Entering Link 1 = C:\G03W\l1.exe PID= 2268. 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=QST2_boat_ts_1 %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 112.663 A3 112.663 A4 125.22114 A5 121.99825 A6 119.20013 A7 115.57575 A8 99.37093 A9 150.9196 A10 121.70876 A11 109.91732 A12 109.8533 A13 109.45026 A14 108.07012 D1 -118.95245 D2 180. D3 118.95245 D4 179.63681 D5 -179.34278 D6 -60.41153 D7 119.21704 D8 118.6284 D9 -0.59873 D10 120.46272 D11 3.3521 D12 -57.46882 D13 58.36159 ------------------- 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 3.61336 B4 1.33824 B5 1.55508 B6 1.10035 B7 1.09169 B8 1.09169 B9 2.18242 B10 1.10035 B11 1.0986 B12 1.08596 B13 1.08782 B14 1.08782 B15 1.08596 A1 125.22114 A2 142.79677 A3 30.27796 A4 112.663 A5 108.07012 A6 115.57575 A7 119.20013 A8 95.94628 A9 109.91732 A10 109.45026 A11 121.99825 A12 121.70876 A13 121.70876 A14 121.99825 D1 144.91935 D2 -111.37494 D3 118.95245 D4 58.36159 D5 -60.41153 D6 -179.34278 D7 142.67753 D8 120.46272 D9 -57.46882 D10 -179.63681 D11 0.59873 D12 -0.59873 D13 179.63681 Iteration 1 RMS(Cart)= 0.14978490 RMS(Int)= 0.66730735 Iteration 2 RMS(Cart)= 0.14039973 RMS(Int)= 0.59074151 Iteration 3 RMS(Cart)= 0.12364548 RMS(Int)= 0.51952866 Iteration 4 RMS(Cart)= 0.09610087 RMS(Int)= 0.45501352 Iteration 5 RMS(Cart)= 0.08240356 RMS(Int)= 0.39559867 Iteration 6 RMS(Cart)= 0.07599025 RMS(Int)= 0.34031235 Iteration 7 RMS(Cart)= 0.07180490 RMS(Int)= 0.28906336 Iteration 8 RMS(Cart)= 0.06812102 RMS(Int)= 0.24239674 Iteration 9 RMS(Cart)= 0.06388440 RMS(Int)= 0.20180822 Iteration 10 RMS(Cart)= 0.05761739 RMS(Int)= 0.16866227 Iteration 11 RMS(Cart)= 0.05176587 RMS(Int)= 0.14357509 Iteration 12 RMS(Cart)= 0.04237674 RMS(Int)= 0.12735412 Iteration 13 RMS(Cart)= 0.02793489 RMS(Int)= 0.11659192 Iteration 14 RMS(Cart)= 0.02766226 RMS(Int)= 0.10886278 Iteration 15 RMS(Cart)= 0.02669186 RMS(Int)= 0.10409138 Iteration 16 RMS(Cart)= 0.02512372 RMS(Int)= 0.10212871 Iteration 17 RMS(Cart)= 0.00794224 RMS(Int)= 0.10204581 Iteration 18 RMS(Cart)= 0.00043387 RMS(Int)= 0.10204903 Iteration 19 RMS(Cart)= 0.00013488 RMS(Int)= 0.10204901 Iteration 20 RMS(Cart)= 0.00004491 RMS(Int)= 0.10204864 Iteration 21 RMS(Cart)= 0.00001608 RMS(Int)= 0.10204840 Iteration 22 RMS(Cart)= 0.00000594 RMS(Int)= 0.10204829 Iteration 23 RMS(Cart)= 0.00000222 RMS(Int)= 0.10204824 Iteration 24 RMS(Cart)= 0.00000084 RMS(Int)= 0.10204822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3842 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) 1.3842 1.507 1.3382 estimate D2E/DX2 ! ! R5 R(2,8) 1.0917 1.0917 1.0917 estimate D2E/DX2 ! ! R6 R(3,4) 3.8249 1.5551 6.0391 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) 1.3842 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) 1.3842 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) 3.8249 6.0391 1.5551 estimate D2E/DX2 ! ! A1 A(2,1,7) 112.3121 121.9983 109.9173 estimate D2E/DX2 ! ! A2 A(2,1,12) 130.5318 121.7088 109.8533 estimate D2E/DX2 ! ! A3 A(7,1,12) 112.7892 116.2926 106.696 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6571 125.2211 125.2211 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.1416 119.2001 115.5758 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.1416 115.5758 119.2001 estimate D2E/DX2 ! ! A7 A(2,3,4) 55.0148 112.663 28.0884 estimate D2E/DX2 ! ! A8 A(2,3,13) 112.3121 109.9173 121.9983 estimate D2E/DX2 ! ! A9 A(2,3,14) 130.532 109.8533 121.7088 estimate D2E/DX2 ! ! A10 A(4,3,13) 137.6268 108.0701 145.5491 estimate D2E/DX2 ! ! A11 A(4,3,14) 100.4874 109.4503 96.0955 estimate D2E/DX2 ! ! A12 A(13,3,14) 112.7891 106.696 116.2926 estimate D2E/DX2 ! ! A13 A(3,4,5) 55.0148 112.663 28.0884 estimate D2E/DX2 ! ! A14 A(3,4,15) 100.4874 109.4503 96.0955 estimate D2E/DX2 ! ! A15 A(3,4,16) 137.6268 108.0701 145.5491 estimate D2E/DX2 ! ! A16 A(5,4,15) 130.532 109.8533 121.7088 estimate D2E/DX2 ! ! A17 A(5,4,16) 112.3121 109.9173 121.9983 estimate D2E/DX2 ! ! A18 A(15,4,16) 112.7891 106.696 116.2926 estimate D2E/DX2 ! ! A19 A(4,5,6) 121.6571 125.2211 125.2211 estimate D2E/DX2 ! ! A20 A(4,5,9) 119.1416 115.5758 119.2001 estimate D2E/DX2 ! ! A21 A(6,5,9) 119.1416 119.2001 115.5758 estimate D2E/DX2 ! ! A22 A(5,6,10) 130.5318 121.7088 109.8533 estimate D2E/DX2 ! ! A23 A(5,6,11) 112.3121 121.9983 109.9173 estimate D2E/DX2 ! ! A24 A(10,6,11) 112.7892 116.2926 106.696 estimate D2E/DX2 ! ! A25 A(2,1,6) 55.0148 28.0884 112.663 estimate D2E/DX2 ! ! A26 A(6,1,7) 137.6268 145.5491 108.0701 estimate D2E/DX2 ! ! A27 A(6,1,12) 100.4873 96.0955 109.4503 estimate D2E/DX2 ! ! A28 A(1,6,5) 55.0148 28.0884 112.663 estimate D2E/DX2 ! ! A29 A(1,6,10) 100.4873 96.0955 109.4503 estimate D2E/DX2 ! ! A30 A(1,6,11) 137.6268 145.5491 108.0701 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -155.7676 179.6368 -120.4627 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 27.0696 0.294 60.1733 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.3766 -0.5987 -3.3521 estimate D2E/DX2 ! ! D4 D(12,1,2,8) -178.5394 -179.9415 177.2839 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -70.8004 -118.9524 -26.2063 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 155.7676 120.4627 -179.6368 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.3766 3.3521 0.5987 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 106.3624 60.4115 153.1365 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -27.0696 -60.1733 -0.294 estimate D2E/DX2 ! ! D10 D(8,2,3,14) 178.5394 -177.2839 179.9415 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) -47.3798 -57.4688 -22.6949 estimate D2E/DX2 ! ! D13 D(2,3,4,16) 94.5636 58.3616 137.8912 estimate D2E/DX2 ! ! D14 D(13,3,4,5) -94.5636 -58.3616 -137.8912 estimate D2E/DX2 ! ! D15 D(13,3,4,15) 38.0566 64.1696 19.414 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) 47.3798 57.4688 22.6949 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) -38.0566 -64.1696 -19.414 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 70.8004 118.9524 26.2063 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -106.3624 -60.4115 -153.1365 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.3766 -3.3521 -0.5987 estimate D2E/DX2 ! ! D23 D(15,4,5,9) -178.5394 177.2839 -179.9415 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -155.7676 -120.4627 179.6368 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 27.0696 60.1733 0.294 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.3766 0.5987 3.3521 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 155.7676 -179.6368 120.4627 estimate D2E/DX2 ! ! D28 D(9,5,6,10) 178.5394 179.9415 -177.2839 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -27.0696 -0.294 -60.1733 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 70.8004 26.2063 118.9524 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -106.3624 -153.1365 -60.4115 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 180.0 180.0 -180.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) 47.38 22.6949 57.4688 estimate D2E/DX2 ! ! D34 D(2,1,6,11) -94.5635 -137.8912 -58.3616 estimate D2E/DX2 ! ! D35 D(7,1,6,5) 94.5635 137.8912 58.3616 estimate D2E/DX2 ! ! D36 D(7,1,6,10) -38.0565 -19.414 -64.1696 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) -47.3799 -22.6949 -57.4688 estimate D2E/DX2 ! ! D39 D(12,1,6,10) -180.0 -180.0 180.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) 38.0565 19.414 64.1696 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -70.8004 -26.2063 -118.9524 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 106.3624 153.1365 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 0.510361 -0.337681 0.935405 2 6 0 0.381746 0.519785 2.014380 3 6 0 1.449669 1.267718 2.479259 4 6 0 1.101474 -2.523384 2.848596 5 6 0 2.169397 -1.775451 3.313475 6 6 0 2.040783 -0.917985 4.392450 7 1 0 -0.443715 -0.519464 0.433725 8 1 0 -0.573569 0.573241 2.540023 9 1 0 3.124712 -1.828908 2.787833 10 1 0 1.179295 -0.702742 5.030117 11 1 0 2.994858 -0.736203 4.894130 12 1 0 1.371848 -0.552924 0.297738 13 1 0 1.126565 2.164349 3.014651 14 1 0 2.478604 1.338665 2.116811 15 1 0 0.072539 -2.594332 3.211044 16 1 0 1.424578 -3.420016 2.313204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384188 0.000000 3 C 2.417250 1.384188 0.000000 4 C 2.964289 3.236480 3.824932 0.000000 5 C 3.236480 3.186134 3.236480 1.384188 0.000000 6 C 3.824932 3.236480 2.964289 2.417250 1.384188 7 H 1.093155 2.063951 3.311062 3.497844 4.086419 8 H 2.139972 1.091688 2.139972 3.534130 3.693027 9 H 3.534130 3.693027 3.534130 2.139972 1.091688 10 H 4.165023 3.350422 3.234608 2.842504 2.253412 11 H 4.690742 4.086419 3.497844 3.311062 2.063951 12 H 1.093211 2.253412 2.842504 3.234608 3.350422 13 H 3.311062 2.063950 1.093155 4.690741 4.086419 14 H 2.842507 2.253414 1.093211 4.165024 3.350423 15 H 3.234608 3.350423 4.165024 1.093211 2.253414 16 H 3.497843 4.086419 4.690741 1.093155 2.063950 6 7 8 9 10 6 C 0.000000 7 H 4.690742 0.000000 8 H 3.534130 2.376417 0.000000 9 H 2.139972 4.471033 4.416900 0.000000 10 H 1.093211 4.877968 3.301702 3.175018 0.000000 11 H 1.093155 5.636132 4.471033 2.376417 1.820957 12 H 4.165023 1.820957 3.175018 3.301702 4.738664 13 H 3.497843 4.041016 2.376416 4.471033 3.505010 14 H 3.234608 3.850373 3.175018 3.301703 3.787202 15 H 2.842507 3.505010 3.301703 3.175018 2.848166 16 H 3.311062 3.928888 4.471033 2.376416 3.850371 11 12 13 14 15 11 H 0.000000 12 H 4.877968 0.000000 13 H 3.928888 3.850371 0.000000 14 H 3.505010 2.848166 1.820956 0.000000 15 H 3.850373 3.787202 4.877970 4.738667 0.000000 16 H 4.041016 3.505010 5.636131 4.877970 1.820956 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765211 0.290152 -1.728523 2 6 0 -0.893826 1.147618 -0.649548 3 6 0 0.174098 1.895551 -0.184668 4 6 0 -0.174098 -1.895551 0.184668 5 6 0 0.893826 -1.147618 0.649548 6 6 0 0.765211 -0.290152 1.728523 7 1 0 -1.719287 0.108370 -2.230203 8 1 0 -1.849140 1.201075 -0.123905 9 1 0 1.849140 -1.201075 0.123905 10 1 0 -0.096277 -0.074909 2.366190 11 1 0 1.719287 -0.108370 2.230203 12 1 0 0.096277 0.074909 -2.366190 13 1 0 -0.149006 2.792183 0.350723 14 1 0 1.203033 1.966499 -0.547116 15 1 0 -1.203033 -1.966499 0.547116 16 1 0 0.149006 -2.792183 -0.350723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4361038 2.4509669 1.7935728 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 210.8924163955 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state of the initial guess is 1-AG. 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= 4895620. SCF Done: E(RHF) = -231.513940302 A.U. after 11 cycles Convg = 0.2288D-08 -V/T = 2.0042 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17788 -11.17749 -11.17735 -11.17710 -11.17324 Alpha occ. eigenvalues -- -11.17294 -1.06696 -1.05299 -0.90857 -0.89455 Alpha occ. eigenvalues -- -0.74731 -0.74517 -0.63497 -0.63261 -0.60603 Alpha occ. eigenvalues -- -0.60072 -0.51645 -0.50784 -0.50120 -0.49581 Alpha occ. eigenvalues -- -0.43622 -0.34902 -0.21468 Alpha virt. eigenvalues -- 0.04821 0.19852 0.24771 0.28448 0.29090 Alpha virt. eigenvalues -- 0.31350 0.31547 0.32260 0.33685 0.37422 Alpha virt. eigenvalues -- 0.37746 0.39489 0.41573 0.52160 0.52529 Alpha virt. eigenvalues -- 0.58600 0.60023 0.86133 0.87523 0.92615 Alpha virt. eigenvalues -- 0.92738 0.96164 0.98884 1.03839 1.03848 Alpha virt. eigenvalues -- 1.04818 1.10434 1.10728 1.13691 1.13828 Alpha virt. eigenvalues -- 1.18050 1.23484 1.26710 1.29174 1.33006 Alpha virt. eigenvalues -- 1.33075 1.33187 1.37743 1.38823 1.38996 Alpha virt. eigenvalues -- 1.39795 1.47787 1.48262 1.57191 1.62981 Alpha virt. eigenvalues -- 1.67184 1.80426 1.80781 1.99325 2.08140 Alpha virt. eigenvalues -- 2.14929 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283058 0.432148 -0.110560 0.062303 -0.005133 -0.003741 2 C 0.432148 5.204486 0.432149 -0.005133 -0.015406 -0.005133 3 C -0.110560 0.432149 5.283058 -0.003741 -0.005133 0.062303 4 C 0.062303 -0.005133 -0.003741 5.283058 0.432149 -0.110560 5 C -0.005133 -0.015406 -0.005133 0.432149 5.204486 0.432148 6 C -0.003741 -0.005133 0.062303 -0.110560 0.432148 5.283058 7 H 0.384165 -0.061894 0.003943 0.000363 0.000022 -0.000006 8 H -0.037990 0.408063 -0.037990 0.000093 0.000095 0.000093 9 H 0.000093 0.000095 0.000093 -0.037990 0.408063 -0.037990 10 H 0.000052 0.000063 -0.000915 -0.000347 -0.033183 0.389281 11 H -0.000006 0.000022 0.000363 0.003943 -0.061894 0.384165 12 H 0.389281 -0.033183 -0.000347 -0.000915 0.000063 0.000052 13 H 0.003943 -0.061894 0.384165 -0.000006 0.000022 0.000363 14 H -0.000347 -0.033182 0.389280 0.000052 0.000063 -0.000915 15 H -0.000915 0.000063 0.000052 0.389280 -0.033182 -0.000347 16 H 0.000363 0.000022 -0.000006 0.384165 -0.061894 0.003943 7 8 9 10 11 12 1 C 0.384165 -0.037990 0.000093 0.000052 -0.000006 0.389281 2 C -0.061894 0.408063 0.000095 0.000063 0.000022 -0.033183 3 C 0.003943 -0.037990 0.000093 -0.000915 0.000363 -0.000347 4 C 0.000363 0.000093 -0.037990 -0.000347 0.003943 -0.000915 5 C 0.000022 0.000095 0.408063 -0.033183 -0.061894 0.000063 6 C -0.000006 0.000093 -0.037990 0.389281 0.384165 0.000052 7 H 0.508623 -0.003032 0.000000 0.000000 0.000000 -0.027976 8 H -0.003032 0.440095 0.000003 0.000086 0.000000 0.001353 9 H 0.000000 0.000003 0.440095 0.001353 -0.003032 0.000086 10 H 0.000000 0.000086 0.001353 0.454655 -0.027976 0.000001 11 H 0.000000 0.000000 -0.003032 -0.027976 0.508623 0.000000 12 H -0.027976 0.001353 0.000086 0.000001 0.000000 0.454655 13 H -0.000133 -0.003032 0.000000 0.000013 -0.000001 0.000013 14 H 0.000013 0.001353 0.000086 0.000009 0.000013 0.000803 15 H 0.000013 0.000086 0.001353 0.000803 0.000013 0.000009 16 H -0.000001 0.000000 -0.003032 0.000013 -0.000133 0.000013 13 14 15 16 1 C 0.003943 -0.000347 -0.000915 0.000363 2 C -0.061894 -0.033182 0.000063 0.000022 3 C 0.384165 0.389280 0.000052 -0.000006 4 C -0.000006 0.000052 0.389280 0.384165 5 C 0.000022 0.000063 -0.033182 -0.061894 6 C 0.000363 -0.000915 -0.000347 0.003943 7 H -0.000133 0.000013 0.000013 -0.000001 8 H -0.003032 0.001353 0.000086 0.000000 9 H 0.000000 0.000086 0.001353 -0.003032 10 H 0.000013 0.000009 0.000803 0.000013 11 H -0.000001 0.000013 0.000013 -0.000133 12 H 0.000013 0.000803 0.000009 0.000013 13 H 0.508623 -0.027976 0.000000 0.000000 14 H -0.027976 0.454655 0.000001 0.000000 15 H 0.000000 0.000001 0.454655 -0.027976 16 H 0.000000 0.000000 -0.027976 0.508623 Mulliken atomic charges: 1 1 C -0.396713 2 C -0.261284 3 C -0.396713 4 C -0.396713 5 C -0.261284 6 C -0.396713 7 H 0.195901 8 H 0.230723 9 H 0.230723 10 H 0.216092 11 H 0.195901 12 H 0.216092 13 H 0.195901 14 H 0.216092 15 H 0.216092 16 H 0.195901 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015280 2 C -0.030561 3 C 0.015280 4 C 0.015280 5 C -0.030561 6 C 0.015280 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): = 735.1542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5703 YY= -39.4970 ZZ= -38.5464 XY= 0.1161 XZ= -1.6342 YZ= 1.4259 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3009 YY= -1.6258 ZZ= -0.6752 XY= 0.1161 XZ= -1.6342 YZ= 1.4259 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -176.6801 YYYY= -464.8558 ZZZZ= -341.0201 XXXY= 29.9380 XXXZ= -71.9431 YYYX= 37.6081 YYYZ= 72.1753 ZZZX= -75.4735 ZZZY= 63.9898 XXYY= -108.8398 XXZZ= -85.9359 YYZZ= -156.2527 XXYZ= 17.9663 YYXZ= -35.8150 ZZXY= 13.3153 N-N= 2.108924163955D+02 E-N=-9.594232891036D+02 KE= 2.305447995663D+02 Symmetry AG KE= 1.140607925762D+02 Symmetry AU KE= 1.164840069901D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031335752 -0.016330434 -0.002319783 2 6 0.041449966 -0.006582565 -0.018374072 3 6 -0.012292067 0.016218096 0.028980975 4 6 0.012292067 -0.016218096 -0.028980975 5 6 -0.041449966 0.006582565 0.018374072 6 6 0.031335752 0.016330434 0.002319783 7 1 0.010846113 -0.016748766 0.006494884 8 1 0.009468032 0.007414194 -0.013470243 9 1 -0.009468032 -0.007414194 0.013470243 10 1 0.004926270 -0.013110652 -0.019280656 11 1 -0.010846113 0.016748766 -0.006494884 12 1 -0.004926270 0.013110652 0.019280656 13 1 0.012991691 -0.013081644 0.010021449 14 1 -0.019775931 -0.012269489 -0.005126502 15 1 0.019775931 0.012269489 0.005126502 16 1 -0.012991691 0.013081644 -0.010021449 ------------------------------------------------------------------- Cartesian Forces: Max 0.041449966 RMS 0.017016665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034405238 RMS 0.011459958 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 --- 0.01860 0.00973 0.01047 0.00481 0.02043 Eigenvalues --- 0.02045 0.02130 0.02149 0.02299 0.02300 Eigenvalues --- 0.02866 0.03284 0.03317 0.03441 0.06787 Eigenvalues --- 0.06983 0.10141 0.10300 0.10593 0.10772 Eigenvalues --- 0.11325 0.12138 0.13373 0.13533 0.15972 Eigenvalues --- 0.15979 0.16713 0.21580 0.34444 0.34444 Eigenvalues --- 0.34444 0.34444 0.34450 0.34451 0.34451 Eigenvalues --- 0.34451 0.34618 0.34618 0.43274 0.45385 Eigenvalues --- 0.48345 0.483451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.03730 0.00196 0.00147 -0.03730 0.00000 R6 R7 R8 R9 R10 1 0.64214 -0.00196 -0.00147 -0.03730 -0.00147 R11 R12 R13 R14 R15 1 -0.00196 0.03730 0.00000 0.00147 0.00196 R16 A1 A2 A3 A4 1 -0.64214 -0.01244 -0.00423 -0.00835 0.00000 A5 A6 A7 A8 A9 1 -0.00305 0.00305 -0.08503 0.01244 0.00423 A10 A11 A12 A13 A14 1 0.01809 0.00261 0.00835 -0.08503 0.00261 A15 A16 A17 A18 A19 1 0.01809 0.00423 0.01244 0.00835 0.00000 A20 A21 A22 A23 A24 1 0.00305 -0.00305 -0.00423 -0.01244 -0.00835 A25 A26 A27 A28 A29 1 0.08503 -0.01809 -0.00261 0.08503 -0.00261 A30 D1 D2 D3 D4 1 -0.01809 0.06096 0.06087 -0.01121 -0.01129 D5 D6 D7 D8 D9 1 0.08424 0.06096 -0.01121 0.08416 0.06087 D10 D11 D12 D13 D14 1 -0.01129 0.00000 0.03676 0.09163 -0.09163 D15 D16 D17 D18 D19 1 -0.05487 0.00000 -0.03676 0.00000 0.05487 D20 D21 D22 D23 D24 1 -0.08424 -0.08416 0.01121 0.01129 -0.06096 D25 D26 D27 D28 D29 1 -0.06087 0.01121 -0.06096 0.01129 -0.06087 D30 D31 D32 D33 D34 1 0.08424 0.08416 0.00000 0.03676 0.09163 D35 D36 D37 D38 D39 1 -0.09163 -0.05487 0.00000 -0.03676 0.00000 D40 D41 D42 1 0.05487 -0.08424 -0.08416 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03730 0.03730 0.00000 0.01860 2 R2 0.00196 0.00196 -0.01846 0.00973 3 R3 0.00147 0.00147 0.00000 0.01047 4 R4 -0.03730 -0.03730 0.00000 0.00481 5 R5 0.00000 0.00000 0.00000 0.02043 6 R6 0.64214 0.64214 -0.01128 0.02045 7 R7 -0.00196 -0.00196 0.00000 0.02130 8 R8 -0.00147 -0.00147 0.00000 0.02149 9 R9 -0.03730 -0.03730 -0.00585 0.02299 10 R10 -0.00147 -0.00147 0.00000 0.02300 11 R11 -0.00196 -0.00196 -0.00992 0.02866 12 R12 0.03730 0.03730 0.00000 0.03284 13 R13 0.00000 0.00000 0.00000 0.03317 14 R14 0.00147 0.00147 0.00000 0.03441 15 R15 0.00196 0.00196 0.00000 0.06787 16 R16 -0.64214 -0.64214 -0.01477 0.06983 17 A1 -0.01244 -0.01244 0.00000 0.10141 18 A2 -0.00423 -0.00423 0.00000 0.10300 19 A3 -0.00835 -0.00835 -0.00501 0.10593 20 A4 0.00000 0.00000 0.00000 0.10772 21 A5 -0.00305 -0.00305 0.00000 0.11325 22 A6 0.00305 0.00305 0.00000 0.12138 23 A7 -0.08503 -0.08503 -0.02063 0.13373 24 A8 0.01244 0.01244 0.00000 0.13533 25 A9 0.00423 0.00423 0.00000 0.15972 26 A10 0.01809 0.01809 0.00000 0.15979 27 A11 0.00261 0.00261 0.00000 0.16713 28 A12 0.00835 0.00835 0.03267 0.21580 29 A13 -0.08503 -0.08503 -0.00002 0.34444 30 A14 0.00261 0.00261 0.00000 0.34444 31 A15 0.01809 0.01809 -0.01771 0.34444 32 A16 0.00423 0.00423 0.00000 0.34444 33 A17 0.01244 0.01244 0.00000 0.34450 34 A18 0.00835 0.00835 -0.00745 0.34451 35 A19 0.00000 0.00000 -0.00613 0.34451 36 A20 0.00305 0.00305 -0.00054 0.34451 37 A21 -0.00305 -0.00305 -0.00988 0.34618 38 A22 -0.00423 -0.00423 -0.00249 0.34618 39 A23 -0.01244 -0.01244 0.00647 0.43274 40 A24 -0.00835 -0.00835 0.00000 0.45385 41 A25 0.08503 0.08503 0.00000 0.48345 42 A26 -0.01809 -0.01809 0.00000 0.48345 43 A27 -0.00261 -0.00261 0.000001000.00000 44 A28 0.08503 0.08503 0.000001000.00000 45 A29 -0.00261 -0.00261 0.000001000.00000 46 A30 -0.01809 -0.01809 0.000001000.00000 47 D1 0.06096 0.06096 0.000001000.00000 48 D2 0.06087 0.06087 0.000001000.00000 49 D3 -0.01121 -0.01121 0.000001000.00000 50 D4 -0.01129 -0.01129 0.000001000.00000 51 D5 0.08424 0.08424 0.000001000.00000 52 D6 0.06096 0.06096 0.000001000.00000 53 D7 -0.01121 -0.01121 0.000001000.00000 54 D8 0.08416 0.08416 0.000001000.00000 55 D9 0.06087 0.06087 0.000001000.00000 56 D10 -0.01129 -0.01129 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03676 0.03676 0.000001000.00000 59 D13 0.09163 0.09163 0.000001000.00000 60 D14 -0.09163 -0.09163 0.000001000.00000 61 D15 -0.05487 -0.05487 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03676 -0.03676 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05487 0.05487 0.000001000.00000 66 D20 -0.08424 -0.08424 0.000001000.00000 67 D21 -0.08416 -0.08416 0.000001000.00000 68 D22 0.01121 0.01121 0.000001000.00000 69 D23 0.01129 0.01129 0.000001000.00000 70 D24 -0.06096 -0.06096 0.000001000.00000 71 D25 -0.06087 -0.06087 0.000001000.00000 72 D26 0.01121 0.01121 0.000001000.00000 73 D27 -0.06096 -0.06096 0.000001000.00000 74 D28 0.01129 0.01129 0.000001000.00000 75 D29 -0.06087 -0.06087 0.000001000.00000 76 D30 0.08424 0.08424 0.000001000.00000 77 D31 0.08416 0.08416 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03676 0.03676 0.000001000.00000 80 D34 0.09163 0.09163 0.000001000.00000 81 D35 -0.09163 -0.09163 0.000001000.00000 82 D36 -0.05487 -0.05487 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03676 -0.03676 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05487 0.05487 0.000001000.00000 87 D41 -0.08424 -0.08424 0.000001000.00000 88 D42 -0.08416 -0.08416 0.000001000.00000 RFO step: Lambda0=1.859863945D-02 Lambda=-2.58516128D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.04507956 RMS(Int)= 0.00501610 Iteration 2 RMS(Cart)= 0.00760344 RMS(Int)= 0.00023356 Iteration 3 RMS(Cart)= 0.00001114 RMS(Int)= 0.00023347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61574 0.00648 0.00000 -0.00617 -0.00646 2.60928 R2 2.06576 -0.00966 0.00000 -0.00473 -0.00473 2.06104 R3 2.06587 -0.01771 0.00000 -0.00823 -0.00823 2.05764 R4 2.61574 0.00648 0.00000 0.00904 0.00884 2.62458 R5 2.06299 -0.01441 0.00000 -0.00642 -0.00642 2.05657 R6 7.22807 -0.02499 0.00000 -0.24782 -0.24803 6.98004 R7 2.06576 -0.00966 0.00000 -0.00393 -0.00393 2.06184 R8 2.06587 -0.01771 0.00000 -0.00763 -0.00763 2.05824 R9 2.61574 0.00648 0.00000 0.00904 0.00884 2.62458 R10 2.06587 -0.01771 0.00000 -0.00763 -0.00763 2.05824 R11 2.06576 -0.00966 0.00000 -0.00393 -0.00393 2.06184 R12 2.61574 0.00648 0.00000 -0.00617 -0.00646 2.60928 R13 2.06299 -0.01441 0.00000 -0.00642 -0.00642 2.05657 R14 2.06587 -0.01771 0.00000 -0.00823 -0.00823 2.05764 R15 2.06576 -0.00966 0.00000 -0.00473 -0.00473 2.06104 R16 7.22807 -0.02499 0.00000 0.01407 0.01463 7.24270 A1 1.96022 0.01393 0.00000 0.02248 0.02233 1.98254 A2 2.27821 -0.01545 0.00000 -0.01829 -0.01853 2.25968 A3 1.96854 0.00484 0.00000 0.00731 0.00730 1.97584 A4 2.12332 0.03441 0.00000 0.02190 0.02165 2.14497 A5 2.07941 -0.01725 0.00000 -0.01061 -0.01054 2.06888 A6 2.07941 -0.01725 0.00000 -0.01185 -0.01175 2.06766 A7 0.96019 -0.01081 0.00000 0.00772 0.00721 0.96740 A8 1.96022 0.01393 0.00000 0.01740 0.01803 1.97825 A9 2.27821 -0.01545 0.00000 -0.02002 -0.02015 2.25807 A10 2.40204 0.00065 0.00000 -0.00870 -0.00874 2.39330 A11 1.75384 -0.00557 0.00000 -0.00840 -0.00825 1.74559 A12 1.96854 0.00484 0.00000 0.00390 0.00361 1.97215 A13 0.96019 -0.01081 0.00000 0.00772 0.00721 0.96740 A14 1.75384 -0.00557 0.00000 -0.00840 -0.00825 1.74559 A15 2.40204 0.00065 0.00000 -0.00870 -0.00874 2.39330 A16 2.27821 -0.01545 0.00000 -0.02002 -0.02015 2.25807 A17 1.96022 0.01393 0.00000 0.01740 0.01803 1.97825 A18 1.96854 0.00484 0.00000 0.00390 0.00361 1.97215 A19 2.12332 0.03441 0.00000 0.02190 0.02165 2.14497 A20 2.07941 -0.01725 0.00000 -0.01185 -0.01175 2.06766 A21 2.07941 -0.01725 0.00000 -0.01061 -0.01054 2.06888 A22 2.27821 -0.01545 0.00000 -0.01829 -0.01853 2.25968 A23 1.96022 0.01393 0.00000 0.02248 0.02233 1.98254 A24 1.96854 0.00484 0.00000 0.00731 0.00730 1.97584 A25 0.96019 -0.01081 0.00000 -0.02695 -0.02697 0.93322 A26 2.40204 0.00065 0.00000 -0.00132 -0.00128 2.40077 A27 1.75383 -0.00557 0.00000 -0.00733 -0.00745 1.74639 A28 0.96019 -0.01081 0.00000 -0.02695 -0.02697 0.93322 A29 1.75383 -0.00557 0.00000 -0.00733 -0.00745 1.74639 A30 2.40204 0.00065 0.00000 -0.00132 -0.00128 2.40077 D1 -2.71866 -0.01232 0.00000 -0.05018 -0.05023 -2.76888 D2 0.47245 -0.00943 0.00000 -0.03643 -0.03636 0.43609 D3 -0.02403 -0.00038 0.00000 -0.01429 -0.01448 -0.03850 D4 -3.11610 0.00251 0.00000 -0.00055 -0.00061 -3.11671 D5 -1.23570 0.00616 0.00000 0.00390 0.00440 -1.23130 D6 2.71866 0.01232 0.00000 0.02531 0.02560 2.74426 D7 0.02403 0.00038 0.00000 0.01886 0.01876 0.04278 D8 1.85637 0.00326 0.00000 -0.00981 -0.00942 1.84696 D9 -0.47245 0.00943 0.00000 0.01160 0.01178 -0.46067 D10 3.11610 -0.00251 0.00000 0.00515 0.00494 3.12104 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.82693 -0.01121 0.00000 -0.02214 -0.02210 -0.84903 D13 1.65045 -0.01041 0.00000 -0.04504 -0.04469 1.60576 D14 -1.65045 0.01041 0.00000 0.04504 0.04469 -1.60576 D15 0.66421 -0.00080 0.00000 0.02291 0.02259 0.68680 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.82693 0.01121 0.00000 0.02214 0.02210 0.84903 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.66421 0.00080 0.00000 -0.02291 -0.02259 -0.68680 D20 1.23570 -0.00616 0.00000 -0.00390 -0.00440 1.23130 D21 -1.85637 -0.00326 0.00000 0.00981 0.00942 -1.84696 D22 -0.02403 -0.00038 0.00000 -0.01886 -0.01876 -0.04278 D23 -3.11610 0.00251 0.00000 -0.00515 -0.00494 -3.12104 D24 -2.71866 -0.01232 0.00000 -0.02531 -0.02560 -2.74426 D25 0.47245 -0.00943 0.00000 -0.01160 -0.01178 0.46067 D26 0.02403 0.00038 0.00000 0.01429 0.01448 0.03850 D27 2.71866 0.01232 0.00000 0.05018 0.05023 2.76888 D28 3.11610 -0.00251 0.00000 0.00055 0.00061 3.11671 D29 -0.47245 0.00943 0.00000 0.03643 0.03636 -0.43609 D30 1.23570 -0.00616 0.00000 -0.03825 -0.03800 1.19770 D31 -1.85637 -0.00326 0.00000 -0.02451 -0.02414 -1.88052 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.82694 0.01121 0.00000 0.00715 0.00692 0.83386 D34 -1.65044 0.01041 0.00000 0.00768 0.00761 -1.64284 D35 1.65044 -0.01041 0.00000 -0.00768 -0.00761 1.64284 D36 -0.66421 0.00080 0.00000 -0.00053 -0.00069 -0.66490 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.82694 -0.01121 0.00000 -0.00715 -0.00692 -0.83386 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.66421 -0.00080 0.00000 0.00053 0.00069 0.66490 D41 -1.23570 0.00616 0.00000 0.03825 0.03800 -1.19770 D42 1.85637 0.00326 0.00000 0.02451 0.02414 1.88052 Item Value Threshold Converged? Maximum Force 0.034405 0.000450 NO RMS Force 0.011460 0.000300 NO Maximum Displacement 0.147254 0.001800 NO RMS Displacement 0.051946 0.001200 NO Predicted change in Energy=-1.596295D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499711 -0.372014 0.930450 2 6 0 0.388868 0.476709 2.013920 3 6 0 1.460746 1.203690 2.515440 4 6 0 1.090397 -2.459356 2.812415 5 6 0 2.162276 -1.732375 3.313935 6 6 0 2.051432 -0.883652 4.397405 7 1 0 -0.451040 -0.575425 0.436262 8 1 0 -0.565813 0.535088 2.533103 9 1 0 3.116956 -1.790754 2.794752 10 1 0 1.187504 -0.672297 5.025546 11 1 0 3.002184 -0.680241 4.891593 12 1 0 1.363640 -0.583370 0.302309 13 1 0 1.157815 2.086426 3.080648 14 1 0 2.486283 1.261634 2.153210 15 1 0 0.064860 -2.517300 3.174646 16 1 0 1.393328 -3.342092 2.247208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380770 0.000000 3 C 2.432823 1.388865 0.000000 4 C 2.871881 3.122534 3.693678 0.000000 5 C 3.208692 3.116901 3.122534 1.388865 0.000000 6 C 3.832674 3.208692 2.871881 2.432823 1.380770 7 H 1.090654 2.073990 3.338137 3.401666 4.055731 8 H 2.127598 1.088290 2.134076 3.433328 3.632293 9 H 3.512608 3.632293 3.433328 2.134076 1.088290 10 H 4.163297 3.320833 3.145571 2.846219 2.236864 11 H 4.695532 4.055731 3.401666 3.338137 2.073990 12 H 1.088855 2.236864 2.846219 3.145571 3.320833 13 H 3.331723 2.078552 1.091077 4.554188 3.955579 14 H 2.847879 2.243805 1.089172 4.028500 3.227438 15 H 3.134926 3.227438 4.028500 1.089172 2.243805 16 H 3.369535 3.955579 4.554188 1.091077 2.078552 6 7 8 9 10 6 C 0.000000 7 H 4.695532 0.000000 8 H 3.512608 2.375533 0.000000 9 H 2.127598 4.446358 4.363575 0.000000 10 H 1.088855 4.873986 3.277830 3.154390 0.000000 11 H 1.090654 5.637882 4.446358 2.375533 1.819635 12 H 4.163297 1.819635 3.154390 3.277830 4.727357 13 H 3.369535 4.082480 2.382719 4.353447 3.375510 14 H 3.134926 3.866596 3.160297 3.182200 3.698274 15 H 2.847879 3.396436 3.182200 3.160297 2.844327 16 H 3.331723 3.786247 4.353447 2.382719 3.858671 11 12 13 14 15 11 H 0.000000 12 H 4.873986 0.000000 13 H 3.786247 3.858671 0.000000 14 H 3.396436 2.844327 1.818035 0.000000 15 H 3.866596 3.698274 4.732619 4.602929 0.000000 16 H 4.082480 3.375510 5.497172 4.732619 1.818035 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775860 0.255819 -1.733477 2 6 0 -0.886704 1.104542 -0.650008 3 6 0 0.185174 1.831523 -0.148487 4 6 0 -0.185174 -1.831523 0.148487 5 6 0 0.886704 -1.104542 0.650008 6 6 0 0.775860 -0.255819 1.733477 7 1 0 -1.726612 0.052408 -2.227665 8 1 0 -1.841384 1.162921 -0.130824 9 1 0 1.841384 -1.162921 0.130824 10 1 0 -0.088068 -0.044464 2.361619 11 1 0 1.726612 -0.052408 2.227665 12 1 0 0.088068 0.044464 -2.361619 13 1 0 -0.117756 2.714259 0.416720 14 1 0 1.210712 1.889467 -0.510718 15 1 0 -1.210712 -1.889467 0.510718 16 1 0 0.117756 -2.714259 -0.416720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4174626 2.5867562 1.8556152 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 212.7357631460 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.530070853 A.U. after 11 cycles Convg = 0.1892D-08 -V/T = 2.0041 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024761917 -0.017029422 0.002422580 2 6 0.038304989 0.000012430 -0.014021411 3 6 -0.013586296 0.009823517 0.025521822 4 6 0.013586296 -0.009823517 -0.025521822 5 6 -0.038304989 -0.000012430 0.014021411 6 6 0.024761917 0.017029422 -0.002422580 7 1 0.009844928 -0.014619452 0.006580680 8 1 0.007206831 0.007417602 -0.011503767 9 1 -0.007206831 -0.007417602 0.011503767 10 1 0.003578874 -0.011862979 -0.016159062 11 1 -0.009844928 0.014619452 -0.006580680 12 1 -0.003578874 0.011862979 0.016159062 13 1 0.010619843 -0.012940611 0.008342086 14 1 -0.016934017 -0.010336646 -0.005654189 15 1 0.016934017 0.010336646 0.005654189 16 1 -0.010619843 0.012940611 -0.008342086 ------------------------------------------------------------------- Cartesian Forces: Max 0.038304989 RMS 0.014844558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028060905 RMS 0.009982415 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 --- 0.01961 0.00490 0.01039 0.00199 0.02046 Eigenvalues --- 0.02116 0.02174 0.02270 0.02299 0.02301 Eigenvalues --- 0.02847 0.03272 0.03290 0.03418 0.06752 Eigenvalues --- 0.06906 0.10121 0.10164 0.10542 0.10725 Eigenvalues --- 0.11447 0.12242 0.13331 0.13587 0.15959 Eigenvalues --- 0.15968 0.16848 0.21768 0.34414 0.34444 Eigenvalues --- 0.34444 0.34444 0.34450 0.34451 0.34451 Eigenvalues --- 0.34477 0.34618 0.34646 0.43081 0.45428 Eigenvalues --- 0.48345 0.483451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.03708 -0.00193 -0.00140 0.03738 0.00005 R6 R7 R8 R9 R10 1 -0.64377 0.00200 0.00154 0.03738 0.00154 R11 R12 R13 R14 R15 1 0.00200 -0.03708 0.00005 -0.00140 -0.00193 R16 A1 A2 A3 A4 1 0.64421 0.01046 0.00269 0.00916 -0.00219 A5 A6 A7 A8 A9 1 0.00373 -0.00149 0.08563 -0.01058 -0.00512 A10 A11 A12 A13 A14 1 -0.01946 -0.00169 -0.00920 0.08563 -0.00169 A15 A16 A17 A18 A19 1 -0.01946 -0.00512 -0.01058 -0.00920 -0.00219 A20 A21 A22 A23 A24 1 -0.00149 0.00373 0.00269 0.01046 0.00916 A25 A26 A27 A28 A29 1 -0.08210 0.01709 0.00204 -0.08210 0.00204 A30 D1 D2 D3 D4 1 0.01709 -0.05890 -0.05974 0.01090 0.01007 D5 D6 D7 D8 D9 1 -0.08360 -0.06201 0.01018 -0.08258 -0.06099 D10 D11 D12 D13 D14 1 0.01120 0.00000 -0.03702 -0.09117 0.09117 D15 D16 D17 D18 D19 1 0.05415 0.00000 0.03702 0.00000 -0.05415 D20 D21 D22 D23 D24 1 0.08360 0.08258 -0.01018 -0.01120 0.06201 D25 D26 D27 D28 D29 1 0.06099 -0.01090 0.05890 -0.01007 0.05974 D30 D31 D32 D33 D34 1 -0.08128 -0.08212 0.00000 -0.03736 -0.09072 D35 D36 D37 D38 D39 1 0.09072 0.05337 0.00000 0.03736 0.00000 D40 D41 D42 1 -0.05337 0.08128 0.08212 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03708 -0.03708 -0.00407 0.01961 2 R2 0.00193 -0.00193 0.00000 0.00490 3 R3 0.00140 -0.00140 0.00000 0.01039 4 R4 -0.03738 0.03738 -0.01970 0.00199 5 R5 -0.00005 0.00005 0.00000 0.02046 6 R6 0.64377 -0.64377 -0.00462 0.02116 7 R7 -0.00200 0.00200 0.00000 0.02174 8 R8 -0.00154 0.00154 0.00208 0.02270 9 R9 -0.03738 0.03738 0.00820 0.02299 10 R10 -0.00154 0.00154 0.00000 0.02301 11 R11 -0.00200 0.00200 -0.00859 0.02847 12 R12 0.03708 -0.03708 0.00000 0.03272 13 R13 -0.00005 0.00005 0.00145 0.03290 14 R14 0.00140 -0.00140 0.00000 0.03418 15 R15 0.00193 -0.00193 0.00000 0.06752 16 R16 -0.64421 0.64421 -0.01248 0.06906 17 A1 -0.01046 0.01046 0.00000 0.10121 18 A2 -0.00269 0.00269 -0.00183 0.10164 19 A3 -0.00916 0.00916 -0.00392 0.10542 20 A4 0.00219 -0.00219 0.00000 0.10725 21 A5 -0.00373 0.00373 0.00000 0.11447 22 A6 0.00149 -0.00149 0.00133 0.12242 23 A7 -0.08563 0.08563 -0.01762 0.13331 24 A8 0.01058 -0.01058 0.00000 0.13587 25 A9 0.00512 -0.00512 0.00000 0.15959 26 A10 0.01946 -0.01946 0.00004 0.15968 27 A11 0.00169 -0.00169 0.00000 0.16848 28 A12 0.00920 -0.00920 0.02736 0.21768 29 A13 -0.08563 0.08563 -0.01242 0.34414 30 A14 0.00169 -0.00169 0.00020 0.34444 31 A15 0.01946 -0.01946 0.00000 0.34444 32 A16 0.00512 -0.00512 0.00000 0.34444 33 A17 0.01058 -0.01058 -0.00013 0.34450 34 A18 0.00920 -0.00920 0.00000 0.34451 35 A19 0.00219 -0.00219 0.00000 0.34451 36 A20 0.00149 -0.00149 -0.00994 0.34477 37 A21 -0.00373 0.00373 0.00000 0.34618 38 A22 -0.00269 0.00269 -0.01053 0.34646 39 A23 -0.01046 0.01046 0.00479 0.43081 40 A24 -0.00916 0.00916 0.00297 0.45428 41 A25 0.08210 -0.08210 0.00000 0.48345 42 A26 -0.01709 0.01709 0.00000 0.48345 43 A27 -0.00204 0.00204 0.000001000.00000 44 A28 0.08210 -0.08210 0.000001000.00000 45 A29 -0.00204 0.00204 0.000001000.00000 46 A30 -0.01709 0.01709 0.000001000.00000 47 D1 0.05890 -0.05890 0.000001000.00000 48 D2 0.05974 -0.05974 0.000001000.00000 49 D3 -0.01090 0.01090 0.000001000.00000 50 D4 -0.01007 0.01007 0.000001000.00000 51 D5 0.08360 -0.08360 0.000001000.00000 52 D6 0.06201 -0.06201 0.000001000.00000 53 D7 -0.01018 0.01018 0.000001000.00000 54 D8 0.08258 -0.08258 0.000001000.00000 55 D9 0.06099 -0.06099 0.000001000.00000 56 D10 -0.01120 0.01120 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03702 -0.03702 0.000001000.00000 59 D13 0.09117 -0.09117 0.000001000.00000 60 D14 -0.09117 0.09117 0.000001000.00000 61 D15 -0.05415 0.05415 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03702 0.03702 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05415 -0.05415 0.000001000.00000 66 D20 -0.08360 0.08360 0.000001000.00000 67 D21 -0.08258 0.08258 0.000001000.00000 68 D22 0.01018 -0.01018 0.000001000.00000 69 D23 0.01120 -0.01120 0.000001000.00000 70 D24 -0.06201 0.06201 0.000001000.00000 71 D25 -0.06099 0.06099 0.000001000.00000 72 D26 0.01090 -0.01090 0.000001000.00000 73 D27 -0.05890 0.05890 0.000001000.00000 74 D28 0.01007 -0.01007 0.000001000.00000 75 D29 -0.05974 0.05974 0.000001000.00000 76 D30 0.08128 -0.08128 0.000001000.00000 77 D31 0.08212 -0.08212 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03736 -0.03736 0.000001000.00000 80 D34 0.09072 -0.09072 0.000001000.00000 81 D35 -0.09072 0.09072 0.000001000.00000 82 D36 -0.05337 0.05337 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03736 0.03736 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05337 -0.05337 0.000001000.00000 87 D41 -0.08128 0.08128 0.000001000.00000 88 D42 -0.08212 0.08212 0.000001000.00000 RFO step: Lambda0=2.042269547D-02 Lambda=-2.54025712D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.059 Iteration 1 RMS(Cart)= 0.03892597 RMS(Int)= 0.00190738 Iteration 2 RMS(Cart)= 0.00270572 RMS(Int)= 0.00011597 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00011597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60928 0.00733 0.00000 -0.01098 -0.01084 2.59844 R2 2.06104 -0.00884 0.00000 -0.00153 -0.00153 2.05951 R3 2.05764 -0.01446 0.00000 -0.00146 -0.00146 2.05618 R4 2.62458 0.00139 0.00000 0.01079 0.01088 2.63546 R5 2.05657 -0.01141 0.00000 -0.00066 -0.00066 2.05590 R6 6.98004 -0.02344 0.00000 -0.21836 -0.21849 6.76155 R7 2.06184 -0.00910 0.00000 -0.00038 -0.00038 2.06145 R8 2.05824 -0.01461 0.00000 -0.00058 -0.00058 2.05766 R9 2.62458 0.00139 0.00000 0.01079 0.01088 2.63546 R10 2.05824 -0.01461 0.00000 -0.00058 -0.00058 2.05766 R11 2.06184 -0.00910 0.00000 -0.00038 -0.00038 2.06145 R12 2.60928 0.00733 0.00000 -0.01098 -0.01084 2.59844 R13 2.05657 -0.01141 0.00000 -0.00066 -0.00066 2.05590 R14 2.05764 -0.01446 0.00000 -0.00146 -0.00146 2.05618 R15 2.06104 -0.00884 0.00000 -0.00153 -0.00153 2.05951 R16 7.24270 -0.02670 0.00000 0.16372 0.16368 7.40638 A1 1.98254 0.01162 0.00000 0.00595 0.00588 1.98843 A2 2.25968 -0.01369 0.00000 -0.00251 -0.00273 2.25695 A3 1.97584 0.00474 0.00000 0.00409 0.00409 1.97993 A4 2.14497 0.02806 0.00000 0.00199 0.00210 2.14707 A5 2.06888 -0.01400 0.00000 -0.00013 -0.00019 2.06869 A6 2.06766 -0.01419 0.00000 -0.00201 -0.00206 2.06560 A7 0.96740 -0.00935 0.00000 0.02371 0.02393 0.99133 A8 1.97825 0.01198 0.00000 -0.00044 -0.00034 1.97791 A9 2.25807 -0.01369 0.00000 -0.00485 -0.00507 2.25300 A10 2.39330 0.00107 0.00000 -0.00639 -0.00667 2.38663 A11 1.74559 -0.00574 0.00000 -0.00197 -0.00185 1.74374 A12 1.97215 0.00473 0.00000 -0.00122 -0.00129 1.97086 A13 0.96740 -0.00935 0.00000 0.02371 0.02393 0.99133 A14 1.74559 -0.00574 0.00000 -0.00197 -0.00185 1.74374 A15 2.39330 0.00107 0.00000 -0.00639 -0.00667 2.38663 A16 2.25807 -0.01369 0.00000 -0.00485 -0.00507 2.25300 A17 1.97825 0.01198 0.00000 -0.00044 -0.00034 1.97791 A18 1.97215 0.00473 0.00000 -0.00122 -0.00129 1.97086 A19 2.14497 0.02806 0.00000 0.00199 0.00210 2.14707 A20 2.06766 -0.01419 0.00000 -0.00201 -0.00206 2.06560 A21 2.06888 -0.01400 0.00000 -0.00013 -0.00019 2.06869 A22 2.25968 -0.01369 0.00000 -0.00251 -0.00273 2.25695 A23 1.98254 0.01162 0.00000 0.00595 0.00588 1.98843 A24 1.97584 0.00474 0.00000 0.00409 0.00409 1.97993 A25 0.93322 -0.00906 0.00000 -0.02594 -0.02561 0.90760 A26 2.40077 0.00000 0.00000 0.00440 0.00421 2.40498 A27 1.74639 -0.00499 0.00000 -0.00098 -0.00100 1.74539 A28 0.93322 -0.00906 0.00000 -0.02594 -0.02561 0.90760 A29 1.74639 -0.00499 0.00000 -0.00098 -0.00100 1.74539 A30 2.40077 0.00000 0.00000 0.00440 0.00421 2.40498 D1 -2.76888 -0.01117 0.00000 -0.02494 -0.02479 -2.79367 D2 0.43609 -0.00820 0.00000 -0.02207 -0.02198 0.41411 D3 -0.03850 -0.00099 0.00000 -0.00090 -0.00096 -0.03947 D4 -3.11671 0.00198 0.00000 0.00197 0.00185 -3.11487 D5 -1.23130 0.00718 0.00000 -0.01958 -0.01960 -1.25089 D6 2.74426 0.01193 0.00000 -0.01104 -0.01116 2.73310 D7 0.04278 0.00120 0.00000 0.00729 0.00723 0.05001 D8 1.84696 0.00422 0.00000 -0.02238 -0.02234 1.82462 D9 -0.46067 0.00897 0.00000 -0.01384 -0.01390 -0.47457 D10 3.12104 -0.00176 0.00000 0.00449 0.00449 3.12553 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.84903 -0.00954 0.00000 -0.01346 -0.01339 -0.86242 D13 1.60576 -0.00857 0.00000 -0.03006 -0.03000 1.57575 D14 -1.60576 0.00857 0.00000 0.03006 0.03000 -1.57575 D15 0.68680 -0.00097 0.00000 0.01660 0.01662 0.70342 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.84903 0.00954 0.00000 0.01346 0.01339 0.86242 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.68680 0.00097 0.00000 -0.01660 -0.01662 -0.70342 D20 1.23130 -0.00718 0.00000 0.01958 0.01960 1.25089 D21 -1.84696 -0.00422 0.00000 0.02238 0.02234 -1.82462 D22 -0.04278 -0.00120 0.00000 -0.00729 -0.00723 -0.05001 D23 -3.12104 0.00176 0.00000 -0.00449 -0.00449 -3.12553 D24 -2.74426 -0.01193 0.00000 0.01104 0.01116 -2.73310 D25 0.46067 -0.00897 0.00000 0.01384 0.01390 0.47457 D26 0.03850 0.00099 0.00000 0.00090 0.00096 0.03947 D27 2.76888 0.01117 0.00000 0.02494 0.02479 2.79367 D28 3.11671 -0.00198 0.00000 -0.00197 -0.00185 3.11487 D29 -0.43609 0.00820 0.00000 0.02207 0.02198 -0.41411 D30 1.19770 -0.00495 0.00000 -0.02916 -0.02910 1.16860 D31 -1.88052 -0.00198 0.00000 -0.02629 -0.02629 -1.90680 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.83386 0.00992 0.00000 -0.00874 -0.00891 0.82495 D34 -1.64284 0.00927 0.00000 -0.02336 -0.02338 -1.66621 D35 1.64284 -0.00927 0.00000 0.02336 0.02338 1.66621 D36 -0.66490 0.00065 0.00000 0.01462 0.01447 -0.65043 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.83386 -0.00992 0.00000 0.00874 0.00891 -0.82495 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.66490 -0.00065 0.00000 -0.01462 -0.01447 0.65043 D41 -1.19770 0.00495 0.00000 0.02916 0.02910 -1.16860 D42 1.88052 0.00198 0.00000 0.02629 0.02629 1.90680 Item Value Threshold Converged? Maximum Force 0.028061 0.000450 NO RMS Force 0.009982 0.000300 NO Maximum Displacement 0.118658 0.001800 NO RMS Displacement 0.040873 0.001200 NO Predicted change in Energy=-9.596219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477539 -0.371797 0.892546 2 6 0 0.376420 0.446590 1.992881 3 6 0 1.460809 1.145916 2.522050 4 6 0 1.090334 -2.401582 2.805805 5 6 0 2.174723 -1.702256 3.334974 6 6 0 2.073605 -0.883870 4.435309 7 1 0 -0.474183 -0.569383 0.399652 8 1 0 -0.578569 0.505326 2.510717 9 1 0 3.129713 -1.760992 2.817138 10 1 0 1.209624 -0.677024 5.063542 11 1 0 3.025327 -0.686284 4.928203 12 1 0 1.341519 -0.578642 0.264313 13 1 0 1.168275 2.023980 3.099487 14 1 0 2.486330 1.198843 2.159929 15 1 0 0.064813 -2.454509 3.167926 16 1 0 1.382869 -3.279647 2.228368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375034 0.000000 3 C 2.434246 1.394623 0.000000 4 C 2.855890 3.046737 3.578060 0.000000 5 C 3.258222 3.106871 3.046737 1.394623 0.000000 6 C 3.919287 3.258222 2.855890 2.434246 1.375034 7 H 1.089844 2.072223 3.345298 3.405032 4.112934 8 H 2.122071 1.087938 2.137650 3.364882 3.624009 9 H 3.559206 3.624009 3.364882 2.137650 1.087938 10 H 4.245741 3.374269 3.137736 2.843538 2.229455 11 H 4.782954 4.112934 3.405032 3.345298 2.072223 12 H 1.088083 2.229455 2.843538 3.137736 3.374269 13 H 3.329782 2.083211 1.090875 4.435981 3.866941 14 H 2.847527 2.246221 1.088865 3.915229 3.145505 15 H 3.112135 3.145505 3.915229 1.088865 2.246221 16 H 3.325603 3.866941 4.435981 1.090875 2.083211 6 7 8 9 10 6 C 0.000000 7 H 4.782954 0.000000 8 H 3.559206 2.371179 0.000000 9 H 2.122071 4.500249 4.356771 0.000000 10 H 1.088083 4.959704 3.333542 3.147707 0.000000 11 H 1.089844 5.724335 4.500249 2.371179 1.820763 12 H 4.245741 1.820763 3.147707 3.333542 4.802049 13 H 3.325603 4.088069 2.388394 4.272351 3.339857 14 H 3.112135 3.871671 3.161902 3.099433 3.685081 15 H 2.847527 3.392279 3.099433 3.161902 2.839614 16 H 3.329782 3.760103 4.272351 2.388394 3.852515 11 12 13 14 15 11 H 0.000000 12 H 4.959704 0.000000 13 H 3.760103 3.852515 0.000000 14 H 3.392279 2.839614 1.816836 0.000000 15 H 3.871671 3.685081 4.612936 4.497419 0.000000 16 H 4.088069 3.339857 5.378974 4.612936 1.816836 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798033 0.256037 -1.771381 2 6 0 -0.899151 1.074423 -0.671046 3 6 0 0.185237 1.773749 -0.141878 4 6 0 -0.185237 -1.773749 0.141878 5 6 0 0.899151 -1.074423 0.671046 6 6 0 0.798033 -0.256037 1.771381 7 1 0 -1.749755 0.058450 -2.264276 8 1 0 -1.854141 1.133159 -0.153211 9 1 0 1.854141 -1.133159 0.153211 10 1 0 -0.065948 -0.049191 2.399615 11 1 0 1.749755 -0.058450 2.264276 12 1 0 0.065948 0.049191 -2.399615 13 1 0 -0.107297 2.651814 0.435560 14 1 0 1.210758 1.826676 -0.503998 15 1 0 -1.210758 -1.826676 0.503998 16 1 0 0.107297 -2.651814 -0.435560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4706453 2.5919064 1.8669092 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.1615781458 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.531005711 A.U. after 10 cycles Convg = 0.6555D-08 -V/T = 2.0040 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022360648 -0.019305002 0.002093632 2 6 0.040670892 0.005607980 -0.007887728 3 6 -0.016145830 0.010621436 0.023797993 4 6 0.016145830 -0.010621436 -0.023797993 5 6 -0.040670892 -0.005607980 0.007887728 6 6 0.022360648 0.019305002 -0.002093632 7 1 0.009565114 -0.014546556 0.005960690 8 1 0.007172658 0.007656178 -0.010915912 9 1 -0.007172658 -0.007656178 0.010915912 10 1 0.003421546 -0.011299866 -0.015695159 11 1 -0.009565114 0.014546556 -0.005960690 12 1 -0.003421546 0.011299866 0.015695159 13 1 0.009953980 -0.012994029 0.007726730 14 1 -0.016720716 -0.009929737 -0.005799313 15 1 0.016720716 0.009929737 0.005799313 16 1 -0.009953980 0.012994029 -0.007726730 ------------------------------------------------------------------- Cartesian Forces: Max 0.040670892 RMS 0.014801068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028629378 RMS 0.009855049 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 --- 0.01865 0.00603 0.01037 0.00491 0.01977 Eigenvalues --- 0.02024 0.02259 0.02275 0.02301 0.02375 Eigenvalues --- 0.02803 0.03177 0.03325 0.03504 0.06745 Eigenvalues --- 0.06914 0.09986 0.10149 0.10708 0.10709 Eigenvalues --- 0.11440 0.12221 0.13393 0.13629 0.15956 Eigenvalues --- 0.15966 0.16876 0.21648 0.34425 0.34444 Eigenvalues --- 0.34444 0.34444 0.34450 0.34451 0.34451 Eigenvalues --- 0.34471 0.34618 0.34639 0.42999 0.45457 Eigenvalues --- 0.48345 0.483451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.03661 -0.00185 -0.00129 0.03733 0.00014 R6 R7 R8 R9 R10 1 -0.64261 0.00207 0.00165 0.03733 0.00165 R11 R12 R13 R14 R15 1 0.00207 -0.03661 0.00014 -0.00129 -0.00185 R16 A1 A2 A3 A4 1 0.64482 0.01008 0.00100 0.00927 -0.00537 A5 A6 A7 A8 A9 1 0.00530 0.00019 0.08820 -0.01051 -0.00682 A10 A11 A12 A13 A14 1 -0.02163 -0.00091 -0.00942 0.08820 -0.00091 A15 A16 A17 A18 A19 1 -0.02163 -0.00682 -0.01051 -0.00942 -0.00537 A20 A21 A22 A23 A24 1 0.00019 0.00530 0.00100 0.01008 0.00927 A25 A26 A27 A28 A29 1 -0.07942 0.01584 0.00185 -0.07942 0.00185 A30 D1 D2 D3 D4 1 0.01584 -0.05655 -0.05880 0.01127 0.00902 D5 D6 D7 D8 D9 1 -0.08570 -0.06450 0.00934 -0.08327 -0.06207 D10 D11 D12 D13 D14 1 0.01177 0.00000 -0.03697 -0.09147 0.09147 D15 D16 D17 D18 D19 1 0.05450 0.00000 0.03697 0.00000 -0.05450 D20 D21 D22 D23 D24 1 0.08570 0.08327 -0.00934 -0.01177 0.06450 D25 D26 D27 D28 D29 1 0.06207 -0.01127 0.05655 -0.00902 0.05880 D30 D31 D32 D33 D34 1 -0.07979 -0.08204 0.00000 -0.03794 -0.09053 D35 D36 D37 D38 D39 1 0.09053 0.05259 0.00000 0.03794 0.00000 D40 D41 D42 1 -0.05259 0.07979 0.08204 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03661 -0.03661 -0.01024 0.01865 2 R2 0.00185 -0.00185 -0.01878 0.00603 3 R3 0.00129 -0.00129 0.00000 0.01037 4 R4 -0.03733 0.03733 0.00000 0.00491 5 R5 -0.00014 0.00014 0.00000 0.01977 6 R6 0.64261 -0.64261 -0.00560 0.02024 7 R7 -0.00207 0.00207 0.00000 0.02259 8 R8 -0.00165 0.00165 0.00392 0.02275 9 R9 -0.03733 0.03733 0.00000 0.02301 10 R10 -0.00165 0.00165 0.00732 0.02375 11 R11 -0.00207 0.00207 -0.00804 0.02803 12 R12 0.03661 -0.03661 0.00000 0.03177 13 R13 -0.00014 0.00014 0.00286 0.03325 14 R14 0.00129 -0.00129 0.00000 0.03504 15 R15 0.00185 -0.00185 0.00000 0.06745 16 R16 -0.64482 0.64482 -0.01220 0.06914 17 A1 -0.01008 0.01008 -0.00267 0.09986 18 A2 -0.00100 0.00100 0.00000 0.10149 19 A3 -0.00927 0.00927 -0.00339 0.10708 20 A4 0.00537 -0.00537 0.00000 0.10709 21 A5 -0.00530 0.00530 0.00000 0.11440 22 A6 -0.00019 0.00019 0.00308 0.12221 23 A7 -0.08820 0.08820 -0.01734 0.13393 24 A8 0.01051 -0.01051 0.00000 0.13629 25 A9 0.00682 -0.00682 0.00000 0.15956 26 A10 0.02163 -0.02163 -0.00011 0.15966 27 A11 0.00091 -0.00091 0.00000 0.16876 28 A12 0.00942 -0.00942 0.02640 0.21648 29 A13 -0.08820 0.08820 -0.01255 0.34425 30 A14 0.00091 -0.00091 0.00070 0.34444 31 A15 0.02163 -0.02163 0.00000 0.34444 32 A16 0.00682 -0.00682 0.00000 0.34444 33 A17 0.01051 -0.01051 -0.00038 0.34450 34 A18 0.00942 -0.00942 0.00000 0.34451 35 A19 0.00537 -0.00537 0.00000 0.34451 36 A20 -0.00019 0.00019 -0.00955 0.34471 37 A21 -0.00530 0.00530 0.00000 0.34618 38 A22 -0.00100 0.00100 -0.00963 0.34639 39 A23 -0.01008 0.01008 0.00418 0.42999 40 A24 -0.00927 0.00927 0.00713 0.45457 41 A25 0.07942 -0.07942 0.00000 0.48345 42 A26 -0.01584 0.01584 0.00000 0.48345 43 A27 -0.00185 0.00185 0.000001000.00000 44 A28 0.07942 -0.07942 0.000001000.00000 45 A29 -0.00185 0.00185 0.000001000.00000 46 A30 -0.01584 0.01584 0.000001000.00000 47 D1 0.05655 -0.05655 0.000001000.00000 48 D2 0.05880 -0.05880 0.000001000.00000 49 D3 -0.01127 0.01127 0.000001000.00000 50 D4 -0.00902 0.00902 0.000001000.00000 51 D5 0.08570 -0.08570 0.000001000.00000 52 D6 0.06450 -0.06450 0.000001000.00000 53 D7 -0.00934 0.00934 0.000001000.00000 54 D8 0.08327 -0.08327 0.000001000.00000 55 D9 0.06207 -0.06207 0.000001000.00000 56 D10 -0.01177 0.01177 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03697 -0.03697 0.000001000.00000 59 D13 0.09147 -0.09147 0.000001000.00000 60 D14 -0.09147 0.09147 0.000001000.00000 61 D15 -0.05450 0.05450 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03697 0.03697 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05450 -0.05450 0.000001000.00000 66 D20 -0.08570 0.08570 0.000001000.00000 67 D21 -0.08327 0.08327 0.000001000.00000 68 D22 0.00934 -0.00934 0.000001000.00000 69 D23 0.01177 -0.01177 0.000001000.00000 70 D24 -0.06450 0.06450 0.000001000.00000 71 D25 -0.06207 0.06207 0.000001000.00000 72 D26 0.01127 -0.01127 0.000001000.00000 73 D27 -0.05655 0.05655 0.000001000.00000 74 D28 0.00902 -0.00902 0.000001000.00000 75 D29 -0.05880 0.05880 0.000001000.00000 76 D30 0.07979 -0.07979 0.000001000.00000 77 D31 0.08204 -0.08204 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03794 -0.03794 0.000001000.00000 80 D34 0.09053 -0.09053 0.000001000.00000 81 D35 -0.09053 0.09053 0.000001000.00000 82 D36 -0.05259 0.05259 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03794 0.03794 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05259 -0.05259 0.000001000.00000 87 D41 -0.07979 0.07979 0.000001000.00000 88 D42 -0.08204 0.08204 0.000001000.00000 RFO step: Lambda0=2.317103212D-02 Lambda=-2.33181716D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.126 Iteration 1 RMS(Cart)= 0.03721344 RMS(Int)= 0.00379848 Iteration 2 RMS(Cart)= 0.00562491 RMS(Int)= 0.00012018 Iteration 3 RMS(Cart)= 0.00000500 RMS(Int)= 0.00012013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59844 0.01149 0.00000 -0.00970 -0.00959 2.58884 R2 2.05951 -0.00841 0.00000 -0.00232 -0.00232 2.05719 R3 2.05618 -0.01393 0.00000 -0.00260 -0.00260 2.05358 R4 2.63546 -0.00302 0.00000 0.00963 0.00966 2.64512 R5 2.05590 -0.01108 0.00000 -0.00153 -0.00153 2.05437 R6 6.76155 -0.02026 0.00000 -0.23699 -0.23713 6.52443 R7 2.06145 -0.00904 0.00000 -0.00129 -0.00129 2.06017 R8 2.05766 -0.01430 0.00000 -0.00178 -0.00178 2.05588 R9 2.63546 -0.00302 0.00000 0.00963 0.00966 2.64512 R10 2.05766 -0.01430 0.00000 -0.00178 -0.00178 2.05588 R11 2.06145 -0.00904 0.00000 -0.00129 -0.00129 2.06017 R12 2.59844 0.01149 0.00000 -0.00970 -0.00959 2.58884 R13 2.05590 -0.01108 0.00000 -0.00153 -0.00153 2.05437 R14 2.05618 -0.01393 0.00000 -0.00260 -0.00260 2.05358 R15 2.05951 -0.00841 0.00000 -0.00232 -0.00232 2.05719 R16 7.40638 -0.02863 0.00000 0.13272 0.13274 7.53912 A1 1.98843 0.01106 0.00000 0.00894 0.00881 1.99724 A2 2.25695 -0.01335 0.00000 -0.00637 -0.00659 2.25036 A3 1.97993 0.00464 0.00000 0.00514 0.00517 1.98510 A4 2.14707 0.02692 0.00000 0.00417 0.00425 2.15132 A5 2.06869 -0.01331 0.00000 -0.00104 -0.00108 2.06760 A6 2.06560 -0.01373 0.00000 -0.00344 -0.00348 2.06212 A7 0.99133 -0.00937 0.00000 0.02184 0.02195 1.01327 A8 1.97791 0.01196 0.00000 0.00296 0.00316 1.98106 A9 2.25300 -0.01338 0.00000 -0.00885 -0.00904 2.24396 A10 2.38663 0.00199 0.00000 -0.00734 -0.00763 2.37901 A11 1.74374 -0.00624 0.00000 -0.00331 -0.00312 1.74062 A12 1.97086 0.00460 0.00000 0.00013 0.00002 1.97088 A13 0.99133 -0.00937 0.00000 0.02184 0.02195 1.01327 A14 1.74374 -0.00624 0.00000 -0.00331 -0.00312 1.74062 A15 2.38663 0.00199 0.00000 -0.00734 -0.00763 2.37901 A16 2.25300 -0.01338 0.00000 -0.00885 -0.00904 2.24396 A17 1.97791 0.01196 0.00000 0.00296 0.00316 1.98106 A18 1.97086 0.00460 0.00000 0.00013 0.00002 1.97088 A19 2.14707 0.02692 0.00000 0.00417 0.00425 2.15132 A20 2.06560 -0.01373 0.00000 -0.00344 -0.00348 2.06212 A21 2.06869 -0.01331 0.00000 -0.00104 -0.00108 2.06760 A22 2.25695 -0.01335 0.00000 -0.00637 -0.00659 2.25036 A23 1.98843 0.01106 0.00000 0.00894 0.00881 1.99724 A24 1.97993 0.00464 0.00000 0.00514 0.00517 1.98510 A25 0.90760 -0.00862 0.00000 -0.02581 -0.02549 0.88211 A26 2.40498 -0.00065 0.00000 0.00307 0.00296 2.40794 A27 1.74539 -0.00443 0.00000 -0.00273 -0.00281 1.74258 A28 0.90760 -0.00862 0.00000 -0.02581 -0.02549 0.88211 A29 1.74539 -0.00443 0.00000 -0.00273 -0.00281 1.74258 A30 2.40498 -0.00065 0.00000 0.00307 0.00296 2.40794 D1 -2.79367 -0.01034 0.00000 -0.03147 -0.03134 -2.82501 D2 0.41411 -0.00743 0.00000 -0.02586 -0.02577 0.38834 D3 -0.03947 -0.00086 0.00000 -0.00498 -0.00510 -0.04457 D4 -3.11487 0.00204 0.00000 0.00062 0.00046 -3.11440 D5 -1.25089 0.00872 0.00000 -0.01393 -0.01390 -1.26479 D6 2.73310 0.01217 0.00000 -0.00358 -0.00367 2.72943 D7 0.05001 0.00139 0.00000 0.01121 0.01110 0.06112 D8 1.82462 0.00583 0.00000 -0.01944 -0.01936 1.80526 D9 -0.47457 0.00928 0.00000 -0.00909 -0.00913 -0.48370 D10 3.12553 -0.00150 0.00000 0.00570 0.00564 3.13117 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.86242 -0.00904 0.00000 -0.01583 -0.01579 -0.87821 D13 1.57575 -0.00785 0.00000 -0.03286 -0.03276 1.54299 D14 -1.57575 0.00785 0.00000 0.03286 0.03276 -1.54299 D15 0.70342 -0.00119 0.00000 0.01702 0.01697 0.72039 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.86242 0.00904 0.00000 0.01583 0.01579 0.87821 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.70342 0.00119 0.00000 -0.01702 -0.01697 -0.72039 D20 1.25089 -0.00872 0.00000 0.01393 0.01390 1.26479 D21 -1.82462 -0.00583 0.00000 0.01944 0.01936 -1.80526 D22 -0.05001 -0.00139 0.00000 -0.01121 -0.01110 -0.06112 D23 -3.12553 0.00150 0.00000 -0.00570 -0.00564 -3.13117 D24 -2.73310 -0.01217 0.00000 0.00358 0.00367 -2.72943 D25 0.47457 -0.00928 0.00000 0.00909 0.00913 0.48370 D26 0.03947 0.00086 0.00000 0.00498 0.00510 0.04457 D27 2.79367 0.01034 0.00000 0.03147 0.03134 2.82501 D28 3.11487 -0.00204 0.00000 -0.00062 -0.00046 3.11440 D29 -0.41411 0.00743 0.00000 0.02586 0.02577 -0.38834 D30 1.16860 -0.00332 0.00000 -0.03267 -0.03260 1.13600 D31 -1.90680 -0.00041 0.00000 -0.02706 -0.02703 -1.93383 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.82495 0.00998 0.00000 -0.00625 -0.00645 0.81849 D34 -1.66621 0.00957 0.00000 -0.01775 -0.01777 -1.68398 D35 1.66621 -0.00957 0.00000 0.01775 0.01777 1.68398 D36 -0.65043 0.00041 0.00000 0.01151 0.01131 -0.63912 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.82495 -0.00998 0.00000 0.00625 0.00645 -0.81849 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.65043 -0.00041 0.00000 -0.01151 -0.01131 0.63912 D41 -1.16860 0.00332 0.00000 0.03267 0.03260 -1.13600 D42 1.90680 0.00041 0.00000 0.02706 0.02703 1.93383 Item Value Threshold Converged? Maximum Force 0.028629 0.000450 NO RMS Force 0.009855 0.000300 NO Maximum Displacement 0.131972 0.001800 NO RMS Displacement 0.041747 0.001200 NO Predicted change in Energy=-2.073123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458268 -0.377546 0.861579 2 6 0 0.367118 0.413502 1.976351 3 6 0 1.462359 1.083394 2.533983 4 6 0 1.088784 -2.339060 2.793872 5 6 0 2.184025 -1.669169 3.351504 6 6 0 2.092875 -0.878120 4.466276 7 1 0 -0.493063 -0.575167 0.370663 8 1 0 -0.587905 0.473795 2.492237 9 1 0 3.139049 -1.729461 2.835618 10 1 0 1.227555 -0.677130 5.092179 11 1 0 3.044206 -0.680499 4.957192 12 1 0 1.323589 -0.578536 0.235676 13 1 0 1.183244 1.954144 3.127624 14 1 0 2.486475 1.129440 2.169781 15 1 0 0.064668 -2.385106 3.158074 16 1 0 1.367899 -3.209810 2.200232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369958 0.000000 3 C 2.437105 1.399736 0.000000 4 C 2.824685 2.960700 3.452578 0.000000 5 C 3.293365 3.087024 2.960700 1.399736 0.000000 6 C 3.989531 3.293365 2.824685 2.437105 1.369958 7 H 1.088616 2.072587 3.354766 3.389027 4.153198 8 H 2.116201 1.087126 2.139378 3.288530 3.607524 9 H 3.593200 3.607524 3.288530 2.139378 1.087126 10 H 4.310398 3.411482 3.114313 2.839627 2.220118 11 H 4.853134 4.153198 3.389027 3.354766 2.072587 12 H 1.086706 2.220118 2.839627 3.114313 3.411482 13 H 3.331265 2.089274 1.090193 4.307193 3.765645 14 H 2.845351 2.245363 1.087923 3.791243 3.052893 15 H 3.075566 3.052893 3.791243 1.087923 2.245363 16 H 3.262076 3.765645 4.307193 1.090193 2.089274 6 7 8 9 10 6 C 0.000000 7 H 4.853134 0.000000 8 H 3.593200 2.368628 0.000000 9 H 2.116201 4.538792 4.343090 0.000000 10 H 1.086706 5.026294 3.373458 3.138993 0.000000 11 H 1.088616 5.793067 4.538792 2.368628 1.821663 12 H 4.310398 1.821663 3.138993 3.373458 4.858452 13 H 3.262076 4.099787 2.394184 4.180836 3.284059 14 H 3.075566 3.875585 3.160010 3.007076 3.659096 15 H 2.845351 3.369956 3.007076 3.160010 2.830238 16 H 3.331265 3.708348 4.180836 2.394184 3.846755 11 12 13 14 15 11 H 0.000000 12 H 5.026294 0.000000 13 H 3.708348 3.846755 0.000000 14 H 3.369956 2.830238 1.815492 0.000000 15 H 3.875585 3.659096 4.481208 4.381084 0.000000 16 H 4.099787 3.284059 5.249817 4.481208 1.815492 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817303 0.250287 -1.802349 2 6 0 -0.908454 1.041336 -0.687576 3 6 0 0.186788 1.711227 -0.129945 4 6 0 -0.186788 -1.711227 0.129945 5 6 0 0.908454 -1.041336 0.687576 6 6 0 0.817303 -0.250287 1.802349 7 1 0 -1.768635 0.052666 -2.293265 8 1 0 -1.863477 1.101628 -0.171690 9 1 0 1.863477 -1.101628 0.171690 10 1 0 -0.048017 -0.049297 2.428251 11 1 0 1.768635 -0.052666 2.293265 12 1 0 0.048017 0.049297 -2.428251 13 1 0 -0.092328 2.581977 0.463696 14 1 0 1.210903 1.757273 -0.494147 15 1 0 -1.210903 -1.757273 0.494147 16 1 0 0.092328 -2.581977 -0.463696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5670823 2.6054644 1.8891786 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.9915320986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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= 4895620. SCF Done: E(RHF) = -231.532988577 A.U. after 10 cycles Convg = 0.7776D-08 -V/T = 2.0039 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019310455 -0.021153226 0.002449021 2 6 0.041864480 0.010949889 -0.001654685 3 6 -0.018258060 0.011637563 0.021656916 4 6 0.018258060 -0.011637563 -0.021656916 5 6 -0.041864480 -0.010949889 0.001654685 6 6 0.019310455 0.021153226 -0.002449021 7 1 0.009095020 -0.014010260 0.005333871 8 1 0.006781796 0.007723117 -0.010125920 9 1 -0.006781796 -0.007723117 0.010125920 10 1 0.003107276 -0.010540383 -0.014720080 11 1 -0.009095020 0.014010260 -0.005333871 12 1 -0.003107276 0.010540383 0.014720080 13 1 0.008997220 -0.012684922 0.006748259 14 1 -0.016000418 -0.009208724 -0.005840735 15 1 0.016000418 0.009208724 0.005840735 16 1 -0.008997220 0.012684922 -0.006748259 ------------------------------------------------------------------- Cartesian Forces: Max 0.041864480 RMS 0.014655524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030343793 RMS 0.009569993 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 --- 0.01970 0.00742 0.01033 0.01917 0.01967 Eigenvalues --- 0.00494 0.02274 0.02301 0.02353 0.02474 Eigenvalues --- 0.02752 0.03080 0.03373 0.03586 0.06730 Eigenvalues --- 0.06923 0.09797 0.10193 0.10677 0.10862 Eigenvalues --- 0.11432 0.12193 0.13468 0.13703 0.15950 Eigenvalues --- 0.15961 0.16930 0.21571 0.34425 0.34444 Eigenvalues --- 0.34444 0.34444 0.34450 0.34451 0.34451 Eigenvalues --- 0.34472 0.34618 0.34640 0.42847 0.45514 Eigenvalues --- 0.48345 0.483451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.03595 -0.00173 -0.00111 0.03707 0.00028 R6 R7 R8 R9 R10 1 -0.63983 0.00219 0.00183 0.03707 0.00183 R11 R12 R13 R14 R15 1 0.00219 -0.03595 0.00028 -0.00111 -0.00173 R16 A1 A2 A3 A4 1 0.64666 0.00926 -0.00041 0.00947 -0.00840 A5 A6 A7 A8 A9 1 0.00673 0.00190 0.09079 -0.01038 -0.00823 A10 A11 A12 A13 A14 1 -0.02410 0.00037 -0.00987 0.09079 0.00037 A15 A16 A17 A18 A19 1 -0.02410 -0.00823 -0.01038 -0.00987 -0.00840 A20 A21 A22 A23 A24 1 0.00190 0.00673 -0.00041 0.00926 0.00947 A25 A26 A27 A28 A29 1 -0.07658 0.01503 0.00137 -0.07658 0.00137 A30 D1 D2 D3 D4 1 0.01503 -0.05387 -0.05768 0.01164 0.00783 D5 D6 D7 D8 D9 1 -0.08820 -0.06741 0.00805 -0.08422 -0.06343 D10 D11 D12 D13 D14 1 0.01204 0.00000 -0.03697 -0.09157 0.09157 D15 D16 D17 D18 D19 1 0.05460 0.00000 0.03697 0.00000 -0.05460 D20 D21 D22 D23 D24 1 0.08820 0.08422 -0.00805 -0.01204 0.06741 D25 D26 D27 D28 D29 1 0.06343 -0.01164 0.05387 -0.00783 0.05768 D30 D31 D32 D33 D34 1 -0.07824 -0.08205 0.00000 -0.03889 -0.09060 D35 D36 D37 D38 D39 1 0.09060 0.05171 0.00000 0.03889 0.00000 D40 D41 D42 1 -0.05171 0.07824 0.08205 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03595 -0.03595 -0.01688 0.01970 2 R2 0.00173 -0.00173 -0.01751 0.00742 3 R3 0.00111 -0.00111 0.00000 0.01033 4 R4 -0.03707 0.03707 0.00000 0.01917 5 R5 -0.00028 0.00028 -0.00549 0.01967 6 R6 0.63983 -0.63983 0.00000 0.00494 7 R7 -0.00219 0.00219 -0.00428 0.02274 8 R8 -0.00183 0.00183 0.00000 0.02301 9 R9 -0.03707 0.03707 0.00000 0.02353 10 R10 -0.00183 0.00183 0.00705 0.02474 11 R11 -0.00219 0.00219 -0.00712 0.02752 12 R12 0.03595 -0.03595 0.00000 0.03080 13 R13 -0.00028 0.00028 0.00353 0.03373 14 R14 0.00111 -0.00111 0.00000 0.03586 15 R15 0.00173 -0.00173 0.00000 0.06730 16 R16 -0.64666 0.64666 -0.01137 0.06923 17 A1 -0.00926 0.00926 -0.00276 0.09797 18 A2 0.00041 -0.00041 0.00000 0.10193 19 A3 -0.00947 0.00947 0.00000 0.10677 20 A4 0.00840 -0.00840 -0.00305 0.10862 21 A5 -0.00673 0.00673 0.00000 0.11432 22 A6 -0.00190 0.00190 -0.00436 0.12193 23 A7 -0.09079 0.09079 -0.01645 0.13468 24 A8 0.01038 -0.01038 0.00000 0.13703 25 A9 0.00823 -0.00823 0.00000 0.15950 26 A10 0.02410 -0.02410 -0.00022 0.15961 27 A11 -0.00037 0.00037 0.00000 0.16930 28 A12 0.00987 -0.00987 0.02469 0.21571 29 A13 -0.09079 0.09079 -0.01181 0.34425 30 A14 -0.00037 0.00037 -0.00080 0.34444 31 A15 0.02410 -0.02410 0.00000 0.34444 32 A16 0.00823 -0.00823 0.00000 0.34444 33 A17 0.01038 -0.01038 -0.00050 0.34450 34 A18 0.00987 -0.00987 0.00000 0.34451 35 A19 0.00840 -0.00840 0.00000 0.34451 36 A20 -0.00190 0.00190 -0.00889 0.34472 37 A21 -0.00673 0.00673 0.00000 0.34618 38 A22 0.00041 -0.00041 -0.00908 0.34640 39 A23 -0.00926 0.00926 0.00329 0.42847 40 A24 -0.00947 0.00947 0.01086 0.45514 41 A25 0.07658 -0.07658 0.00000 0.48345 42 A26 -0.01503 0.01503 0.00000 0.48345 43 A27 -0.00137 0.00137 0.000001000.00000 44 A28 0.07658 -0.07658 0.000001000.00000 45 A29 -0.00137 0.00137 0.000001000.00000 46 A30 -0.01503 0.01503 0.000001000.00000 47 D1 0.05387 -0.05387 0.000001000.00000 48 D2 0.05768 -0.05768 0.000001000.00000 49 D3 -0.01164 0.01164 0.000001000.00000 50 D4 -0.00783 0.00783 0.000001000.00000 51 D5 0.08820 -0.08820 0.000001000.00000 52 D6 0.06741 -0.06741 0.000001000.00000 53 D7 -0.00805 0.00805 0.000001000.00000 54 D8 0.08422 -0.08422 0.000001000.00000 55 D9 0.06343 -0.06343 0.000001000.00000 56 D10 -0.01204 0.01204 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03697 -0.03697 0.000001000.00000 59 D13 0.09157 -0.09157 0.000001000.00000 60 D14 -0.09157 0.09157 0.000001000.00000 61 D15 -0.05460 0.05460 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03697 0.03697 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05460 -0.05460 0.000001000.00000 66 D20 -0.08820 0.08820 0.000001000.00000 67 D21 -0.08422 0.08422 0.000001000.00000 68 D22 0.00805 -0.00805 0.000001000.00000 69 D23 0.01204 -0.01204 0.000001000.00000 70 D24 -0.06741 0.06741 0.000001000.00000 71 D25 -0.06343 0.06343 0.000001000.00000 72 D26 0.01164 -0.01164 0.000001000.00000 73 D27 -0.05387 0.05387 0.000001000.00000 74 D28 0.00783 -0.00783 0.000001000.00000 75 D29 -0.05768 0.05768 0.000001000.00000 76 D30 0.07824 -0.07824 0.000001000.00000 77 D31 0.08205 -0.08205 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03889 -0.03889 0.000001000.00000 80 D34 0.09060 -0.09060 0.000001000.00000 81 D35 -0.09060 0.09060 0.000001000.00000 82 D36 -0.05171 0.05171 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03889 0.03889 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05171 -0.05171 0.000001000.00000 87 D41 -0.07824 0.07824 0.000001000.00000 88 D42 -0.08205 0.08205 0.000001000.00000 RFO step: Lambda0=2.939677639D-02 Lambda=-2.12767973D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.160 Iteration 1 RMS(Cart)= 0.03641481 RMS(Int)= 0.00444779 Iteration 2 RMS(Cart)= 0.00663008 RMS(Int)= 0.00012316 Iteration 3 RMS(Cart)= 0.00000697 RMS(Int)= 0.00012305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58884 0.01509 0.00000 -0.00842 -0.00832 2.58053 R2 2.05719 -0.00781 0.00000 -0.00263 -0.00263 2.05456 R3 2.05358 -0.01290 0.00000 -0.00291 -0.00291 2.05066 R4 2.64512 -0.00736 0.00000 0.00822 0.00821 2.65333 R5 2.05437 -0.01033 0.00000 -0.00176 -0.00176 2.05261 R6 6.52443 -0.01595 0.00000 -0.24342 -0.24352 6.28090 R7 2.06017 -0.00876 0.00000 -0.00171 -0.00171 2.05845 R8 2.05588 -0.01350 0.00000 -0.00217 -0.00217 2.05371 R9 2.64512 -0.00736 0.00000 0.00822 0.00821 2.65333 R10 2.05588 -0.01350 0.00000 -0.00217 -0.00217 2.05371 R11 2.06017 -0.00876 0.00000 -0.00171 -0.00171 2.05845 R12 2.58884 0.01509 0.00000 -0.00842 -0.00832 2.58053 R13 2.05437 -0.01033 0.00000 -0.00176 -0.00176 2.05261 R14 2.05358 -0.01290 0.00000 -0.00291 -0.00291 2.05066 R15 2.05719 -0.00781 0.00000 -0.00263 -0.00263 2.05456 R16 7.53912 -0.03034 0.00000 0.11872 0.11874 7.65787 A1 1.99724 0.01014 0.00000 0.00953 0.00939 2.00662 A2 2.25036 -0.01265 0.00000 -0.00811 -0.00832 2.24204 A3 1.98510 0.00449 0.00000 0.00578 0.00581 1.99091 A4 2.15132 0.02471 0.00000 0.00419 0.00427 2.15559 A5 2.06760 -0.01219 0.00000 -0.00105 -0.00110 2.06651 A6 2.06212 -0.01265 0.00000 -0.00353 -0.00358 2.05853 A7 1.01327 -0.00913 0.00000 0.02144 0.02152 1.03479 A8 1.98106 0.01156 0.00000 0.00450 0.00473 1.98579 A9 2.24396 -0.01272 0.00000 -0.01084 -0.01102 2.23294 A10 2.37901 0.00298 0.00000 -0.00763 -0.00793 2.37107 A11 1.74062 -0.00669 0.00000 -0.00388 -0.00365 1.73697 A12 1.97088 0.00437 0.00000 0.00059 0.00046 1.97134 A13 1.01327 -0.00913 0.00000 0.02144 0.02152 1.03479 A14 1.74062 -0.00669 0.00000 -0.00388 -0.00365 1.73697 A15 2.37901 0.00298 0.00000 -0.00763 -0.00793 2.37107 A16 2.24396 -0.01272 0.00000 -0.01084 -0.01102 2.23294 A17 1.98106 0.01156 0.00000 0.00450 0.00473 1.98579 A18 1.97088 0.00437 0.00000 0.00059 0.00046 1.97134 A19 2.15132 0.02471 0.00000 0.00419 0.00427 2.15559 A20 2.06212 -0.01265 0.00000 -0.00353 -0.00358 2.05853 A21 2.06760 -0.01219 0.00000 -0.00105 -0.00110 2.06651 A22 2.25036 -0.01265 0.00000 -0.00811 -0.00832 2.24204 A23 1.99724 0.01014 0.00000 0.00953 0.00939 2.00662 A24 1.98510 0.00449 0.00000 0.00578 0.00581 1.99091 A25 0.88211 -0.00785 0.00000 -0.02477 -0.02447 0.85764 A26 2.40794 -0.00119 0.00000 0.00246 0.00239 2.41033 A27 1.74258 -0.00390 0.00000 -0.00375 -0.00386 1.73873 A28 0.88211 -0.00785 0.00000 -0.02477 -0.02447 0.85764 A29 1.74258 -0.00390 0.00000 -0.00375 -0.00386 1.73873 A30 2.40794 -0.00119 0.00000 0.00246 0.00239 2.41033 D1 -2.82501 -0.00932 0.00000 -0.03399 -0.03388 -2.85889 D2 0.38834 -0.00652 0.00000 -0.02727 -0.02719 0.36115 D3 -0.04457 -0.00083 0.00000 -0.00739 -0.00753 -0.05210 D4 -3.11440 0.00197 0.00000 -0.00067 -0.00084 -3.11524 D5 -1.26479 0.01009 0.00000 -0.01088 -0.01084 -1.27564 D6 2.72943 0.01205 0.00000 -0.00057 -0.00066 2.72878 D7 0.06112 0.00163 0.00000 0.01328 0.01315 0.07426 D8 1.80526 0.00731 0.00000 -0.01749 -0.01741 1.78784 D9 -0.48370 0.00927 0.00000 -0.00718 -0.00723 -0.49093 D10 3.13117 -0.00115 0.00000 0.00667 0.00658 3.13774 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.87821 -0.00830 0.00000 -0.01689 -0.01687 -0.89509 D13 1.54299 -0.00691 0.00000 -0.03367 -0.03357 1.50942 D14 -1.54299 0.00691 0.00000 0.03367 0.03357 -1.50942 D15 0.72039 -0.00138 0.00000 0.01677 0.01669 0.73708 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.87821 0.00830 0.00000 0.01689 0.01687 0.89509 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.72039 0.00138 0.00000 -0.01677 -0.01669 -0.73708 D20 1.26479 -0.01009 0.00000 0.01088 0.01084 1.27564 D21 -1.80526 -0.00731 0.00000 0.01749 0.01741 -1.78784 D22 -0.06112 -0.00163 0.00000 -0.01328 -0.01315 -0.07426 D23 -3.13117 0.00115 0.00000 -0.00667 -0.00658 -3.13774 D24 -2.72943 -0.01205 0.00000 0.00057 0.00066 -2.72878 D25 0.48370 -0.00927 0.00000 0.00718 0.00723 0.49093 D26 0.04457 0.00083 0.00000 0.00739 0.00753 0.05210 D27 2.82501 0.00932 0.00000 0.03399 0.03388 2.85889 D28 3.11440 -0.00197 0.00000 0.00067 0.00084 3.11524 D29 -0.38834 0.00652 0.00000 0.02727 0.02719 -0.36115 D30 1.13600 -0.00180 0.00000 -0.03415 -0.03412 1.10189 D31 -1.93383 0.00100 0.00000 -0.02743 -0.02742 -1.96126 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.81849 0.00977 0.00000 -0.00545 -0.00568 0.81281 D34 -1.68398 0.00962 0.00000 -0.01543 -0.01546 -1.69944 D35 1.68398 -0.00962 0.00000 0.01543 0.01546 1.69944 D36 -0.63912 0.00015 0.00000 0.00997 0.00977 -0.62934 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.81849 -0.00977 0.00000 0.00545 0.00568 -0.81281 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.63912 -0.00015 0.00000 -0.00997 -0.00977 0.62934 D41 -1.13600 0.00180 0.00000 0.03415 0.03412 -1.10189 D42 1.93383 -0.00100 0.00000 0.02743 0.02742 1.96126 Item Value Threshold Converged? Maximum Force 0.030344 0.000450 NO RMS Force 0.009570 0.000300 NO Maximum Displacement 0.137533 0.001800 NO RMS Displacement 0.041954 0.001200 NO Predicted change in Energy=-1.103896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440678 -0.384786 0.833817 2 6 0 0.358757 0.380374 1.961898 3 6 0 1.463698 1.019201 2.547090 4 6 0 1.087445 -2.274867 2.780765 5 6 0 2.192386 -1.636041 3.365957 6 6 0 2.110465 -0.870881 4.494038 7 1 0 -0.509564 -0.584711 0.344812 8 1 0 -0.596250 0.442851 2.475586 9 1 0 3.147393 -1.698518 2.852269 10 1 0 1.242951 -0.676764 5.116387 11 1 0 3.060707 -0.670955 4.983043 12 1 0 1.308192 -0.578903 0.211468 13 1 0 1.199648 1.881365 3.158233 14 1 0 2.485465 1.057759 2.178870 15 1 0 0.065678 -2.313425 3.148985 16 1 0 1.351495 -3.137031 2.169622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365557 0.000000 3 C 2.439888 1.404081 0.000000 4 C 2.789502 2.872601 3.323711 0.000000 5 C 3.323530 3.065861 2.872601 1.404081 0.000000 6 C 4.052368 3.323530 2.789502 2.439888 1.365557 7 H 1.087224 2.073726 3.363975 3.367630 4.187260 8 H 2.110831 1.086195 2.140252 3.211535 3.590410 9 H 3.623030 3.590410 3.211535 2.140252 1.086195 10 H 4.366840 3.442403 3.086472 2.834298 2.210349 11 H 4.915539 4.187260 3.367630 3.363975 2.073726 12 H 1.085164 2.210349 2.834298 3.086472 3.442403 13 H 3.333824 2.095540 1.089286 4.174845 3.660713 14 H 2.840996 2.242501 1.086775 3.663759 2.958315 15 H 3.036491 2.958315 3.663759 1.086775 2.242501 16 H 3.191993 3.660713 4.174845 1.089286 2.095540 6 7 8 9 10 6 C 0.000000 7 H 4.915539 0.000000 8 H 3.623030 2.367192 0.000000 9 H 2.110831 4.571788 4.329228 0.000000 10 H 1.085164 5.084064 3.407349 3.130034 0.000000 11 H 1.087224 5.853842 4.571788 2.367192 1.822650 12 H 4.366840 1.822650 3.130034 3.407349 4.906328 13 H 3.191993 4.113183 2.400120 4.086916 3.221841 14 H 3.036491 3.877071 3.156441 2.913533 3.630621 15 H 2.840996 3.344061 2.913533 3.156441 2.816967 16 H 3.333824 3.647987 4.086916 2.400120 3.840328 11 12 13 14 15 11 H 0.000000 12 H 5.084064 0.000000 13 H 3.647987 3.840328 0.000000 14 H 3.344061 2.816967 1.814057 0.000000 15 H 3.877071 3.630621 4.345369 4.261616 0.000000 16 H 4.113183 3.221841 5.117099 4.345369 1.814057 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834893 0.243048 -1.830110 2 6 0 -0.916814 1.008208 -0.702030 3 6 0 0.188127 1.647034 -0.116837 4 6 0 -0.188127 -1.647034 0.116837 5 6 0 0.916814 -1.008208 0.702030 6 6 0 0.834893 -0.243048 1.830110 7 1 0 -1.785135 0.043122 -2.319116 8 1 0 -1.871822 1.070684 -0.188341 9 1 0 1.871822 -1.070684 0.188341 10 1 0 -0.032621 -0.048930 2.452459 11 1 0 1.785135 -0.043122 2.319116 12 1 0 0.032621 0.048930 -2.452459 13 1 0 -0.075924 2.509198 0.494306 14 1 0 1.209894 1.685592 -0.485057 15 1 0 -1.209894 -1.685592 0.485057 16 1 0 0.075924 -2.509198 -0.494306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7092085 2.6114753 1.9146238 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 215.0001114961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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= 4895620. SCF Done: E(RHF) = -231.533952454 A.U. after 11 cycles Convg = 0.1653D-08 -V/T = 2.0038 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016131372 -0.022555024 0.003071764 2 6 0.042451795 0.015766089 0.004516940 3 6 -0.019989309 0.013928684 0.019351256 4 6 0.019989309 -0.013928684 -0.019351256 5 6 -0.042451795 -0.015766089 -0.004516940 6 6 0.016131372 0.022555024 -0.003071764 7 1 0.008542734 -0.013296999 0.004659845 8 1 0.006288670 0.007665300 -0.009300285 9 1 -0.006288670 -0.007665300 0.009300285 10 1 0.002769529 -0.009683292 -0.013569573 11 1 -0.008542734 0.013296999 -0.004659845 12 1 -0.002769529 0.009683292 0.013569573 13 1 0.007945241 -0.012046494 0.005562754 14 1 -0.015070073 -0.008397009 -0.005749577 15 1 0.015070073 0.008397009 0.005749577 16 1 -0.007945241 0.012046494 -0.005562754 ------------------------------------------------------------------- Cartesian Forces: Max 0.042451795 RMS 0.014619195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031810965 RMS 0.009280107 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 --- 0.00496 0.00643 0.01029 0.01859 0.01863 Eigenvalues --- 0.02161 0.02302 0.02303 0.02451 0.02633 Eigenvalues --- 0.02704 0.02984 0.03434 0.03668 0.06708 Eigenvalues --- 0.06959 0.09658 0.10252 0.10637 0.11007 Eigenvalues --- 0.11418 0.12155 0.13565 0.13796 0.15943 Eigenvalues --- 0.15957 0.16995 0.21487 0.34425 0.34444 Eigenvalues --- 0.34444 0.34444 0.34450 0.34451 0.34451 Eigenvalues --- 0.34473 0.34618 0.34640 0.42662 0.45824 Eigenvalues --- 0.48345 0.483451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00000 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.00847 0.00135 0.00469 -0.00120 A5 A6 A7 A8 A9 1 -0.00035 0.00158 0.01466 0.00824 -0.00323 A10 A11 A12 A13 A14 1 0.00928 -0.01746 -0.00421 -0.01466 0.01746 A15 A16 A17 A18 A19 1 -0.00928 0.00323 -0.00824 0.00421 0.00120 A20 A21 A22 A23 A24 1 -0.00158 0.00035 -0.00135 0.00847 -0.00469 A25 A26 A27 A28 A29 1 -0.01548 -0.00627 0.01590 0.01548 -0.01590 A30 D1 D2 D3 D4 1 0.00627 0.06941 0.06879 0.06097 0.06035 D5 D6 D7 D8 D9 1 0.07151 0.06299 0.06169 0.07205 0.06353 D10 D11 D12 D13 D14 1 0.06223 0.19216 0.18890 0.21445 0.21445 D15 D16 D17 D18 D19 1 0.21119 0.23674 0.18890 0.18564 0.21119 D20 D21 D22 D23 D24 1 0.07151 0.07205 0.06169 0.06223 0.06299 D25 D26 D27 D28 D29 1 0.06353 0.06097 0.06941 0.06035 0.06879 D30 D31 D32 D33 D34 1 0.06878 0.06816 0.22265 0.21728 0.25074 D35 D36 D37 D38 D39 1 0.25074 0.24537 0.27883 0.21728 0.21191 D40 D41 D42 1 0.24537 0.06878 0.06816 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03518 0.00000 0.00000 0.00496 2 R2 0.00156 0.00000 -0.03904 0.00643 3 R3 0.00087 0.00000 0.00000 0.01029 4 R4 -0.03669 0.00000 -0.01004 0.01859 5 R5 -0.00046 0.00000 0.00000 0.01863 6 R6 0.63497 0.00000 -0.00115 0.02161 7 R7 -0.00237 0.00000 0.00000 0.02302 8 R8 -0.00207 0.00000 0.01211 0.02303 9 R9 -0.03669 0.00000 0.00000 0.02451 10 R10 -0.00207 0.00000 0.00950 0.02633 11 R11 -0.00237 0.00000 -0.01148 0.02704 12 R12 0.03518 0.00000 0.00000 0.02984 13 R13 -0.00046 0.00000 0.00829 0.03434 14 R14 0.00087 0.00000 0.00000 0.03668 15 R15 0.00156 0.00000 0.00000 0.06708 16 R16 -0.64975 0.00000 -0.01963 0.06959 17 A1 -0.00820 -0.00847 -0.00412 0.09658 18 A2 0.00150 0.00135 0.00000 0.10252 19 A3 -0.00964 0.00469 0.00000 0.10637 20 A4 0.01125 -0.00120 -0.00605 0.11007 21 A5 -0.00805 -0.00035 0.00000 0.11418 22 A6 -0.00354 0.00158 -0.01059 0.12155 23 A7 -0.09361 0.01466 -0.03130 0.13565 24 A8 0.01045 0.00824 0.00000 0.13796 25 A9 0.00937 -0.00323 0.00000 0.15943 26 A10 0.02689 0.00928 -0.00058 0.15957 27 A11 -0.00205 -0.01746 0.00000 0.16995 28 A12 0.01048 -0.00421 0.04517 0.21487 29 A13 -0.09361 -0.01466 -0.02177 0.34425 30 A14 -0.00205 0.01746 -0.00187 0.34444 31 A15 0.02689 -0.00928 0.00000 0.34444 32 A16 0.00937 0.00323 0.00000 0.34444 33 A17 0.01045 -0.00824 -0.00161 0.34450 34 A18 0.01048 0.00421 0.00000 0.34451 35 A19 0.01125 0.00120 0.00000 0.34451 36 A20 -0.00354 -0.00158 -0.01640 0.34473 37 A21 -0.00805 0.00035 0.00000 0.34618 38 A22 0.00150 -0.00135 -0.01671 0.34640 39 A23 -0.00820 0.00847 0.00451 0.42662 40 A24 -0.00964 -0.00469 0.02991 0.45824 41 A25 0.07367 -0.01548 0.00000 0.48345 42 A26 -0.01459 -0.00627 0.00000 0.48345 43 A27 -0.00076 0.01590 0.000001000.00000 44 A28 0.07367 0.01548 0.000001000.00000 45 A29 -0.00076 -0.01590 0.000001000.00000 46 A30 -0.01459 0.00627 0.000001000.00000 47 D1 0.05078 0.06941 0.000001000.00000 48 D2 0.05633 0.06879 0.000001000.00000 49 D3 -0.01218 0.06097 0.000001000.00000 50 D4 -0.00662 0.06035 0.000001000.00000 51 D5 0.09132 0.07151 0.000001000.00000 52 D6 0.07090 0.06299 0.000001000.00000 53 D7 -0.00636 0.06169 0.000001000.00000 54 D8 0.08559 0.07205 0.000001000.00000 55 D9 0.06517 0.06353 0.000001000.00000 56 D10 -0.01209 0.06223 0.000001000.00000 57 D11 0.00000 0.19216 0.000001000.00000 58 D12 0.03691 0.18890 0.000001000.00000 59 D13 0.09151 0.21445 0.000001000.00000 60 D14 -0.09151 0.21445 0.000001000.00000 61 D15 -0.05460 0.21119 0.000001000.00000 62 D16 0.00000 0.23674 0.000001000.00000 63 D17 -0.03691 0.18890 0.000001000.00000 64 D18 0.00000 0.18564 0.000001000.00000 65 D19 0.05460 0.21119 0.000001000.00000 66 D20 -0.09132 0.07151 0.000001000.00000 67 D21 -0.08559 0.07205 0.000001000.00000 68 D22 0.00636 0.06169 0.000001000.00000 69 D23 0.01209 0.06223 0.000001000.00000 70 D24 -0.07090 0.06299 0.000001000.00000 71 D25 -0.06517 0.06353 0.000001000.00000 72 D26 0.01218 0.06097 0.000001000.00000 73 D27 -0.05078 0.06941 0.000001000.00000 74 D28 0.00662 0.06035 0.000001000.00000 75 D29 -0.05633 0.06879 0.000001000.00000 76 D30 0.07669 0.06878 0.000001000.00000 77 D31 0.08224 0.06816 0.000001000.00000 78 D32 0.00000 0.22265 0.000001000.00000 79 D33 0.04017 0.21728 0.000001000.00000 80 D34 0.09102 0.25074 0.000001000.00000 81 D35 -0.09102 0.25074 0.000001000.00000 82 D36 -0.05086 0.24537 0.000001000.00000 83 D37 0.00000 0.27883 0.000001000.00000 84 D38 -0.04017 0.21728 0.000001000.00000 85 D39 0.00000 0.21191 0.000001000.00000 86 D40 0.05086 0.24537 0.000001000.00000 87 D41 -0.07669 0.06878 0.000001000.00000 88 D42 -0.08224 0.06816 0.000001000.00000 RFO step: Lambda0=4.964658967D-03 Lambda=-5.35464038D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.05450733 RMS(Int)= 0.00195695 Iteration 2 RMS(Cart)= 0.00293156 RMS(Int)= 0.00033169 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00033169 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58053 0.01825 0.00000 0.01235 0.01198 2.59251 R2 2.05456 -0.00712 0.00000 -0.00772 -0.00772 2.04684 R3 2.05066 -0.01173 0.00000 -0.01088 -0.00635 2.04431 R4 2.65333 -0.01147 0.00000 -0.01160 -0.01214 2.64119 R5 2.05261 -0.00949 0.00000 -0.00830 -0.00830 2.04431 R6 6.28090 -0.01012 0.00000 -0.05035 -0.04925 6.23166 R7 2.05845 -0.00834 0.00000 -0.00891 -0.00891 2.04955 R8 2.05371 -0.01252 0.00000 -0.01161 -0.01161 2.04209 R9 2.65333 -0.01147 0.00000 -0.01160 -0.01214 2.64119 R10 2.05371 -0.01252 0.00000 -0.01161 -0.01161 2.04209 R11 2.05845 -0.00834 0.00000 -0.00891 -0.00891 2.04955 R12 2.58053 0.01825 0.00000 0.01235 0.01198 2.59251 R13 2.05261 -0.00949 0.00000 -0.00830 -0.00830 2.04431 R14 2.05066 -0.01173 0.00000 -0.01088 -0.00635 2.04431 R15 2.05456 -0.00712 0.00000 -0.00772 -0.00772 2.04684 R16 7.65787 -0.03181 0.00000 -0.21657 -0.21689 7.44097 A1 2.00662 0.00905 0.00000 0.02072 0.02141 2.02803 A2 2.24204 -0.01176 0.00000 -0.02755 -0.03058 2.21147 A3 1.99091 0.00431 0.00000 0.00991 0.01166 2.00257 A4 2.15559 0.02210 0.00000 0.02982 0.02943 2.18502 A5 2.06651 -0.01094 0.00000 -0.01457 -0.01441 2.05210 A6 2.05853 -0.01130 0.00000 -0.01634 -0.01623 2.04231 A7 1.03479 -0.00874 0.00000 -0.02540 -0.02608 1.00871 A8 1.98579 0.01096 0.00000 0.02709 0.02716 2.01295 A9 2.23294 -0.01191 0.00000 -0.02812 -0.02839 2.20454 A10 2.37107 0.00407 0.00000 0.00183 0.00122 2.37230 A11 1.73697 -0.00713 0.00000 -0.01431 -0.01371 1.72326 A12 1.97134 0.00409 0.00000 0.01240 0.01240 1.98374 A13 1.03479 -0.00874 0.00000 -0.02575 -0.02608 1.00871 A14 1.73697 -0.00713 0.00000 -0.01388 -0.01371 1.72326 A15 2.37107 0.00407 0.00000 0.00161 0.00122 2.37230 A16 2.23294 -0.01191 0.00000 -0.02804 -0.02839 2.20454 A17 1.98579 0.01096 0.00000 0.02689 0.02716 2.01295 A18 1.97134 0.00409 0.00000 0.01250 0.01240 1.98374 A19 2.15559 0.02210 0.00000 0.02985 0.02943 2.18502 A20 2.05853 -0.01130 0.00000 -0.01638 -0.01623 2.04231 A21 2.06651 -0.01094 0.00000 -0.01456 -0.01441 2.05210 A22 2.24204 -0.01176 0.00000 -0.02759 -0.03058 2.21147 A23 2.00662 0.00905 0.00000 0.02093 0.02141 2.02803 A24 1.99091 0.00431 0.00000 0.00980 0.01166 2.00257 A25 0.85764 -0.00682 0.00000 -0.00146 -0.00208 0.85557 A26 2.41033 -0.00165 0.00000 -0.00700 -0.00615 2.40417 A27 1.73873 -0.00344 0.00000 -0.01319 -0.01432 1.72441 A28 0.85764 -0.00682 0.00000 -0.00108 -0.00208 0.85557 A29 1.73873 -0.00344 0.00000 -0.01358 -0.01432 1.72441 A30 2.41033 -0.00165 0.00000 -0.00685 -0.00615 2.40417 D1 -2.85889 -0.00816 0.00000 -0.03843 -0.03900 -2.89789 D2 0.36115 -0.00553 0.00000 -0.02091 -0.02124 0.33991 D3 -0.05210 -0.00081 0.00000 -0.02375 -0.02623 -0.07833 D4 -3.11524 0.00183 0.00000 -0.00624 -0.00847 -3.12371 D5 -1.27564 0.01130 0.00000 0.04560 0.04448 -1.23115 D6 2.72878 0.01162 0.00000 0.05625 0.05643 2.78520 D7 0.07426 0.00186 0.00000 0.02264 0.02289 0.09716 D8 1.78784 0.00869 0.00000 0.02823 0.02687 1.81472 D9 -0.49093 0.00900 0.00000 0.03887 0.03882 -0.45211 D10 3.13774 -0.00076 0.00000 0.00526 0.00528 -3.14016 D11 3.14159 0.00000 0.00000 0.00235 0.00000 3.14159 D12 -0.89509 -0.00745 0.00000 -0.01565 -0.01804 -0.91313 D13 1.50942 -0.00591 0.00000 -0.01232 -0.01518 1.49424 D14 -1.50942 0.00591 0.00000 0.01757 0.01518 -1.49424 D15 0.73708 -0.00154 0.00000 -0.00043 -0.00286 0.73422 D16 3.14159 0.00000 0.00000 0.00289 0.00000 3.14159 D17 0.89509 0.00745 0.00000 0.02027 0.01804 0.91313 D18 3.14159 0.00000 0.00000 0.00227 0.00000 3.14159 D19 -0.73708 0.00154 0.00000 0.00559 0.00286 -0.73422 D20 1.27564 -0.01130 0.00000 -0.04385 -0.04448 1.23115 D21 -1.78784 -0.00869 0.00000 -0.02646 -0.02687 -1.81472 D22 -0.07426 -0.00186 0.00000 -0.02113 -0.02289 -0.09716 D23 -3.13774 0.00076 0.00000 -0.00374 -0.00528 3.14016 D24 -2.72878 -0.01162 0.00000 -0.05470 -0.05643 -2.78520 D25 0.49093 -0.00900 0.00000 -0.03732 -0.03882 0.45211 D26 0.05210 0.00081 0.00000 0.02524 0.02623 0.07833 D27 2.85889 0.00816 0.00000 0.04012 0.03900 2.89789 D28 3.11524 -0.00183 0.00000 0.00771 0.00847 3.12371 D29 -0.36115 0.00553 0.00000 0.02260 0.02124 -0.33991 D30 1.10189 -0.00036 0.00000 -0.01382 -0.01533 1.08656 D31 -1.96126 0.00228 0.00000 0.00369 0.00243 -1.95883 D32 3.14159 0.00000 0.00000 0.00272 0.00000 3.14159 D33 0.81281 0.00946 0.00000 0.02799 0.02822 0.84103 D34 -1.69944 0.00963 0.00000 0.04623 0.04196 -1.65748 D35 1.69944 -0.00963 0.00000 -0.04010 -0.04196 1.65748 D36 -0.62934 -0.00017 0.00000 -0.01483 -0.01374 -0.64308 D37 3.14159 0.00000 0.00000 0.00341 0.00000 3.14159 D38 -0.81281 -0.00946 0.00000 -0.02268 -0.02822 -0.84103 D39 3.14159 0.00000 0.00000 0.00259 0.00000 3.14159 D40 0.62934 0.00017 0.00000 0.02083 0.01374 0.64308 D41 -1.10189 0.00036 0.00000 0.01551 0.01533 -1.08656 D42 1.96126 -0.00228 0.00000 -0.00202 -0.00243 1.95883 Item Value Threshold Converged? Maximum Force 0.031811 0.000450 NO RMS Force 0.009280 0.000300 NO Maximum Displacement 0.155465 0.001800 NO RMS Displacement 0.056643 0.001200 NO Predicted change in Energy=-1.904968D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457691 -0.433632 0.883614 2 6 0 0.390456 0.365628 1.996612 3 6 0 1.478781 1.006956 2.594682 4 6 0 1.072362 -2.262622 2.733174 5 6 0 2.160688 -1.621294 3.331243 6 6 0 2.093452 -0.822034 4.444241 7 1 0 -0.485434 -0.666980 0.404807 8 1 0 -0.562667 0.440051 2.502884 9 1 0 3.113810 -1.695717 2.824971 10 1 0 1.218253 -0.629751 5.050335 11 1 0 3.036577 -0.588687 4.923048 12 1 0 1.332890 -0.625915 0.277520 13 1 0 1.229111 1.850697 3.228767 14 1 0 2.492264 1.030656 2.220447 15 1 0 0.058879 -2.286322 3.107408 16 1 0 1.322032 -3.106364 2.099088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371898 0.000000 3 C 2.458795 1.397656 0.000000 4 C 2.672807 2.813399 3.297650 0.000000 5 C 3.209615 2.977049 2.813399 1.397656 0.000000 6 C 3.937593 3.209615 2.672807 2.458795 1.371898 7 H 1.083140 2.089810 3.384635 3.223987 4.059150 8 H 2.103923 1.081801 2.120688 3.167143 3.514539 9 H 3.523733 3.514539 3.167143 2.120688 1.081801 10 H 4.240104 3.316813 2.962586 2.838448 2.196957 11 H 4.794969 4.059150 3.223987 3.384635 2.089810 12 H 1.081802 2.196957 2.838448 2.962586 3.316813 13 H 3.363480 2.104039 1.084574 4.146032 3.596257 14 H 2.840906 2.215844 1.080630 3.622801 2.894244 15 H 2.921776 2.894244 3.622801 1.080630 2.215844 16 H 3.060712 3.596257 4.146032 1.084574 2.104039 6 7 8 9 10 6 C 0.000000 7 H 4.794969 0.000000 8 H 3.523733 2.373481 0.000000 9 H 2.103923 4.457584 4.264004 0.000000 10 H 1.081802 4.948218 3.287196 3.111538 0.000000 11 H 1.083140 5.729328 4.457584 2.373481 1.823236 12 H 4.240104 1.823236 3.111538 3.287196 4.774193 13 H 3.060712 4.153687 2.393177 4.036360 3.077475 14 H 2.921776 3.878814 3.124290 2.860923 3.519705 15 H 2.840906 3.197280 2.860923 3.124290 2.804164 16 H 3.363480 3.476797 4.036360 2.393177 3.854120 11 12 13 14 15 11 H 0.000000 12 H 4.948218 0.000000 13 H 3.476797 3.854120 0.000000 14 H 3.197280 2.804164 1.812384 0.000000 15 H 3.878814 3.519705 4.301058 4.208373 0.000000 16 H 4.153687 3.077475 5.085004 4.301058 1.812384 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817881 0.194201 -1.780314 2 6 0 -0.885116 0.993461 -0.667315 3 6 0 0.203210 1.634789 -0.069246 4 6 0 -0.203210 -1.634789 0.069246 5 6 0 0.885116 -0.993461 0.667315 6 6 0 0.817881 -0.194201 1.780314 7 1 0 -1.761005 -0.039146 -2.259121 8 1 0 -1.838239 1.067884 -0.161043 9 1 0 1.838239 -1.067884 0.161043 10 1 0 -0.057319 -0.001918 2.386407 11 1 0 1.761005 0.039146 2.259121 12 1 0 0.057319 0.001918 -2.386407 13 1 0 -0.046460 2.478531 0.564840 14 1 0 1.216693 1.658489 -0.443481 15 1 0 -1.216693 -1.658489 0.443481 16 1 0 0.046460 -2.478531 -0.564840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6449460 2.8141052 1.9991284 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 217.5269443065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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= 4895620. SCF Done: E(RHF) = -231.553140183 A.U. after 11 cycles Convg = 0.2073D-08 -V/T = 2.0035 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006986488 -0.018384638 0.013566312 2 6 0.030522938 0.016514477 -0.000346384 3 6 -0.015823294 0.005616383 0.015794373 4 6 0.015823294 -0.005616383 -0.015794373 5 6 -0.030522938 -0.016514477 0.000346384 6 6 0.006986488 0.018384638 -0.013566312 7 1 0.006521182 -0.011126403 0.004740254 8 1 0.002598540 0.006908825 -0.007520301 9 1 -0.002598540 -0.006908825 0.007520301 10 1 0.002296247 -0.008486100 -0.009728468 11 1 -0.006521182 0.011126403 -0.004740254 12 1 -0.002296247 0.008486100 0.009728468 13 1 0.005654308 -0.009765820 0.004710019 14 1 -0.010236444 -0.005541927 -0.005759705 15 1 0.010236444 0.005541927 0.005759705 16 1 -0.005654308 0.009765820 -0.004710019 ------------------------------------------------------------------- Cartesian Forces: Max 0.030522938 RMS 0.011359085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031968153 RMS 0.007160169 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 --- 0.00061 0.00507 0.01008 0.01851 0.01910 Eigenvalues --- 0.02100 0.02290 0.02304 0.02414 0.02593 Eigenvalues --- 0.02711 0.02986 0.03376 0.03568 0.06672 Eigenvalues --- 0.07012 0.09731 0.10175 0.10677 0.10823 Eigenvalues --- 0.11615 0.12319 0.13312 0.13827 0.15924 Eigenvalues --- 0.15952 0.17160 0.22159 0.34389 0.34444 Eigenvalues --- 0.34444 0.34444 0.34450 0.34451 0.34451 Eigenvalues --- 0.34506 0.34618 0.34738 0.42495 0.45815 Eigenvalues --- 0.48345 0.483451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00653 0.00801 -0.00540 0.02040 -0.00990 R6 R7 R8 R9 R10 1 0.29376 0.00765 -0.00578 0.02040 -0.00578 R11 R12 R13 R14 R15 1 0.00765 0.00653 -0.00990 -0.00540 0.00801 R16 A1 A2 A3 A4 1 0.79964 0.01776 0.02147 -0.02592 0.02455 A5 A6 A7 A8 A9 1 0.00034 -0.01776 0.03940 0.00797 0.01380 A10 A11 A12 A13 A14 1 -0.03426 0.01177 -0.02037 0.03940 0.01177 A15 A16 A17 A18 A19 1 -0.03426 0.01380 0.00797 -0.02037 0.02455 A20 A21 A22 A23 A24 1 -0.01776 0.00034 0.02147 0.01776 -0.02592 A25 A26 A27 A28 A29 1 -0.03619 -0.00334 0.02096 -0.03619 0.02096 A30 D1 D2 D3 D4 1 -0.00334 0.09496 0.00510 0.14092 0.05106 D5 D6 D7 D8 D9 1 -0.17247 -0.13204 -0.13040 -0.08218 -0.04175 D10 D11 D12 D13 D14 1 -0.04011 0.00000 -0.00269 -0.07011 0.07011 D15 D16 D17 D18 D19 1 0.06742 0.00000 0.00269 0.00000 -0.06742 D20 D21 D22 D23 D24 1 0.17247 0.08218 0.13040 0.04011 0.13204 D25 D26 D27 D28 D29 1 0.04175 -0.14092 -0.09496 -0.05106 -0.00510 D30 D31 D32 D33 D34 1 0.10811 0.01825 0.00000 -0.03003 -0.00799 D35 D36 D37 D38 D39 1 0.00799 -0.02204 0.00000 0.03003 0.00000 D40 D41 D42 1 0.02204 -0.10811 -0.01825 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03573 0.00653 -0.03952 0.00061 2 R2 0.00131 0.00801 0.00000 0.00507 3 R3 0.00070 -0.00540 0.00000 0.01008 4 R4 -0.03710 0.02040 0.00954 0.01851 5 R5 -0.00071 -0.00990 0.00000 0.01910 6 R6 0.63419 0.29376 -0.00530 0.02100 7 R7 -0.00265 0.00765 0.00982 0.02290 8 R8 -0.00243 -0.00578 0.00000 0.02304 9 R9 -0.03710 0.02040 0.00000 0.02414 10 R10 -0.00243 -0.00578 -0.00949 0.02593 11 R11 -0.00265 0.00765 -0.00140 0.02711 12 R12 0.03573 0.00653 0.00000 0.02986 13 R13 -0.00071 -0.00990 0.00458 0.03376 14 R14 0.00070 -0.00540 0.00000 0.03568 15 R15 0.00131 0.00801 0.00000 0.06672 16 R16 -0.65662 0.79964 -0.01475 0.07012 17 A1 -0.00495 0.01776 -0.00286 0.09731 18 A2 -0.00029 0.02147 0.00000 0.10175 19 A3 -0.01027 -0.02592 0.00000 0.10677 20 A4 0.01089 0.02455 -0.00465 0.10823 21 A5 -0.00726 0.00034 0.00000 0.11615 22 A6 -0.00405 -0.01776 -0.00933 0.12319 23 A7 -0.09133 0.03940 -0.02101 0.13312 24 A8 0.00931 0.00797 0.00000 0.13827 25 A9 0.00673 0.01380 0.00000 0.15924 26 A10 0.02510 -0.03426 0.00049 0.15952 27 A11 -0.00285 0.01177 0.00000 0.17160 28 A12 0.01171 -0.02037 0.03006 0.22159 29 A13 -0.09133 0.03940 -0.01336 0.34389 30 A14 -0.00285 0.01177 -0.00327 0.34444 31 A15 0.02510 -0.03426 0.00000 0.34444 32 A16 0.00673 0.01380 0.00000 0.34444 33 A17 0.00931 0.00797 -0.00055 0.34450 34 A18 0.01171 -0.02037 0.00000 0.34451 35 A19 0.01089 0.02455 0.00000 0.34451 36 A20 -0.00405 -0.01776 -0.00967 0.34506 37 A21 -0.00726 0.00034 0.00000 0.34618 38 A22 -0.00029 0.02147 -0.01518 0.34738 39 A23 -0.00495 0.01776 0.00210 0.42495 40 A24 -0.01027 -0.02592 0.02058 0.45815 41 A25 0.07239 -0.03619 0.00000 0.48345 42 A26 -0.01457 -0.00334 0.00000 0.48345 43 A27 -0.00057 0.02096 0.000001000.00000 44 A28 0.07239 -0.03619 0.000001000.00000 45 A29 -0.00057 0.02096 0.000001000.00000 46 A30 -0.01457 -0.00334 0.000001000.00000 47 D1 0.04892 0.09496 0.000001000.00000 48 D2 0.05463 0.00510 0.000001000.00000 49 D3 -0.01209 0.14092 0.000001000.00000 50 D4 -0.00639 0.05106 0.000001000.00000 51 D5 0.08826 -0.17247 0.000001000.00000 52 D6 0.07074 -0.13204 0.000001000.00000 53 D7 -0.00496 -0.13040 0.000001000.00000 54 D8 0.08241 -0.08218 0.000001000.00000 55 D9 0.06490 -0.04175 0.000001000.00000 56 D10 -0.01080 -0.04011 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03682 -0.00269 0.000001000.00000 59 D13 0.08971 -0.07011 0.000001000.00000 60 D14 -0.08971 0.07011 0.000001000.00000 61 D15 -0.05289 0.06742 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03682 0.00269 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05289 -0.06742 0.000001000.00000 66 D20 -0.08826 0.17247 0.000001000.00000 67 D21 -0.08241 0.08218 0.000001000.00000 68 D22 0.00496 0.13040 0.000001000.00000 69 D23 0.01080 0.04011 0.000001000.00000 70 D24 -0.07074 0.13204 0.000001000.00000 71 D25 -0.06490 0.04175 0.000001000.00000 72 D26 0.01209 -0.14092 0.000001000.00000 73 D27 -0.04892 -0.09496 0.000001000.00000 74 D28 0.00639 -0.05106 0.000001000.00000 75 D29 -0.05463 -0.00510 0.000001000.00000 76 D30 0.07303 0.10811 0.000001000.00000 77 D31 0.07874 0.01825 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04104 -0.03003 0.000001000.00000 80 D34 0.09078 -0.00799 0.000001000.00000 81 D35 -0.09078 0.00799 0.000001000.00000 82 D36 -0.04974 -0.02204 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04104 0.03003 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04974 0.02204 0.000001000.00000 87 D41 -0.07303 -0.10811 0.000001000.00000 88 D42 -0.07874 -0.01825 0.000001000.00000 RFO step: Lambda0=3.982841248D-02 Lambda=-1.98969002D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.266 Iteration 1 RMS(Cart)= 0.03625360 RMS(Int)= 0.00066426 Iteration 2 RMS(Cart)= 0.00095240 RMS(Int)= 0.00013973 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00013973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59251 0.01175 0.00000 0.00825 0.00814 2.60065 R2 2.04684 -0.00538 0.00000 -0.00200 -0.00200 2.04484 R3 2.04431 -0.00882 0.00000 -0.00764 -0.00764 2.03667 R4 2.64119 -0.00967 0.00000 -0.00071 -0.00081 2.64037 R5 2.04431 -0.00533 0.00000 -0.00612 -0.00612 2.03819 R6 6.23166 -0.00801 0.00000 0.12154 0.12159 6.35325 R7 2.04955 -0.00615 0.00000 -0.00264 -0.00264 2.04690 R8 2.04209 -0.00773 0.00000 -0.00691 -0.00691 2.03518 R9 2.64119 -0.00967 0.00000 -0.00071 -0.00081 2.64037 R10 2.04209 -0.00773 0.00000 -0.00691 -0.00691 2.03518 R11 2.04955 -0.00615 0.00000 -0.00264 -0.00264 2.04690 R12 2.59251 0.01175 0.00000 0.00825 0.00814 2.60065 R13 2.04431 -0.00533 0.00000 -0.00612 -0.00612 2.03819 R14 2.04431 -0.00882 0.00000 -0.00764 -0.00764 2.03667 R15 2.04684 -0.00538 0.00000 -0.00200 -0.00200 2.04484 R16 7.44097 -0.03197 0.00000 0.20577 0.20587 7.64684 A1 2.02803 0.00611 0.00000 0.02150 0.02152 2.04955 A2 2.21147 -0.00887 0.00000 -0.01007 -0.01019 2.20128 A3 2.00257 0.00388 0.00000 -0.00261 -0.00294 1.99962 A4 2.18502 0.01384 0.00000 0.02256 0.02236 2.20738 A5 2.05210 -0.00739 0.00000 -0.00816 -0.00822 2.04388 A6 2.04231 -0.00664 0.00000 -0.01230 -0.01235 2.02995 A7 1.00871 -0.00595 0.00000 0.00531 0.00540 1.01411 A8 2.01295 0.00785 0.00000 0.02407 0.02443 2.03738 A9 2.20454 -0.00929 0.00000 -0.01438 -0.01446 2.19009 A10 2.37230 0.00316 0.00000 -0.01431 -0.01458 2.35772 A11 1.72326 -0.00608 0.00000 -0.00810 -0.00823 1.71503 A12 1.98374 0.00355 0.00000 -0.00158 -0.00196 1.98177 A13 1.00871 -0.00595 0.00000 0.00531 0.00540 1.01411 A14 1.72326 -0.00608 0.00000 -0.00810 -0.00823 1.71503 A15 2.37230 0.00316 0.00000 -0.01431 -0.01458 2.35772 A16 2.20454 -0.00929 0.00000 -0.01438 -0.01446 2.19009 A17 2.01295 0.00785 0.00000 0.02407 0.02443 2.03738 A18 1.98374 0.00355 0.00000 -0.00158 -0.00196 1.98177 A19 2.18502 0.01384 0.00000 0.02256 0.02236 2.20738 A20 2.04231 -0.00664 0.00000 -0.01230 -0.01235 2.02995 A21 2.05210 -0.00739 0.00000 -0.00816 -0.00822 2.04388 A22 2.21147 -0.00887 0.00000 -0.01007 -0.01019 2.20128 A23 2.02803 0.00611 0.00000 0.02150 0.02152 2.04955 A24 2.00257 0.00388 0.00000 -0.00261 -0.00294 1.99962 A25 0.85557 -0.00374 0.00000 -0.00948 -0.00945 0.84611 A26 2.40417 -0.00136 0.00000 -0.01031 -0.01029 2.39388 A27 1.72441 -0.00352 0.00000 -0.00400 -0.00414 1.72027 A28 0.85557 -0.00374 0.00000 -0.00948 -0.00945 0.84611 A29 1.72441 -0.00352 0.00000 -0.00400 -0.00414 1.72027 A30 2.40417 -0.00136 0.00000 -0.01031 -0.01029 2.39388 D1 -2.89789 -0.00765 0.00000 0.00600 0.00585 -2.89204 D2 0.33991 -0.00472 0.00000 -0.01992 -0.02006 0.31986 D3 -0.07833 -0.00239 0.00000 0.03980 0.03983 -0.03850 D4 -3.12371 0.00055 0.00000 0.01387 0.01392 -3.10979 D5 -1.23115 0.00987 0.00000 -0.04122 -0.04108 -1.27223 D6 2.78520 0.00999 0.00000 -0.01451 -0.01442 2.77078 D7 0.09716 0.00307 0.00000 -0.03652 -0.03656 0.06060 D8 1.81472 0.00690 0.00000 -0.01524 -0.01517 1.79955 D9 -0.45211 0.00703 0.00000 0.01148 0.01149 -0.44062 D10 -3.14016 0.00010 0.00000 -0.01054 -0.01064 3.13238 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.91313 -0.00545 0.00000 -0.01358 -0.01358 -0.92671 D13 1.49424 -0.00446 0.00000 -0.05023 -0.04999 1.44425 D14 -1.49424 0.00446 0.00000 0.05023 0.04999 -1.44425 D15 0.73422 -0.00099 0.00000 0.03665 0.03641 0.77064 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.91313 0.00545 0.00000 0.01358 0.01358 0.92671 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.73422 0.00099 0.00000 -0.03665 -0.03641 -0.77064 D20 1.23115 -0.00987 0.00000 0.04122 0.04108 1.27223 D21 -1.81472 -0.00690 0.00000 0.01524 0.01517 -1.79955 D22 -0.09716 -0.00307 0.00000 0.03652 0.03656 -0.06060 D23 3.14016 -0.00010 0.00000 0.01054 0.01064 -3.13238 D24 -2.78520 -0.00999 0.00000 0.01451 0.01442 -2.77078 D25 0.45211 -0.00703 0.00000 -0.01148 -0.01149 0.44062 D26 0.07833 0.00239 0.00000 -0.03980 -0.03983 0.03850 D27 2.89789 0.00765 0.00000 -0.00600 -0.00585 2.89204 D28 3.12371 -0.00055 0.00000 -0.01387 -0.01392 3.10979 D29 -0.33991 0.00472 0.00000 0.01992 0.02006 -0.31986 D30 1.08656 -0.00185 0.00000 0.03421 0.03426 1.12081 D31 -1.95883 0.00109 0.00000 0.00829 0.00835 -1.95048 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.84103 0.00705 0.00000 0.00502 0.00502 0.84605 D34 -1.65748 0.00774 0.00000 0.03694 0.03679 -1.62069 D35 1.65748 -0.00774 0.00000 -0.03694 -0.03679 1.62069 D36 -0.64308 -0.00069 0.00000 -0.03192 -0.03177 -0.67485 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.84103 -0.00705 0.00000 -0.00502 -0.00502 -0.84605 D39 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.64308 0.00069 0.00000 0.03192 0.03177 0.67485 D41 -1.08656 0.00185 0.00000 -0.03421 -0.03426 -1.12081 D42 1.95883 -0.00109 0.00000 -0.00829 -0.00835 1.95048 Item Value Threshold Converged? Maximum Force 0.031968 0.000450 NO RMS Force 0.007160 0.000300 NO Maximum Displacement 0.087770 0.001800 NO RMS Displacement 0.036989 0.001200 NO Predicted change in Energy= 5.854406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.435811 -0.401200 0.837168 2 6 0 0.388115 0.383336 1.966843 3 6 0 1.464984 1.039719 2.568303 4 6 0 1.086160 -2.295385 2.759552 5 6 0 2.163028 -1.639003 3.361013 6 6 0 2.115333 -0.854466 4.490687 7 1 0 -0.504120 -0.645854 0.360114 8 1 0 -0.559630 0.453276 2.476930 9 1 0 3.110773 -1.708942 2.850925 10 1 0 1.243104 -0.660842 5.093429 11 1 0 3.055263 -0.609812 4.967741 12 1 0 1.308039 -0.594824 0.234426 13 1 0 1.226819 1.877004 3.212894 14 1 0 2.473990 1.059592 2.192296 15 1 0 0.077153 -2.315258 3.135559 16 1 0 1.324324 -3.132670 2.114961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376204 0.000000 3 C 2.476343 1.397225 0.000000 4 C 2.776049 2.879445 3.361994 0.000000 5 C 3.299277 3.030492 2.879445 1.397225 0.000000 6 C 4.046535 3.299277 2.776049 2.476343 1.376204 7 H 1.082083 2.106393 3.405088 3.317716 4.135869 8 H 2.099965 1.078564 2.109816 3.216152 3.545715 9 H 3.594556 3.545715 3.216152 2.109816 1.078564 10 H 4.339919 3.405416 3.052442 2.853655 2.191877 11 H 4.895578 4.135869 3.317716 3.405088 2.106393 12 H 1.077761 2.191877 2.853655 3.052442 3.405416 13 H 3.385260 2.118280 1.083174 4.199302 3.641528 14 H 2.850344 2.204319 1.076973 3.674741 2.957196 15 H 3.012450 2.957196 3.674741 1.076973 2.204319 16 H 3.143746 3.641528 4.199302 1.083174 2.118280 6 7 8 9 10 6 C 0.000000 7 H 4.895578 0.000000 8 H 3.594556 2.385807 0.000000 9 H 2.099965 4.516829 4.276320 0.000000 10 H 1.077761 5.045521 3.367073 3.100891 0.000000 11 H 1.082083 5.822433 4.516829 2.385807 1.817229 12 H 4.339919 1.817229 3.100891 3.367073 4.859886 13 H 3.143746 4.183218 2.400009 4.066856 3.158693 14 H 3.012450 3.890318 3.106684 2.916173 3.590480 15 H 2.850344 3.290575 2.916173 3.106684 2.815988 16 H 3.385260 3.550627 4.066856 2.400009 3.871409 11 12 13 14 15 11 H 0.000000 12 H 5.045521 0.000000 13 H 3.550627 3.871409 0.000000 14 H 3.290575 2.815988 1.806992 0.000000 15 H 3.890318 3.590480 4.347732 4.245490 0.000000 16 H 4.183218 3.158693 5.129503 4.347732 1.806992 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839761 0.226633 -1.826760 2 6 0 -0.887456 1.011169 -0.697085 3 6 0 0.189412 1.667552 -0.095624 4 6 0 -0.189412 -1.667552 0.095624 5 6 0 0.887456 -1.011169 0.697085 6 6 0 0.839761 -0.226633 1.826760 7 1 0 -1.779691 -0.018021 -2.303813 8 1 0 -1.835201 1.081109 -0.186998 9 1 0 1.835201 -1.081109 0.186998 10 1 0 -0.032467 -0.033009 2.429502 11 1 0 1.779691 0.018021 2.303813 12 1 0 0.032467 0.033009 -2.429502 13 1 0 -0.048753 2.504837 0.548967 14 1 0 1.198418 1.687425 -0.471632 15 1 0 -1.198418 -1.687425 0.471632 16 1 0 0.048753 -2.504837 -0.548967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6116587 2.6651245 1.9128354 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 215.2110401047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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= 4895620. SCF Done: E(RHF) = -231.547229768 A.U. after 10 cycles Convg = 0.9025D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003578833 -0.015680891 0.018507771 2 6 0.025851424 0.014571862 -0.001238461 3 6 -0.013412112 0.001585779 0.011692959 4 6 0.013412112 -0.001585779 -0.011692959 5 6 -0.025851424 -0.014571862 0.001238461 6 6 0.003578833 0.015680891 -0.018507771 7 1 0.005457881 -0.009167708 0.006091663 8 1 -0.000173705 0.006689517 -0.006439149 9 1 0.000173705 -0.006689517 0.006439149 10 1 -0.000205545 -0.007650045 -0.007544858 11 1 -0.005457881 0.009167708 -0.006091663 12 1 0.000205545 0.007650045 0.007544858 13 1 0.003202678 -0.010135165 0.004300365 14 1 -0.006882642 -0.005194899 -0.005857693 15 1 0.006882642 0.005194899 0.005857693 16 1 -0.003202678 0.010135165 -0.004300365 ------------------------------------------------------------------- Cartesian Forces: Max 0.025851424 RMS 0.009990304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032998422 RMS 0.006191305 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 4 5 6 7 Eigenvalues --- -0.00001 0.00497 0.01035 0.01655 0.01969 Eigenvalues --- 0.02008 0.02254 0.02301 0.02460 0.02535 Eigenvalues --- 0.02854 0.03015 0.03544 0.03632 0.05945 Eigenvalues --- 0.06518 0.09325 0.09906 0.10437 0.10733 Eigenvalues --- 0.11639 0.12306 0.13155 0.13859 0.15961 Eigenvalues --- 0.16003 0.17192 0.22870 0.34259 0.34444 Eigenvalues --- 0.34444 0.34444 0.34450 0.34451 0.34451 Eigenvalues --- 0.34545 0.34618 0.35176 0.43054 0.45906 Eigenvalues --- 0.48345 0.483451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00728 -0.00173 0.00214 0.00171 0.00024 R6 R7 R8 R9 R10 1 0.18965 -0.00242 0.00248 0.00171 0.00248 R11 R12 R13 R14 R15 1 -0.00242 -0.00728 0.00024 0.00214 -0.00173 R16 A1 A2 A3 A4 1 0.78347 0.01959 0.00407 0.00000 0.00837 A5 A6 A7 A8 A9 1 0.00145 -0.00302 0.03853 0.02295 0.00262 A10 A11 A12 A13 A14 1 -0.06811 -0.00951 -0.00174 0.03853 -0.00951 A15 A16 A17 A18 A19 1 -0.06811 0.00262 0.02295 -0.00174 0.00837 A20 A21 A22 A23 A24 1 -0.00302 0.00145 0.00407 0.01959 0.00000 A25 A26 A27 A28 A29 1 -0.05064 -0.02965 0.00751 -0.05064 0.00751 A30 D1 D2 D3 D4 1 -0.02965 0.06558 -0.05525 0.16769 0.04686 D5 D6 D7 D8 D9 1 -0.19433 -0.11017 -0.17640 -0.07420 0.00997 D10 D11 D12 D13 D14 1 -0.05626 0.00000 -0.00146 -0.10442 0.10442 D15 D16 D17 D18 D19 1 0.10296 0.00000 0.00146 0.00000 -0.10296 D20 D21 D22 D23 D24 1 0.19433 0.07420 0.17640 0.05626 0.11017 D25 D26 D27 D28 D29 1 -0.00997 -0.16769 -0.06558 -0.04686 0.05525 D30 D31 D32 D33 D34 1 0.11597 -0.00486 0.00000 -0.02757 0.00517 D35 D36 D37 D38 D39 1 -0.00517 -0.03274 0.00000 0.02757 0.00000 D40 D41 D42 1 0.03274 -0.11597 0.00486 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03651 -0.00728 -0.03565 -0.00001 2 R2 0.00119 -0.00173 0.00000 0.00497 3 R3 0.00034 0.00214 0.00000 0.01035 4 R4 -0.03718 0.00171 -0.02224 0.01655 5 R5 -0.00101 0.00024 0.00000 0.01969 6 R6 0.63913 0.18965 0.00216 0.02008 7 R7 -0.00281 -0.00242 0.00652 0.02254 8 R8 -0.00278 0.00248 0.00000 0.02301 9 R9 -0.03718 0.00171 -0.00411 0.02460 10 R10 -0.00278 0.00248 0.00000 0.02535 11 R11 -0.00281 -0.00242 0.00337 0.02854 12 R12 0.03651 -0.00728 0.00000 0.03015 13 R13 -0.00101 0.00024 0.00408 0.03544 14 R14 0.00034 0.00214 0.00000 0.03632 15 R15 0.00119 -0.00173 -0.01699 0.05945 16 R16 -0.65045 0.78347 0.00000 0.06518 17 A1 -0.00295 0.01959 -0.00451 0.09325 18 A2 -0.00011 0.00407 0.00000 0.09906 19 A3 -0.01052 0.00000 0.00000 0.10437 20 A4 0.01309 0.00837 -0.00656 0.10733 21 A5 -0.00905 0.00145 0.00000 0.11639 22 A6 -0.00429 -0.00302 -0.00719 0.12306 23 A7 -0.09377 0.03853 -0.01432 0.13155 24 A8 0.00883 0.02295 0.00000 0.13859 25 A9 0.00614 0.00262 0.00000 0.15961 26 A10 0.02691 -0.06811 -0.00067 0.16003 27 A11 -0.00309 -0.00951 0.00000 0.17192 28 A12 0.01209 -0.00174 0.02006 0.22870 29 A13 -0.09377 0.03853 -0.01203 0.34259 30 A14 -0.00309 -0.00951 -0.00212 0.34444 31 A15 0.02691 -0.06811 0.00000 0.34444 32 A16 0.00614 0.00262 0.00000 0.34444 33 A17 0.00883 0.02295 0.00018 0.34450 34 A18 0.01209 -0.00174 0.00000 0.34451 35 A19 0.01309 0.00837 0.00000 0.34451 36 A20 -0.00429 -0.00302 0.00250 0.34545 37 A21 -0.00905 0.00145 0.00000 0.34618 38 A22 -0.00011 0.00407 -0.01044 0.35176 39 A23 -0.00295 0.01959 -0.00145 0.43054 40 A24 -0.01052 0.00000 0.01540 0.45906 41 A25 0.07337 -0.05064 0.00000 0.48345 42 A26 -0.01632 -0.02965 0.00000 0.48345 43 A27 -0.00118 0.00751 0.000001000.00000 44 A28 0.07337 -0.05064 0.000001000.00000 45 A29 -0.00118 0.00751 0.000001000.00000 46 A30 -0.01632 -0.02965 0.000001000.00000 47 D1 0.04955 0.06558 0.000001000.00000 48 D2 0.05437 -0.05525 0.000001000.00000 49 D3 -0.01066 0.16769 0.000001000.00000 50 D4 -0.00585 0.04686 0.000001000.00000 51 D5 0.08620 -0.19433 0.000001000.00000 52 D6 0.07180 -0.11017 0.000001000.00000 53 D7 -0.00628 -0.17640 0.000001000.00000 54 D8 0.08124 -0.07420 0.000001000.00000 55 D9 0.06684 0.00997 0.000001000.00000 56 D10 -0.01124 -0.05626 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03630 -0.00146 0.000001000.00000 59 D13 0.08757 -0.10442 0.000001000.00000 60 D14 -0.08757 0.10442 0.000001000.00000 61 D15 -0.05127 0.10296 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03630 0.00146 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05127 -0.10296 0.000001000.00000 66 D20 -0.08620 0.19433 0.000001000.00000 67 D21 -0.08124 0.07420 0.000001000.00000 68 D22 0.00628 0.17640 0.000001000.00000 69 D23 0.01124 0.05626 0.000001000.00000 70 D24 -0.07180 0.11017 0.000001000.00000 71 D25 -0.06684 -0.00997 0.000001000.00000 72 D26 0.01066 -0.16769 0.000001000.00000 73 D27 -0.04955 -0.06558 0.000001000.00000 74 D28 0.00585 -0.04686 0.000001000.00000 75 D29 -0.05437 0.05525 0.000001000.00000 76 D30 0.07415 0.11597 0.000001000.00000 77 D31 0.07896 -0.00486 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04169 -0.02757 0.000001000.00000 80 D34 0.09266 0.00517 0.000001000.00000 81 D35 -0.09266 -0.00517 0.000001000.00000 82 D36 -0.05097 -0.03274 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04169 0.02757 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05097 0.03274 0.000001000.00000 87 D41 -0.07415 -0.11597 0.000001000.00000 88 D42 -0.07896 0.00486 0.000001000.00000 RFO step: Lambda0=3.565156233D-02 Lambda=-2.29370013D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.251 Iteration 1 RMS(Cart)= 0.02731587 RMS(Int)= 0.00080719 Iteration 2 RMS(Cart)= 0.00053344 RMS(Int)= 0.00038877 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00038877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60065 0.00684 0.00000 -0.00244 -0.00262 2.59803 R2 2.04484 -0.00535 0.00000 -0.00728 -0.00728 2.03756 R3 2.03667 -0.00543 0.00000 -0.00088 -0.00088 2.03580 R4 2.64037 -0.00990 0.00000 -0.01146 -0.01178 2.62859 R5 2.03819 -0.00246 0.00000 0.00168 0.00168 2.03987 R6 6.35325 -0.00967 0.00000 0.03692 0.03714 6.39039 R7 2.04690 -0.00598 0.00000 -0.00796 -0.00796 2.03894 R8 2.03518 -0.00450 0.00000 0.00006 0.00006 2.03524 R9 2.64037 -0.00990 0.00000 -0.01146 -0.01178 2.62859 R10 2.03518 -0.00450 0.00000 0.00006 0.00006 2.03524 R11 2.04690 -0.00598 0.00000 -0.00796 -0.00796 2.03894 R12 2.60065 0.00684 0.00000 -0.00244 -0.00262 2.59803 R13 2.03819 -0.00246 0.00000 0.00168 0.00168 2.03987 R14 2.03667 -0.00543 0.00000 -0.00088 -0.00088 2.03580 R15 2.04484 -0.00535 0.00000 -0.00728 -0.00728 2.03756 R16 7.64684 -0.03300 0.00000 0.16833 0.16849 7.81533 A1 2.04955 0.00364 0.00000 0.01873 0.01857 2.06812 A2 2.20128 -0.00748 0.00000 -0.01789 -0.01829 2.18299 A3 1.99962 0.00465 0.00000 0.01318 0.01236 2.01199 A4 2.20738 0.00960 0.00000 0.00720 0.00682 2.21420 A5 2.04388 -0.00570 0.00000 -0.00480 -0.00497 2.03891 A6 2.02995 -0.00402 0.00000 -0.00003 -0.00021 2.02975 A7 1.01411 -0.00402 0.00000 0.00521 0.00546 1.01958 A8 2.03738 0.00527 0.00000 0.02837 0.02903 2.06641 A9 2.19009 -0.00765 0.00000 -0.01753 -0.01785 2.17223 A10 2.35772 0.00132 0.00000 -0.03357 -0.03407 2.32365 A11 1.71503 -0.00544 0.00000 -0.01940 -0.01989 1.69513 A12 1.98177 0.00424 0.00000 0.00957 0.00809 1.98986 A13 1.01411 -0.00402 0.00000 0.00521 0.00546 1.01958 A14 1.71503 -0.00544 0.00000 -0.01940 -0.01989 1.69513 A15 2.35772 0.00132 0.00000 -0.03357 -0.03407 2.32365 A16 2.19009 -0.00765 0.00000 -0.01753 -0.01785 2.17223 A17 2.03738 0.00527 0.00000 0.02837 0.02903 2.06641 A18 1.98177 0.00424 0.00000 0.00957 0.00809 1.98986 A19 2.20738 0.00960 0.00000 0.00720 0.00682 2.21420 A20 2.02995 -0.00402 0.00000 -0.00003 -0.00021 2.02975 A21 2.04388 -0.00570 0.00000 -0.00480 -0.00497 2.03891 A22 2.20128 -0.00748 0.00000 -0.01789 -0.01829 2.18299 A23 2.04955 0.00364 0.00000 0.01873 0.01857 2.06812 A24 1.99962 0.00465 0.00000 0.01318 0.01236 2.01199 A25 0.84611 -0.00169 0.00000 -0.01580 -0.01580 0.83031 A26 2.39388 -0.00225 0.00000 -0.02561 -0.02539 2.36850 A27 1.72027 -0.00364 0.00000 -0.01156 -0.01198 1.70829 A28 0.84611 -0.00169 0.00000 -0.01580 -0.01580 0.83031 A29 1.72027 -0.00364 0.00000 -0.01156 -0.01198 1.70829 A30 2.39388 -0.00225 0.00000 -0.02561 -0.02539 2.36850 D1 -2.89204 -0.00693 0.00000 -0.01243 -0.01289 -2.90493 D2 0.31986 -0.00459 0.00000 -0.05449 -0.05478 0.26508 D3 -0.03850 -0.00255 0.00000 0.05058 0.05049 0.01199 D4 -3.10979 -0.00020 0.00000 0.00852 0.00860 -3.10119 D5 -1.27223 0.00804 0.00000 -0.05043 -0.05046 -1.32269 D6 2.77078 0.00916 0.00000 -0.00013 0.00018 2.77096 D7 0.06060 0.00269 0.00000 -0.06014 -0.06036 0.00024 D8 1.79955 0.00564 0.00000 -0.00883 -0.00893 1.79062 D9 -0.44062 0.00676 0.00000 0.04146 0.04170 -0.39892 D10 3.13238 0.00030 0.00000 -0.01855 -0.01883 3.11355 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.92671 -0.00449 0.00000 -0.00975 -0.00988 -0.93659 D13 1.44425 -0.00351 0.00000 -0.06425 -0.06359 1.38066 D14 -1.44425 0.00351 0.00000 0.06425 0.06359 -1.38066 D15 0.77064 -0.00098 0.00000 0.05450 0.05370 0.82434 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.92671 0.00449 0.00000 0.00975 0.00988 0.93659 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.77064 0.00098 0.00000 -0.05450 -0.05370 -0.82434 D20 1.27223 -0.00804 0.00000 0.05043 0.05046 1.32269 D21 -1.79955 -0.00564 0.00000 0.00883 0.00893 -1.79062 D22 -0.06060 -0.00269 0.00000 0.06014 0.06036 -0.00024 D23 -3.13238 -0.00030 0.00000 0.01855 0.01883 -3.11355 D24 -2.77078 -0.00916 0.00000 0.00013 -0.00018 -2.77096 D25 0.44062 -0.00676 0.00000 -0.04146 -0.04170 0.39892 D26 0.03850 0.00255 0.00000 -0.05058 -0.05049 -0.01199 D27 2.89204 0.00693 0.00000 0.01243 0.01289 2.90493 D28 3.10979 0.00020 0.00000 -0.00852 -0.00860 3.10119 D29 -0.31986 0.00459 0.00000 0.05449 0.05478 -0.26508 D30 1.12081 -0.00142 0.00000 0.03425 0.03414 1.15495 D31 -1.95048 0.00092 0.00000 -0.00781 -0.00775 -1.95823 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.84605 0.00610 0.00000 0.00473 0.00461 0.85066 D34 -1.62069 0.00657 0.00000 0.03902 0.03864 -1.58205 D35 1.62069 -0.00657 0.00000 -0.03902 -0.03864 1.58205 D36 -0.67485 -0.00046 0.00000 -0.03428 -0.03403 -0.70888 D37 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 -0.84605 -0.00610 0.00000 -0.00473 -0.00461 -0.85066 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.67485 0.00046 0.00000 0.03428 0.03403 0.70888 D41 -1.12081 0.00142 0.00000 -0.03425 -0.03414 -1.15495 D42 1.95048 -0.00092 0.00000 0.00781 0.00775 1.95823 Item Value Threshold Converged? Maximum Force 0.032998 0.000450 NO RMS Force 0.006191 0.000300 NO Maximum Displacement 0.072573 0.001800 NO RMS Displacement 0.027377 0.001200 NO Predicted change in Energy= 3.618714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420231 -0.371800 0.798764 2 6 0 0.385116 0.383666 1.946876 3 6 0 1.452400 1.049208 2.540853 4 6 0 1.098743 -2.304875 2.787002 5 6 0 2.166028 -1.639332 3.380979 6 6 0 2.130912 -0.883866 4.529091 7 1 0 -0.513541 -0.644833 0.333891 8 1 0 -0.563619 0.449910 2.457500 9 1 0 3.114762 -1.705576 2.870355 10 1 0 1.250563 -0.699039 5.121875 11 1 0 3.064684 -0.610834 4.993964 12 1 0 1.300580 -0.556628 0.205980 13 1 0 1.237996 1.864966 3.213704 14 1 0 2.459205 1.049648 2.158393 15 1 0 0.091938 -2.305314 3.169463 16 1 0 1.313147 -3.120632 2.114151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374818 0.000000 3 C 2.473765 1.390989 0.000000 4 C 2.854864 2.905740 3.381647 0.000000 5 C 3.364859 3.053002 2.905740 1.390989 0.000000 6 C 4.135697 3.364859 2.854864 2.473765 1.374818 7 H 1.078231 2.113555 3.406667 3.372381 4.177782 8 H 2.096324 1.079455 2.104861 3.234325 3.559314 9 H 3.651157 3.559314 3.234325 2.104861 1.079455 10 H 4.414276 3.464371 3.123905 2.837850 2.180126 11 H 4.964874 4.177782 3.372381 3.406667 2.113555 12 H 1.077297 2.180126 2.837850 3.123905 3.464371 13 H 3.391725 2.127559 1.078962 4.193929 3.628957 14 H 2.833112 2.188634 1.077002 3.674075 2.968381 15 H 3.076762 2.968381 3.674075 1.077002 2.188634 16 H 3.175472 3.628957 4.193929 1.078962 2.127559 6 7 8 9 10 6 C 0.000000 7 H 4.964874 0.000000 8 H 3.651157 2.389704 0.000000 9 H 2.096324 4.552297 4.283347 0.000000 10 H 1.077297 5.102920 3.422022 3.091553 0.000000 11 H 1.078231 5.875469 4.552297 2.389704 1.820762 12 H 4.414276 1.820762 3.091553 3.422022 4.918212 13 H 3.175472 4.202415 2.412477 4.048322 3.196153 14 H 3.076762 3.877794 3.096227 2.920257 3.647047 15 H 2.833112 3.341298 2.920257 3.096227 2.781088 16 H 3.391725 3.554673 4.048322 2.412477 3.861922 11 12 13 14 15 11 H 0.000000 12 H 5.102920 0.000000 13 H 3.554673 3.861922 0.000000 14 H 3.341298 2.781088 1.808253 0.000000 15 H 3.877794 3.647047 4.325118 4.228710 0.000000 16 H 4.202415 3.196153 5.105963 4.325118 1.808253 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855341 0.256033 -1.865164 2 6 0 -0.890456 1.011499 -0.717051 3 6 0 0.176828 1.677041 -0.123075 4 6 0 -0.176828 -1.677041 0.123075 5 6 0 0.890456 -1.011499 0.717051 6 6 0 0.855341 -0.256033 1.865164 7 1 0 -1.789112 -0.016999 -2.330037 8 1 0 -1.839191 1.077743 -0.206427 9 1 0 1.839191 -1.077743 0.206427 10 1 0 -0.025009 -0.071205 2.457948 11 1 0 1.789112 0.016999 2.330037 12 1 0 0.025009 0.071205 -2.457948 13 1 0 -0.037576 2.492799 0.549777 14 1 0 1.183634 1.677481 -0.505535 15 1 0 -1.183634 -1.677481 0.505535 16 1 0 0.037576 -2.492799 -0.549777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6585810 2.5637730 1.8671117 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 214.2634681828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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= 4895620. SCF Done: E(RHF) = -231.543437880 A.U. after 11 cycles Convg = 0.1869D-08 -V/T = 2.0034 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002212863 -0.017919728 0.020875391 2 6 0.016192584 0.016842305 -0.001352584 3 6 -0.006107885 -0.001427162 0.011035506 4 6 0.006107885 0.001427162 -0.011035506 5 6 -0.016192584 -0.016842305 0.001352584 6 6 -0.002212863 0.017919728 -0.020875391 7 1 0.003723983 -0.007454250 0.004760514 8 1 0.000337907 0.005874121 -0.005777897 9 1 -0.000337907 -0.005874121 0.005777897 10 1 0.000557004 -0.007004187 -0.005632534 11 1 -0.003723983 0.007454250 -0.004760514 12 1 -0.000557004 0.007004187 0.005632534 13 1 0.001081804 -0.008098747 0.003863131 14 1 -0.006331545 -0.003422565 -0.005047300 15 1 0.006331545 0.003422565 0.005047300 16 1 -0.001081804 0.008098747 -0.003863131 ------------------------------------------------------------------- Cartesian Forces: Max 0.020875391 RMS 0.008828857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031692196 RMS 0.005430471 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 5 6 7 8 Eigenvalues --- 0.01935 0.00489 0.01066 -0.00289 0.02052 Eigenvalues --- 0.02208 0.02241 0.02298 0.02649 0.02726 Eigenvalues --- 0.02848 0.03054 0.03569 0.03745 0.06330 Eigenvalues --- 0.06361 0.09143 0.09631 0.10240 0.10818 Eigenvalues --- 0.11749 0.12327 0.13281 0.13961 0.15994 Eigenvalues --- 0.16024 0.17173 0.22851 0.34301 0.34444 Eigenvalues --- 0.34444 0.34444 0.34450 0.34451 0.34451 Eigenvalues --- 0.34543 0.34618 0.35094 0.43197 0.45862 Eigenvalues --- 0.48345 0.483451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00035 0.00002 -0.00017 -0.00490 0.00003 R6 R7 R8 R9 R10 1 0.61512 -0.00057 -0.00056 -0.00490 -0.00056 R11 R12 R13 R14 R15 1 -0.00057 -0.00035 0.00003 -0.00017 0.00002 R16 A1 A2 A3 A4 1 -0.39849 0.04644 0.01813 -0.03562 0.00746 A5 A6 A7 A8 A9 1 -0.00833 0.00028 -0.07416 0.02375 0.03387 A10 A11 A12 A13 A14 1 -0.03463 -0.02655 0.00252 -0.07416 -0.02655 A15 A16 A17 A18 A19 1 -0.03463 0.03387 0.02375 0.00252 0.00746 A20 A21 A22 A23 A24 1 0.00028 -0.00833 0.01813 0.04644 -0.03562 A25 A26 A27 A28 A29 1 0.06050 -0.06998 -0.04081 0.06050 -0.04081 A30 D1 D2 D3 D4 1 -0.06998 -0.04380 -0.01768 0.11175 0.13787 D5 D6 D7 D8 D9 1 0.03292 0.09985 -0.09716 0.00679 0.07372 D10 D11 D12 D13 D14 1 -0.12329 0.00000 0.08087 0.01233 -0.01233 D15 D16 D17 D18 D19 1 0.06854 0.00000 -0.08087 0.00000 -0.06854 D20 D21 D22 D23 D24 1 -0.03292 -0.00679 0.09716 0.12329 -0.09985 D25 D26 D27 D28 D29 1 -0.07372 -0.11175 0.04380 -0.13787 0.01768 D30 D31 D32 D33 D34 1 0.08609 0.11222 0.00000 -0.03428 0.20659 D35 D36 D37 D38 D39 1 -0.20659 -0.24087 0.00000 0.03428 0.00000 D40 D41 D42 1 0.24087 -0.08609 -0.11222 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.7994 Tangent TS vect // Eig F Eigenval 1 R1 0.03635 -0.00035 0.01203 0.01935 2 R2 0.00078 0.00002 0.00000 0.00489 3 R3 0.00018 -0.00017 0.00000 0.01066 4 R4 -0.03716 -0.00490 -0.03632 -0.00289 5 R5 -0.00104 0.00003 0.00000 0.02052 6 R6 0.64106 0.61512 -0.00969 0.02208 7 R7 -0.00327 -0.00057 -0.00152 0.02241 8 R8 -0.00292 -0.00056 0.00000 0.02298 9 R9 -0.03716 -0.00490 -0.00773 0.02649 10 R10 -0.00292 -0.00056 0.00000 0.02726 11 R11 -0.00327 -0.00057 0.00280 0.02848 12 R12 0.03635 -0.00035 0.00000 0.03054 13 R13 -0.00104 0.00003 0.00420 0.03569 14 R14 0.00018 -0.00017 0.00000 0.03745 15 R15 0.00078 0.00002 0.00000 0.06330 16 R16 -0.64493 -0.39849 -0.01234 0.06361 17 A1 0.00011 0.04644 -0.00413 0.09143 18 A2 0.00036 0.01813 0.00000 0.09631 19 A3 -0.01050 -0.03562 0.00000 0.10240 20 A4 0.01459 0.00746 -0.00624 0.10818 21 A5 -0.01112 -0.00833 0.00000 0.11749 22 A6 -0.00354 0.00028 -0.00640 0.12327 23 A7 -0.09662 -0.07416 -0.01079 0.13281 24 A8 0.00692 0.02375 0.00000 0.13961 25 A9 0.00405 0.03387 0.00000 0.15994 26 A10 0.02994 -0.03463 -0.00067 0.16024 27 A11 -0.00479 -0.02655 0.00000 0.17173 28 A12 0.01334 0.00252 0.01571 0.22851 29 A13 -0.09662 -0.07416 -0.00862 0.34301 30 A14 -0.00479 -0.02655 -0.00167 0.34444 31 A15 0.02994 -0.03463 0.00000 0.34444 32 A16 0.00405 0.03387 0.00000 0.34444 33 A17 0.00692 0.02375 0.00014 0.34450 34 A18 0.01334 0.00252 0.00000 0.34451 35 A19 0.01459 0.00746 0.00000 0.34451 36 A20 -0.00354 0.00028 0.00225 0.34543 37 A21 -0.01112 -0.00833 0.00000 0.34618 38 A22 0.00036 0.01813 -0.00940 0.35094 39 A23 0.00011 0.04644 0.00108 0.43197 40 A24 -0.01050 -0.03562 0.01284 0.45862 41 A25 0.07371 0.06050 0.00000 0.48345 42 A26 -0.02017 -0.06998 0.00000 0.48345 43 A27 -0.00107 -0.04081 0.000001000.00000 44 A28 0.07371 0.06050 0.000001000.00000 45 A29 -0.00107 -0.04081 0.000001000.00000 46 A30 -0.02017 -0.06998 0.000001000.00000 47 D1 0.04928 -0.04380 0.000001000.00000 48 D2 0.05238 -0.01768 0.000001000.00000 49 D3 -0.00739 0.11175 0.000001000.00000 50 D4 -0.00429 0.13787 0.000001000.00000 51 D5 0.08567 0.03292 0.000001000.00000 52 D6 0.07427 0.09985 0.000001000.00000 53 D7 -0.00800 -0.09716 0.000001000.00000 54 D8 0.08248 0.00679 0.000001000.00000 55 D9 0.07108 0.07372 0.000001000.00000 56 D10 -0.01119 -0.12329 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03682 0.08087 0.000001000.00000 59 D13 0.08413 0.01233 0.000001000.00000 60 D14 -0.08413 -0.01233 0.000001000.00000 61 D15 -0.04731 0.06854 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03682 -0.08087 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04731 -0.06854 0.000001000.00000 66 D20 -0.08567 -0.03292 0.000001000.00000 67 D21 -0.08248 -0.00679 0.000001000.00000 68 D22 0.00800 0.09716 0.000001000.00000 69 D23 0.01119 0.12329 0.000001000.00000 70 D24 -0.07427 -0.09985 0.000001000.00000 71 D25 -0.07108 -0.07372 0.000001000.00000 72 D26 0.00739 -0.11175 0.000001000.00000 73 D27 -0.04928 0.04380 0.000001000.00000 74 D28 0.00429 -0.13787 0.000001000.00000 75 D29 -0.05238 0.01768 0.000001000.00000 76 D30 0.07781 0.08609 0.000001000.00000 77 D31 0.08091 0.11222 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04383 -0.03428 0.000001000.00000 80 D34 0.09518 0.20659 0.000001000.00000 81 D35 -0.09518 -0.20659 0.000001000.00000 82 D36 -0.05134 -0.24087 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04383 0.03428 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05134 0.24087 0.000001000.00000 87 D41 -0.07781 -0.08609 0.000001000.00000 88 D42 -0.08091 -0.11222 0.000001000.00000 RFO step: Lambda0=2.510936928D-02 Lambda=-4.14222197D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.130 Iteration 1 RMS(Cart)= 0.02823169 RMS(Int)= 0.00120023 Iteration 2 RMS(Cart)= 0.00159319 RMS(Int)= 0.00028387 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00028387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59803 0.00671 0.00000 0.00109 0.00094 2.59896 R2 2.03756 -0.00339 0.00000 -0.00208 -0.00208 2.03548 R3 2.03580 -0.00476 0.00000 -0.00089 -0.00089 2.03490 R4 2.62859 -0.00701 0.00000 -0.00247 -0.00262 2.62597 R5 2.03987 -0.00267 0.00000 0.00033 0.00033 2.04020 R6 6.39039 -0.00777 0.00000 -0.21074 -0.21061 6.17978 R7 2.03894 -0.00393 0.00000 -0.00199 -0.00199 2.03695 R8 2.03524 -0.00413 0.00000 -0.00051 -0.00051 2.03473 R9 2.62859 -0.00701 0.00000 -0.00247 -0.00262 2.62597 R10 2.03524 -0.00413 0.00000 -0.00051 -0.00051 2.03473 R11 2.03894 -0.00393 0.00000 -0.00199 -0.00199 2.03695 R12 2.59803 0.00671 0.00000 0.00109 0.00094 2.59896 R13 2.03987 -0.00267 0.00000 0.00033 0.00033 2.04020 R14 2.03580 -0.00476 0.00000 -0.00089 -0.00089 2.03490 R15 2.03756 -0.00339 0.00000 -0.00208 -0.00208 2.03548 R16 7.81533 -0.03169 0.00000 0.01548 0.01557 7.83091 A1 2.06812 0.00235 0.00000 -0.01183 -0.01152 2.05660 A2 2.18299 -0.00565 0.00000 -0.01193 -0.01218 2.17081 A3 2.01199 0.00371 0.00000 0.01475 0.01366 2.02565 A4 2.21420 0.00749 0.00000 -0.00089 -0.00101 2.21319 A5 2.03891 -0.00440 0.00000 0.00060 0.00066 2.03957 A6 2.02975 -0.00316 0.00000 0.00022 0.00027 2.03002 A7 1.01958 -0.00355 0.00000 0.01583 0.01582 1.03540 A8 2.06641 0.00368 0.00000 -0.00315 -0.00347 2.06294 A9 2.17223 -0.00593 0.00000 -0.01643 -0.01688 2.15535 A10 2.32365 0.00134 0.00000 0.01426 0.01429 2.33794 A11 1.69513 -0.00440 0.00000 0.00390 0.00409 1.69923 A12 1.98986 0.00359 0.00000 0.00271 0.00214 1.99201 A13 1.01958 -0.00355 0.00000 0.01583 0.01582 1.03540 A14 1.69513 -0.00440 0.00000 0.00390 0.00409 1.69923 A15 2.32365 0.00134 0.00000 0.01426 0.01429 2.33794 A16 2.17223 -0.00593 0.00000 -0.01643 -0.01688 2.15535 A17 2.06641 0.00368 0.00000 -0.00315 -0.00347 2.06294 A18 1.98986 0.00359 0.00000 0.00271 0.00214 1.99201 A19 2.21420 0.00749 0.00000 -0.00089 -0.00101 2.21319 A20 2.02975 -0.00316 0.00000 0.00022 0.00027 2.03002 A21 2.03891 -0.00440 0.00000 0.00060 0.00066 2.03957 A22 2.18299 -0.00565 0.00000 -0.01193 -0.01218 2.17081 A23 2.06812 0.00235 0.00000 -0.01183 -0.01152 2.05660 A24 2.01199 0.00371 0.00000 0.01475 0.01366 2.02565 A25 0.83031 -0.00064 0.00000 -0.01299 -0.01278 0.81753 A26 2.36850 -0.00202 0.00000 0.01914 0.01855 2.38705 A27 1.70829 -0.00283 0.00000 0.00703 0.00650 1.71479 A28 0.83031 -0.00064 0.00000 -0.01299 -0.01278 0.81753 A29 1.70829 -0.00283 0.00000 0.00703 0.00650 1.71479 A30 2.36850 -0.00202 0.00000 0.01914 0.01855 2.38705 D1 -2.90493 -0.00636 0.00000 -0.00281 -0.00307 -2.90799 D2 0.26508 -0.00337 0.00000 0.00041 0.00022 0.26530 D3 0.01199 -0.00352 0.00000 -0.05068 -0.05056 -0.03857 D4 -3.10119 -0.00053 0.00000 -0.04746 -0.04727 3.13473 D5 -1.32269 0.00820 0.00000 0.01291 0.01311 -1.30958 D6 2.77096 0.00877 0.00000 -0.00888 -0.00871 2.76225 D7 0.00024 0.00351 0.00000 0.04553 0.04536 0.04560 D8 1.79062 0.00521 0.00000 0.00971 0.00984 1.80045 D9 -0.39892 0.00577 0.00000 -0.01208 -0.01198 -0.41090 D10 3.11355 0.00052 0.00000 0.04233 0.04209 -3.12755 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.93659 -0.00317 0.00000 -0.02721 -0.02729 -0.96388 D13 1.38066 -0.00174 0.00000 -0.00234 -0.00230 1.37836 D14 -1.38066 0.00174 0.00000 0.00234 0.00230 -1.37836 D15 0.82434 -0.00143 0.00000 -0.02487 -0.02499 0.79935 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.93659 0.00317 0.00000 0.02721 0.02729 0.96388 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.82434 0.00143 0.00000 0.02487 0.02499 -0.79935 D20 1.32269 -0.00820 0.00000 -0.01291 -0.01311 1.30958 D21 -1.79062 -0.00521 0.00000 -0.00971 -0.00984 -1.80045 D22 -0.00024 -0.00351 0.00000 -0.04553 -0.04536 -0.04560 D23 -3.11355 -0.00052 0.00000 -0.04233 -0.04209 3.12755 D24 -2.77096 -0.00877 0.00000 0.00888 0.00871 -2.76225 D25 0.39892 -0.00577 0.00000 0.01208 0.01198 0.41090 D26 -0.01199 0.00352 0.00000 0.05068 0.05056 0.03857 D27 2.90493 0.00636 0.00000 0.00281 0.00307 2.90799 D28 3.10119 0.00053 0.00000 0.04746 0.04727 -3.13473 D29 -0.26508 0.00337 0.00000 -0.00041 -0.00022 -0.26530 D30 1.15495 -0.00190 0.00000 -0.03764 -0.03773 1.11722 D31 -1.95823 0.00109 0.00000 -0.03442 -0.03444 -1.99267 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.85066 0.00491 0.00000 0.01743 0.01754 0.86820 D34 -1.58205 0.00521 0.00000 -0.05135 -0.05173 -1.63378 D35 1.58205 -0.00521 0.00000 0.05135 0.05173 1.63378 D36 -0.70888 -0.00030 0.00000 0.06878 0.06926 -0.63961 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.85066 -0.00491 0.00000 -0.01743 -0.01754 -0.86820 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.70888 0.00030 0.00000 -0.06878 -0.06926 0.63961 D41 -1.15495 0.00190 0.00000 0.03764 0.03773 -1.11722 D42 1.95823 -0.00109 0.00000 0.03442 0.03444 1.99267 Item Value Threshold Converged? Maximum Force 0.031692 0.000450 NO RMS Force 0.005430 0.000300 NO Maximum Displacement 0.103944 0.001800 NO RMS Displacement 0.029528 0.001200 NO Predicted change in Energy=-1.401175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416138 -0.392888 0.793305 2 6 0 0.380311 0.356589 1.945904 3 6 0 1.452576 0.994204 2.558021 4 6 0 1.098568 -2.249870 2.769834 5 6 0 2.170833 -1.612255 3.381951 6 6 0 2.135005 -0.862778 4.534550 7 1 0 -0.521652 -0.638907 0.324013 8 1 0 -0.573424 0.438158 2.445238 9 1 0 3.124567 -1.693824 2.882617 10 1 0 1.252163 -0.706412 5.130947 11 1 0 3.072795 -0.616759 5.003842 12 1 0 1.298980 -0.549254 0.196908 13 1 0 1.243879 1.814715 3.225173 14 1 0 2.450787 0.997939 2.154398 15 1 0 0.100356 -2.253606 3.173457 16 1 0 1.307264 -3.070381 2.102682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375313 0.000000 3 C 2.472337 1.389601 0.000000 4 C 2.796562 2.826372 3.270199 0.000000 5 C 3.356620 3.023995 2.826372 1.389601 0.000000 6 C 4.143937 3.356620 2.796562 2.472337 1.375313 7 H 1.077131 2.105963 3.399326 3.346992 4.189017 8 H 2.097321 1.079629 2.103944 3.182203 3.551418 9 H 3.659679 3.551418 3.182203 2.103944 1.079629 10 H 4.428586 3.469092 3.090665 2.825015 2.173360 11 H 4.983630 4.189017 3.346992 3.399326 2.105963 12 H 1.076824 2.173360 2.825015 3.090665 3.469092 13 H 3.387130 2.123302 1.077907 4.092591 3.553582 14 H 2.815453 2.177539 1.076732 3.571488 2.897995 15 H 3.037616 2.897995 3.571488 1.076732 2.177539 16 H 3.110875 3.553582 4.092591 1.077907 2.123302 6 7 8 9 10 6 C 0.000000 7 H 4.983630 0.000000 8 H 3.659679 2.379569 0.000000 9 H 2.097321 4.577578 4.290896 0.000000 10 H 1.076824 5.124217 3.443232 3.088020 0.000000 11 H 1.077131 5.900962 4.577578 2.379569 1.827264 12 H 4.428586 1.827264 3.088020 3.443232 4.936764 13 H 3.110875 4.189760 2.409522 3.995520 3.160400 14 H 3.037616 3.855512 3.089304 2.868775 3.633367 15 H 2.815453 3.333688 2.868775 3.089304 2.748133 16 H 3.387130 3.524297 3.995520 2.409522 3.842106 11 12 13 14 15 11 H 0.000000 12 H 5.124217 0.000000 13 H 3.524297 3.842106 0.000000 14 H 3.333688 2.748133 1.808400 0.000000 15 H 3.855512 3.633367 4.226293 4.139511 0.000000 16 H 4.189760 3.160400 5.012800 4.226293 1.808400 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859434 0.234945 -1.870623 2 6 0 -0.895261 0.984422 -0.718023 3 6 0 0.177004 1.622037 -0.105906 4 6 0 -0.177004 -1.622037 0.105906 5 6 0 0.895261 -0.984422 0.718023 6 6 0 0.859434 -0.234945 1.870623 7 1 0 -1.797224 -0.011074 -2.339915 8 1 0 -1.848996 1.065991 -0.218689 9 1 0 1.848996 -1.065991 0.218689 10 1 0 -0.023408 -0.078579 2.467020 11 1 0 1.797224 0.011074 2.339915 12 1 0 0.023408 0.078579 -2.467020 13 1 0 -0.031692 2.442548 0.561246 14 1 0 1.175216 1.625772 -0.509529 15 1 0 -1.175216 -1.625772 0.509529 16 1 0 0.031692 -2.442548 -0.561246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7960713 2.5978265 1.9069084 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 215.6225664432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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= 4895620. SCF Done: E(RHF) = -231.544654200 A.U. after 11 cycles Convg = 0.1961D-08 -V/T = 2.0032 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003062001 -0.013018226 0.023384725 2 6 0.014592264 0.017411591 -0.000130467 3 6 -0.005938568 0.003747576 0.008511074 4 6 0.005938568 -0.003747576 -0.008511074 5 6 -0.014592264 -0.017411591 0.000130467 6 6 -0.003062001 0.013018226 -0.023384725 7 1 0.003730516 -0.009371525 0.003344872 8 1 0.000701593 0.004730756 -0.005238423 9 1 -0.000701593 -0.004730756 0.005238423 10 1 0.000986311 -0.004487435 -0.005464073 11 1 -0.003730516 0.009371525 -0.003344872 12 1 -0.000986311 0.004487435 0.005464073 13 1 0.001238245 -0.007187053 0.004247956 14 1 -0.005256790 -0.003516918 -0.003272263 15 1 0.005256790 0.003516918 0.003272263 16 1 -0.001238245 0.007187053 -0.004247956 ------------------------------------------------------------------- Cartesian Forces: Max 0.023384725 RMS 0.008415540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033205819 RMS 0.005405611 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 5 6 7 8 9 Eigenvalues --- -0.00328 0.00493 0.01047 0.01905 0.01913 Eigenvalues --- 0.02168 0.02226 0.02299 0.02645 0.02710 Eigenvalues --- 0.02953 0.02969 0.03670 0.03763 0.06398 Eigenvalues --- 0.06859 0.09045 0.09864 0.10311 0.11007 Eigenvalues --- 0.11676 0.12255 0.13240 0.13969 0.15992 Eigenvalues --- 0.16034 0.17210 0.22508 0.34336 0.34444 Eigenvalues --- 0.34444 0.34444 0.34451 0.34451 0.34451 Eigenvalues --- 0.34544 0.34618 0.35124 0.42986 0.45884 Eigenvalues --- 0.48345 0.483451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00545 0.00402 -0.00301 0.00770 -0.00647 R6 R7 R8 R9 R10 1 0.22056 0.00279 -0.00261 0.00770 -0.00261 R11 R12 R13 R14 R15 1 0.00279 0.00545 -0.00647 -0.00301 0.00402 R16 A1 A2 A3 A4 1 0.81598 0.00199 0.00702 0.00428 0.02074 A5 A6 A7 A8 A9 1 -0.00702 -0.01085 0.04633 0.01318 0.00574 A10 A11 A12 A13 A14 1 -0.06761 -0.01016 0.00091 0.04633 -0.01016 A15 A16 A17 A18 A19 1 -0.06761 0.00574 0.01318 0.00091 0.02074 A20 A21 A22 A23 A24 1 -0.01085 -0.00702 0.00702 0.00199 0.00428 A25 A26 A27 A28 A29 1 -0.04679 -0.02129 0.01723 -0.04679 0.01723 A30 D1 D2 D3 D4 1 -0.02129 0.07817 -0.03523 0.13758 0.02419 D5 D6 D7 D8 D9 1 -0.18065 -0.10657 -0.16195 -0.06774 0.00634 D10 D11 D12 D13 D14 1 -0.04904 0.00000 0.00147 -0.08742 0.08742 D15 D16 D17 D18 D19 1 0.08889 0.00000 -0.00147 0.00000 -0.08889 D20 D21 D22 D23 D24 1 0.18065 0.06774 0.16195 0.04904 0.10657 D25 D26 D27 D28 D29 1 -0.00634 -0.13758 -0.07817 -0.02419 0.03523 D30 D31 D32 D33 D34 1 0.10491 -0.00849 0.00000 -0.01973 -0.02769 D35 D36 D37 D38 D39 1 0.02769 0.00796 0.00000 0.01973 0.00000 D40 D41 D42 1 -0.00796 -0.10491 0.00849 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03625 0.00545 -0.03706 -0.00328 2 R2 0.00049 0.00402 0.00000 0.00493 3 R3 -0.00007 -0.00301 0.00000 0.01047 4 R4 -0.03743 0.00770 0.00000 0.01905 5 R5 -0.00120 -0.00647 0.01342 0.01913 6 R6 0.63503 0.22056 -0.00681 0.02168 7 R7 -0.00361 0.00279 0.00882 0.02226 8 R8 -0.00321 -0.00261 0.00000 0.02299 9 R9 -0.03743 0.00770 -0.00638 0.02645 10 R10 -0.00321 -0.00261 0.00000 0.02710 11 R11 -0.00361 0.00279 -0.00039 0.02953 12 R12 0.03625 0.00545 0.00000 0.02969 13 R13 -0.00120 -0.00647 0.00316 0.03670 14 R14 -0.00007 -0.00301 0.00000 0.03763 15 R15 0.00049 0.00402 0.00000 0.06398 16 R16 -0.64970 0.81598 -0.00876 0.06859 17 A1 -0.00161 0.00199 -0.00362 0.09045 18 A2 -0.00140 0.00702 0.00000 0.09864 19 A3 -0.00951 0.00428 0.00000 0.10311 20 A4 0.01646 0.02074 -0.00646 0.11007 21 A5 -0.01200 -0.00702 0.00000 0.11676 22 A6 -0.00455 -0.01085 -0.00684 0.12255 23 A7 -0.09841 0.04633 -0.01061 0.13240 24 A8 0.00935 0.01318 0.00000 0.13969 25 A9 0.00496 0.00574 0.00000 0.15992 26 A10 0.03138 -0.06761 -0.00119 0.16034 27 A11 -0.00722 -0.01016 0.00000 0.17210 28 A12 0.01392 0.00091 0.01574 0.22508 29 A13 -0.09841 0.04633 -0.00703 0.34336 30 A14 -0.00722 -0.01016 0.00000 0.34444 31 A15 0.03138 -0.06761 0.00000 0.34444 32 A16 0.00496 0.00574 -0.00135 0.34444 33 A17 0.00935 0.01318 0.00012 0.34451 34 A18 0.01392 0.00091 0.00000 0.34451 35 A19 0.01646 0.02074 0.00000 0.34451 36 A20 -0.00455 -0.01085 0.00197 0.34544 37 A21 -0.01200 -0.00702 0.00000 0.34618 38 A22 -0.00140 0.00702 -0.00900 0.35124 39 A23 -0.00161 0.00199 0.00275 0.42986 40 A24 -0.00951 0.00428 0.01262 0.45884 41 A25 0.07099 -0.04679 0.00000 0.48345 42 A26 -0.01769 -0.02129 0.00000 0.48345 43 A27 0.00098 0.01723 0.000001000.00000 44 A28 0.07099 -0.04679 0.000001000.00000 45 A29 0.00098 0.01723 0.000001000.00000 46 A30 -0.01769 -0.02129 0.000001000.00000 47 D1 0.04714 0.07817 0.000001000.00000 48 D2 0.05103 -0.03523 0.000001000.00000 49 D3 -0.00970 0.13758 0.000001000.00000 50 D4 -0.00581 0.02419 0.000001000.00000 51 D5 0.08819 -0.18065 0.000001000.00000 52 D6 0.07649 -0.10657 0.000001000.00000 53 D7 -0.00521 -0.16195 0.000001000.00000 54 D8 0.08419 -0.06774 0.000001000.00000 55 D9 0.07250 0.00634 0.000001000.00000 56 D10 -0.00920 -0.04904 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03553 0.00147 0.000001000.00000 59 D13 0.08479 -0.08742 0.000001000.00000 60 D14 -0.08479 0.08742 0.000001000.00000 61 D15 -0.04927 0.08889 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03553 -0.00147 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04927 -0.08889 0.000001000.00000 66 D20 -0.08819 0.18065 0.000001000.00000 67 D21 -0.08419 0.06774 0.000001000.00000 68 D22 0.00521 0.16195 0.000001000.00000 69 D23 0.00920 0.04904 0.000001000.00000 70 D24 -0.07649 0.10657 0.000001000.00000 71 D25 -0.07250 -0.00634 0.000001000.00000 72 D26 0.00970 -0.13758 0.000001000.00000 73 D27 -0.04714 -0.07817 0.000001000.00000 74 D28 0.00581 -0.02419 0.000001000.00000 75 D29 -0.05103 0.03523 0.000001000.00000 76 D30 0.07632 0.10491 0.000001000.00000 77 D31 0.08021 -0.00849 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04606 -0.01973 0.000001000.00000 80 D34 0.09482 -0.02769 0.000001000.00000 81 D35 -0.09482 0.02769 0.000001000.00000 82 D36 -0.04877 0.00796 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04606 0.01973 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04877 -0.00796 0.000001000.00000 87 D41 -0.07632 -0.10491 0.000001000.00000 88 D42 -0.08021 0.00849 0.000001000.00000 RFO step: Lambda0=3.545434130D-02 Lambda=-1.42788001D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.271 Iteration 1 RMS(Cart)= 0.03173417 RMS(Int)= 0.00061139 Iteration 2 RMS(Cart)= 0.00038254 RMS(Int)= 0.00032850 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00032850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59896 0.00741 0.00000 0.00425 0.00401 2.60297 R2 2.03548 -0.00256 0.00000 -0.00235 -0.00235 2.03313 R3 2.03490 -0.00449 0.00000 -0.00311 -0.00311 2.03179 R4 2.62597 -0.00578 0.00000 -0.00494 -0.00520 2.62077 R5 2.04020 -0.00269 0.00000 -0.00221 -0.00221 2.03799 R6 6.17978 -0.00297 0.00000 0.11071 0.11078 6.29056 R7 2.03695 -0.00308 0.00000 -0.00321 -0.00321 2.03374 R8 2.03473 -0.00366 0.00000 -0.00234 -0.00234 2.03239 R9 2.62597 -0.00578 0.00000 -0.00494 -0.00520 2.62077 R10 2.03473 -0.00366 0.00000 -0.00234 -0.00234 2.03239 R11 2.03695 -0.00308 0.00000 -0.00321 -0.00321 2.03374 R12 2.59896 0.00741 0.00000 0.00425 0.00401 2.60297 R13 2.04020 -0.00269 0.00000 -0.00221 -0.00221 2.03799 R14 2.03490 -0.00449 0.00000 -0.00311 -0.00311 2.03179 R15 2.03548 -0.00256 0.00000 -0.00235 -0.00235 2.03313 R16 7.83091 -0.03321 0.00000 0.18437 0.18464 8.01555 A1 2.05660 0.00259 0.00000 0.00970 0.00967 2.06627 A2 2.17081 -0.00487 0.00000 -0.01012 -0.01029 2.16052 A3 2.02565 0.00293 0.00000 0.00974 0.00930 2.03495 A4 2.21319 0.00732 0.00000 0.01311 0.01275 2.22594 A5 2.03957 -0.00458 0.00000 -0.00806 -0.00817 2.03141 A6 2.03002 -0.00282 0.00000 -0.00410 -0.00420 2.02583 A7 1.03540 -0.00433 0.00000 0.00570 0.00579 1.04119 A8 2.06294 0.00396 0.00000 0.02080 0.02123 2.08418 A9 2.15535 -0.00498 0.00000 -0.00747 -0.00782 2.14754 A10 2.33794 0.00204 0.00000 -0.03329 -0.03355 2.30439 A11 1.69923 -0.00449 0.00000 -0.01861 -0.01910 1.68013 A12 1.99201 0.00290 0.00000 0.00795 0.00649 1.99850 A13 1.03540 -0.00433 0.00000 0.00570 0.00579 1.04119 A14 1.69923 -0.00449 0.00000 -0.01861 -0.01910 1.68013 A15 2.33794 0.00204 0.00000 -0.03329 -0.03355 2.30439 A16 2.15535 -0.00498 0.00000 -0.00747 -0.00782 2.14754 A17 2.06294 0.00396 0.00000 0.02080 0.02123 2.08418 A18 1.99201 0.00290 0.00000 0.00795 0.00649 1.99850 A19 2.21319 0.00732 0.00000 0.01311 0.01275 2.22594 A20 2.03002 -0.00282 0.00000 -0.00410 -0.00420 2.02583 A21 2.03957 -0.00458 0.00000 -0.00806 -0.00817 2.03141 A22 2.17081 -0.00487 0.00000 -0.01012 -0.01029 2.16052 A23 2.05660 0.00259 0.00000 0.00970 0.00967 2.06627 A24 2.02565 0.00293 0.00000 0.00974 0.00930 2.03495 A25 0.81753 -0.00038 0.00000 -0.00879 -0.00881 0.80872 A26 2.38705 -0.00182 0.00000 -0.02193 -0.02187 2.36518 A27 1.71479 -0.00274 0.00000 -0.00516 -0.00534 1.70945 A28 0.81753 -0.00038 0.00000 -0.00879 -0.00881 0.80872 A29 1.71479 -0.00274 0.00000 -0.00516 -0.00534 1.70945 A30 2.38705 -0.00182 0.00000 -0.02193 -0.02187 2.36518 D1 -2.90799 -0.00628 0.00000 -0.00062 -0.00089 -2.90888 D2 0.26530 -0.00297 0.00000 -0.03831 -0.03843 0.22687 D3 -0.03857 -0.00289 0.00000 0.04236 0.04234 0.00377 D4 3.13473 0.00042 0.00000 0.00467 0.00479 3.13952 D5 -1.30958 0.00905 0.00000 -0.04378 -0.04367 -1.35325 D6 2.76225 0.00897 0.00000 0.00144 0.00179 2.76404 D7 0.04560 0.00294 0.00000 -0.05991 -0.06011 -0.01451 D8 1.80045 0.00573 0.00000 -0.00634 -0.00628 1.79417 D9 -0.41090 0.00564 0.00000 0.03889 0.03917 -0.37173 D10 -3.12755 -0.00039 0.00000 -0.02246 -0.02272 3.13291 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.96388 -0.00198 0.00000 0.00143 0.00129 -0.96259 D13 1.37836 -0.00114 0.00000 -0.04898 -0.04838 1.32999 D14 -1.37836 0.00114 0.00000 0.04898 0.04838 -1.32999 D15 0.79935 -0.00084 0.00000 0.05041 0.04967 0.84901 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.96388 0.00198 0.00000 -0.00143 -0.00129 0.96259 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.79935 0.00084 0.00000 -0.05041 -0.04967 -0.84901 D20 1.30958 -0.00905 0.00000 0.04378 0.04367 1.35325 D21 -1.80045 -0.00573 0.00000 0.00634 0.00628 -1.79417 D22 -0.04560 -0.00294 0.00000 0.05991 0.06011 0.01451 D23 3.12755 0.00039 0.00000 0.02246 0.02272 -3.13291 D24 -2.76225 -0.00897 0.00000 -0.00144 -0.00179 -2.76404 D25 0.41090 -0.00564 0.00000 -0.03889 -0.03917 0.37173 D26 0.03857 0.00289 0.00000 -0.04236 -0.04234 -0.00377 D27 2.90799 0.00628 0.00000 0.00062 0.00089 2.90888 D28 -3.13473 -0.00042 0.00000 -0.00467 -0.00479 -3.13952 D29 -0.26530 0.00297 0.00000 0.03831 0.03843 -0.22687 D30 1.11722 -0.00179 0.00000 0.03631 0.03625 1.15347 D31 -1.99267 0.00152 0.00000 -0.00138 -0.00130 -1.99397 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.86820 0.00404 0.00000 0.00414 0.00415 0.87235 D34 -1.63378 0.00600 0.00000 0.02939 0.02921 -1.60457 D35 1.63378 -0.00600 0.00000 -0.02939 -0.02921 1.60457 D36 -0.63961 -0.00196 0.00000 -0.02525 -0.02506 -0.66467 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.86820 -0.00404 0.00000 -0.00414 -0.00415 -0.87235 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.63961 0.00196 0.00000 0.02525 0.02506 0.66467 D41 -1.11722 0.00179 0.00000 -0.03631 -0.03625 -1.15347 D42 1.99267 -0.00152 0.00000 0.00138 0.00130 1.99397 Item Value Threshold Converged? Maximum Force 0.033206 0.000450 NO RMS Force 0.005406 0.000300 NO Maximum Displacement 0.078442 0.001800 NO RMS Displacement 0.031684 0.001200 NO Predicted change in Energy= 5.977390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397514 -0.362026 0.751795 2 6 0 0.375780 0.370091 1.918354 3 6 0 1.437740 1.022918 2.526148 4 6 0 1.113403 -2.278585 2.801707 5 6 0 2.175363 -1.625757 3.409501 6 6 0 2.153629 -0.893640 4.576060 7 1 0 -0.540568 -0.624099 0.294794 8 1 0 -0.577554 0.450587 2.416097 9 1 0 3.128697 -1.706254 2.911758 10 1 0 1.269767 -0.738579 5.168302 11 1 0 3.091711 -0.631567 5.033062 12 1 0 1.281376 -0.517088 0.159553 13 1 0 1.240182 1.826302 3.214455 14 1 0 2.437846 1.009991 2.130788 15 1 0 0.113297 -2.265658 3.197067 16 1 0 1.310961 -3.081968 2.113400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377435 0.000000 3 C 2.479611 1.386851 0.000000 4 C 2.896175 2.887885 3.328821 0.000000 5 C 3.438191 3.073341 2.887885 1.386851 0.000000 6 C 4.241645 3.438191 2.896175 2.479611 1.377435 7 H 1.075886 2.112831 3.406657 3.428930 4.252176 8 H 2.093083 1.078459 2.097876 3.233637 3.588399 9 H 3.732525 3.588399 3.233637 2.097876 1.078459 10 H 4.517538 3.548313 3.179948 2.827869 2.168080 11 H 5.065628 4.252176 3.428930 3.406657 2.112831 12 H 1.075178 2.168080 2.827869 3.179948 3.548313 13 H 3.400524 2.132515 1.076207 4.127533 3.581804 14 H 2.819044 2.169497 1.075495 3.608187 2.941288 15 H 3.111904 2.941288 3.608187 1.075495 2.169497 16 H 3.175915 3.581804 4.127533 1.076207 2.132515 6 7 8 9 10 6 C 0.000000 7 H 5.065628 0.000000 8 H 3.732525 2.378287 0.000000 9 H 2.093083 4.634983 4.316704 0.000000 10 H 1.075178 5.200145 3.521554 3.079611 0.000000 11 H 1.075886 5.970317 4.634983 2.378287 1.830088 12 H 4.517538 1.830088 3.079611 3.521554 5.013658 13 H 3.175915 4.207132 2.415394 4.017096 3.224439 14 H 3.111904 3.861616 3.080092 2.909498 3.694374 15 H 2.819044 3.397859 2.909498 3.080092 2.748665 16 H 3.400524 3.574438 4.017096 2.415394 3.850403 11 12 13 14 15 11 H 0.000000 12 H 5.200145 0.000000 13 H 3.574438 3.850403 0.000000 14 H 3.397859 2.748665 1.809723 0.000000 15 H 3.861616 3.694374 4.244326 4.155762 0.000000 16 H 4.207132 3.224439 5.030751 4.244326 1.809723 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878057 0.265807 -1.912132 2 6 0 -0.899791 0.997924 -0.745573 3 6 0 0.162168 1.650752 -0.137780 4 6 0 -0.162168 -1.650752 0.137780 5 6 0 0.899791 -0.997924 0.745573 6 6 0 0.878057 -0.265807 1.912132 7 1 0 -1.816139 0.003734 -2.369134 8 1 0 -1.853125 1.078421 -0.247831 9 1 0 1.853125 -1.078421 0.247831 10 1 0 -0.005805 -0.110746 2.504375 11 1 0 1.816139 -0.003734 2.369134 12 1 0 0.005805 0.110746 -2.504375 13 1 0 -0.035389 2.454135 0.550528 14 1 0 1.162275 1.637824 -0.533140 15 1 0 -1.162275 -1.637824 0.533140 16 1 0 0.035389 -2.454135 -0.550528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7847318 2.4742605 1.8358243 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.7689926601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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= 4895620. SCF Done: E(RHF) = -231.538613071 A.U. after 10 cycles Convg = 0.6547D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005949186 -0.012786534 0.026557843 2 6 0.009153288 0.017427502 -0.001697567 3 6 -0.002013299 -0.000429878 0.007668391 4 6 0.002013299 0.000429878 -0.007668391 5 6 -0.009153288 -0.017427502 0.001697567 6 6 -0.005949186 0.012786534 -0.026557843 7 1 0.003390156 -0.008003252 0.002917243 8 1 -0.000182520 0.004237524 -0.004144267 9 1 0.000182520 -0.004237524 0.004144267 10 1 0.000606806 -0.003983737 -0.003614027 11 1 -0.003390156 0.008003252 -0.002917243 12 1 -0.000606806 0.003983737 0.003614027 13 1 -0.000198099 -0.006590930 0.003539388 14 1 -0.004137013 -0.002182169 -0.003460572 15 1 0.004137013 0.002182169 0.003460572 16 1 0.000198099 0.006590930 -0.003539388 ------------------------------------------------------------------- Cartesian Forces: Max 0.026557843 RMS 0.008154781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032568461 RMS 0.004818623 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 7 8 9 10 Eigenvalues --- -0.00179 0.00484 0.01076 0.01965 0.01973 Eigenvalues --- 0.02155 0.02243 0.02298 0.02710 0.02882 Eigenvalues --- 0.02942 0.03015 0.03699 0.03849 0.06264 Eigenvalues --- 0.06732 0.08890 0.09623 0.10188 0.11071 Eigenvalues --- 0.11740 0.12259 0.13336 0.14017 0.16000 Eigenvalues --- 0.16034 0.17217 0.22563 0.34322 0.34444 Eigenvalues --- 0.34444 0.34445 0.34451 0.34451 0.34451 Eigenvalues --- 0.34544 0.34618 0.35140 0.43244 0.45933 Eigenvalues --- 0.48345 0.483451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00192 0.00093 -0.00092 0.00340 -0.00181 R6 R7 R8 R9 R10 1 0.22002 -0.00036 -0.00141 0.00340 -0.00141 R11 R12 R13 R14 R15 1 -0.00036 0.00192 -0.00181 -0.00092 0.00093 R16 A1 A2 A3 A4 1 0.81263 0.00130 0.00715 0.00585 0.00899 A5 A6 A7 A8 A9 1 -0.00283 -0.00665 0.04666 0.00727 0.00371 A10 A11 A12 A13 A14 1 -0.08947 -0.01010 0.01109 0.04666 -0.01010 A15 A16 A17 A18 A19 1 -0.08947 0.00371 0.00727 0.01109 0.00899 A20 A21 A22 A23 A24 1 -0.00665 -0.00283 0.00715 0.00130 0.00585 A25 A26 A27 A28 A29 1 -0.04798 -0.03405 0.01953 -0.04798 0.01953 A30 D1 D2 D3 D4 1 -0.03405 0.06192 -0.04390 0.13786 0.03204 D5 D6 D7 D8 D9 1 -0.18590 -0.09007 -0.16532 -0.08038 0.01546 D10 D11 D12 D13 D14 1 -0.05980 0.00000 -0.00193 -0.08090 0.08090 D15 D16 D17 D18 D19 1 0.07898 0.00000 0.00193 0.00000 -0.07898 D20 D21 D22 D23 D24 1 0.18590 0.08038 0.16532 0.05980 0.09007 D25 D26 D27 D28 D29 1 -0.01546 -0.13786 -0.06192 -0.03204 0.04390 D30 D31 D32 D33 D34 1 0.10780 0.00197 0.00000 -0.01849 -0.01448 D35 D36 D37 D38 D39 1 0.01448 -0.00401 0.00000 0.01849 0.00000 D40 D41 D42 1 0.00401 -0.10780 -0.00197 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03682 0.00192 -0.03610 -0.00179 2 R2 0.00030 0.00093 0.00000 0.00484 3 R3 -0.00031 -0.00092 0.00000 0.01076 4 R4 -0.03762 0.00340 0.01407 0.01965 5 R5 -0.00138 -0.00181 0.00000 0.01973 6 R6 0.64150 0.22002 -0.00451 0.02155 7 R7 -0.00386 -0.00036 0.00608 0.02243 8 R8 -0.00342 -0.00141 0.00000 0.02298 9 R9 -0.03762 0.00340 -0.00605 0.02710 10 R10 -0.00342 -0.00141 0.00000 0.02882 11 R11 -0.00386 -0.00036 -0.00063 0.02942 12 R12 0.03682 0.00192 0.00000 0.03015 13 R13 -0.00138 -0.00181 0.00283 0.03699 14 R14 -0.00031 -0.00092 0.00000 0.03849 15 R15 0.00030 0.00093 0.00000 0.06264 16 R16 -0.64112 0.81263 -0.00792 0.06732 17 A1 0.00031 0.00130 -0.00444 0.08890 18 A2 -0.00123 0.00715 0.00000 0.09623 19 A3 -0.00920 0.00585 0.00000 0.10188 20 A4 0.01817 0.00899 -0.00534 0.11071 21 A5 -0.01397 -0.00283 0.00000 0.11740 22 A6 -0.00420 -0.00665 -0.00489 0.12259 23 A7 -0.10059 0.04666 -0.00681 0.13336 24 A8 0.00736 0.00727 0.00000 0.14017 25 A9 0.00292 0.00371 0.00000 0.16000 26 A10 0.03262 -0.08947 -0.00094 0.16034 27 A11 -0.00773 -0.01010 0.00000 0.17217 28 A12 0.01492 0.01109 0.01009 0.22563 29 A13 -0.10059 0.04666 -0.00575 0.34322 30 A14 -0.00773 -0.01010 0.00000 0.34444 31 A15 0.03262 -0.08947 0.00000 0.34444 32 A16 0.00292 0.00371 -0.00086 0.34445 33 A17 0.00736 0.00727 0.00008 0.34451 34 A18 0.01492 0.01109 0.00000 0.34451 35 A19 0.01817 0.00899 0.00000 0.34451 36 A20 -0.00420 -0.00665 0.00154 0.34544 37 A21 -0.01397 -0.00283 0.00000 0.34618 38 A22 -0.00123 0.00715 -0.00564 0.35140 39 A23 0.00031 0.00130 0.00132 0.43244 40 A24 -0.00920 0.00585 0.00927 0.45933 41 A25 0.07214 -0.04798 0.00000 0.48345 42 A26 -0.02057 -0.03405 0.00000 0.48345 43 A27 0.00059 0.01953 0.000001000.00000 44 A28 0.07214 -0.04798 0.000001000.00000 45 A29 0.00059 0.01953 0.000001000.00000 46 A30 -0.02057 -0.03405 0.000001000.00000 47 D1 0.04737 0.06192 0.000001000.00000 48 D2 0.04912 -0.04390 0.000001000.00000 49 D3 -0.00701 0.13786 0.000001000.00000 50 D4 -0.00525 0.03204 0.000001000.00000 51 D5 0.08595 -0.18590 0.000001000.00000 52 D6 0.07804 -0.09007 0.000001000.00000 53 D7 -0.00833 -0.16532 0.000001000.00000 54 D8 0.08423 -0.08038 0.000001000.00000 55 D9 0.07632 0.01546 0.000001000.00000 56 D10 -0.01005 -0.05980 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03594 -0.00193 0.000001000.00000 59 D13 0.08106 -0.08090 0.000001000.00000 60 D14 -0.08106 0.08090 0.000001000.00000 61 D15 -0.04512 0.07898 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03594 0.00193 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04512 -0.07898 0.000001000.00000 66 D20 -0.08595 0.18590 0.000001000.00000 67 D21 -0.08423 0.08038 0.000001000.00000 68 D22 0.00833 0.16532 0.000001000.00000 69 D23 0.01005 0.05980 0.000001000.00000 70 D24 -0.07804 0.09007 0.000001000.00000 71 D25 -0.07632 -0.01546 0.000001000.00000 72 D26 0.00701 -0.13786 0.000001000.00000 73 D27 -0.04737 -0.06192 0.000001000.00000 74 D28 0.00525 -0.03204 0.000001000.00000 75 D29 -0.04912 0.04390 0.000001000.00000 76 D30 0.07945 0.10780 0.000001000.00000 77 D31 0.08120 0.00197 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04720 -0.01849 0.000001000.00000 80 D34 0.09672 -0.01448 0.000001000.00000 81 D35 -0.09672 0.01448 0.000001000.00000 82 D36 -0.04953 -0.00401 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04720 0.01849 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04953 0.00401 0.000001000.00000 87 D41 -0.07945 -0.10780 0.000001000.00000 88 D42 -0.08120 -0.00197 0.000001000.00000 RFO step: Lambda0=3.521731723D-02 Lambda=-1.16658648D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.268 Iteration 1 RMS(Cart)= 0.03175816 RMS(Int)= 0.00067668 Iteration 2 RMS(Cart)= 0.00043708 RMS(Int)= 0.00036601 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00036601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60297 0.00517 0.00000 0.00175 0.00144 2.60441 R2 2.03313 -0.00225 0.00000 -0.00304 -0.00304 2.03009 R3 2.03179 -0.00306 0.00000 -0.00144 -0.00144 2.03035 R4 2.62077 -0.00466 0.00000 -0.00544 -0.00579 2.61498 R5 2.03799 -0.00144 0.00000 0.00011 0.00011 2.03810 R6 6.29056 -0.00383 0.00000 0.10639 0.10658 6.39714 R7 2.03374 -0.00262 0.00000 -0.00380 -0.00380 2.02994 R8 2.03239 -0.00255 0.00000 -0.00123 -0.00123 2.03116 R9 2.62077 -0.00466 0.00000 -0.00544 -0.00579 2.61498 R10 2.03239 -0.00255 0.00000 -0.00123 -0.00123 2.03116 R11 2.03374 -0.00262 0.00000 -0.00380 -0.00380 2.02994 R12 2.60297 0.00517 0.00000 0.00175 0.00144 2.60441 R13 2.03799 -0.00144 0.00000 0.00011 0.00011 2.03810 R14 2.03179 -0.00306 0.00000 -0.00144 -0.00144 2.03035 R15 2.03313 -0.00225 0.00000 -0.00304 -0.00304 2.03009 R16 8.01555 -0.03257 0.00000 0.18314 0.18342 8.19896 A1 2.06627 0.00166 0.00000 0.00946 0.00948 2.07575 A2 2.16052 -0.00362 0.00000 -0.00827 -0.00853 2.15198 A3 2.03495 0.00234 0.00000 0.00811 0.00743 2.04237 A4 2.22594 0.00469 0.00000 0.00584 0.00551 2.23145 A5 2.03141 -0.00301 0.00000 -0.00446 -0.00451 2.02690 A6 2.02583 -0.00167 0.00000 -0.00152 -0.00157 2.02426 A7 1.04119 -0.00341 0.00000 0.00651 0.00650 1.04769 A8 2.08418 0.00246 0.00000 0.01500 0.01536 2.09953 A9 2.14754 -0.00385 0.00000 -0.00674 -0.00712 2.14041 A10 2.30439 0.00134 0.00000 -0.04212 -0.04226 2.26213 A11 1.68013 -0.00339 0.00000 -0.01628 -0.01673 1.66340 A12 1.99850 0.00267 0.00000 0.01096 0.00941 2.00791 A13 1.04119 -0.00341 0.00000 0.00651 0.00650 1.04769 A14 1.68013 -0.00339 0.00000 -0.01628 -0.01673 1.66340 A15 2.30439 0.00134 0.00000 -0.04212 -0.04226 2.26213 A16 2.14754 -0.00385 0.00000 -0.00674 -0.00712 2.14041 A17 2.08418 0.00246 0.00000 0.01500 0.01536 2.09953 A18 1.99850 0.00267 0.00000 0.01096 0.00941 2.00791 A19 2.22594 0.00469 0.00000 0.00584 0.00551 2.23145 A20 2.02583 -0.00167 0.00000 -0.00152 -0.00157 2.02426 A21 2.03141 -0.00301 0.00000 -0.00446 -0.00451 2.02690 A22 2.16052 -0.00362 0.00000 -0.00827 -0.00853 2.15198 A23 2.06627 0.00166 0.00000 0.00946 0.00948 2.07575 A24 2.03495 0.00234 0.00000 0.00811 0.00743 2.04237 A25 0.80872 0.00057 0.00000 -0.00855 -0.00870 0.80002 A26 2.36518 -0.00174 0.00000 -0.02752 -0.02741 2.33776 A27 1.70945 -0.00226 0.00000 -0.00342 -0.00365 1.70580 A28 0.80872 0.00057 0.00000 -0.00855 -0.00870 0.80002 A29 1.70945 -0.00226 0.00000 -0.00342 -0.00365 1.70580 A30 2.36518 -0.00174 0.00000 -0.02752 -0.02741 2.33776 D1 -2.90888 -0.00568 0.00000 -0.00826 -0.00867 -2.91755 D2 0.22687 -0.00231 0.00000 -0.04075 -0.04098 0.18589 D3 0.00377 -0.00339 0.00000 0.04183 0.04185 0.04562 D4 3.13952 -0.00002 0.00000 0.00935 0.00954 -3.13413 D5 -1.35325 0.00804 0.00000 -0.04661 -0.04647 -1.39973 D6 2.76404 0.00821 0.00000 0.00667 0.00707 2.77111 D7 -0.01451 0.00340 0.00000 -0.05925 -0.05944 -0.07395 D8 1.79417 0.00467 0.00000 -0.01421 -0.01420 1.77997 D9 -0.37173 0.00485 0.00000 0.03907 0.03935 -0.33238 D10 3.13291 0.00004 0.00000 -0.02685 -0.02716 3.10575 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.96259 -0.00148 0.00000 0.00056 0.00036 -0.96223 D13 1.32999 -0.00025 0.00000 -0.04216 -0.04153 1.28845 D14 -1.32999 0.00025 0.00000 0.04216 0.04153 -1.28845 D15 0.84901 -0.00123 0.00000 0.04272 0.04189 0.89091 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.96259 0.00148 0.00000 -0.00056 -0.00036 0.96223 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.84901 0.00123 0.00000 -0.04272 -0.04189 -0.89091 D20 1.35325 -0.00804 0.00000 0.04661 0.04647 1.39973 D21 -1.79417 -0.00467 0.00000 0.01421 0.01420 -1.77997 D22 0.01451 -0.00340 0.00000 0.05925 0.05944 0.07395 D23 -3.13291 -0.00004 0.00000 0.02685 0.02716 -3.10575 D24 -2.76404 -0.00821 0.00000 -0.00667 -0.00707 -2.77111 D25 0.37173 -0.00485 0.00000 -0.03907 -0.03935 0.33238 D26 -0.00377 0.00339 0.00000 -0.04183 -0.04185 -0.04562 D27 2.90888 0.00568 0.00000 0.00826 0.00867 2.91755 D28 -3.13952 0.00002 0.00000 -0.00935 -0.00954 3.13413 D29 -0.22687 0.00231 0.00000 0.04075 0.04098 -0.18589 D30 1.15347 -0.00194 0.00000 0.03686 0.03671 1.19018 D31 -1.99397 0.00143 0.00000 0.00438 0.00440 -1.98957 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.87235 0.00329 0.00000 0.00337 0.00339 0.87574 D34 -1.60457 0.00520 0.00000 0.03467 0.03435 -1.57022 D35 1.60457 -0.00520 0.00000 -0.03467 -0.03435 1.57022 D36 -0.66467 -0.00191 0.00000 -0.03130 -0.03096 -0.69563 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.87235 -0.00329 0.00000 -0.00337 -0.00339 -0.87574 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.66467 0.00191 0.00000 0.03130 0.03096 0.69563 D41 -1.15347 0.00194 0.00000 -0.03686 -0.03671 -1.19018 D42 1.99397 -0.00143 0.00000 -0.00438 -0.00440 1.98957 Item Value Threshold Converged? Maximum Force 0.032568 0.000450 NO RMS Force 0.004819 0.000300 NO Maximum Displacement 0.078044 0.001800 NO RMS Displacement 0.031696 0.001200 NO Predicted change in Energy= 6.546966D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381098 -0.327647 0.710496 2 6 0 0.370628 0.383654 1.890906 3 6 0 1.425253 1.049215 2.490620 4 6 0 1.125891 -2.304882 2.837235 5 6 0 2.180516 -1.639320 3.436949 6 6 0 2.170045 -0.928019 4.617359 7 1 0 -0.554997 -0.613023 0.267377 8 1 0 -0.581412 0.458218 2.392160 9 1 0 3.132555 -1.713884 2.935695 10 1 0 1.284625 -0.776185 5.206719 11 1 0 3.106140 -0.642643 5.060478 12 1 0 1.266518 -0.479481 0.121136 13 1 0 1.237753 1.830817 3.203248 14 1 0 2.426309 1.019848 2.100351 15 1 0 0.124835 -2.275514 3.227504 16 1 0 1.313391 -3.086484 2.124607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378196 0.000000 3 C 2.480897 1.383786 0.000000 4 C 2.997864 2.948591 3.385222 0.000000 5 C 3.520218 3.123839 2.948591 1.383786 0.000000 6 C 4.338704 3.520218 2.997864 2.480897 1.378196 7 H 1.074276 2.118016 3.409873 3.505986 4.310742 8 H 2.090933 1.078515 2.094200 3.278367 3.622084 9 H 3.800484 3.622084 3.278367 2.094200 1.078515 10 H 4.607989 3.629770 3.275524 2.824281 2.163263 11 H 5.142705 4.310742 3.505986 3.409873 2.118016 12 H 1.074415 2.163263 2.824281 3.275524 3.629770 13 H 3.406851 2.137388 1.074196 4.153370 3.603509 14 H 2.816083 2.162044 1.074842 3.645259 2.986316 15 H 3.192990 2.986316 3.645259 1.074842 2.162044 16 H 3.237292 3.603509 4.153370 1.074196 2.137388 6 7 8 9 10 6 C 0.000000 7 H 5.142705 0.000000 8 H 3.800484 2.379697 0.000000 9 H 2.090933 4.682932 4.336705 0.000000 10 H 1.074415 5.273322 3.595495 3.074358 0.000000 11 H 1.074276 6.031468 4.682932 2.379697 1.832249 12 H 4.607989 1.832249 3.074358 3.595495 5.094262 13 H 3.237292 4.219673 2.418936 4.028246 3.288245 14 H 3.192990 3.861896 3.073591 2.944465 3.765461 15 H 2.816083 3.462426 2.944465 3.073591 2.740510 16 H 3.406851 3.613611 4.028246 2.418936 3.851976 11 12 13 14 15 11 H 0.000000 12 H 5.273322 0.000000 13 H 3.613611 3.851976 0.000000 14 H 3.462426 2.740510 1.812931 0.000000 15 H 3.861896 3.765461 4.254543 4.174526 0.000000 16 H 4.219673 3.288245 5.034783 4.254543 1.812931 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894473 0.300186 -1.953431 2 6 0 -0.904944 1.011487 -0.773022 3 6 0 0.149681 1.677049 -0.173308 4 6 0 -0.149681 -1.677049 0.173308 5 6 0 0.904944 -1.011487 0.773022 6 6 0 0.894473 -0.300186 1.953431 7 1 0 -1.830568 0.014810 -2.396550 8 1 0 -1.856984 1.086051 -0.271767 9 1 0 1.856984 -1.086051 0.271767 10 1 0 0.009053 -0.148352 2.542791 11 1 0 1.830568 -0.014810 2.396550 12 1 0 -0.009053 0.148352 -2.542791 13 1 0 -0.037819 2.458651 0.539320 14 1 0 1.150737 1.647681 -0.563576 15 1 0 -1.150737 -1.647681 0.563576 16 1 0 0.037819 -2.458651 -0.539320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7898249 2.3567437 1.7705177 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 212.0902234561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) 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= 4895620. SCF Done: E(RHF) = -231.532096084 A.U. after 11 cycles Convg = 0.2106D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008393966 -0.014115427 0.028324046 2 6 0.004002973 0.017727741 -0.002820478 3 6 0.001379667 -0.003764257 0.007657675 4 6 -0.001379667 0.003764257 -0.007657675 5 6 -0.004002973 -0.017727741 0.002820478 6 6 -0.008393966 0.014115427 -0.028324046 7 1 0.002726141 -0.006600788 0.002180441 8 1 -0.000226752 0.003762805 -0.003618968 9 1 0.000226752 -0.003762805 0.003618968 10 1 0.000661225 -0.003887339 -0.002178852 11 1 -0.002726141 0.006600788 -0.002180441 12 1 -0.000661225 0.003887339 0.002178852 13 1 -0.000952320 -0.005511330 0.003130154 14 1 -0.003464992 -0.000661241 -0.003507314 15 1 0.003464992 0.000661241 0.003507314 16 1 0.000952320 0.005511330 -0.003130154 ------------------------------------------------------------------- Cartesian Forces: Max 0.028324046 RMS 0.008301868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031342819 RMS 0.004399274 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 8 9 10 11 Eigenvalues --- -0.00290 0.00475 0.01105 0.01984 0.02060 Eigenvalues --- 0.02199 0.02250 0.02299 0.02787 0.03002 Eigenvalues --- 0.03026 0.03098 0.03725 0.03986 0.06152 Eigenvalues --- 0.06753 0.08876 0.09385 0.10119 0.11156 Eigenvalues --- 0.11784 0.12250 0.13410 0.14063 0.15989 Eigenvalues --- 0.16019 0.17206 0.22506 0.34327 0.34444 Eigenvalues --- 0.34444 0.34445 0.34451 0.34451 0.34451 Eigenvalues --- 0.34544 0.34618 0.35132 0.43531 0.45953 Eigenvalues --- 0.48345 0.483451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00265 0.00243 -0.00125 0.00626 -0.00357 R6 R7 R8 R9 R10 1 0.26960 0.00134 -0.00209 0.00626 -0.00209 R11 R12 R13 R14 R15 1 0.00134 0.00265 -0.00357 -0.00125 0.00243 R16 A1 A2 A3 A4 1 0.82005 -0.00274 0.00614 0.00528 0.00819 A5 A6 A7 A8 A9 1 -0.00395 -0.00695 0.04691 0.00265 0.00405 A10 A11 A12 A13 A14 1 -0.10647 -0.00215 0.01266 0.04691 -0.00215 A15 A16 A17 A18 A19 1 -0.10647 0.00405 0.00265 0.01266 0.00819 A20 A21 A22 A23 A24 1 -0.00695 -0.00395 0.00614 -0.00274 0.00528 A25 A26 A27 A28 A29 1 -0.04373 -0.03999 0.02956 -0.04373 0.02956 A30 D1 D2 D3 D4 1 -0.03999 0.05285 -0.03731 0.11200 0.02184 D5 D6 D7 D8 D9 1 -0.17912 -0.06601 -0.14747 -0.08914 0.02398 D10 D11 D12 D13 D14 1 -0.05749 0.00000 -0.00735 -0.07452 0.07452 D15 D16 D17 D18 D19 1 0.06717 0.00000 0.00735 0.00000 -0.06717 D20 D21 D22 D23 D24 1 0.17912 0.08914 0.14747 0.05749 0.06601 D25 D26 D27 D28 D29 1 -0.02398 -0.11200 -0.05285 -0.02184 0.03731 D30 D31 D32 D33 D34 1 0.10644 0.01628 0.00000 -0.00305 -0.00795 D35 D36 D37 D38 D39 1 0.00795 0.00491 0.00000 0.00305 0.00000 D40 D41 D42 1 -0.00491 -0.10644 -0.01628 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03707 0.00265 -0.03485 -0.00290 2 R2 0.00007 0.00243 0.00000 0.00475 3 R3 -0.00045 -0.00125 0.00000 0.01105 4 R4 -0.03771 0.00626 0.01299 0.01984 5 R5 -0.00143 -0.00357 0.00000 0.02060 6 R6 0.64796 0.26960 -0.00625 0.02199 7 R7 -0.00416 0.00134 0.00182 0.02250 8 R8 -0.00357 -0.00209 0.00000 0.02299 9 R9 -0.03771 0.00626 -0.00493 0.02787 10 R10 -0.00357 -0.00209 0.00116 0.03002 11 R11 -0.00416 0.00134 0.00000 0.03026 12 R12 0.03707 0.00265 0.00000 0.03098 13 R13 -0.00143 -0.00357 0.00398 0.03725 14 R14 -0.00045 -0.00125 0.00000 0.03986 15 R15 0.00007 0.00243 0.00000 0.06152 16 R16 -0.63147 0.82005 -0.00573 0.06753 17 A1 0.00266 -0.00274 -0.00472 0.08876 18 A2 -0.00100 0.00614 0.00000 0.09385 19 A3 -0.00911 0.00528 0.00000 0.10119 20 A4 0.01923 0.00819 -0.00452 0.11156 21 A5 -0.01541 -0.00395 0.00000 0.11784 22 A6 -0.00381 -0.00695 -0.00302 0.12250 23 A7 -0.10262 0.04691 -0.00405 0.13410 24 A8 0.00461 0.00265 0.00000 0.14063 25 A9 0.00091 0.00405 0.00000 0.15989 26 A10 0.03337 -0.10647 -0.00088 0.16019 27 A11 -0.00871 -0.00215 0.00000 0.17206 28 A12 0.01608 0.01266 0.00712 0.22506 29 A13 -0.10262 0.04691 -0.00387 0.34327 30 A14 -0.00871 -0.00215 0.00000 0.34444 31 A15 0.03337 -0.10647 0.00000 0.34444 32 A16 0.00091 0.00405 -0.00064 0.34445 33 A17 0.00461 0.00265 0.00005 0.34451 34 A18 0.01608 0.01266 0.00000 0.34451 35 A19 0.01923 0.00819 0.00000 0.34451 36 A20 -0.00381 -0.00695 0.00110 0.34544 37 A21 -0.01541 -0.00395 0.00000 0.34618 38 A22 -0.00100 0.00614 -0.00449 0.35132 39 A23 0.00266 -0.00274 0.00192 0.43531 40 A24 -0.00911 0.00528 0.00653 0.45953 41 A25 0.07336 -0.04373 0.00000 0.48345 42 A26 -0.02442 -0.03999 0.00000 0.48345 43 A27 0.00040 0.02956 0.000001000.00000 44 A28 0.07336 -0.04373 0.000001000.00000 45 A29 0.00040 0.02956 0.000001000.00000 46 A30 -0.02442 -0.03999 0.000001000.00000 47 D1 0.04727 0.05285 0.000001000.00000 48 D2 0.04704 -0.03731 0.000001000.00000 49 D3 -0.00399 0.11200 0.000001000.00000 50 D4 -0.00422 0.02184 0.000001000.00000 51 D5 0.08404 -0.17912 0.000001000.00000 52 D6 0.07977 -0.06601 0.000001000.00000 53 D7 -0.01145 -0.14747 0.000001000.00000 54 D8 0.08448 -0.08914 0.000001000.00000 55 D9 0.08022 0.02398 0.000001000.00000 56 D10 -0.01100 -0.05749 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03627 -0.00735 0.000001000.00000 59 D13 0.07708 -0.07452 0.000001000.00000 60 D14 -0.07708 0.07452 0.000001000.00000 61 D15 -0.04081 0.06717 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03627 0.00735 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04081 -0.06717 0.000001000.00000 66 D20 -0.08404 0.17912 0.000001000.00000 67 D21 -0.08448 0.08914 0.000001000.00000 68 D22 0.01145 0.14747 0.000001000.00000 69 D23 0.01100 0.05749 0.000001000.00000 70 D24 -0.07977 0.06601 0.000001000.00000 71 D25 -0.08022 -0.02398 0.000001000.00000 72 D26 0.00399 -0.11200 0.000001000.00000 73 D27 -0.04727 -0.05285 0.000001000.00000 74 D28 0.00422 -0.02184 0.000001000.00000 75 D29 -0.04704 0.03731 0.000001000.00000 76 D30 0.08337 0.10644 0.000001000.00000 77 D31 0.08314 0.01628 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04842 -0.00305 0.000001000.00000 80 D34 0.09887 -0.00795 0.000001000.00000 81 D35 -0.09887 0.00795 0.000001000.00000 82 D36 -0.05045 0.00491 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04842 0.00305 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05045 -0.00491 0.000001000.00000 87 D41 -0.08337 -0.10644 0.000001000.00000 88 D42 -0.08314 -0.01628 0.000001000.00000 RFO step: Lambda0=3.343241647D-02 Lambda=-9.53928305D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.274 Iteration 1 RMS(Cart)= 0.03612349 RMS(Int)= 0.00064467 Iteration 2 RMS(Cart)= 0.00049334 RMS(Int)= 0.00032914 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00032914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60441 0.00397 0.00000 0.00168 0.00135 2.60576 R2 2.03009 -0.00152 0.00000 -0.00185 -0.00185 2.02824 R3 2.03035 -0.00229 0.00000 -0.00114 -0.00114 2.02921 R4 2.61498 -0.00299 0.00000 -0.00289 -0.00325 2.61173 R5 2.03810 -0.00122 0.00000 -0.00055 -0.00055 2.03755 R6 6.39714 -0.00394 0.00000 0.13541 0.13559 6.53274 R7 2.02994 -0.00177 0.00000 -0.00243 -0.00243 2.02751 R8 2.03116 -0.00194 0.00000 -0.00119 -0.00119 2.02997 R9 2.61498 -0.00299 0.00000 -0.00289 -0.00325 2.61173 R10 2.03116 -0.00194 0.00000 -0.00119 -0.00119 2.02997 R11 2.02994 -0.00177 0.00000 -0.00243 -0.00243 2.02751 R12 2.60441 0.00397 0.00000 0.00168 0.00135 2.60576 R13 2.03810 -0.00122 0.00000 -0.00055 -0.00055 2.03755 R14 2.03035 -0.00229 0.00000 -0.00114 -0.00114 2.02921 R15 2.03009 -0.00152 0.00000 -0.00185 -0.00185 2.02824 R16 8.19896 -0.03134 0.00000 0.18645 0.18674 8.38570 A1 2.07575 0.00110 0.00000 0.00718 0.00736 2.08311 A2 2.15198 -0.00264 0.00000 -0.00822 -0.00837 2.14361 A3 2.04237 0.00169 0.00000 0.00616 0.00569 2.04807 A4 2.23145 0.00332 0.00000 0.00476 0.00451 2.23596 A5 2.02690 -0.00215 0.00000 -0.00397 -0.00394 2.02296 A6 2.02426 -0.00107 0.00000 -0.00148 -0.00146 2.02280 A7 1.04769 -0.00300 0.00000 0.00700 0.00685 1.05454 A8 2.09953 0.00152 0.00000 0.01036 0.01063 2.11016 A9 2.14041 -0.00285 0.00000 -0.00560 -0.00596 2.13446 A10 2.26213 0.00120 0.00000 -0.04848 -0.04848 2.21365 A11 1.66340 -0.00231 0.00000 -0.00991 -0.01025 1.65315 A12 2.00791 0.00210 0.00000 0.01027 0.00888 2.01679 A13 1.04769 -0.00300 0.00000 0.00700 0.00685 1.05454 A14 1.66340 -0.00231 0.00000 -0.00991 -0.01025 1.65315 A15 2.26213 0.00120 0.00000 -0.04848 -0.04848 2.21365 A16 2.14041 -0.00285 0.00000 -0.00560 -0.00596 2.13446 A17 2.09953 0.00152 0.00000 0.01036 0.01063 2.11016 A18 2.00791 0.00210 0.00000 0.01027 0.00888 2.01679 A19 2.23145 0.00332 0.00000 0.00476 0.00451 2.23596 A20 2.02426 -0.00107 0.00000 -0.00148 -0.00146 2.02280 A21 2.02690 -0.00215 0.00000 -0.00397 -0.00394 2.02296 A22 2.15198 -0.00264 0.00000 -0.00822 -0.00837 2.14361 A23 2.07575 0.00110 0.00000 0.00718 0.00736 2.08311 A24 2.04237 0.00169 0.00000 0.00616 0.00569 2.04807 A25 0.80002 0.00109 0.00000 -0.00480 -0.00501 0.79501 A26 2.33776 -0.00147 0.00000 -0.02921 -0.02908 2.30868 A27 1.70580 -0.00172 0.00000 0.00304 0.00294 1.70875 A28 0.80002 0.00109 0.00000 -0.00480 -0.00501 0.79501 A29 1.70580 -0.00172 0.00000 0.00304 0.00294 1.70875 A30 2.33776 -0.00147 0.00000 -0.02921 -0.02908 2.30868 D1 -2.91755 -0.00513 0.00000 -0.01021 -0.01058 -2.92813 D2 0.18589 -0.00157 0.00000 -0.03319 -0.03340 0.15249 D3 0.04562 -0.00394 0.00000 0.02510 0.02513 0.07075 D4 -3.13413 -0.00039 0.00000 0.00212 0.00232 -3.13181 D5 -1.39973 0.00754 0.00000 -0.04276 -0.04258 -1.44231 D6 2.77111 0.00759 0.00000 0.01650 0.01690 2.78801 D7 -0.07395 0.00403 0.00000 -0.04685 -0.04701 -0.12095 D8 1.77997 0.00402 0.00000 -0.01976 -0.01973 1.76025 D9 -0.33238 0.00406 0.00000 0.03950 0.03975 -0.29262 D10 3.10575 0.00051 0.00000 -0.02385 -0.02415 3.08160 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.96223 -0.00105 0.00000 -0.00236 -0.00255 -0.96479 D13 1.28845 0.00046 0.00000 -0.03628 -0.03570 1.25275 D14 -1.28845 -0.00046 0.00000 0.03628 0.03570 -1.25275 D15 0.89091 -0.00151 0.00000 0.03392 0.03315 0.92406 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 0.96223 0.00105 0.00000 0.00236 0.00255 0.96479 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.89091 0.00151 0.00000 -0.03392 -0.03315 -0.92406 D20 1.39973 -0.00754 0.00000 0.04276 0.04258 1.44231 D21 -1.77997 -0.00402 0.00000 0.01976 0.01973 -1.76025 D22 0.07395 -0.00403 0.00000 0.04685 0.04701 0.12095 D23 -3.10575 -0.00051 0.00000 0.02385 0.02415 -3.08160 D24 -2.77111 -0.00759 0.00000 -0.01650 -0.01690 -2.78801 D25 0.33238 -0.00406 0.00000 -0.03950 -0.03975 0.29262 D26 -0.04562 0.00394 0.00000 -0.02510 -0.02513 -0.07075 D27 2.91755 0.00513 0.00000 0.01021 0.01058 2.92813 D28 3.13413 0.00039 0.00000 -0.00212 -0.00232 3.13181 D29 -0.18589 0.00157 0.00000 0.03319 0.03340 -0.15249 D30 1.19018 -0.00220 0.00000 0.03625 0.03609 1.22626 D31 -1.98957 0.00135 0.00000 0.01327 0.01327 -1.97630 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.87574 0.00275 0.00000 0.01304 0.01307 0.88881 D34 -1.57022 0.00433 0.00000 0.03590 0.03559 -1.53463 D35 1.57022 -0.00433 0.00000 -0.03590 -0.03559 1.53463 D36 -0.69563 -0.00159 0.00000 -0.02286 -0.02252 -0.71815 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.87574 -0.00275 0.00000 -0.01304 -0.01307 -0.88881 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.69563 0.00159 0.00000 0.02286 0.02252 0.71815 D41 -1.19018 0.00220 0.00000 -0.03625 -0.03609 -1.22626 D42 1.98957 -0.00135 0.00000 -0.01327 -0.01327 1.97630 Item Value Threshold Converged? Maximum Force 0.031343 0.000450 NO RMS Force 0.004399 0.000300 NO Maximum Displacement 0.086608 0.001800 NO RMS Displacement 0.036019 0.001200 NO Predicted change in Energy= 6.712216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365293 -0.292407 0.668487 2 6 0 0.365394 0.403236 1.859062 3 6 0 1.414179 1.081808 2.450419 4 6 0 1.136964 -2.337474 2.877436 5 6 0 2.185749 -1.658902 3.468793 6 6 0 2.185850 -0.963259 4.659368 7 1 0 -0.568876 -0.601523 0.239832 8 1 0 -0.583803 0.469105 2.366266 9 1 0 3.134946 -1.724772 2.961589 10 1 0 1.300915 -0.822016 5.250987 11 1 0 3.120019 -0.654143 5.088023 12 1 0 1.250228 -0.433650 0.076868 13 1 0 1.234036 1.838924 3.188970 14 1 0 2.415162 1.041568 2.062675 15 1 0 0.135982 -2.297235 3.265180 16 1 0 1.317107 -3.094590 2.138885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378908 0.000000 3 C 2.482722 1.382068 0.000000 4 C 3.107608 3.023887 3.456975 0.000000 5 C 3.608750 3.187057 3.023887 1.382068 0.000000 6 C 4.437522 3.608750 3.107608 2.482722 1.378908 7 H 1.073298 2.122336 3.413620 3.588924 4.374036 8 H 2.088813 1.078225 2.091511 3.331549 3.662567 9 H 3.870524 3.662567 3.331549 2.091511 1.078225 10 H 4.706929 3.725801 3.388297 2.820857 2.158593 11 H 5.220313 4.374036 3.588924 3.413620 2.122336 12 H 1.073812 2.158593 2.820857 3.388297 3.725801 13 H 3.413227 2.141120 1.072909 4.189126 3.635773 14 H 2.815175 2.156495 1.074211 3.703451 3.053250 15 H 3.288576 3.053250 3.703451 1.074211 2.156495 16 H 3.304580 3.635773 4.189126 1.072909 2.141120 6 7 8 9 10 6 C 0.000000 7 H 5.220313 0.000000 8 H 3.870524 2.380796 0.000000 9 H 2.088813 4.731590 4.358509 0.000000 10 H 1.073812 5.353168 3.679778 3.069199 0.000000 11 H 1.073298 6.092263 4.731590 2.380796 1.834087 12 H 4.706929 1.834087 3.069199 3.679778 5.188921 13 H 3.304580 4.231275 2.420286 4.045378 3.367044 14 H 3.288576 3.863546 3.068170 2.996460 3.857438 15 H 2.815175 3.539067 2.996460 3.068170 2.734368 16 H 3.413227 3.657693 4.045378 2.420286 3.853574 11 12 13 14 15 11 H 0.000000 12 H 5.353168 0.000000 13 H 3.657693 3.853574 0.000000 14 H 3.539067 2.734368 1.816418 0.000000 15 H 3.863546 3.857438 4.280110 4.217616 0.000000 16 H 4.231275 3.367044 5.044714 4.280110 1.816418 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910278 0.335426 -1.995440 2 6 0 -0.910177 1.031069 -0.804865 3 6 0 0.138608 1.709641 -0.213509 4 6 0 -0.138608 -1.709641 0.213509 5 6 0 0.910177 -1.031069 0.804865 6 6 0 0.910278 -0.335426 1.995440 7 1 0 -1.844447 0.026310 -2.424096 8 1 0 -1.859374 1.096939 -0.297661 9 1 0 1.859374 -1.096939 0.297661 10 1 0 0.025343 -0.194183 2.587059 11 1 0 1.844447 -0.026310 2.424096 12 1 0 -0.025343 0.194183 -2.587059 13 1 0 -0.041535 2.466757 0.525042 14 1 0 1.139590 1.669402 -0.601253 15 1 0 -1.139590 -1.669402 0.601253 16 1 0 0.041535 -2.466757 -0.525042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7805326 2.2368556 1.7004151 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 210.2033529374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) 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= 4895620. SCF Done: E(RHF) = -231.525431953 A.U. after 11 cycles Convg = 0.2363D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010136350 -0.014453810 0.028985225 2 6 0.000329604 0.017507819 -0.003275934 3 6 0.003266907 -0.006832758 0.007469912 4 6 -0.003266907 0.006832758 -0.007469912 5 6 -0.000329604 -0.017507819 0.003275934 6 6 -0.010136350 0.014453810 -0.028985225 7 1 0.002368756 -0.005414795 0.001679039 8 1 -0.000430355 0.003343150 -0.003003336 9 1 0.000430355 -0.003343150 0.003003336 10 1 0.000697058 -0.003467935 -0.001052114 11 1 -0.002368756 0.005414795 -0.001679039 12 1 -0.000697058 0.003467935 0.001052114 13 1 -0.001328847 -0.004680617 0.002572303 14 1 -0.002781815 0.000619260 -0.003520071 15 1 0.002781815 -0.000619260 0.003520071 16 1 0.001328847 0.004680617 -0.002572303 ------------------------------------------------------------------- Cartesian Forces: Max 0.028985225 RMS 0.008428324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030056157 RMS 0.004057681 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 --- 0.01936 0.00466 0.01134 -0.00368 0.02145 Eigenvalues --- 0.02202 0.02287 0.02300 0.02807 0.03135 Eigenvalues --- 0.03139 0.03224 0.03765 0.04146 0.06081 Eigenvalues --- 0.06731 0.08965 0.09184 0.10104 0.11240 Eigenvalues --- 0.11778 0.12205 0.13427 0.14067 0.15972 Eigenvalues --- 0.16001 0.17201 0.22438 0.34327 0.34444 Eigenvalues --- 0.34444 0.34445 0.34451 0.34451 0.34451 Eigenvalues --- 0.34544 0.34618 0.35130 0.43869 0.45981 Eigenvalues --- 0.48345 0.483451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.01365 -0.00581 0.00416 -0.01278 0.00476 R6 R7 R8 R9 R10 1 0.62140 -0.00595 0.00186 -0.01278 0.00186 R11 R12 R13 R14 R15 1 -0.00595 -0.01365 0.00476 0.00416 -0.00581 R16 A1 A2 A3 A4 1 -0.31516 0.06488 -0.02004 -0.02662 -0.01121 A5 A6 A7 A8 A9 1 0.00719 0.00632 -0.06401 0.02176 0.00073 A10 A11 A12 A13 A14 1 -0.07967 -0.00431 0.01240 -0.06401 -0.00431 A15 A16 A17 A18 A19 1 -0.07967 0.00073 0.02176 0.01240 -0.01121 A20 A21 A22 A23 A24 1 0.00632 0.00719 -0.02004 0.06488 -0.02662 A25 A26 A27 A28 A29 1 0.06350 -0.11197 -0.02516 0.06350 -0.02516 A30 D1 D2 D3 D4 1 -0.11197 -0.11814 -0.06998 0.03386 0.08201 D5 D6 D7 D8 D9 1 0.01977 0.14757 -0.03782 -0.02841 0.09940 D10 D11 D12 D13 D14 1 -0.08600 0.00000 0.02235 -0.01769 0.01769 D15 D16 D17 D18 D19 1 0.04004 0.00000 -0.02235 0.00000 -0.04004 D20 D21 D22 D23 D24 1 -0.01977 0.02841 0.03782 0.08600 -0.14757 D25 D26 D27 D28 D29 1 -0.09940 -0.03386 0.11814 -0.08201 0.06998 D30 D31 D32 D33 D34 1 0.08785 0.13601 0.00000 0.04094 0.26889 D35 D36 D37 D38 D39 1 -0.26889 -0.22795 0.00000 -0.04094 0.00000 D40 D41 D42 1 0.22795 -0.08785 -0.13601 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.7679 Tangent TS vect // Eig F Eigenval 1 R1 0.03727 -0.01365 0.01304 0.01936 2 R2 -0.00007 -0.00581 0.00000 0.00466 3 R3 -0.00055 0.00416 0.00000 0.01134 4 R4 -0.03770 -0.01278 -0.03297 -0.00368 5 R5 -0.00148 0.00476 0.00000 0.02145 6 R6 0.65590 0.62140 -0.00485 0.02202 7 R7 -0.00434 -0.00595 0.00011 0.02287 8 R8 -0.00368 0.00186 0.00000 0.02300 9 R9 -0.03770 -0.01278 -0.00448 0.02807 10 R10 -0.00368 0.00186 0.00000 0.03135 11 R11 -0.00434 -0.00595 0.00076 0.03139 12 R12 0.03727 -0.01365 0.00000 0.03224 13 R13 -0.00148 0.00476 0.00450 0.03765 14 R14 -0.00055 0.00416 0.00000 0.04146 15 R15 -0.00007 -0.00581 0.00000 0.06081 16 R16 -0.62067 -0.31516 -0.00434 0.06731 17 A1 0.00494 0.06488 -0.00498 0.08965 18 A2 -0.00147 -0.02004 0.00000 0.09184 19 A3 -0.00919 -0.02662 0.00000 0.10104 20 A4 0.01995 -0.01121 -0.00375 0.11240 21 A5 -0.01642 0.00719 0.00000 0.11778 22 A6 -0.00361 0.00632 -0.00104 0.12205 23 A7 -0.10422 -0.06401 -0.00151 0.13427 24 A8 0.00117 0.02176 0.00000 0.14067 25 A9 -0.00051 0.00073 0.00000 0.15972 26 A10 0.03319 -0.07967 -0.00065 0.16001 27 A11 -0.00945 -0.00431 0.00000 0.17201 28 A12 0.01706 0.01240 0.00452 0.22438 29 A13 -0.10422 -0.06401 -0.00284 0.34327 30 A14 -0.00945 -0.00431 0.00000 0.34444 31 A15 0.03319 -0.07967 0.00000 0.34444 32 A16 -0.00051 0.00073 -0.00046 0.34445 33 A17 0.00117 0.02176 0.00000 0.34451 34 A18 0.01706 0.01240 0.00000 0.34451 35 A19 0.01995 -0.01121 0.00000 0.34451 36 A20 -0.00361 0.00632 0.00074 0.34544 37 A21 -0.01642 0.00719 0.00000 0.34618 38 A22 -0.00147 -0.02004 -0.00309 0.35130 39 A23 0.00494 0.06488 0.00177 0.43869 40 A24 -0.00919 -0.02662 0.00487 0.45981 41 A25 0.07497 0.06350 0.00000 0.48345 42 A26 -0.02823 -0.11197 0.00000 0.48345 43 A27 0.00085 -0.02516 0.000001000.00000 44 A28 0.07497 0.06350 0.000001000.00000 45 A29 0.00085 -0.02516 0.000001000.00000 46 A30 -0.02823 -0.11197 0.000001000.00000 47 D1 0.04703 -0.11814 0.000001000.00000 48 D2 0.04533 -0.06998 0.000001000.00000 49 D3 -0.00202 0.03386 0.000001000.00000 50 D4 -0.00372 0.08201 0.000001000.00000 51 D5 0.08186 0.01977 0.000001000.00000 52 D6 0.08152 0.14757 0.000001000.00000 53 D7 -0.01402 -0.03782 0.000001000.00000 54 D8 0.08395 -0.02841 0.000001000.00000 55 D9 0.08360 0.09940 0.000001000.00000 56 D10 -0.01193 -0.08600 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03591 0.02235 0.000001000.00000 59 D13 0.07283 -0.01769 0.000001000.00000 60 D14 -0.07283 0.01769 0.000001000.00000 61 D15 -0.03692 0.04004 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03591 -0.02235 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03692 -0.04004 0.000001000.00000 66 D20 -0.08186 -0.01977 0.000001000.00000 67 D21 -0.08395 0.02841 0.000001000.00000 68 D22 0.01402 0.03782 0.000001000.00000 69 D23 0.01193 0.08600 0.000001000.00000 70 D24 -0.08152 -0.14757 0.000001000.00000 71 D25 -0.08360 -0.09940 0.000001000.00000 72 D26 0.00202 -0.03386 0.000001000.00000 73 D27 -0.04703 0.11814 0.000001000.00000 74 D28 0.00372 -0.08201 0.000001000.00000 75 D29 -0.04533 0.06998 0.000001000.00000 76 D30 0.08678 0.08785 0.000001000.00000 77 D31 0.08508 0.13601 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.04954 0.04094 0.000001000.00000 80 D34 0.10049 0.26889 0.000001000.00000 81 D35 -0.10049 -0.26889 0.000001000.00000 82 D36 -0.05095 -0.22795 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04954 -0.04094 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05095 0.22795 0.000001000.00000 87 D41 -0.08678 -0.08785 0.000001000.00000 88 D42 -0.08508 -0.13601 0.000001000.00000 RFO could not converge Lambda in 999 iterations. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60576 0.00307 0.00000 0.00000 0.00000 2.60576 R2 2.02824 -0.00117 0.00000 0.00000 0.00000 2.02824 R3 2.02921 -0.00161 0.00000 0.00000 0.00000 2.02921 R4 2.61173 -0.00213 0.00000 0.00000 0.00000 2.61173 R5 2.03755 -0.00083 0.00000 0.00000 0.00000 2.03755 R6 6.53274 -0.00441 0.00000 0.00000 0.00000 6.53274 R7 2.02751 -0.00131 0.00000 0.00000 0.00000 2.02751 R8 2.02997 -0.00134 0.00000 0.00000 0.00000 2.02997 R9 2.61173 -0.00213 0.00000 0.00000 0.00000 2.61173 R10 2.02997 -0.00134 0.00000 0.00000 0.00000 2.02997 R11 2.02751 -0.00131 0.00000 0.00000 0.00000 2.02751 R12 2.60576 0.00307 0.00000 0.00000 0.00000 2.60576 R13 2.03755 -0.00083 0.00000 0.00000 0.00000 2.03755 R14 2.02921 -0.00161 0.00000 0.00000 0.00000 2.02921 R15 2.02824 -0.00117 0.00000 0.00000 0.00000 2.02824 R16 8.38570 -0.03006 0.00000 0.00000 0.00000 8.38570 A1 2.08311 0.00068 0.00000 0.00000 0.00000 2.08311 A2 2.14361 -0.00176 0.00000 0.00000 0.00000 2.14361 A3 2.04807 0.00113 0.00000 0.00000 0.00000 2.04807 A4 2.23596 0.00209 0.00000 0.00000 0.00000 2.23596 A5 2.02296 -0.00135 0.00000 0.00000 0.00000 2.02296 A6 2.02280 -0.00057 0.00000 0.00000 0.00000 2.02280 A7 1.05454 -0.00257 0.00000 0.00000 0.00000 1.05454 A8 2.11016 0.00076 0.00000 0.00000 0.00000 2.11016 A9 2.13446 -0.00195 0.00000 0.00000 0.00000 2.13446 A10 2.21365 0.00111 0.00000 0.00000 0.00000 2.21365 A11 1.65315 -0.00135 0.00000 0.00000 0.00000 1.65315 A12 2.01679 0.00160 0.00000 0.00000 0.00000 2.01679 A13 1.05454 -0.00257 0.00000 0.00000 0.00000 1.05454 A14 1.65315 -0.00135 0.00000 0.00000 0.00000 1.65315 A15 2.21365 0.00111 0.00000 0.00000 0.00000 2.21365 A16 2.13446 -0.00195 0.00000 0.00000 0.00000 2.13446 A17 2.11016 0.00076 0.00000 0.00000 0.00000 2.11016 A18 2.01679 0.00160 0.00000 0.00000 0.00000 2.01679 A19 2.23596 0.00209 0.00000 0.00000 0.00000 2.23596 A20 2.02280 -0.00057 0.00000 0.00000 0.00000 2.02280 A21 2.02296 -0.00135 0.00000 0.00000 0.00000 2.02296 A22 2.14361 -0.00176 0.00000 0.00000 0.00000 2.14361 A23 2.08311 0.00068 0.00000 0.00000 0.00000 2.08311 A24 2.04807 0.00113 0.00000 0.00000 0.00000 2.04807 A25 0.79501 0.00141 0.00000 0.00000 0.00000 0.79501 A26 2.30868 -0.00126 0.00000 0.00000 0.00000 2.30868 A27 1.70875 -0.00123 0.00000 0.00000 0.00000 1.70875 A28 0.79501 0.00141 0.00000 0.00000 0.00000 0.79501 A29 1.70875 -0.00123 0.00000 0.00000 0.00000 1.70875 A30 2.30868 -0.00126 0.00000 0.00000 0.00000 2.30868 D1 -2.92813 -0.00457 0.00000 0.00000 0.00000 -2.92813 D2 0.15249 -0.00102 0.00000 0.00000 0.00000 0.15249 D3 0.07075 -0.00411 0.00000 0.00000 0.00000 0.07075 D4 -3.13181 -0.00056 0.00000 0.00000 0.00000 -3.13181 D5 -1.44231 0.00695 0.00000 0.00000 0.00000 -1.44231 D6 2.78801 0.00683 0.00000 0.00000 0.00000 2.78801 D7 -0.12095 0.00447 0.00000 0.00000 0.00000 -0.12095 D8 1.76025 0.00342 0.00000 0.00000 0.00000 1.76025 D9 -0.29262 0.00331 0.00000 0.00000 0.00000 -0.29262 D10 3.08160 0.00095 0.00000 0.00000 0.00000 3.08160 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.96479 -0.00071 0.00000 0.00000 0.00000 -0.96479 D13 1.25275 0.00095 0.00000 0.00000 0.00000 1.25275 D14 -1.25275 -0.00095 0.00000 0.00000 0.00000 -1.25275 D15 0.92406 -0.00165 0.00000 0.00000 0.00000 0.92406 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.96479 0.00071 0.00000 0.00000 0.00000 0.96479 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.92406 0.00165 0.00000 0.00000 0.00000 -0.92406 D20 1.44231 -0.00695 0.00000 0.00000 0.00000 1.44231 D21 -1.76025 -0.00342 0.00000 0.00000 0.00000 -1.76025 D22 0.12095 -0.00447 0.00000 0.00000 0.00000 0.12095 D23 -3.08160 -0.00095 0.00000 0.00000 0.00000 -3.08160 D24 -2.78801 -0.00683 0.00000 0.00000 0.00000 -2.78801 D25 0.29262 -0.00331 0.00000 0.00000 0.00000 0.29262 D26 -0.07075 0.00411 0.00000 0.00000 0.00000 -0.07075 D27 2.92813 0.00457 0.00000 0.00000 0.00000 2.92813 D28 3.13181 0.00056 0.00000 0.00000 0.00000 3.13181 D29 -0.15249 0.00102 0.00000 0.00000 0.00000 -0.15249 D30 1.22626 -0.00233 0.00000 0.00000 0.00000 1.22626 D31 -1.97630 0.00122 0.00000 0.00000 0.00000 -1.97630 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.88881 0.00216 0.00000 0.00000 0.00000 0.88881 D34 -1.53463 0.00356 0.00000 0.00000 0.00000 -1.53463 D35 1.53463 -0.00356 0.00000 0.00000 0.00000 1.53463 D36 -0.71815 -0.00140 0.00000 0.00000 0.00000 -0.71815 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.88881 -0.00216 0.00000 0.00000 0.00000 -0.88881 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.71815 0.00140 0.00000 0.00000 0.00000 0.71815 D41 -1.22626 0.00233 0.00000 0.00000 0.00000 -1.22626 D42 1.97630 -0.00122 0.00000 0.00000 0.00000 1.97630 Item Value Threshold Converged? Maximum Force 0.030056 0.000450 NO RMS Force 0.004058 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 Optimization aborted. -- No acceptable step. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3789 1.3382 1.507 -DE/DX = 0.0031 ! ! R2 R(1,7) 1.0733 1.086 1.1003 -DE/DX = -0.0012 ! ! R3 R(1,12) 1.0738 1.0878 1.0986 -DE/DX = -0.0016 ! ! R4 R(2,3) 1.3821 1.507 1.3382 -DE/DX = -0.0021 ! ! R5 R(2,8) 1.0782 1.0917 1.0917 -DE/DX = -0.0008 ! ! R6 R(3,4) 3.457 1.5551 6.0391 -DE/DX = -0.0044 ! ! R7 R(3,13) 1.0729 1.1003 1.086 -DE/DX = -0.0013 ! ! R8 R(3,14) 1.0742 1.0986 1.0878 -DE/DX = -0.0013 ! ! R9 R(4,5) 1.3821 1.507 1.3382 -DE/DX = -0.0021 ! ! R10 R(4,15) 1.0742 1.0986 1.0878 -DE/DX = -0.0013 ! ! R11 R(4,16) 1.0729 1.1003 1.086 -DE/DX = -0.0013 ! ! R12 R(5,6) 1.3789 1.3382 1.507 -DE/DX = 0.0031 ! ! R13 R(5,9) 1.0782 1.0917 1.0917 -DE/DX = -0.0008 ! ! R14 R(6,10) 1.0738 1.0878 1.0986 -DE/DX = -0.0016 ! ! R15 R(6,11) 1.0733 1.086 1.1003 -DE/DX = -0.0012 ! ! R16 R(1,6) 4.4375 6.0391 1.5551 -DE/DX = -0.0301 ! ! A1 A(2,1,7) 119.3532 121.9983 109.9173 -DE/DX = 0.0007 ! ! A2 A(2,1,12) 122.8198 121.7088 109.8533 -DE/DX = -0.0018 ! ! A3 A(7,1,12) 117.3456 116.2926 106.696 -DE/DX = 0.0011 ! ! A4 A(1,2,3) 128.1111 125.2211 125.2211 -DE/DX = 0.0021 ! ! A5 A(1,2,8) 115.907 119.2001 115.5758 -DE/DX = -0.0013 ! ! A6 A(3,2,8) 115.8981 115.5758 119.2001 -DE/DX = -0.0006 ! ! A7 A(2,3,4) 60.4206 112.663 28.0884 -DE/DX = -0.0026 ! ! A8 A(2,3,13) 120.9035 109.9173 121.9983 -DE/DX = 0.0008 ! ! A9 A(2,3,14) 122.2953 109.8533 121.7088 -DE/DX = -0.002 ! ! A10 A(4,3,13) 126.8326 108.0701 145.5491 -DE/DX = 0.0011 ! ! A11 A(4,3,14) 94.7184 109.4503 96.0955 -DE/DX = -0.0013 ! ! A12 A(13,3,14) 115.5538 106.696 116.2926 -DE/DX = 0.0016 ! ! A13 A(3,4,5) 60.4206 112.663 28.0884 -DE/DX = -0.0026 ! ! A14 A(3,4,15) 94.7184 109.4503 96.0955 -DE/DX = -0.0013 ! ! A15 A(3,4,16) 126.8326 108.0701 145.5491 -DE/DX = 0.0011 ! ! A16 A(5,4,15) 122.2953 109.8533 121.7088 -DE/DX = -0.002 ! ! A17 A(5,4,16) 120.9035 109.9173 121.9983 -DE/DX = 0.0008 ! ! A18 A(15,4,16) 115.5538 106.696 116.2926 -DE/DX = 0.0016 ! ! A19 A(4,5,6) 128.1111 125.2211 125.2211 -DE/DX = 0.0021 ! ! A20 A(4,5,9) 115.8981 115.5758 119.2001 -DE/DX = -0.0006 ! ! A21 A(6,5,9) 115.907 119.2001 115.5758 -DE/DX = -0.0013 ! ! A22 A(5,6,10) 122.8198 121.7088 109.8533 -DE/DX = -0.0018 ! ! A23 A(5,6,11) 119.3532 121.9983 109.9173 -DE/DX = 0.0007 ! ! A24 A(10,6,11) 117.3456 116.2926 106.696 -DE/DX = 0.0011 ! ! A25 A(2,1,6) 45.5507 28.0884 112.663 -DE/DX = 0.0014 ! ! A26 A(6,1,7) 132.2778 145.5491 108.0701 -DE/DX = -0.0013 ! ! A27 A(6,1,12) 97.9039 96.0955 109.4503 -DE/DX = -0.0012 ! ! A28 A(1,6,5) 45.5507 28.0884 112.663 -DE/DX = 0.0014 ! ! A29 A(1,6,10) 97.9039 96.0955 109.4503 -DE/DX = -0.0012 ! ! A30 A(1,6,11) 132.2778 145.5491 108.0701 -DE/DX = -0.0013 ! ! D1 D(7,1,2,3) -167.7697 179.6368 -120.4627 -DE/DX = -0.0046 ! ! D2 D(7,1,2,8) 8.7372 0.294 60.1733 -DE/DX = -0.001 ! ! D3 D(12,1,2,3) 4.0537 -0.5987 -3.3521 -DE/DX = -0.0041 ! ! D4 D(12,1,2,8) -179.4394 -179.9415 177.2839 -DE/DX = -0.0006 ! ! D5 D(1,2,3,4) -82.6382 -118.9524 -26.2063 -DE/DX = 0.0069 ! ! D6 D(1,2,3,13) 159.7411 120.4627 -179.6368 -DE/DX = 0.0068 ! ! D7 D(1,2,3,14) -6.9302 3.3521 0.5987 -DE/DX = 0.0045 ! ! D8 D(8,2,3,4) 100.8546 60.4115 153.1365 -DE/DX = 0.0034 ! ! D9 D(8,2,3,13) -16.7661 -60.1733 -0.294 -DE/DX = 0.0033 ! ! D10 D(8,2,3,14) 176.5627 -177.2839 179.9415 -DE/DX = 0.0009 ! ! D11 D(2,3,4,5) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) -55.2784 -57.4688 -22.6949 -DE/DX = -0.0007 ! ! D13 D(2,3,4,16) 71.7771 58.3616 137.8912 -DE/DX = 0.0009 ! ! D14 D(13,3,4,5) -71.7771 -58.3616 -137.8912 -DE/DX = -0.0009 ! ! D15 D(13,3,4,15) 52.9445 64.1696 19.414 -DE/DX = -0.0017 ! ! D16 D(13,3,4,16) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 55.2784 57.4688 22.6949 -DE/DX = 0.0007 ! ! D18 D(14,3,4,15) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) -52.9445 -64.1696 -19.414 -DE/DX = 0.0017 ! ! D20 D(3,4,5,6) 82.6382 118.9524 26.2063 -DE/DX = -0.0069 ! ! D21 D(3,4,5,9) -100.8546 -60.4115 -153.1365 -DE/DX = -0.0034 ! ! D22 D(15,4,5,6) 6.9302 -3.3521 -0.5987 -DE/DX = -0.0045 ! ! D23 D(15,4,5,9) -176.5627 177.2839 -179.9415 -DE/DX = -0.0009 ! ! D24 D(16,4,5,6) -159.7411 -120.4627 179.6368 -DE/DX = -0.0068 ! ! D25 D(16,4,5,9) 16.7661 60.1733 0.294 -DE/DX = -0.0033 ! ! D26 D(4,5,6,10) -4.0537 0.5987 3.3521 -DE/DX = 0.0041 ! ! D27 D(4,5,6,11) 167.7697 -179.6368 120.4627 -DE/DX = 0.0046 ! ! D28 D(9,5,6,10) 179.4394 179.9415 -177.2839 -DE/DX = 0.0006 ! ! D29 D(9,5,6,11) -8.7372 -0.294 -60.1733 -DE/DX = 0.001 ! ! D30 D(6,1,2,3) 70.2597 26.2063 118.9524 -DE/DX = -0.0023 ! ! D31 D(6,1,2,8) -113.2334 -153.1365 -60.4115 -DE/DX = 0.0012 ! ! D32 D(2,1,6,5) 180.0 180.0 -180.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) 50.9252 22.6949 57.4688 -DE/DX = 0.0022 ! ! D34 D(2,1,6,11) -87.9279 -137.8912 -58.3616 -DE/DX = 0.0036 ! ! D35 D(7,1,6,5) 87.9279 137.8912 58.3616 -DE/DX = -0.0036 ! ! D36 D(7,1,6,10) -41.1469 -19.414 -64.1696 -DE/DX = -0.0014 ! ! D37 D(7,1,6,11) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) -50.9252 -22.6949 -57.4688 -DE/DX = -0.0022 ! ! D39 D(12,1,6,10) 180.0 -180.0 180.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) 41.1469 19.414 64.1696 -DE/DX = 0.0014 ! ! D41 D(4,5,6,1) -70.2597 -26.2063 -118.9524 -DE/DX = 0.0023 ! ! D42 D(9,5,6,1) 113.2334 153.1365 60.4115 -DE/DX = -0.0012 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365293 -0.292407 0.668487 2 6 0 0.365394 0.403236 1.859062 3 6 0 1.414179 1.081808 2.450419 4 6 0 1.136964 -2.337474 2.877436 5 6 0 2.185749 -1.658902 3.468793 6 6 0 2.185850 -0.963259 4.659368 7 1 0 -0.568876 -0.601523 0.239832 8 1 0 -0.583803 0.469105 2.366266 9 1 0 3.134946 -1.724772 2.961589 10 1 0 1.300915 -0.822016 5.250987 11 1 0 3.120019 -0.654143 5.088023 12 1 0 1.250228 -0.433650 0.076868 13 1 0 1.234036 1.838924 3.188970 14 1 0 2.415162 1.041568 2.062675 15 1 0 0.135982 -2.297235 3.265180 16 1 0 1.317107 -3.094590 2.138885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378908 0.000000 3 C 2.482722 1.382068 0.000000 4 C 3.107608 3.023887 3.456975 0.000000 5 C 3.608750 3.187057 3.023887 1.382068 0.000000 6 C 4.437522 3.608750 3.107608 2.482722 1.378908 7 H 1.073298 2.122336 3.413620 3.588924 4.374036 8 H 2.088813 1.078225 2.091511 3.331549 3.662567 9 H 3.870524 3.662567 3.331549 2.091511 1.078225 10 H 4.706929 3.725801 3.388297 2.820857 2.158593 11 H 5.220313 4.374036 3.588924 3.413620 2.122336 12 H 1.073812 2.158593 2.820857 3.388297 3.725801 13 H 3.413227 2.141120 1.072909 4.189126 3.635773 14 H 2.815175 2.156495 1.074211 3.703451 3.053250 15 H 3.288576 3.053250 3.703451 1.074211 2.156495 16 H 3.304580 3.635773 4.189126 1.072909 2.141120 6 7 8 9 10 6 C 0.000000 7 H 5.220313 0.000000 8 H 3.870524 2.380796 0.000000 9 H 2.088813 4.731590 4.358509 0.000000 10 H 1.073812 5.353168 3.679778 3.069199 0.000000 11 H 1.073298 6.092263 4.731590 2.380796 1.834087 12 H 4.706929 1.834087 3.069199 3.679778 5.188921 13 H 3.304580 4.231275 2.420286 4.045378 3.367044 14 H 3.288576 3.863546 3.068170 2.996460 3.857438 15 H 2.815175 3.539067 2.996460 3.068170 2.734368 16 H 3.413227 3.657693 4.045378 2.420286 3.853574 11 12 13 14 15 11 H 0.000000 12 H 5.353168 0.000000 13 H 3.657693 3.853574 0.000000 14 H 3.539067 2.734368 1.816418 0.000000 15 H 3.863546 3.857438 4.280110 4.217616 0.000000 16 H 4.231275 3.367044 5.044714 4.280110 1.816418 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910278 0.335426 -1.995440 2 6 0 -0.910177 1.031069 -0.804865 3 6 0 0.138608 1.709641 -0.213509 4 6 0 -0.138608 -1.709641 0.213509 5 6 0 0.910177 -1.031069 0.804865 6 6 0 0.910278 -0.335426 1.995440 7 1 0 -1.844447 0.026310 -2.424096 8 1 0 -1.859374 1.096939 -0.297661 9 1 0 1.859374 -1.096939 0.297661 10 1 0 0.025343 -0.194183 2.587059 11 1 0 1.844447 -0.026310 2.424096 12 1 0 -0.025343 0.194183 -2.587059 13 1 0 -0.041535 2.466757 0.525042 14 1 0 1.139590 1.669402 -0.601253 15 1 0 -1.139590 -1.669402 0.601253 16 1 0 0.041535 -2.466757 -0.525042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7805326 2.2368556 1.7004151 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.18791 -11.18791 -11.16841 -11.16825 -11.16032 Alpha occ. eigenvalues -- -11.16028 -1.06594 -1.05300 -0.91398 -0.90334 Alpha occ. eigenvalues -- -0.75165 -0.74822 -0.64739 -0.64658 -0.60184 Alpha occ. eigenvalues -- -0.59846 -0.53437 -0.53416 -0.50023 -0.49231 Alpha occ. eigenvalues -- -0.43807 -0.35581 -0.20195 Alpha virt. eigenvalues -- 0.02280 0.23227 0.24732 0.28421 0.29064 Alpha virt. eigenvalues -- 0.31584 0.32961 0.33159 0.35064 0.37957 Alpha virt. eigenvalues -- 0.38235 0.39567 0.41435 0.53842 0.54041 Alpha virt. eigenvalues -- 0.60110 0.60296 0.85382 0.86583 0.89896 Alpha virt. eigenvalues -- 0.93003 0.93838 0.97211 1.03399 1.04424 Alpha virt. eigenvalues -- 1.05166 1.07965 1.10382 1.10767 1.12970 Alpha virt. eigenvalues -- 1.13816 1.25823 1.29893 1.30743 1.32244 Alpha virt. eigenvalues -- 1.34816 1.35566 1.37407 1.39195 1.41830 Alpha virt. eigenvalues -- 1.42966 1.53352 1.55228 1.59582 1.71669 Alpha virt. eigenvalues -- 1.72124 1.79627 1.84924 1.95368 2.13164 Alpha virt. eigenvalues -- 2.21857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.261447 0.438392 -0.084077 0.048241 -0.000770 -0.000796 2 C 0.438392 5.196028 0.438524 -0.012147 -0.011691 -0.000770 3 C -0.084077 0.438524 5.296727 -0.018719 -0.012147 0.048241 4 C 0.048241 -0.012147 -0.018719 5.296727 0.438524 -0.084077 5 C -0.000770 -0.011691 -0.012147 0.438524 5.196028 0.438392 6 C -0.000796 -0.000770 0.048241 -0.084077 0.438392 5.261447 7 H 0.389354 -0.049569 0.002203 0.000537 0.000005 -0.000002 8 H -0.044826 0.402483 -0.040075 0.000362 0.000114 -0.000032 9 H -0.000032 0.000114 0.000362 -0.040075 0.402483 -0.044826 10 H 0.000002 0.000052 0.000008 0.001342 -0.046006 0.389306 11 H -0.000002 0.000005 0.000537 0.002203 -0.049569 0.389354 12 H 0.389306 -0.046006 0.001342 0.000008 0.000052 0.000002 13 H 0.002064 -0.048207 0.394144 0.000018 -0.000086 -0.000035 14 H 0.000951 -0.051936 0.395440 0.000181 0.000103 -0.000319 15 H -0.000319 0.000103 0.000181 0.395440 -0.051936 0.000951 16 H -0.000035 -0.000086 0.000018 0.394144 -0.048207 0.002064 7 8 9 10 11 12 1 C 0.389354 -0.044826 -0.000032 0.000002 -0.000002 0.389306 2 C -0.049569 0.402483 0.000114 0.000052 0.000005 -0.046006 3 C 0.002203 -0.040075 0.000362 0.000008 0.000537 0.001342 4 C 0.000537 0.000362 -0.040075 0.001342 0.002203 0.000008 5 C 0.000005 0.000114 0.402483 -0.046006 -0.049569 0.000052 6 C -0.000002 -0.000032 -0.044826 0.389306 0.389354 0.000002 7 H 0.457476 -0.001698 0.000000 0.000000 0.000000 -0.020843 8 H -0.001698 0.462382 0.000004 0.000025 0.000000 0.001985 9 H 0.000000 0.000004 0.462382 0.001985 -0.001698 0.000025 10 H 0.000000 0.000025 0.001985 0.449111 -0.020843 0.000000 11 H 0.000000 0.000000 -0.001698 -0.020843 0.457476 0.000000 12 H -0.020843 0.001985 0.000025 0.000000 0.000000 0.449111 13 H -0.000051 -0.001906 -0.000002 0.000047 -0.000003 -0.000003 14 H 0.000007 0.002116 0.000193 0.000006 -0.000001 0.001328 15 H -0.000001 0.000193 0.002116 0.001328 0.000007 0.000006 16 H -0.000003 -0.000002 -0.001906 -0.000003 -0.000051 0.000047 13 14 15 16 1 C 0.002064 0.000951 -0.000319 -0.000035 2 C -0.048207 -0.051936 0.000103 -0.000086 3 C 0.394144 0.395440 0.000181 0.000018 4 C 0.000018 0.000181 0.395440 0.394144 5 C -0.000086 0.000103 -0.051936 -0.048207 6 C -0.000035 -0.000319 0.000951 0.002064 7 H -0.000051 0.000007 -0.000001 -0.000003 8 H -0.001906 0.002116 0.000193 -0.000002 9 H -0.000002 0.000193 0.002116 -0.001906 10 H 0.000047 0.000006 0.001328 -0.000003 11 H -0.000003 -0.000001 0.000007 -0.000051 12 H -0.000003 0.001328 0.000006 0.000047 13 H 0.468060 -0.023452 0.000000 0.000000 14 H -0.023452 0.472996 0.000003 0.000000 15 H 0.000000 0.000003 0.472996 -0.023452 16 H 0.000000 0.000000 -0.023452 0.468060 Mulliken atomic charges: 1 1 C -0.398899 2 C -0.255289 3 C -0.422707 4 C -0.422707 5 C -0.255289 6 C -0.398899 7 H 0.222584 8 H 0.218875 9 H 0.218875 10 H 0.223640 11 H 0.222584 12 H 0.223640 13 H 0.209413 14 H 0.202384 15 H 0.202384 16 H 0.209413 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.047325 2 C -0.036415 3 C -0.010910 4 C -0.010910 5 C -0.036415 6 C 0.047325 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): = 757.6750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4379 YY= -42.1300 ZZ= -35.9532 XY= 0.7511 XZ= 0.1144 YZ= 3.0220 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4025 YY= -4.2896 ZZ= 1.8872 XY= 0.7511 XZ= 0.1144 YZ= 3.0220 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -193.4280 YYYY= -405.4800 ZZZZ= -421.8769 XXXY= 33.6137 XXXZ= -89.5378 YYYX= 40.2127 YYYZ= 89.9804 ZZZX= -93.0132 ZZZY= 75.3227 XXYY= -102.9728 XXZZ= -97.9719 YYZZ= -156.5033 XXYZ= 23.3798 YYXZ= -42.3761 ZZXY= 17.4515 N-N= 2.102033529374D+02 E-N=-9.582432160592D+02 KE= 2.308264166048D+02 Symmetry AG KE= 1.141877868001D+02 Symmetry AU KE= 1.166386298047D+02 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=1.37890846 B2=1.38206788 B3=3.10760835 B4=1.38206788 B5=4.43752152 B6=1.07329829 B7=1.07822541 B8=1.07822541 B9=4.70692869 B10=1.07329829 B11=1.07381227 B12=1.07290944 B13=1.07421127 B14=1.07421127 B15=1.07290944 A1=128.11111798 A2=73.63486463 A3=99.75709613 A4=45.55071106 A5=132.27782341 A6=115.90703939 A7=115.89806436 A8=38.38601245 A9=119.35324498 A10=97.90390429 A11=120.90348839 A12=122.29534847 A13=122.29534847 A14=120.90348839 D1=90.33591493 D2=-52.97280946 D3=70.25974127 D4=87.92792076 D5=-113.2333685 D6=176.50715628 D7=86.66953666 D8=167.76967655 D9=-50.92517714 D10=159.74106572 D11=-6.93016644 D12=6.93016644 D13=-159.74106572 IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Error termination request processed by link 9999. Error termination via Lnk1e in C:\G03W\l9999.exe at Wed Feb 18 13:58:07 2009. Job cpu time: 0 days 0 hours 2 minutes 21.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1