- 0.00573 0.01385 0.01672 0.01766 0.01935 Eigenvalues --- 0.03955 0.04038 0.05228 0.05301 0.05807 Eigenvalues --- 0.06263 0.06392 0.06563 0.06695 0.07261 Eigenvalues --- 0.07662 0.07835 0.08178 0.08278 0.08670 Eigenvalues --- 0.09409 0.09814 0.10350 0.14947 0.14970 Eigenvalues --- 0.15898 0.19245 0.21020 0.34444 0.34444 Eigenvalues --- 0.34444 0.34451 0.34451 0.34451 0.34478 Eigenvalues --- 0.34618 0.35432 0.35871 0.38112 0.40076 Eigenvalues --- 0.41655 0.446971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00430 -0.00430 -0.00853 0.01054 -0.00909 A10 A11 A12 A13 A14 1 -0.00986 0.01319 0.00116 0.00853 -0.01319 A15 A16 A17 A18 A19 1 0.00986 0.00909 -0.01054 -0.00116 0.00000 A20 A21 A22 A23 A24 1 0.00430 -0.00430 -0.00909 0.01054 0.00116 A25 A26 A27 A28 A29 1 0.00853 0.00986 -0.01319 -0.00853 0.01319 A30 D1 D2 D3 D4 1 -0.00986 -0.08412 -0.08324 -0.08978 -0.08891 D5 D6 D7 D8 D9 1 -0.09737 -0.08412 -0.08978 -0.09650 -0.08324 D10 D11 D12 D13 D14 1 -0.08891 0.20372 0.21079 0.20777 0.20777 D15 D16 D17 D18 D19 1 0.21484 0.21182 0.21079 0.21786 0.21484 D20 D21 D22 D23 D24 1 -0.09737 -0.09650 -0.08978 -0.08891 -0.08412 D25 D26 D27 D28 D29 1 -0.08324 -0.08978 -0.08412 -0.08891 -0.08324 D30 D31 D32 D33 D34 1 -0.09737 -0.09650 0.20372 0.21079 0.20777 D35 D36 D37 D38 D39 1 0.20777 0.21484 0.21182 0.21079 0.21786 D40 D41 D42 1 0.21484 -0.09737 -0.09650 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05213 0.00296 0.00000 0.00573 2 R2 0.00454 0.00000 0.00000 0.01385 3 R3 0.00340 0.00000 -0.00005 0.01672 4 R4 -0.05213 -0.00296 0.00002 0.01766 5 R5 0.00000 0.00000 0.00000 0.01935 6 R6 0.58409 0.00000 0.00000 0.03955 7 R7 -0.00454 0.00000 0.00000 0.04038 8 R8 -0.00340 0.00000 0.00000 0.05228 9 R9 -0.05213 0.00296 0.00000 0.05301 10 R10 -0.00340 0.00000 -0.00003 0.05807 11 R11 -0.00454 0.00000 0.00000 0.06263 12 R12 0.05213 -0.00296 0.00000 0.06392 13 R13 0.00000 0.00000 0.00000 0.06563 14 R14 0.00340 0.00000 0.00000 0.06695 15 R15 0.00454 0.00000 -0.00002 0.07261 16 R16 -0.58409 0.00000 0.00004 0.07662 17 A1 -0.04438 -0.01054 0.00000 0.07835 18 A2 -0.01412 0.00909 0.00000 0.08178 19 A3 -0.02046 -0.00116 0.00000 0.08278 20 A4 0.00000 0.00000 0.00000 0.08670 21 A5 -0.00770 0.00430 -0.00005 0.09409 22 A6 0.00770 -0.00430 0.00000 0.09814 23 A7 -0.11024 -0.00853 0.00002 0.10350 24 A8 0.04438 0.01054 0.00000 0.14947 25 A9 0.01412 -0.00909 0.00000 0.14970 26 A10 -0.04209 -0.00986 0.00000 0.15898 27 A11 0.00095 0.01319 0.00000 0.19245 28 A12 0.02046 0.00116 0.00006 0.21020 29 A13 -0.11024 0.00853 0.00000 0.34444 30 A14 0.00095 -0.01319 0.00000 0.34444 31 A15 -0.04209 0.00986 0.00000 0.34444 32 A16 0.01412 0.00909 0.00000 0.34451 33 A17 0.04438 -0.01054 0.00000 0.34451 34 A18 0.02046 -0.00116 0.00000 0.34451 35 A19 0.00000 0.00000 -0.00003 0.34478 36 A20 0.00770 0.00430 0.00000 0.34618 37 A21 -0.00770 -0.00430 0.00006 0.35432 38 A22 -0.01412 -0.00909 0.00013 0.35871 39 A23 -0.04438 0.01054 0.00000 0.38112 40 A24 -0.02046 0.00116 0.00000 0.40076 41 A25 0.11024 0.00853 0.00000 0.41655 42 A26 0.04209 0.00986 -0.00008 0.44697 43 A27 -0.00095 -0.01319 0.000001000.00000 44 A28 0.11024 -0.00853 0.000001000.00000 45 A29 -0.00095 0.01319 0.000001000.00000 46 A30 0.04209 -0.00986 0.000001000.00000 47 D1 0.16446 -0.08412 0.000001000.00000 48 D2 0.16290 -0.08324 0.000001000.00000 49 D3 -0.00434 -0.08978 0.000001000.00000 50 D4 -0.00590 -0.08891 0.000001000.00000 51 D5 0.05565 -0.09737 0.000001000.00000 52 D6 0.16446 -0.08412 0.000001000.00000 53 D7 -0.00434 -0.08978 0.000001000.00000 54 D8 0.05408 -0.09650 0.000001000.00000 55 D9 0.16290 -0.08324 0.000001000.00000 56 D10 -0.00590 -0.08891 0.000001000.00000 57 D11 0.00000 0.20372 0.000001000.00000 58 D12 -0.00328 0.21079 0.000001000.00000 59 D13 0.01289 0.20777 0.000001000.00000 60 D14 -0.01289 0.20777 0.000001000.00000 61 D15 -0.01617 0.21484 0.000001000.00000 62 D16 0.00000 0.21182 0.000001000.00000 63 D17 0.00328 0.21079 0.000001000.00000 64 D18 0.00000 0.21786 0.000001000.00000 65 D19 0.01617 0.21484 0.000001000.00000 66 D20 -0.05565 -0.09737 0.000001000.00000 67 D21 -0.05408 -0.09650 0.000001000.00000 68 D22 0.00434 -0.08978 0.000001000.00000 69 D23 0.00590 -0.08891 0.000001000.00000 70 D24 -0.16446 -0.08412 0.000001000.00000 71 D25 -0.16290 -0.08324 0.000001000.00000 72 D26 0.00434 -0.08978 0.000001000.00000 73 D27 -0.16446 -0.08412 0.000001000.00000 74 D28 0.00590 -0.08891 0.000001000.00000 75 D29 -0.16290 -0.08324 0.000001000.00000 76 D30 0.05565 -0.09737 0.000001000.00000 77 D31 0.05408 -0.09650 0.000001000.00000 78 D32 0.00000 0.20372 0.000001000.00000 79 D33 -0.00328 0.21079 0.000001000.00000 80 D34 0.01289 0.20777 0.000001000.00000 81 D35 -0.01289 0.20777 0.000001000.00000 82 D36 -0.01617 0.21484 0.000001000.00000 83 D37 0.00000 0.21182 0.000001000.00000 84 D38 0.00328 0.21079 0.000001000.00000 85 D39 0.00000 0.21786 0.000001000.00000 86 D40 0.01617 0.21484 0.000001000.00000 87 D41 -0.05565 -0.09737 0.000001000.00000 88 D42 -0.05408 -0.09650 0.000001000.00000 RFO step: Lambda0=5.734069227D-03 Lambda=-3.18262633D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024375 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 -0.00004 0.00000 -0.00003 -0.00001 2.61055 R2 2.02942 0.00001 0.00000 0.00003 0.00003 2.02945 R3 2.02984 0.00007 0.00000 0.00023 0.00005 2.02989 R4 2.61056 -0.00004 0.00000 -0.00003 -0.00001 2.61055 R5 2.03406 -0.00002 0.00000 -0.00003 -0.00003 2.03403 R6 4.04500 -0.00001 0.00000 -0.00111 -0.00114 4.04387 R7 2.02942 0.00001 0.00000 0.00003 0.00003 2.02945 R8 2.02984 0.00007 0.00000 0.00023 0.00005 2.02989 R9 2.61056 -0.00004 0.00000 -0.00003 -0.00001 2.61055 R10 2.02984 0.00007 0.00000 0.00023 0.00005 2.02989 R11 2.02942 0.00001 0.00000 0.00003 0.00003 2.02945 R12 2.61056 -0.00004 0.00000 -0.00003 -0.00001 2.61055 R13 2.03406 -0.00002 0.00000 -0.00003 -0.00003 2.03403 R14 2.02984 0.00007 0.00000 0.00023 0.00005 2.02989 R15 2.02942 0.00001 0.00000 0.00003 0.00003 2.02945 R16 4.04500 -0.00001 0.00000 -0.00111 -0.00114 4.04387 A1 2.08841 -0.00001 0.00000 -0.00028 -0.00027 2.08814 A2 2.07451 -0.00001 0.00000 -0.00016 -0.00006 2.07445 A3 2.00157 0.00001 0.00000 0.00007 -0.00009 2.00148 A4 2.12369 0.00003 0.00000 0.00003 -0.00004 2.12366 A5 2.05007 -0.00001 0.00000 -0.00013 -0.00009 2.04998 A6 2.05007 -0.00001 0.00000 -0.00012 -0.00009 2.04998 A7 1.80428 -0.00001 0.00000 0.00015 0.00015 1.80443 A8 2.08841 -0.00001 0.00000 -0.00029 -0.00027 2.08814 A9 2.07451 -0.00001 0.00000 -0.00015 -0.00006 2.07445 A10 1.76398 0.00001 0.00000 0.00017 0.00019 1.76417 A11 1.59462 0.00002 0.00000 0.00044 0.00050 1.59513 A12 2.00157 0.00001 0.00000 0.00007 -0.00009 2.00148 A13 1.80428 -0.00001 0.00000 0.00014 0.00015 1.80443 A14 1.59462 0.00002 0.00000 0.00046 0.00050 1.59513 A15 1.76398 0.00001 0.00000 0.00016 0.00019 1.76417 A16 2.07451 -0.00001 0.00000 -0.00016 -0.00006 2.07445 A17 2.08841 -0.00001 0.00000 -0.00028 -0.00027 2.08814 A18 2.00157 0.00001 0.00000 0.00007 -0.00009 2.00148 A19 2.12369 0.00003 0.00000 0.00003 -0.00004 2.12366 A20 2.05007 -0.00001 0.00000 -0.00013 -0.00009 2.04998 A21 2.05007 -0.00001 0.00000 -0.00012 -0.00009 2.04998 A22 2.07451 -0.00001 0.00000 -0.00015 -0.00006 2.07445 A23 2.08841 -0.00001 0.00000 -0.00029 -0.00027 2.08814 A24 2.00157 0.00001 0.00000 0.00007 -0.00009 2.00148 A25 1.80428 -0.00001 0.00000 0.00014 0.00015 1.80443 A26 1.76398 0.00001 0.00000 0.00016 0.00019 1.76417 A27 1.59462 0.00002 0.00000 0.00046 0.00050 1.59513 A28 1.80428 -0.00001 0.00000 0.00015 0.00015 1.80443 A29 1.59462 0.00002 0.00000 0.00044 0.00050 1.59513 A30 1.76398 0.00001 0.00000 0.00017 0.00019 1.76417 D1 3.07223 0.00000 0.00000 -0.00011 -0.00008 3.07215 D2 0.30328 0.00001 0.00000 0.00060 0.00061 0.30389 D3 -0.60003 -0.00002 0.00000 -0.00085 -0.00096 -0.60099 D4 2.91421 -0.00001 0.00000 -0.00014 -0.00027 2.91393 D5 -1.13048 0.00000 0.00000 0.00037 0.00029 -1.13019 D6 -3.07223 0.00000 0.00000 0.00019 0.00008 -3.07215 D7 0.60003 0.00002 0.00000 0.00094 0.00096 0.60099 D8 1.63847 -0.00001 0.00000 -0.00034 -0.00039 1.63808 D9 -0.30328 -0.00001 0.00000 -0.00052 -0.00061 -0.30389 D10 -2.91421 0.00001 0.00000 0.00023 0.00027 -2.91393 D11 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 D12 2.09665 0.00000 0.00000 -0.00011 0.00011 2.09676 D13 -2.17095 0.00002 0.00000 0.00008 0.00016 -2.17080 D14 2.17095 -0.00002 0.00000 -0.00028 -0.00016 2.17080 D15 -2.01559 -0.00002 0.00000 -0.00030 -0.00005 -2.01563 D16 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 D17 -2.09665 0.00000 0.00000 -0.00010 -0.00011 -2.09676 D18 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 D19 2.01559 0.00002 0.00000 0.00008 0.00005 2.01563 D20 1.13048 0.00000 0.00000 -0.00028 -0.00029 1.13019 D21 -1.63847 0.00001 0.00000 0.00043 0.00039 -1.63808 D22 -0.60003 -0.00002 0.00000 -0.00085 -0.00096 -0.60099 D23 2.91421 -0.00001 0.00000 -0.00014 -0.00027 2.91393 D24 3.07223 0.00000 0.00000 -0.00011 -0.00008 3.07215 D25 0.30328 0.00001 0.00000 0.00060 0.00061 0.30389 D26 0.60003 0.00002 0.00000 0.00094 0.00096 0.60099 D27 -3.07223 0.00000 0.00000 0.00019 0.00008 -3.07215 D28 -2.91421 0.00001 0.00000 0.00023 0.00027 -2.91393 D29 -0.30328 -0.00001 0.00000 -0.00052 -0.00061 -0.30389 D30 1.13048 0.00000 0.00000 -0.00028 -0.00029 1.13019 D31 -1.63847 0.00001 0.00000 0.00043 0.00039 -1.63808 D32 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 D33 -2.09665 0.00000 0.00000 -0.00010 -0.00011 -2.09676 D34 2.17095 -0.00002 0.00000 -0.00028 -0.00016 2.17080 D35 -2.17095 0.00002 0.00000 0.00008 0.00016 -2.17080 D36 2.01559 0.00002 0.00000 0.00008 0.00005 2.01563 D37 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 D38 2.09665 0.00000 0.00000 -0.00011 0.00011 2.09676 D39 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 D40 -2.01559 -0.00002 0.00000 -0.00030 -0.00005 -2.01563 D41 -1.13048 0.00000 0.00000 0.00037 0.00029 -1.13019 D42 1.63847 -0.00001 0.00000 -0.00034 -0.00039 1.63808 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.224870D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3382 1.507 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.086 1.1003 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0741 1.0878 1.0986 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3815 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) 2.1405 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) 1.0741 1.0986 1.0878 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.3815 1.507 1.3382 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0741 1.0986 1.0878 -DE/DX = 0.0001 ! ! R11 R(4,16) 1.0739 1.1003 1.086 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 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) 1.0741 1.0878 1.0986 -DE/DX = 0.0001 ! ! R15 R(6,11) 1.0739 1.086 1.1003 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1405 3.3889 1.5551 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6569 121.9983 113.038 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8604 121.7088 113.1397 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6812 116.2926 106.696 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6787 125.2211 125.2211 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4602 119.2001 115.5758 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4602 115.5758 119.2001 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3779 100.0 60.6854 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6569 113.038 121.9983 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8604 113.1397 121.7088 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0687 111.302 98.1602 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3653 112.7603 112.223 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6812 106.696 116.2926 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3779 100.0 60.6854 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3653 112.7603 112.223 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0687 111.302 98.1602 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8604 113.1397 121.7088 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6569 113.038 121.9983 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6812 106.696 116.2926 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6787 125.2211 125.2211 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4602 115.5758 119.2001 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4602 119.2001 115.5758 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8604 121.7088 113.1397 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6569 121.9983 113.038 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6812 116.2926 106.696 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3779 60.6854 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0687 98.1602 111.302 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3653 112.223 112.7603 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3779 60.6854 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3653 112.223 112.7603 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0687 98.1602 111.302 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0259 179.6368 -122.6333 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.3769 0.294 58.0027 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.3792 -0.5987 -1.2177 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9718 -179.9415 179.4183 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7717 -118.9524 -98.7795 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0259 122.6333 -179.6368 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.3792 1.2177 0.5987 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8773 60.4115 80.5633 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3769 -58.0027 -0.294 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9718 -179.4183 179.9415 -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) 120.129 120.445 114.9452 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3864 -119.6878 -122.2364 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3864 119.6878 122.2364 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4846 -119.8672 -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) -120.129 -120.445 -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) 115.4846 119.8672 122.8184 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7717 118.9524 98.7795 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8773 -60.4115 -80.5633 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.3792 -1.2177 -0.5987 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9718 179.4183 -179.9415 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0259 -122.6333 179.6368 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3769 58.0027 0.294 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.3792 0.5987 1.2177 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0259 -179.6368 122.6333 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9718 179.9415 -179.4183 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.3769 -0.294 -58.0027 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7717 98.7795 118.9524 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8773 -80.5633 -60.4115 -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) -120.129 -114.9452 -120.445 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3864 122.2364 119.6878 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3864 -122.2364 -119.6878 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4846 122.8184 119.8672 -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) 120.129 114.9452 120.445 -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) -115.4846 -122.8184 -119.8672 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7717 -98.7795 -118.9524 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8773 80.5633 60.4115 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086764 -0.579758 0.230880 2 6 0 0.097875 0.339213 1.245674 3 6 0 1.190232 0.278847 2.089189 4 6 0 0.905356 -1.565702 3.137198 5 6 0 -0.272078 -2.056202 2.606666 6 6 0 -0.371640 -2.424307 1.278889 7 1 0 -0.979369 -0.541202 -0.365005 8 1 0 -0.768055 0.876242 1.592598 9 1 0 -1.185300 -1.825386 3.127570 10 1 0 0.483208 -2.860262 0.796228 11 1 0 -1.319124 -2.741091 0.884895 12 1 0 0.774896 -0.971605 -0.276841 13 1 0 1.269030 0.970538 2.906907 14 1 0 2.130693 -0.060017 1.696140 15 1 0 1.839005 -1.948674 2.769210 16 1 0 0.929275 -1.229350 4.156808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381451 0.000000 3 C 2.412723 1.381451 0.000000 4 C 3.225379 2.803317 2.140522 0.000000 5 C 2.803317 2.779781 2.803317 1.381451 0.000000 6 C 2.140522 2.803317 3.225379 2.412723 1.381451 7 H 1.073922 2.128350 3.376791 4.106971 3.409739 8 H 2.106744 1.076379 2.106744 3.339039 3.142222 9 H 3.339039 3.142222 3.339039 2.106744 1.076379 10 H 2.417681 3.253786 3.467800 2.708179 2.120060 11 H 2.572509 3.409739 4.106971 3.376791 2.128350 12 H 1.074143 2.120060 2.708179 3.467800 3.253786 13 H 3.376791 2.128350 1.073922 2.572509 3.409739 14 H 2.708179 2.120060 1.074143 2.417681 3.253786 15 H 3.467800 3.253786 2.417681 1.074143 2.120060 16 H 4.106971 3.409739 2.572509 1.073922 2.128350 6 7 8 9 10 6 C 0.000000 7 H 2.572509 0.000000 8 H 3.339039 2.426111 0.000000 9 H 2.106744 3.726878 3.135128 0.000000 10 H 1.074143 2.977521 4.020116 3.047958 0.000000 11 H 1.073922 2.552880 3.726878 2.426111 1.808443 12 H 2.417681 1.808443 3.047958 4.020116 2.191708 13 H 4.106971 4.248066 2.426111 3.726878 4.443817 14 H 3.467800 3.761960 3.047958 4.020116 3.371263 15 H 2.708179 4.443817 4.020116 3.047958 2.561608 16 H 3.376791 4.956134 3.726878 2.426111 3.761960 11 12 13 14 15 11 H 0.000000 12 H 2.977521 0.000000 13 H 4.956134 3.761960 0.000000 14 H 4.443817 2.561608 1.808443 0.000000 15 H 3.761960 3.371263 2.977521 2.191708 0.000000 16 H 4.248066 4.443817 2.552880 2.977521 1.808443 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 1.206362 1.070261 0.178373 2 6 0 0.000000 1.389890 -0.414025 3 6 0 -1.206362 1.070261 0.178373 4 6 0 -1.206362 -1.070261 0.178373 5 6 0 0.000000 -1.389890 -0.414025 6 6 0 1.206362 -1.070261 0.178373 7 1 0 2.124033 1.276440 -0.339969 8 1 0 0.000000 1.567564 -1.475639 9 1 0 0.000000 -1.567564 -1.475639 10 1 0 1.280804 -1.095854 1.249628 11 1 0 2.124033 -1.276440 -0.339969 12 1 0 1.280804 1.095854 1.249628 13 1 0 -2.124033 1.276440 -0.339969 14 1 0 -1.280804 1.095854 1.249628 15 1 0 -1.280804 -1.095854 1.249628 16 1 0 -2.124033 -1.276440 -0.339969 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349478 3.7576553 2.3797917 ********************************************************************** 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 -- -11.16952 -11.16896 -11.16862 -11.16834 -11.15181 Alpha occ. eigenvalues -- -11.15091 -1.09235 -1.03910 -0.94464 -0.87854 Alpha occ. eigenvalues -- -0.77586 -0.72510 -0.66471 -0.62742 -0.61206 Alpha occ. eigenvalues -- -0.56352 -0.54064 -0.52286 -0.50446 -0.48519 Alpha occ. eigenvalues -- -0.47665 -0.31334 -0.29220 Alpha virt. eigenvalues -- 0.14573 0.17053 0.26441 0.28740 0.30579 Alpha virt. eigenvalues -- 0.31835 0.34068 0.35702 0.37639 0.38687 Alpha virt. eigenvalues -- 0.38926 0.42540 0.43024 0.48111 0.53560 Alpha virt. eigenvalues -- 0.59314 0.63305 0.84101 0.87173 0.96814 Alpha virt. eigenvalues -- 0.96897 0.98634 1.00484 1.01018 1.07035 Alpha virt. eigenvalues -- 1.08299 1.09464 1.12979 1.16177 1.18648 Alpha virt. eigenvalues -- 1.25687 1.25796 1.31743 1.32593 1.32655 Alpha virt. eigenvalues -- 1.36841 1.37300 1.37377 1.40836 1.41344 Alpha virt. eigenvalues -- 1.43870 1.46703 1.47406 1.61229 1.78574 Alpha virt. eigenvalues -- 1.84845 1.86629 1.97376 2.11059 2.63439 Alpha virt. eigenvalues -- 2.69557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341913 0.439271 -0.105812 -0.019997 -0.032946 0.081166 2 C 0.439271 5.281812 0.439271 -0.032946 -0.085945 -0.032946 3 C -0.105812 0.439271 5.341913 0.081166 -0.032946 -0.019997 4 C -0.019997 -0.032946 0.081166 5.341913 0.439271 -0.105812 5 C -0.032946 -0.085945 -0.032946 0.439271 5.281812 0.439271 6 C 0.081166 -0.032946 -0.019997 -0.105812 0.439271 5.341913 7 H 0.392456 -0.044204 0.003244 0.000120 0.000416 -0.009472 8 H -0.043432 0.407737 -0.043432 0.000472 -0.000293 0.000472 9 H 0.000472 -0.000293 0.000472 -0.043432 0.407737 -0.043432 10 H -0.016274 -0.000075 0.000332 0.000911 -0.054308 0.395206 11 H -0.009472 0.000416 0.000120 0.003244 -0.044204 0.392456 12 H 0.395206 -0.054308 0.000911 0.000332 -0.000075 -0.016274 13 H 0.003244 -0.044204 0.392456 -0.009472 0.000416 0.000120 14 H 0.000911 -0.054308 0.395206 -0.016274 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016274 0.395206 -0.054308 0.000911 16 H 0.000120 0.000416 -0.009472 0.392456 -0.044204 0.003244 7 8 9 10 11 12 1 C 0.392456 -0.043432 0.000472 -0.016274 -0.009472 0.395206 2 C -0.044204 0.407737 -0.000293 -0.000075 0.000416 -0.054308 3 C 0.003244 -0.043432 0.000472 0.000332 0.000120 0.000911 4 C 0.000120 0.000472 -0.043432 0.000911 0.003244 0.000332 5 C 0.000416 -0.000293 0.407737 -0.054308 -0.044204 -0.000075 6 C -0.009472 0.000472 -0.043432 0.395206 0.392456 -0.016274 7 H 0.468315 -0.002365 -0.000007 0.000226 -0.000080 -0.023496 8 H -0.002365 0.469651 0.000041 -0.000006 -0.000007 0.002372 9 H -0.000007 0.000041 0.469651 0.002372 -0.002365 -0.000006 10 H 0.000226 -0.000006 0.002372 0.477411 -0.023496 -0.001574 11 H -0.000080 -0.000007 -0.002365 -0.023496 0.468315 0.000226 12 H -0.023496 0.002372 -0.000006 -0.001574 0.000226 0.477411 13 H -0.000058 -0.002365 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002372 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002365 -0.000029 -0.000058 -0.000004 13 14 15 16 1 C 0.003244 0.000911 0.000332 0.000120 2 C -0.044204 -0.054308 -0.000075 0.000416 3 C 0.392456 0.395206 -0.016274 -0.009472 4 C -0.009472 -0.016274 0.395206 0.392456 5 C 0.000416 -0.000075 -0.054308 -0.044204 6 C 0.000120 0.000332 0.000911 0.003244 7 H -0.000058 -0.000029 -0.000004 -0.000001 8 H -0.002365 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002372 -0.002365 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000058 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468315 -0.023496 0.000226 -0.000080 14 H -0.023496 0.477411 -0.001574 0.000226 15 H 0.000226 -0.001574 0.477411 -0.023496 16 H -0.000080 0.000226 -0.023496 0.468315 Mulliken atomic charges: 1 1 C -0.427160 2 C -0.219620 3 C -0.427160 4 C -0.427160 5 C -0.219620 6 C -0.427160 7 H 0.214939 8 H 0.208796 9 H 0.208796 10 H 0.217633 11 H 0.214939 12 H 0.217633 13 H 0.214939 14 H 0.217633 15 H 0.217633 16 H 0.214939 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005412 2 C -0.010824 3 C 0.005412 4 C 0.005412 5 C -0.010824 6 C 0.005412 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): = 587.8651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7129 YY= -44.8217 ZZ= -36.1431 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1797 YY= -5.9291 ZZ= 2.7495 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4121 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4170 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2567 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7359 YYYY= -435.2843 ZZZZ= -89.1379 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4855 XXZZ= -68.2350 YYZZ= -76.0133 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288212424245D+02 E-N=-9.959879555380D+02 KE= 2.312134893899D+02 Symmetry A1 KE= 7.439070551524D+01 Symmetry A2 KE= 3.974689753009D+01 Symmetry B1 KE= 4.104602784331D+01 Symmetry B2 KE= 7.602985850130D+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,1,B5,2,A4,3,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,1,B9,2,A8,3,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=1.38145063 B2=1.38145063 B3=3.22537883 B4=1.38145063 B5=2.14052236 B6=1.07392218 B7=1.07637888 B8=1.07637888 B9=2.41768138 B10=1.07392218 B11=1.07414346 B12=1.07392218 B13=1.07414346 B14=1.07414346 B15=1.07392218 A1=121.67873486 A2=60.02090442 A3=60.02090442 A4=103.37787075 A5=101.06874069 A6=117.4601857 A7=117.4601857 A8=115.09962485 A9=119.65691548 A10=91.36526168 A11=119.65691548 A12=118.86040117 A13=118.86040117 A14=119.65691548 D1=42.39754073 D2=120.65289294 D3=64.77170839 D4=-124.38643585 D5=-93.87727778 D6=-158.64898617 D7=39.67098909 D8=-176.02585693 D9=120.1290118 D10=-176.02585693 D11=34.37924379 D12=-34.37924379 D13=176.02585693 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|18-Feb-2009|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.0867642214, -0.5797581299,0.2308803244|C,0.0978745848,0.3392131263,1.2456739913|C, 1.1902316766,0.2788468945,2.0891891049|C,0.9053557987,-1.5657016327,3. 1371979079|C,-0.2720783381,-2.0562024629,2.6066664441|C,-0.3716400994, -2.4243066571,1.2788891274|H,-0.9793686607,-0.541202284,-0.3650052389| H,-0.7680552083,0.8762424798,1.5925984096|H,-1.1853002579,-1.825385847 6,3.1275703704|H,0.4832081731,-2.8602617424,0.7962279915|H,-1.31912396 4,-2.7410907016,0.8848954242|H,0.7748961409,-0.9716054787,-0.276841304 9|H,1.2690299031,0.9705381268,2.9069072234|H,2.1306931669,-0.060017477 3,1.6961403797|H,1.8390051992,-1.9486737409,2.7692096761|H,0.929274599 7,-1.2293502907,4.1568078865||Version=IA32W-G03RevE.01|State=1-A1|HF=- 231.6028023|RMSD=4.521e-009|RMSF=4.021e-005|Thermal=0.|Dipole=0.052274 6,-0.0225607,-0.0254983|PG=C02V [SGV(C2H2),X(C4H8)]||@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 4 minutes 1.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 18 14:14:26 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: QST2boatTS2.chk Charge = 0 Multiplicity = 1 C,0,-0.0867642214,-0.5797581299,0.2308803244 C,0,0.0978745848,0.3392131263,1.2456739913 C,0,1.1902316766,0.2788468945,2.0891891049 C,0,0.9053557987,-1.5657016327,3.1371979079 C,0,-0.2720783381,-2.0562024629,2.6066664441 C,0,-0.3716400994,-2.4243066571,1.2788891274 H,0,-0.9793686607,-0.541202284,-0.3650052389 H,0,-0.7680552083,0.8762424798,1.5925984096 H,0,-1.1853002579,-1.8253858476,3.1275703704 H,0,0.4832081731,-2.8602617424,0.7962279915 H,0,-1.319123964,-2.7410907016,0.8848954242 H,0,0.7748961409,-0.9716054787,-0.2768413049 H,0,1.2690299031,0.9705381268,2.9069072234 H,0,2.1306931669,-0.0600174773,1.6961403797 H,0,1.8390051992,-1.9486737409,2.7692096761 H,0,0.9292745997,-1.2293502907,4.1568078865 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0741 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1405 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0741 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0741 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0741 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1405 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6569 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8604 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6812 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6787 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4602 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4602 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3779 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6569 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8604 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0687 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3653 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6812 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3779 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3653 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0687 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8604 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6569 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6812 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6787 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4602 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4602 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8604 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6569 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6812 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3779 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0687 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3653 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3779 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3653 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0687 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0259 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.3769 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.3792 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9718 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7717 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.0259 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.3792 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8773 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.3769 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9718 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.129 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3864 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3864 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.4846 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.129 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.4846 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7717 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8773 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.3792 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9718 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.0259 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.3769 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.3792 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0259 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9718 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.3769 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7717 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8773 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.129 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3864 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3864 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.4846 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.129 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.4846 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7717 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8773 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 -0.086764 -0.579758 0.230880 2 6 0 0.097875 0.339213 1.245674 3 6 0 1.190232 0.278847 2.089189 4 6 0 0.905356 -1.565702 3.137198 5 6 0 -0.272078 -2.056202 2.606666 6 6 0 -0.371640 -2.424307 1.278889 7 1 0 -0.979369 -0.541202 -0.365005 8 1 0 -0.768055 0.876242 1.592598 9 1 0 -1.185300 -1.825386 3.127570 10 1 0 0.483208 -2.860262 0.796228 11 1 0 -1.319124 -2.741091 0.884895 12 1 0 0.774896 -0.971605 -0.276841 13 1 0 1.269030 0.970538 2.906907 14 1 0 2.130693 -0.060017 1.696140 15 1 0 1.839005 -1.948674 2.769210 16 1 0 0.929275 -1.229350 4.156808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381451 0.000000 3 C 2.412723 1.381451 0.000000 4 C 3.225379 2.803317 2.140522 0.000000 5 C 2.803317 2.779781 2.803317 1.381451 0.000000 6 C 2.140522 2.803317 3.225379 2.412723 1.381451 7 H 1.073922 2.128350 3.376791 4.106971 3.409739 8 H 2.106744 1.076379 2.106744 3.339039 3.142222 9 H 3.339039 3.142222 3.339039 2.106744 1.076379 10 H 2.417681 3.253786 3.467800 2.708179 2.120060 11 H 2.572509 3.409739 4.106971 3.376791 2.128350 12 H 1.074143 2.120060 2.708179 3.467800 3.253786 13 H 3.376791 2.128350 1.073922 2.572509 3.409739 14 H 2.708179 2.120060 1.074143 2.417681 3.253786 15 H 3.467800 3.253786 2.417681 1.074143 2.120060 16 H 4.106971 3.409739 2.572509 1.073922 2.128350 6 7 8 9 10 6 C 0.000000 7 H 2.572509 0.000000 8 H 3.339039 2.426111 0.000000 9 H 2.106744 3.726878 3.135128 0.000000 10 H 1.074143 2.977521 4.020116 3.047958 0.000000 11 H 1.073922 2.552880 3.726878 2.426111 1.808443 12 H 2.417681 1.808443 3.047958 4.020116 2.191708 13 H 4.106971 4.248066 2.426111 3.726878 4.443817 14 H 3.467800 3.761960 3.047958 4.020116 3.371263 15 H 2.708179 4.443817 4.020116 3.047958 2.561608 16 H 3.376791 4.956134 3.726878 2.426111 3.761960 11 12 13 14 15 11 H 0.000000 12 H 2.977521 0.000000 13 H 4.956134 3.761960 0.000000 14 H 4.443817 2.561608 1.808443 0.000000 15 H 3.761960 3.371263 2.977521 2.191708 0.000000 16 H 4.248066 4.443817 2.552880 2.977521 1.808443 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 1.206362 1.070261 0.178373 2 6 0 0.000000 1.389890 -0.414025 3 6 0 -1.206362 1.070261 0.178373 4 6 0 -1.206362 -1.070261 0.178373 5 6 0 0.000000 -1.389890 -0.414025 6 6 0 1.206362 -1.070261 0.178373 7 1 0 2.124033 1.276440 -0.339969 8 1 0 0.000000 1.567564 -1.475639 9 1 0 0.000000 -1.567564 -1.475639 10 1 0 1.280804 -1.095854 1.249628 11 1 0 2.124033 -1.276440 -0.339969 12 1 0 1.280804 1.095854 1.249628 13 1 0 -2.124033 1.276440 -0.339969 14 1 0 -1.280804 1.095854 1.249628 15 1 0 -1.280804 -1.095854 1.249628 16 1 0 -2.124033 -1.276440 -0.339969 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349478 3.7576553 2.3797917 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 228.8212424245 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: QST2boatTS2.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) = -231.602802327 A.U. after 1 cycles Convg = 0.6267D-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= 5.37D-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= 2.25D-15 Conv= 1.00D-12. Inverted reduced A of dimension 134 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 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 -- -11.16952 -11.16896 -11.16862 -11.16834 -11.15181 Alpha occ. eigenvalues -- -11.15091 -1.09235 -1.03910 -0.94464 -0.87854 Alpha occ. eigenvalues -- -0.77586 -0.72510 -0.66471 -0.62742 -0.61206 Alpha occ. eigenvalues -- -0.56352 -0.54064 -0.52286 -0.50446 -0.48519 Alpha occ. eigenvalues -- -0.47665 -0.31334 -0.29220 Alpha virt. eigenvalues -- 0.14573 0.17053 0.26441 0.28740 0.30579 Alpha virt. eigenvalues -- 0.31835 0.34068 0.35702 0.37639 0.38687 Alpha virt. eigenvalues -- 0.38926 0.42540 0.43024 0.48111 0.53560 Alpha virt. eigenvalues -- 0.59314 0.63305 0.84101 0.87173 0.96814 Alpha virt. eigenvalues -- 0.96897 0.98634 1.00484 1.01018 1.07035 Alpha virt. eigenvalues -- 1.08299 1.09464 1.12979 1.16177 1.18648 Alpha virt. eigenvalues -- 1.25687 1.25796 1.31743 1.32593 1.32655 Alpha virt. eigenvalues -- 1.36841 1.37300 1.37377 1.40836 1.41344 Alpha virt. eigenvalues -- 1.43870 1.46703 1.47406 1.61229 1.78574 Alpha virt. eigenvalues -- 1.84845 1.86629 1.97376 2.11059 2.63439 Alpha virt. eigenvalues -- 2.69557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341913 0.439271 -0.105812 -0.019997 -0.032946 0.081166 2 C 0.439271 5.281812 0.439271 -0.032946 -0.085945 -0.032946 3 C -0.105812 0.439271 5.341913 0.081166 -0.032946 -0.019997 4 C -0.019997 -0.032946 0.081166 5.341913 0.439271 -0.105812 5 C -0.032946 -0.085945 -0.032946 0.439271 5.281812 0.439271 6 C 0.081166 -0.032946 -0.019997 -0.105812 0.439271 5.341913 7 H 0.392456 -0.044204 0.003244 0.000120 0.000416 -0.009472 8 H -0.043432 0.407737 -0.043432 0.000472 -0.000293 0.000472 9 H 0.000472 -0.000293 0.000472 -0.043432 0.407737 -0.043432 10 H -0.016274 -0.000075 0.000332 0.000911 -0.054308 0.395206 11 H -0.009472 0.000416 0.000120 0.003244 -0.044204 0.392456 12 H 0.395206 -0.054308 0.000911 0.000332 -0.000075 -0.016274 13 H 0.003244 -0.044204 0.392456 -0.009472 0.000416 0.000120 14 H 0.000911 -0.054308 0.395206 -0.016274 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016274 0.395206 -0.054308 0.000911 16 H 0.000120 0.000416 -0.009472 0.392456 -0.044204 0.003244 7 8 9 10 11 12 1 C 0.392456 -0.043432 0.000472 -0.016274 -0.009472 0.395206 2 C -0.044204 0.407737 -0.000293 -0.000075 0.000416 -0.054308 3 C 0.003244 -0.043432 0.000472 0.000332 0.000120 0.000911 4 C 0.000120 0.000472 -0.043432 0.000911 0.003244 0.000332 5 C 0.000416 -0.000293 0.407737 -0.054308 -0.044204 -0.000075 6 C -0.009472 0.000472 -0.043432 0.395206 0.392456 -0.016274 7 H 0.468315 -0.002365 -0.000007 0.000226 -0.000080 -0.023496 8 H -0.002365 0.469651 0.000041 -0.000006 -0.000007 0.002372 9 H -0.000007 0.000041 0.469651 0.002372 -0.002365 -0.000006 10 H 0.000226 -0.000006 0.002372 0.477411 -0.023496 -0.001574 11 H -0.000080 -0.000007 -0.002365 -0.023496 0.468315 0.000226 12 H -0.023496 0.002372 -0.000006 -0.001574 0.000226 0.477411 13 H -0.000058 -0.002365 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002372 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002365 -0.000029 -0.000058 -0.000004 13 14 15 16 1 C 0.003244 0.000911 0.000332 0.000120 2 C -0.044204 -0.054308 -0.000075 0.000416 3 C 0.392456 0.395206 -0.016274 -0.009472 4 C -0.009472 -0.016274 0.395206 0.392456 5 C 0.000416 -0.000075 -0.054308 -0.044204 6 C 0.000120 0.000332 0.000911 0.003244 7 H -0.000058 -0.000029 -0.000004 -0.000001 8 H -0.002365 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002372 -0.002365 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000058 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468315 -0.023496 0.000226 -0.000080 14 H -0.023496 0.477411 -0.001574 0.000226 15 H 0.000226 -0.001574 0.477411 -0.023496 16 H -0.000080 0.000226 -0.023496 0.468315 Mulliken atomic charges: 1 1 C -0.427160 2 C -0.219620 3 C -0.427160 4 C -0.427160 5 C -0.219620 6 C -0.427160 7 H 0.214939 8 H 0.208796 9 H 0.208796 10 H 0.217633 11 H 0.214939 12 H 0.217633 13 H 0.214939 14 H 0.217633 15 H 0.217633 16 H 0.214939 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005412 2 C -0.010824 3 C 0.005412 4 C 0.005412 5 C -0.010824 6 C 0.005412 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 0.064234 2 C -0.168615 3 C 0.064234 4 C 0.064234 5 C -0.168615 6 C 0.064234 7 H 0.004930 8 H 0.022906 9 H 0.022906 10 H 0.003691 11 H 0.004930 12 H 0.003691 13 H 0.004930 14 H 0.003691 15 H 0.003691 16 H 0.004930 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072854 2 C -0.145709 3 C 0.072854 4 C 0.072854 5 C -0.145709 6 C 0.072854 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): = 587.8651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7129 YY= -44.8217 ZZ= -36.1431 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1797 YY= -5.9291 ZZ= 2.7495 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4121 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4170 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2567 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7359 YYYY= -435.2843 ZZZZ= -89.1379 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4855 XXZZ= -68.2350 YYZZ= -76.0133 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288212424245D+02 E-N=-9.959879555339D+02 KE= 2.312134893900D+02 Symmetry A1 KE= 7.439070551976D+01 Symmetry A2 KE= 3.974689752361D+01 Symmetry B1 KE= 4.104602784343D+01 Symmetry B2 KE= 7.602985850322D+01 Exact polarizability: 74.251 0.000 63.771 0.000 0.000 50.326 Approx polarizability: 74.176 0.000 59.565 0.000 0.000 47.586 Full mass-weighted force constant matrix: Low frequencies --- -839.9292 -4.7663 -1.8922 -0.0010 0.0008 0.0053 Low frequencies --- 4.0995 155.1089 381.7199 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1547607 6.2338787 0.3273240 Diagonal vibrational hyperpolarizability: -0.0000040 0.0000945 -0.5316572 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 -- -839.9292 155.1089 381.7199 Red. masses -- 8.4481 2.2246 5.3845 Frc consts -- 3.5115 0.0315 0.4623 IR Inten -- 1.5984 0.0000 0.0605 Raman Activ -- 27.0306 0.1957 42.3572 Depolar (P) -- 0.7500 0.7500 0.1875 Depolar (U) -- 0.8571 0.8571 0.3157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.40 -0.03 -0.04 -0.01 0.16 0.01 0.28 0.00 2 6 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 0.00 3 6 -0.06 -0.40 0.03 -0.04 0.01 -0.16 -0.01 0.28 0.00 4 6 -0.06 0.40 0.03 0.04 0.01 0.16 -0.01 -0.28 0.00 5 6 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 0.00 6 6 -0.06 -0.40 -0.03 0.04 -0.01 -0.16 0.01 -0.28 0.00 7 1 0.01 0.02 -0.03 0.04 0.05 0.33 0.02 0.28 0.01 8 1 0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.36 0.03 9 1 0.05 0.00 0.00 -0.19 0.00 0.00 0.00 -0.36 0.03 10 1 -0.06 0.27 -0.03 0.22 -0.12 -0.17 0.00 -0.08 0.00 11 1 0.01 -0.02 -0.03 -0.04 0.05 -0.33 0.02 -0.28 0.01 12 1 -0.06 -0.27 -0.03 -0.22 -0.12 0.17 0.00 0.08 0.00 13 1 0.01 -0.02 0.03 0.04 -0.05 -0.33 -0.02 0.28 0.01 14 1 -0.06 0.27 0.03 -0.22 0.12 -0.17 0.00 0.08 0.00 15 1 -0.06 -0.27 0.03 0.22 0.12 0.17 0.00 -0.08 0.00 16 1 0.01 0.02 0.03 -0.04 -0.05 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 395.0951 441.8111 459.2710 Red. masses -- 4.5457 2.1407 2.1548 Frc consts -- 0.4181 0.2462 0.2678 IR Inten -- 0.0000 12.1427 0.0036 Raman Activ -- 21.1083 18.2338 1.8001 Depolar (P) -- 0.7500 0.7500 0.1116 Depolar (U) -- 0.8571 0.8571 0.2008 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 -0.16 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 0.16 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 0.16 -0.22 -0.04 -0.06 -0.24 -0.09 -0.20 -0.18 -0.06 15 1 -0.16 -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 -- 459.6459 494.1396 858.2775 Red. masses -- 1.7175 1.8141 1.4368 Frc consts -- 0.2138 0.2610 0.6236 IR Inten -- 2.8119 0.0420 0.1283 Raman Activ -- 0.6246 8.2314 5.1403 Depolar (P) -- 0.7500 0.1967 0.7307 Depolar (U) -- 0.8571 0.3287 0.8444 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.03 0.08 0.05 -0.02 -0.03 0.00 0.01 2 6 0.00 -0.03 0.12 0.00 -0.10 0.08 0.00 0.13 0.00 3 6 -0.09 0.01 -0.03 -0.08 0.05 -0.02 0.03 0.00 0.01 4 6 0.09 0.01 0.03 -0.08 -0.05 -0.02 0.03 0.00 0.01 5 6 0.00 -0.03 -0.12 0.00 0.10 0.08 0.00 -0.13 0.00 6 6 -0.09 0.01 0.03 0.08 -0.05 -0.02 -0.03 0.00 0.01 7 1 -0.04 -0.03 -0.28 -0.03 -0.01 -0.25 -0.03 -0.38 -0.13 8 1 0.00 -0.13 0.10 0.00 -0.31 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 0.01 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 0.01 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 0.01 15 1 0.36 0.09 0.05 -0.32 -0.12 -0.04 -0.08 -0.21 0.01 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 -- 865.1964 871.9585 885.7827 Red. masses -- 1.2601 1.4575 1.0881 Frc consts -- 0.5558 0.6529 0.5030 IR Inten -- 15.8517 71.4952 7.3955 Raman Activ -- 1.1360 6.2496 0.6251 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 -0.38 -0.09 0.09 0.00 0.00 9 1 0.06 0.00 0.00 0.00 -0.38 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 -- 980.9129 1084.8858 1105.7651 Red. masses -- 1.2293 1.0425 1.8279 Frc consts -- 0.6969 0.7229 1.3168 IR Inten -- 0.0000 0.0000 2.6532 Raman Activ -- 0.7811 3.8197 7.0966 Depolar (P) -- 0.7500 0.7500 0.0506 Depolar (U) -- 0.8571 0.8571 0.0963 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 -- 1119.0012 1131.0216 1160.4576 Red. masses -- 1.0767 1.9128 1.2588 Frc consts -- 0.7944 1.4416 0.9987 IR Inten -- 0.2043 26.5592 0.1548 Raman Activ -- 0.0001 0.1117 19.3578 Depolar (P) -- 0.7500 0.7500 0.3183 Depolar (U) -- 0.8571 0.8571 0.4829 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 -- 1162.4638 1188.0962 1197.8028 Red. masses -- 1.2214 1.2194 1.2365 Frc consts -- 0.9725 1.0142 1.0452 IR Inten -- 31.4716 0.0000 0.0000 Raman Activ -- 2.9720 5.4536 6.9407 Depolar (P) -- 0.7500 0.1529 0.7500 Depolar (U) -- 0.8571 0.2652 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.04 -0.02 0.02 0.01 -0.07 0.00 2 6 0.00 -0.06 -0.04 0.00 -0.03 -0.05 0.01 0.00 0.00 3 6 -0.02 0.03 0.03 -0.04 -0.02 0.02 0.01 0.07 0.00 4 6 0.02 0.03 -0.03 -0.04 0.02 0.02 -0.01 0.07 0.00 5 6 0.00 -0.06 0.04 0.00 0.03 -0.05 -0.01 0.00 0.00 6 6 -0.02 0.03 -0.03 0.04 0.02 0.02 -0.01 -0.07 0.00 7 1 0.07 -0.35 -0.02 0.06 -0.03 0.02 -0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.44 0.03 0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.03 -0.02 0.00 0.00 10 1 -0.02 0.09 -0.03 0.02 -0.38 0.03 0.02 0.36 0.00 11 1 -0.07 -0.35 0.02 0.06 0.03 0.02 0.05 0.33 -0.04 12 1 0.02 0.09 0.03 0.02 0.38 0.03 -0.02 0.36 0.00 13 1 -0.07 -0.35 -0.02 -0.06 -0.03 0.02 -0.05 -0.33 -0.04 14 1 -0.02 0.09 0.03 -0.02 0.38 0.03 -0.02 -0.36 0.00 15 1 0.02 0.09 -0.03 -0.02 -0.38 0.03 0.02 -0.36 0.00 16 1 0.07 -0.35 0.02 -0.06 0.03 0.02 0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1218.0971 1396.3561 1403.0447 Red. masses -- 1.2706 1.4491 2.0937 Frc consts -- 1.1108 1.6647 2.4284 IR Inten -- 20.4004 3.5201 2.1153 Raman Activ -- 3.2324 7.0318 2.5991 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 -0.05 -0.02 -0.05 0.02 -0.03 0.09 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 -0.17 3 6 0.03 0.07 0.00 -0.05 0.02 0.05 -0.02 -0.03 0.09 4 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 0.02 -0.03 -0.09 5 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 0.17 6 6 0.03 0.07 0.00 -0.05 0.02 -0.05 -0.02 -0.03 -0.09 7 1 -0.05 -0.13 -0.10 -0.08 0.11 -0.06 -0.07 0.15 -0.04 8 1 0.00 -0.15 -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 0.10 -0.08 -0.11 -0.06 0.07 0.15 0.04 12 1 0.06 -0.45 -0.01 -0.20 0.23 -0.05 0.41 -0.06 0.07 13 1 0.05 -0.13 -0.10 -0.08 -0.11 0.06 0.07 0.15 -0.04 14 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 15 1 0.06 -0.45 0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 16 1 -0.05 -0.13 0.10 -0.08 0.11 0.06 -0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.5817 1423.4528 1582.9599 Red. masses -- 1.8768 1.3469 1.3355 Frc consts -- 2.2221 1.6080 1.9717 IR Inten -- 0.1044 0.0000 10.4217 Raman Activ -- 9.9483 8.9313 0.0170 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0955 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 -- 1599.7188 1671.4401 1687.0141 Red. masses -- 1.1984 1.2691 1.5062 Frc consts -- 1.8069 2.0889 2.5257 IR Inten -- 0.0000 0.5742 0.0562 Raman Activ -- 9.3670 3.5361 23.4429 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 -- 1687.1585 1747.4999 3302.1513 Red. masses -- 1.2401 2.8535 1.0723 Frc consts -- 2.0798 5.1340 6.8888 IR Inten -- 8.4921 0.0000 0.7354 Raman Activ -- 10.5145 22.4117 21.0650 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 0.12 -0.02 0.03 0.02 0.00 0.00 2 6 0.00 -0.02 0.03 -0.22 0.00 0.00 0.00 -0.01 0.05 3 6 0.06 0.01 -0.04 0.12 0.02 -0.03 -0.02 0.00 0.00 4 6 0.06 -0.01 -0.04 -0.12 0.02 0.03 0.02 0.00 0.00 5 6 0.00 0.02 0.03 0.22 0.00 0.00 0.00 -0.01 -0.05 6 6 -0.06 -0.01 -0.04 -0.12 -0.02 -0.03 -0.02 0.00 0.00 7 1 0.16 -0.01 0.33 0.00 -0.01 -0.20 -0.21 -0.04 0.12 8 1 0.00 0.00 0.04 0.38 0.00 0.00 0.00 0.10 -0.55 9 1 0.00 0.00 0.04 -0.38 0.00 0.00 0.00 0.10 0.55 10 1 0.32 -0.07 -0.06 0.30 -0.01 -0.08 0.01 0.00 0.17 11 1 0.16 0.01 0.33 0.00 -0.01 0.20 0.21 -0.04 -0.12 12 1 0.32 0.07 -0.06 -0.30 -0.01 0.08 -0.01 0.00 -0.17 13 1 -0.16 -0.01 0.33 0.00 0.01 0.20 0.21 -0.04 0.12 14 1 -0.32 0.07 -0.06 -0.30 0.01 -0.08 0.01 0.00 -0.17 15 1 -0.32 -0.07 -0.06 0.30 0.01 0.08 -0.01 0.00 0.17 16 1 -0.16 0.01 0.33 0.00 0.01 -0.20 -0.21 -0.04 -0.12 34 35 36 A2 A1 B2 Frequencies -- 3303.5381 3307.2971 3309.4838 Red. masses -- 1.0589 1.0818 1.0740 Frc consts -- 6.8086 6.9716 6.9308 IR Inten -- 0.0000 27.3121 30.8361 Raman Activ -- 27.2048 78.4264 1.7466 Depolar (P) -- 0.7500 0.6947 0.7500 Depolar (U) -- 0.8571 0.8199 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.03 3 6 0.03 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 -0.03 0.00 0.02 0.01 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 0.03 6 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 -0.26 -0.05 0.16 0.15 0.03 -0.09 -0.18 -0.04 0.11 8 1 0.00 0.00 0.00 0.00 -0.11 0.64 0.00 -0.07 0.39 9 1 0.00 0.00 0.00 0.00 0.11 0.64 0.00 -0.07 -0.39 10 1 0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 0.36 11 1 0.26 -0.05 -0.16 0.15 -0.03 -0.09 0.18 -0.04 -0.11 12 1 -0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 -0.36 13 1 -0.26 0.05 -0.16 -0.15 0.03 -0.09 0.18 -0.04 0.11 14 1 -0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 -0.36 15 1 0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 0.36 16 1 0.26 0.05 0.16 -0.15 -0.03 -0.09 -0.18 -0.04 -0.11 37 38 39 B1 A1 A2 Frequencies -- 3318.0929 3325.1948 3380.2476 Red. masses -- 1.0557 1.0642 1.1151 Frc consts -- 6.8479 6.9329 7.5070 IR Inten -- 31.1113 1.1132 0.0000 Raman Activ -- 0.3301 361.5542 23.2744 Depolar (P) -- 0.7500 0.0779 0.7500 Depolar (U) -- 0.8571 0.1446 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 0.06 -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 0.31 11 1 -0.29 0.06 0.17 0.26 -0.06 -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 -0.31 13 1 -0.29 0.06 -0.17 -0.26 0.06 -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 0.31 15 1 -0.02 0.00 0.36 -0.02 0.00 0.36 0.03 0.00 -0.31 16 1 -0.29 -0.06 -0.17 -0.26 -0.06 -0.15 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3384.3292 3397.3595 3404.1818 Red. masses -- 1.1149 1.1140 1.1139 Frc consts -- 7.5234 7.5755 7.6052 IR Inten -- 1.5101 12.3420 40.1751 Raman Activ -- 36.0301 91.8924 97.2761 Depolar (P) -- 0.7500 0.7500 0.6101 Depolar (U) -- 0.8571 0.8571 0.7578 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 -- 397.96295 480.28386 758.36099 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 0.18034 0.11421 Rotational constants (GHZ): 4.53495 3.75766 2.37979 1 imaginary frequencies ignored. Zero-point vibrational energy 398742.9 (Joules/Mol) 95.30185 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.17 549.21 568.45 635.67 660.79 (Kelvin) 661.33 710.96 1234.87 1244.82 1254.55 1274.44 1411.31 1560.91 1590.95 1609.99 1627.29 1669.64 1672.52 1709.40 1723.37 1752.57 2009.04 2018.67 2039.58 2048.03 2277.52 2301.64 2404.83 2427.23 2427.44 2514.26 4751.05 4753.05 4758.46 4761.60 4773.99 4784.21 4863.42 4869.29 4888.04 4897.85 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123681 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479122 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.565 73.173 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.057 15.604 8.947 Vibration 1 0.620 1.897 2.609 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.481 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.340 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.129097D-56 -56.889082 -130.991953 Total V=0 0.928062D+13 12.967577 29.858950 Vib (Bot) 0.648180D-69 -69.188304 -159.311958 Vib (Bot) 1 0.130531D+01 0.115714 0.266441 Vib (Bot) 2 0.473090D+00 -0.325056 -0.748469 Vib (Bot) 3 0.452736D+00 -0.344155 -0.792445 Vib (Bot) 4 0.390714D+00 -0.408141 -0.939780 Vib (Bot) 5 0.370567D+00 -0.431134 -0.992722 Vib (Bot) 6 0.370150D+00 -0.431622 -0.993847 Vib (Bot) 7 0.334331D+00 -0.475824 -1.095625 Vib (V=0) 0.465967D+01 0.668355 1.538945 Vib (V=0) 1 0.189780D+01 0.278250 0.640694 Vib (V=0) 2 0.118834D+01 0.074941 0.172559 Vib (V=0) 3 0.117451D+01 0.069858 0.160855 Vib (V=0) 4 0.113455D+01 0.054825 0.126239 Vib (V=0) 5 0.112235D+01 0.050128 0.115425 Vib (V=0) 6 0.112210D+01 0.050032 0.115204 Vib (V=0) 7 0.110148D+01 0.041976 0.096654 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681435D+05 4.833425 11.129372 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065488 -0.000017074 0.000074413 2 6 0.000051176 0.000012918 -0.000041136 3 6 -0.000083035 -0.000028872 0.000048879 4 6 -0.000067102 0.000074297 -0.000009739 5 6 0.000041039 -0.000052716 -0.000003845 6 6 -0.000049555 0.000086095 0.000015796 7 1 -0.000014713 0.000021673 0.000014216 8 1 0.000008508 -0.000019446 0.000003138 9 1 0.000013076 0.000010131 -0.000013666 10 1 0.000061102 -0.000046139 -0.000007965 11 1 -0.000017310 0.000004855 0.000023771 12 1 0.000068482 0.000001649 -0.000035116 13 1 -0.000026224 0.000013933 -0.000002536 14 1 0.000058123 -0.000005316 -0.000050191 15 1 0.000050743 -0.000053104 -0.000023039 16 1 -0.000028822 -0.000002884 0.000007019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086095 RMS 0.000040209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070932 RMS 0.000021390 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 --- -0.07800 0.00294 0.00917 0.01563 0.01653 Eigenvalues --- 0.01701 0.03078 0.03117 0.03761 0.03990 Eigenvalues --- 0.04921 0.04993 0.05483 0.05885 0.06442 Eigenvalues --- 0.06457 0.06620 0.06644 0.06912 0.07533 Eigenvalues --- 0.08515 0.08738 0.10149 0.13074 0.13194 Eigenvalues --- 0.14245 0.16294 0.22098 0.38555 0.38611 Eigenvalues --- 0.38962 0.39107 0.39294 0.39623 0.39775 Eigenvalues --- 0.39810 0.39891 0.40202 0.40275 0.48018 Eigenvalues --- 0.48497 0.577761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.14995 0.00161 0.00366 -0.14995 0.00000 R6 R7 R8 R9 R10 1 0.55520 -0.00161 -0.00366 -0.14995 -0.00366 R11 R12 R13 R14 R15 1 -0.00161 0.14995 0.00000 0.00366 0.00161 R16 A1 A2 A3 A4 1 -0.55520 -0.04019 -0.04810 -0.01232 0.00000 A5 A6 A7 A8 A9 1 -0.01820 0.01820 -0.09564 0.04019 0.04810 A10 A11 A12 A13 A14 1 -0.00076 -0.10168 0.01232 -0.09564 -0.10168 A15 A16 A17 A18 A19 1 -0.00076 0.04810 0.04019 0.01232 0.00000 A20 A21 A22 A23 A24 1 0.01820 -0.01820 -0.04810 -0.04019 -0.01232 A25 A26 A27 A28 A29 1 0.09564 0.00076 0.10168 0.09564 0.10168 A30 D1 D2 D3 D4 1 0.00076 0.09735 0.09365 -0.11377 -0.11747 D5 D6 D7 D8 D9 1 0.04828 0.09735 -0.11377 0.04458 0.09365 D10 D11 D12 D13 D14 1 -0.11747 0.00000 0.00488 -0.00577 0.00577 D15 D16 D17 D18 D19 1 0.01065 0.00000 -0.00488 0.00000 -0.01065 D20 D21 D22 D23 D24 1 -0.04828 -0.04458 0.11377 0.11747 -0.09735 D25 D26 D27 D28 D29 1 -0.09365 0.11377 -0.09735 0.11747 -0.09365 D30 D31 D32 D33 D34 1 0.04828 0.04458 0.00000 0.00488 -0.00577 D35 D36 D37 D38 D39 1 0.00577 0.01065 0.00000 -0.00488 0.00000 D40 D41 D42 1 -0.01065 -0.04828 -0.04458 Angle between quadratic step and forces= 60.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028896 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 -0.00004 0.00000 -0.00001 -0.00001 2.61055 R2 2.02942 0.00001 0.00000 0.00002 0.00002 2.02944 R3 2.02984 0.00007 0.00000 0.00020 0.00020 2.03003 R4 2.61056 -0.00004 0.00000 -0.00001 -0.00001 2.61055 R5 2.03406 -0.00002 0.00000 -0.00002 -0.00002 2.03404 R6 4.04500 -0.00001 0.00000 -0.00102 -0.00102 4.04398 R7 2.02942 0.00001 0.00000 0.00002 0.00002 2.02944 R8 2.02984 0.00007 0.00000 0.00020 0.00020 2.03003 R9 2.61056 -0.00004 0.00000 -0.00001 -0.00001 2.61055 R10 2.02984 0.00007 0.00000 0.00020 0.00020 2.03003 R11 2.02942 0.00001 0.00000 0.00002 0.00002 2.02944 R12 2.61056 -0.00004 0.00000 -0.00001 -0.00001 2.61055 R13 2.03406 -0.00002 0.00000 -0.00002 -0.00002 2.03404 R14 2.02984 0.00007 0.00000 0.00020 0.00020 2.03003 R15 2.02942 0.00001 0.00000 0.00002 0.00002 2.02944 R16 4.04500 -0.00001 0.00000 -0.00102 -0.00102 4.04398 A1 2.08841 -0.00001 0.00000 -0.00031 -0.00031 2.08810 A2 2.07451 -0.00001 0.00000 -0.00012 -0.00012 2.07439 A3 2.00157 0.00001 0.00000 0.00009 0.00009 2.00165 A4 2.12369 0.00003 0.00000 0.00010 0.00010 2.12379 A5 2.05007 -0.00001 0.00000 -0.00017 -0.00017 2.04989 A6 2.05007 -0.00001 0.00000 -0.00017 -0.00017 2.04989 A7 1.80428 -0.00001 0.00000 0.00013 0.00013 1.80442 A8 2.08841 -0.00001 0.00000 -0.00031 -0.00031 2.08810 A9 2.07451 -0.00001 0.00000 -0.00012 -0.00012 2.07439 A10 1.76398 0.00001 0.00000 0.00008 0.00008 1.76406 A11 1.59462 0.00002 0.00000 0.00050 0.00050 1.59512 A12 2.00157 0.00001 0.00000 0.00009 0.00009 2.00165 A13 1.80428 -0.00001 0.00000 0.00013 0.00013 1.80442 A14 1.59462 0.00002 0.00000 0.00050 0.00050 1.59512 A15 1.76398 0.00001 0.00000 0.00008 0.00008 1.76406 A16 2.07451 -0.00001 0.00000 -0.00012 -0.00012 2.07439 A17 2.08841 -0.00001 0.00000 -0.00031 -0.00031 2.08810 A18 2.00157 0.00001 0.00000 0.00009 0.00009 2.00165 A19 2.12369 0.00003 0.00000 0.00010 0.00010 2.12379 A20 2.05007 -0.00001 0.00000 -0.00017 -0.00017 2.04989 A21 2.05007 -0.00001 0.00000 -0.00017 -0.00017 2.04989 A22 2.07451 -0.00001 0.00000 -0.00012 -0.00012 2.07439 A23 2.08841 -0.00001 0.00000 -0.00031 -0.00031 2.08810 A24 2.00157 0.00001 0.00000 0.00009 0.00009 2.00165 A25 1.80428 -0.00001 0.00000 0.00013 0.00013 1.80442 A26 1.76398 0.00001 0.00000 0.00008 0.00008 1.76406 A27 1.59462 0.00002 0.00000 0.00050 0.00050 1.59512 A28 1.80428 -0.00001 0.00000 0.00013 0.00013 1.80442 A29 1.59462 0.00002 0.00000 0.00050 0.00050 1.59512 A30 1.76398 0.00001 0.00000 0.00008 0.00008 1.76406 D1 3.07223 0.00000 0.00000 -0.00029 -0.00029 3.07194 D2 0.30328 0.00001 0.00000 0.00051 0.00051 0.30379 D3 -0.60003 -0.00002 0.00000 -0.00097 -0.00097 -0.60100 D4 2.91421 -0.00001 0.00000 -0.00017 -0.00017 2.91403 D5 -1.13048 0.00000 0.00000 0.00033 0.00033 -1.13015 D6 -3.07223 0.00000 0.00000 0.00029 0.00029 -3.07194 D7 0.60003 0.00002 0.00000 0.00097 0.00097 0.60100 D8 1.63847 -0.00001 0.00000 -0.00046 -0.00046 1.63801 D9 -0.30328 -0.00001 0.00000 -0.00051 -0.00051 -0.30379 D10 -2.91421 0.00001 0.00000 0.00017 0.00017 -2.91403 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09665 0.00000 0.00000 0.00004 0.00004 2.09669 D13 -2.17095 0.00002 0.00000 0.00025 0.00025 -2.17070 D14 2.17095 -0.00002 0.00000 -0.00025 -0.00025 2.17070 D15 -2.01559 -0.00002 0.00000 -0.00021 -0.00021 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09665 0.00000 0.00000 -0.00004 -0.00004 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01559 0.00002 0.00000 0.00021 0.00021 2.01580 D20 1.13048 0.00000 0.00000 -0.00033 -0.00033 1.13015 D21 -1.63847 0.00001 0.00000 0.00046 0.00046 -1.63801 D22 -0.60003 -0.00002 0.00000 -0.00097 -0.00097 -0.60100 D23 2.91421 -0.00001 0.00000 -0.00017 -0.00017 2.91403 D24 3.07223 0.00000 0.00000 -0.00029 -0.00029 3.07194 D25 0.30328 0.00001 0.00000 0.00051 0.00051 0.30379 D26 0.60003 0.00002 0.00000 0.00097 0.00097 0.60100 D27 -3.07223 0.00000 0.00000 0.00029 0.00029 -3.07194 D28 -2.91421 0.00001 0.00000 0.00017 0.00017 -2.91403 D29 -0.30328 -0.00001 0.00000 -0.00051 -0.00051 -0.30379 D30 1.13048 0.00000 0.00000 -0.00033 -0.00033 1.13015 D31 -1.63847 0.00001 0.00000 0.00046 0.00046 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09665 0.00000 0.00000 -0.00004 -0.00004 -2.09669 D34 2.17095 -0.00002 0.00000 -0.00025 -0.00025 2.17070 D35 -2.17095 0.00002 0.00000 0.00025 0.00025 -2.17070 D36 2.01559 0.00002 0.00000 0.00021 0.00021 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09665 0.00000 0.00000 0.00004 0.00004 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01559 -0.00002 0.00000 -0.00021 -0.00021 -2.01580 D41 -1.13048 0.00000 0.00000 0.00033 0.00033 -1.13015 D42 1.63847 -0.00001 0.00000 -0.00046 -0.00046 1.63801 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000897 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-1.638480D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0741 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1405 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0741 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0741 -DE/DX = 0.0001 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0741 -DE/DX = 0.0001 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1405 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6569 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8604 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6812 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6787 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4602 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4602 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3779 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6569 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8604 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0687 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3653 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6812 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3779 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3653 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0687 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8604 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6569 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6812 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6787 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4602 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4602 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8604 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6569 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6812 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3779 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0687 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3653 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3779 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3653 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0687 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0259 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.3769 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.3792 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9718 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7717 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0259 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.3792 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8773 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3769 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9718 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.129 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3864 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3864 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4846 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.129 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4846 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7717 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8773 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.3792 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9718 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0259 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3769 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.3792 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0259 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9718 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.3769 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7717 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8773 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.129 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3864 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3864 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4846 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.129 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4846 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7717 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8773 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|18-Feb-2009|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,-0.0867642214,-0.5797581299,0.2308803244|C,0.0978745848,0.3392131 263,1.2456739913|C,1.1902316766,0.2788468945,2.0891891049|C,0.90535579 87,-1.5657016327,3.1371979079|C,-0.2720783381,-2.0562024629,2.60666644 41|C,-0.3716400994,-2.4243066571,1.2788891274|H,-0.9793686607,-0.54120 2284,-0.3650052389|H,-0.7680552083,0.8762424798,1.5925984096|H,-1.1853 002579,-1.8253858476,3.1275703704|H,0.4832081731,-2.8602617424,0.79622 79915|H,-1.319123964,-2.7410907016,0.8848954242|H,0.7748961409,-0.9716 054787,-0.2768413049|H,1.2690299031,0.9705381268,2.9069072234|H,2.1306 931669,-0.0600174773,1.6961403797|H,1.8390051992,-1.9486737409,2.76920 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 18 14:15:02 2009.