Entering Link 1 = C:\G03W\l1.exe PID= 3960. 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 12-Dec-2010 ****************************************** %chk=boat_opt.chk %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 3 A6 4 D5 0 H 5 B8 4 A7 3 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 15 D13 0 Variables: B1 1.33351 B2 1.50425 B3 1.54807 B4 1.50424 B5 1.33351 B6 1.08685 B7 1.09187 B8 1.09187 B9 1.08852 B10 1.08685 B11 1.08852 B12 1.09971 B13 1.09796 B14 2.17784 B15 2.75809 A1 125.28493 A2 112.67106 A3 112.67017 A4 125.28578 A5 121.87545 A6 115.72372 A7 115.72216 A8 121.64891 A9 121.87545 A10 121.64884 A11 109.78648 A12 109.73422 A13 95.95406 A14 114.0736 D1 -118.60571 D2 -179.99192 D3 118.60456 D4 179.57795 D5 60.60942 D6 -60.6144 D7 0.71614 D8 -179.58442 D9 -0.72019 D10 120.7428 D11 3.82511 D12 -142.35219 D13 13.98316 ------------------- 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 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 1 A6 6 D5 0 H 5 B8 6 A7 1 D6 0 H 6 B9 5 A8 1 D7 0 H 6 B10 5 A9 1 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 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 Variables: B1 1.50424 B2 1.33351 B3 3.59975 B4 2.54055 B5 1.50425 B6 1.09971 B7 1.09187 B8 1.09187 B9 1.09796 B10 1.09971 B11 1.09796 B12 1.08685 B13 1.08852 B14 1.08852 B15 1.08685 A1 125.28578 A2 142.90566 A3 145.78682 A4 34.21229 A5 109.78837 A6 115.72216 A7 115.72372 A8 109.73422 A9 109.78648 A10 109.73089 A11 121.87545 A12 121.64891 A13 121.64884 A14 121.87545 D1 144.71129 D2 118.59671 D3 0.01326 D4 -120.74138 D5 -60.6144 D6 60.60942 D7 122.43082 D8 -120.65149 D9 -3.82299 D10 -179.58442 D11 0.71614 D12 -0.72019 D13 179.57795 Iteration 1 RMS(Cart)= 0.14984248 RMS(Int)= 0.66535681 Iteration 2 RMS(Cart)= 0.13999510 RMS(Int)= 0.58886045 Iteration 3 RMS(Cart)= 0.12318027 RMS(Int)= 0.51775031 Iteration 4 RMS(Cart)= 0.09577765 RMS(Int)= 0.45331893 Iteration 5 RMS(Cart)= 0.08231269 RMS(Int)= 0.39396103 Iteration 6 RMS(Cart)= 0.07592827 RMS(Int)= 0.33874417 Iteration 7 RMS(Cart)= 0.07174727 RMS(Int)= 0.28758543 Iteration 8 RMS(Cart)= 0.06802216 RMS(Int)= 0.24105015 Iteration 9 RMS(Cart)= 0.06375385 RMS(Int)= 0.20064444 Iteration 10 RMS(Cart)= 0.05743351 RMS(Int)= 0.16772021 Iteration 11 RMS(Cart)= 0.05163937 RMS(Int)= 0.14290839 Iteration 12 RMS(Cart)= 0.04118060 RMS(Int)= 0.12697180 Iteration 13 RMS(Cart)= 0.02789515 RMS(Int)= 0.11631229 Iteration 14 RMS(Cart)= 0.02757071 RMS(Int)= 0.10868408 Iteration 15 RMS(Cart)= 0.02659895 RMS(Int)= 0.10400553 Iteration 16 RMS(Cart)= 0.02497450 RMS(Int)= 0.10211770 Iteration 17 RMS(Cart)= 0.00731355 RMS(Int)= 0.10205043 Iteration 18 RMS(Cart)= 0.00041433 RMS(Int)= 0.10205315 Iteration 19 RMS(Cart)= 0.00012893 RMS(Int)= 0.10205300 Iteration 20 RMS(Cart)= 0.00004304 RMS(Int)= 0.10205259 Iteration 21 RMS(Cart)= 0.00001542 RMS(Int)= 0.10205234 Iteration 22 RMS(Cart)= 0.00000569 RMS(Int)= 0.10205223 Iteration 23 RMS(Cart)= 0.00000213 RMS(Int)= 0.10205218 Iteration 24 RMS(Cart)= 0.00000080 RMS(Int)= 0.10205216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3802 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0869 1.0997 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.3802 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 3.8119 1.5481 6.0197 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0997 1.0869 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.3802 1.5042 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0997 1.0869 estimate D2E/DX2 ! ! R12 R(5,6) 1.3802 1.3335 1.5042 estimate D2E/DX2 ! ! R13 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0869 1.0997 estimate D2E/DX2 ! ! R16 R(1,6) 3.8119 6.0197 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,7) 112.2324 121.8755 109.7884 estimate D2E/DX2 ! ! A2 A(2,1,12) 130.5141 121.6488 109.7309 estimate D2E/DX2 ! ! A3 A(7,1,12) 112.8352 116.4751 106.6595 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6749 125.2849 125.2858 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.1287 118.9868 115.7222 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.1299 115.7237 118.9876 estimate D2E/DX2 ! ! A7 A(2,3,4) 55.0898 112.6711 28.1497 estimate D2E/DX2 ! ! A8 A(2,3,13) 112.2294 109.7865 121.8754 estimate D2E/DX2 ! ! A9 A(2,3,14) 130.5164 109.7342 121.6489 estimate D2E/DX2 ! ! A10 A(4,3,13) 137.5997 108.1902 145.4633 estimate D2E/DX2 ! ! A11 A(4,3,14) 100.5059 109.6111 96.0023 estimate D2E/DX2 ! ! A12 A(13,3,14) 112.8349 106.6582 116.475 estimate D2E/DX2 ! ! A13 A(3,4,5) 55.0844 112.6702 28.1446 estimate D2E/DX2 ! ! A14 A(3,4,15) 100.5086 109.6109 96.0074 estimate D2E/DX2 ! ! A15 A(3,4,16) 137.5978 108.1916 145.4581 estimate D2E/DX2 ! ! A16 A(5,4,15) 130.5142 109.7309 121.6488 estimate D2E/DX2 ! ! A17 A(5,4,16) 112.2324 109.7884 121.8755 estimate D2E/DX2 ! ! A18 A(15,4,16) 112.8351 106.6595 116.4751 estimate D2E/DX2 ! ! A19 A(4,5,6) 121.6749 125.2858 125.2849 estimate D2E/DX2 ! ! A20 A(4,5,9) 119.1287 115.7222 118.9868 estimate D2E/DX2 ! ! A21 A(6,5,9) 119.1299 118.9876 115.7237 estimate D2E/DX2 ! ! A22 A(5,6,10) 130.5163 121.6489 109.7342 estimate D2E/DX2 ! ! A23 A(5,6,11) 112.2295 121.8754 109.7865 estimate D2E/DX2 ! ! A24 A(10,6,11) 112.835 116.475 106.6582 estimate D2E/DX2 ! ! A25 A(2,1,6) 55.0844 28.1446 112.6702 estimate D2E/DX2 ! ! A26 A(6,1,7) 137.5978 145.4581 108.1916 estimate D2E/DX2 ! ! A27 A(6,1,12) 100.5085 96.0074 109.6109 estimate D2E/DX2 ! ! A28 A(1,6,5) 55.0898 28.1497 112.6711 estimate D2E/DX2 ! ! A29 A(1,6,10) 100.5058 96.0023 109.6111 estimate D2E/DX2 ! ! A30 A(1,6,11) 137.5998 145.4633 108.1902 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -155.9401 179.5779 -120.7414 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 27.0521 0.3863 60.0397 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.6838 -0.7202 -3.823 estimate D2E/DX2 ! ! D4 D(12,1,2,8) -178.6916 -179.9118 176.958 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -70.6238 -118.6057 -26.2088 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 155.9371 120.7428 -179.5844 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.6837 3.8251 0.7161 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 106.384 60.6094 152.9868 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -27.0552 -60.0421 -0.3888 estimate D2E/DX2 ! ! D10 D(8,2,3,14) 178.6914 -176.9598 179.9117 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -179.9953 -179.9919 -179.9968 estimate D2E/DX2 ! ! D12 D(2,3,4,15) -47.4417 -57.497 -22.8043 estimate D2E/DX2 ! ! D13 D(2,3,4,16) 94.5989 58.4434 137.8375 estimate D2E/DX2 ! ! D14 D(13,3,4,5) -94.5898 -58.4301 -137.8325 estimate D2E/DX2 ! ! D15 D(13,3,4,15) 37.9639 64.0649 19.36 estimate D2E/DX2 ! ! D16 D(13,3,4,16) -179.9955 -179.9947 -179.9982 estimate D2E/DX2 ! ! D17 D(14,3,4,5) 47.4482 57.5081 22.8087 estimate D2E/DX2 ! ! D18 D(14,3,4,15) -179.9981 -179.9969 -179.9988 estimate D2E/DX2 ! ! D19 D(14,3,4,16) -37.9575 -64.0566 -19.357 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 70.6243 118.6046 26.2069 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -106.3835 -60.6144 -152.9847 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.6838 -3.823 -0.7202 estimate D2E/DX2 ! ! D23 D(15,4,5,9) -178.6916 176.958 -179.9118 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -155.9401 -120.7414 179.5779 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 27.0521 60.0397 0.3863 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.6836 0.7161 3.8251 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 155.9371 -179.5844 120.7428 estimate D2E/DX2 ! ! D28 D(9,5,6,10) 178.6914 179.9117 -176.9598 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -27.0552 -0.3888 -60.0421 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 70.6243 26.2069 118.6046 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -106.3835 -152.9847 -60.6144 estimate D2E/DX2 ! ! D32 D(2,1,6,5) -179.9953 -179.9968 -179.9919 estimate D2E/DX2 ! ! D33 D(2,1,6,10) 47.4483 22.8087 57.5081 estimate D2E/DX2 ! ! D34 D(2,1,6,11) -94.5898 -137.8325 -58.4301 estimate D2E/DX2 ! ! D35 D(7,1,6,5) 94.5989 137.8375 58.4434 estimate D2E/DX2 ! ! D36 D(7,1,6,10) -37.9575 -19.357 -64.0566 estimate D2E/DX2 ! ! D37 D(7,1,6,11) -179.9955 -179.9982 -179.9947 estimate D2E/DX2 ! ! D38 D(12,1,6,5) -47.4418 -22.8043 -57.497 estimate D2E/DX2 ! ! D39 D(12,1,6,10) -179.9981 -179.9988 -179.9969 estimate D2E/DX2 ! ! D40 D(12,1,6,11) 37.9638 19.36 64.0649 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -70.6238 -26.2088 -118.6057 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 106.384 152.9868 60.6094 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 0.510215 -0.336457 0.931956 2 6 0 0.378248 0.516720 2.008787 3 6 0 1.440757 1.263261 2.476405 4 6 0 1.107073 -2.517370 2.831467 5 6 0 2.169475 -1.770714 3.299117 6 6 0 2.037359 -0.917496 4.375908 7 1 0 -0.443705 -0.520140 0.430397 8 1 0 -0.577916 0.566154 2.533659 9 1 0 3.125669 -1.820097 2.774294 10 1 0 1.175008 -0.707811 5.014307 11 1 0 2.991244 -0.733777 4.877515 12 1 0 1.372526 -0.546165 0.293514 13 1 0 1.113343 2.156727 3.014716 14 1 0 2.469350 1.339422 2.113963 15 1 0 0.078474 -2.593586 3.193878 16 1 0 1.434553 -3.410818 2.293162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380178 0.000000 3 C 2.410462 1.380186 0.000000 4 C 2.953095 3.227025 3.811900 0.000000 5 C 3.227025 3.178962 3.226900 1.380178 0.000000 6 C 3.811901 3.226900 2.952921 2.410462 1.380186 7 H 1.093281 2.059612 3.304219 3.486973 4.077033 8 H 2.136397 1.091872 2.136417 3.526472 3.687145 9 H 3.526472 3.687145 3.526296 2.136397 1.091872 10 H 4.152763 3.341773 3.224389 2.836179 2.249578 11 H 4.677693 4.076897 3.486760 3.304182 2.059583 12 H 1.093237 2.249550 2.836140 3.224488 3.341900 13 H 3.304182 2.059582 1.093279 4.677692 4.076897 14 H 2.836181 2.249579 1.093237 4.152765 3.341774 15 H 3.224488 3.341901 4.152812 1.093237 2.249551 16 H 3.486973 4.077033 4.677673 1.093281 2.059611 6 7 8 9 10 6 C 0.000000 7 H 4.677673 0.000000 8 H 3.526296 2.371025 0.000000 9 H 2.136417 4.463650 4.412329 0.000000 10 H 1.093237 4.864944 3.293834 3.171737 0.000000 11 H 1.093279 5.623289 4.463450 2.371012 1.821565 12 H 4.152810 1.821568 3.171708 3.294037 4.727687 13 H 3.486760 4.033450 2.371011 4.463450 3.493958 14 H 3.224389 3.844250 3.171738 3.293835 3.778686 15 H 2.836143 3.494091 3.294039 3.171709 2.841214 16 H 3.304219 3.918387 4.463650 2.371024 3.844248 11 12 13 14 15 11 H 0.000000 12 H 4.865029 0.000000 13 H 3.918105 3.844183 0.000000 14 H 3.493958 2.841214 1.821564 0.000000 15 H 3.844185 3.778705 4.865030 4.727690 0.000000 16 H 4.033450 3.494091 5.623288 4.864945 1.821568 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457822 1.205241 0.234406 2 6 0 -1.528996 -0.000019 -0.434306 3 6 0 -1.457717 -1.205222 0.234514 4 6 0 1.457822 1.205241 -0.234406 5 6 0 1.528996 -0.000019 0.434306 6 6 0 1.457717 -1.205222 -0.234514 7 1 0 -1.932234 2.016714 -0.323902 8 1 0 -1.595003 -0.000057 -1.524181 9 1 0 1.595003 -0.000057 1.524181 10 1 0 1.368509 -1.420567 -1.302613 11 1 0 1.932117 -2.016736 0.323740 12 1 0 -1.368634 1.420644 1.302495 13 1 0 -1.932118 -2.016736 -0.323742 14 1 0 -1.368509 -1.420570 1.302613 15 1 0 1.368635 1.420647 -1.302495 16 1 0 1.932234 2.016713 0.323903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4579459 2.4658478 1.8043013 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 211.3909390407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 4895564. SCF Done: E(RHF) = -231.515066138 A.U. after 11 cycles Convg = 0.5881D-08 -V/T = 2.0040 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17728 -11.17689 -11.17674 -11.17649 -11.17201 Alpha occ. eigenvalues -- -11.17172 -1.06879 -1.05461 -0.90926 -0.89501 Alpha occ. eigenvalues -- -0.74694 -0.74471 -0.63579 -0.63334 -0.60665 Alpha occ. eigenvalues -- -0.60130 -0.51622 -0.50733 -0.50104 -0.49564 Alpha occ. eigenvalues -- -0.43764 -0.34976 -0.21550 Alpha virt. eigenvalues -- 0.04937 0.19942 0.24911 0.28421 0.29080 Alpha virt. eigenvalues -- 0.31361 0.31568 0.32264 0.33740 0.37438 Alpha virt. eigenvalues -- 0.37771 0.39554 0.41651 0.52257 0.52653 Alpha virt. eigenvalues -- 0.58789 0.60201 0.86231 0.87582 0.92400 Alpha virt. eigenvalues -- 0.92455 0.96313 0.99014 1.03742 1.04134 Alpha virt. eigenvalues -- 1.05098 1.10487 1.10707 1.13830 1.14046 Alpha virt. eigenvalues -- 1.18231 1.23751 1.26764 1.29179 1.33037 Alpha virt. eigenvalues -- 1.33136 1.33221 1.37749 1.39039 1.39110 Alpha virt. eigenvalues -- 1.39819 1.48169 1.48293 1.57155 1.63128 Alpha virt. eigenvalues -- 1.67289 1.80684 1.80871 1.99631 2.08837 Alpha virt. eigenvalues -- 2.15243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282932 0.431709 -0.111900 0.063069 -0.005322 -0.003853 2 C 0.431709 5.208001 0.431676 -0.005322 -0.015723 -0.005325 3 C -0.111900 0.431676 5.282940 -0.003853 -0.005325 0.063100 4 C 0.063069 -0.005322 -0.003853 5.282932 0.431709 -0.111900 5 C -0.005322 -0.015723 -0.005325 0.431709 5.208001 0.431676 6 C -0.003853 -0.005325 0.063100 -0.111900 0.431676 5.282940 7 H 0.384609 -0.062428 0.004031 0.000362 0.000022 -0.000006 8 H -0.038182 0.408494 -0.038180 0.000095 0.000097 0.000095 9 H 0.000095 0.000097 0.000095 -0.038182 0.408494 -0.038180 10 H 0.000054 0.000057 -0.000946 -0.000370 -0.033588 0.389676 11 H -0.000006 0.000022 0.000362 0.004031 -0.062434 0.384609 12 H 0.389679 -0.033592 -0.000370 -0.000945 0.000057 0.000054 13 H 0.004031 -0.062434 0.384609 -0.000006 0.000022 0.000362 14 H -0.000370 -0.033587 0.389676 0.000054 0.000057 -0.000946 15 H -0.000945 0.000057 0.000054 0.389678 -0.033591 -0.000370 16 H 0.000362 0.000022 -0.000006 0.384609 -0.062429 0.004031 7 8 9 10 11 12 1 C 0.384609 -0.038182 0.000095 0.000054 -0.000006 0.389679 2 C -0.062428 0.408494 0.000097 0.000057 0.000022 -0.033592 3 C 0.004031 -0.038180 0.000095 -0.000946 0.000362 -0.000370 4 C 0.000362 0.000095 -0.038182 -0.000370 0.004031 -0.000945 5 C 0.000022 0.000097 0.408494 -0.033588 -0.062434 0.000057 6 C -0.000006 0.000095 -0.038180 0.389676 0.384609 0.000054 7 H 0.508952 -0.003146 0.000000 0.000000 0.000000 -0.027864 8 H -0.003146 0.440319 0.000003 0.000089 0.000000 0.001374 9 H 0.000000 0.000003 0.440319 0.001374 -0.003147 0.000088 10 H 0.000000 0.000089 0.001374 0.454732 -0.027864 0.000001 11 H 0.000000 0.000000 -0.003147 -0.027864 0.508957 0.000000 12 H -0.027864 0.001374 0.000088 0.000001 0.000000 0.454738 13 H -0.000137 -0.003147 0.000000 0.000014 -0.000001 0.000013 14 H 0.000013 0.001374 0.000089 0.000010 0.000014 0.000819 15 H 0.000014 0.000088 0.001374 0.000819 0.000013 0.000010 16 H -0.000001 0.000000 -0.003146 0.000013 -0.000137 0.000014 13 14 15 16 1 C 0.004031 -0.000370 -0.000945 0.000362 2 C -0.062434 -0.033587 0.000057 0.000022 3 C 0.384609 0.389676 0.000054 -0.000006 4 C -0.000006 0.000054 0.389678 0.384609 5 C 0.000022 0.000057 -0.033591 -0.062429 6 C 0.000362 -0.000946 -0.000370 0.004031 7 H -0.000137 0.000013 0.000014 -0.000001 8 H -0.003147 0.001374 0.000088 0.000000 9 H 0.000000 0.000089 0.001374 -0.003146 10 H 0.000014 0.000010 0.000819 0.000013 11 H -0.000001 0.000014 0.000013 -0.000137 12 H 0.000013 0.000819 0.000010 0.000014 13 H 0.508957 -0.027864 0.000000 0.000000 14 H -0.027864 0.454732 0.000001 0.000000 15 H 0.000000 0.000001 0.454737 -0.027864 16 H 0.000000 0.000000 -0.027864 0.508953 Mulliken atomic charges: 1 1 C -0.395962 2 C -0.261723 3 C -0.395961 4 C -0.395962 5 C -0.261723 6 C -0.395961 7 H 0.195579 8 H 0.230628 9 H 0.230628 10 H 0.215931 11 H 0.195582 12 H 0.215926 13 H 0.195582 14 H 0.215932 15 H 0.215926 16 H 0.195579 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015543 2 C -0.031095 3 C 0.015552 4 C 0.015543 5 C -0.031095 6 C 0.015552 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): = 731.5868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6251 YY= -38.0927 ZZ= -34.9141 XY= 0.0000 XZ= 0.8212 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7478 YY= -0.2154 ZZ= 2.9632 XY= 0.0000 XZ= 0.8212 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0004 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -636.8502 YYYY= -331.6001 ZZZZ= -91.0515 XXXY= 0.0000 XXXZ= 10.3506 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.4565 ZZZY= 0.0000 XXYY= -134.6112 XXZZ= -107.6023 YYZZ= -66.1823 XXYZ= 0.0000 YYXZ= -0.2613 ZZXY= 0.0000 N-N= 2.113909390407D+02 E-N=-9.604603522794D+02 KE= 2.305896428427D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031414482 -0.018803382 -0.005482138 2 6 0.038523037 -0.006461815 -0.016544169 3 6 -0.009700449 0.018519605 0.030570994 4 6 0.009708214 -0.018519768 -0.030549708 5 6 -0.038537946 0.006436180 0.016519420 6 6 0.031419479 0.018825484 0.005482031 7 1 0.011081008 -0.016946432 0.006188435 8 1 0.009484835 0.007478521 -0.013456881 9 1 -0.009483086 -0.007475513 0.013459785 10 1 0.005077854 -0.012934614 -0.019258188 11 1 -0.011080947 0.016947688 -0.006185142 12 1 -0.005077027 0.012931691 0.019256895 13 1 0.013402954 -0.012955070 0.010039644 14 1 -0.019717517 -0.012237645 -0.005043148 15 1 0.019714798 0.012237317 0.005041302 16 1 -0.013400724 0.012957754 -0.010039134 ------------------------------------------------------------------- Cartesian Forces: Max 0.038537946 RMS 0.016947172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034118671 RMS 0.011669741 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 --- 0.01882 0.00988 0.01050 0.00487 0.02058 Eigenvalues --- 0.02060 0.02147 0.02168 0.02353 0.02353 Eigenvalues --- 0.02909 0.03321 0.03348 0.03477 0.06828 Eigenvalues --- 0.07000 0.10180 0.10314 0.10614 0.10795 Eigenvalues --- 0.11319 0.12132 0.13369 0.13529 0.15969 Eigenvalues --- 0.15977 0.16724 0.21574 0.34436 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34597 0.34597 0.43869 0.46053 Eigenvalues --- 0.49069 0.490691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.03752 0.00176 0.00129 -0.03752 0.00000 R6 R7 R8 R9 R10 1 0.64195 -0.00176 -0.00129 -0.03752 -0.00129 R11 R12 R13 R14 R15 1 -0.00176 0.03752 0.00000 0.00129 0.00176 R16 A1 A2 A3 A4 1 -0.64195 -0.01243 -0.00427 -0.00863 0.00000 A5 A6 A7 A8 A9 1 -0.00253 0.00253 -0.08521 0.01243 0.00427 A10 A11 A12 A13 A14 1 0.01810 0.00226 0.00863 -0.08522 0.00226 A15 A16 A17 A18 A19 1 0.01809 0.00427 0.01243 0.00863 0.00000 A20 A21 A22 A23 A24 1 0.00253 -0.00253 -0.00427 -0.01243 -0.00863 A25 A26 A27 A28 A29 1 0.08522 -0.01809 -0.00226 0.08521 -0.00226 A30 D1 D2 D3 D4 1 -0.01810 0.06094 0.06086 -0.01166 -0.01174 D5 D6 D7 D8 D9 1 0.08429 0.06093 -0.01167 0.08422 0.06086 D10 D11 D12 D13 D14 1 -0.01174 -0.00001 0.03685 0.09178 -0.09179 D15 D16 D17 D18 D19 1 -0.05493 -0.00001 -0.03686 0.00000 0.05492 D20 D21 D22 D23 D24 1 -0.08429 -0.08421 0.01166 0.01174 -0.06094 D25 D26 D27 D28 D29 1 -0.06086 0.01167 -0.06093 0.01174 -0.06086 D30 D31 D32 D33 D34 1 0.08429 0.08421 0.00001 0.03686 0.09179 D35 D36 D37 D38 D39 1 -0.09178 -0.05492 0.00001 -0.03685 0.00000 D40 D41 D42 1 0.05493 -0.08429 -0.08422 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03752 0.03752 0.00000 0.01882 2 R2 0.00176 0.00176 -0.01841 0.00988 3 R3 0.00129 0.00129 0.00000 0.01050 4 R4 -0.03752 -0.03752 0.00000 0.00487 5 R5 0.00000 0.00000 -0.00021 0.02058 6 R6 0.64195 0.64195 0.01152 0.02060 7 R7 -0.00176 -0.00176 0.00000 0.02147 8 R8 -0.00129 -0.00129 0.00000 0.02168 9 R9 -0.03752 -0.03752 -0.00587 0.02353 10 R10 -0.00129 -0.00129 0.00000 0.02353 11 R11 -0.00176 -0.00176 -0.00997 0.02909 12 R12 0.03752 0.03752 0.00000 0.03321 13 R13 0.00000 0.00000 -0.00001 0.03348 14 R14 0.00129 0.00129 0.00000 0.03477 15 R15 0.00176 0.00176 -0.00003 0.06828 16 R16 -0.64195 -0.64195 0.01464 0.07000 17 A1 -0.01243 -0.01243 0.00000 0.10180 18 A2 -0.00427 -0.00427 0.00000 0.10314 19 A3 -0.00863 -0.00863 -0.00498 0.10614 20 A4 0.00000 0.00000 0.00000 0.10795 21 A5 -0.00253 -0.00253 0.00000 0.11319 22 A6 0.00253 0.00253 0.00000 0.12132 23 A7 -0.08521 -0.08521 -0.02072 0.13369 24 A8 0.01243 0.01243 0.00000 0.13529 25 A9 0.00427 0.00427 0.00000 0.15969 26 A10 0.01810 0.01810 0.00000 0.15977 27 A11 0.00226 0.00226 0.00000 0.16724 28 A12 0.00863 0.00863 0.03315 0.21574 29 A13 -0.08522 -0.08522 0.00000 0.34436 30 A14 0.00226 0.00226 -0.00683 0.34436 31 A15 0.01809 0.01809 0.00000 0.34436 32 A16 0.00427 0.00427 -0.00683 0.34436 33 A17 0.01243 0.01243 0.00000 0.34441 34 A18 0.00863 0.00863 -0.01254 0.34441 35 A19 0.00000 0.00000 -0.00005 0.34441 36 A20 0.00253 0.00253 -0.01254 0.34441 37 A21 -0.00253 -0.00253 -0.00250 0.34597 38 A22 -0.00427 -0.00427 -0.00990 0.34597 39 A23 -0.01243 -0.01243 0.01056 0.43869 40 A24 -0.00863 -0.00863 0.00000 0.46053 41 A25 0.08522 0.08522 0.00000 0.49069 42 A26 -0.01809 -0.01809 0.00000 0.49069 43 A27 -0.00226 -0.00226 0.000001000.00000 44 A28 0.08521 0.08521 0.000001000.00000 45 A29 -0.00226 -0.00226 0.000001000.00000 46 A30 -0.01810 -0.01810 0.000001000.00000 47 D1 0.06094 0.06094 0.000001000.00000 48 D2 0.06086 0.06086 0.000001000.00000 49 D3 -0.01166 -0.01166 0.000001000.00000 50 D4 -0.01174 -0.01174 0.000001000.00000 51 D5 0.08429 0.08429 0.000001000.00000 52 D6 0.06093 0.06093 0.000001000.00000 53 D7 -0.01167 -0.01167 0.000001000.00000 54 D8 0.08422 0.08422 0.000001000.00000 55 D9 0.06086 0.06086 0.000001000.00000 56 D10 -0.01174 -0.01174 0.000001000.00000 57 D11 -0.00001 -0.00001 0.000001000.00000 58 D12 0.03685 0.03685 0.000001000.00000 59 D13 0.09178 0.09178 0.000001000.00000 60 D14 -0.09179 -0.09179 0.000001000.00000 61 D15 -0.05493 -0.05493 0.000001000.00000 62 D16 -0.00001 -0.00001 0.000001000.00000 63 D17 -0.03686 -0.03686 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05492 0.05492 0.000001000.00000 66 D20 -0.08429 -0.08429 0.000001000.00000 67 D21 -0.08421 -0.08421 0.000001000.00000 68 D22 0.01166 0.01166 0.000001000.00000 69 D23 0.01174 0.01174 0.000001000.00000 70 D24 -0.06094 -0.06094 0.000001000.00000 71 D25 -0.06086 -0.06086 0.000001000.00000 72 D26 0.01167 0.01167 0.000001000.00000 73 D27 -0.06093 -0.06093 0.000001000.00000 74 D28 0.01174 0.01174 0.000001000.00000 75 D29 -0.06086 -0.06086 0.000001000.00000 76 D30 0.08429 0.08429 0.000001000.00000 77 D31 0.08421 0.08421 0.000001000.00000 78 D32 0.00001 0.00001 0.000001000.00000 79 D33 0.03686 0.03686 0.000001000.00000 80 D34 0.09179 0.09179 0.000001000.00000 81 D35 -0.09178 -0.09178 0.000001000.00000 82 D36 -0.05492 -0.05492 0.000001000.00000 83 D37 0.00001 0.00001 0.000001000.00000 84 D38 -0.03685 -0.03685 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05493 0.05493 0.000001000.00000 87 D41 -0.08429 -0.08429 0.000001000.00000 88 D42 -0.08422 -0.08422 0.000001000.00000 RFO step: Lambda0=1.882251331D-02 Lambda=-2.60483122D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.04829116 RMS(Int)= 0.00450586 Iteration 2 RMS(Cart)= 0.00684495 RMS(Int)= 0.00025722 Iteration 3 RMS(Cart)= 0.00000925 RMS(Int)= 0.00025716 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60816 0.01022 0.00000 -0.00374 -0.00410 2.60405 R2 2.06600 -0.00966 0.00000 -0.00506 -0.00506 2.06094 R3 2.06592 -0.01773 0.00000 -0.00894 -0.00894 2.05698 R4 2.60817 0.01023 0.00000 0.00978 0.00950 2.61767 R5 2.06334 -0.01444 0.00000 -0.00706 -0.00706 2.05628 R6 7.20345 -0.02464 0.00000 -0.24248 -0.24263 6.96081 R7 2.06600 -0.00966 0.00000 -0.00443 -0.00443 2.06157 R8 2.06592 -0.01773 0.00000 -0.00848 -0.00848 2.05744 R9 2.60816 0.01022 0.00000 0.00978 0.00949 2.61765 R10 2.06592 -0.01773 0.00000 -0.00848 -0.00848 2.05744 R11 2.06600 -0.00966 0.00000 -0.00443 -0.00443 2.06157 R12 2.60817 0.01023 0.00000 -0.00374 -0.00410 2.60407 R13 2.06334 -0.01444 0.00000 -0.00706 -0.00706 2.05628 R14 2.06592 -0.01773 0.00000 -0.00894 -0.00894 2.05698 R15 2.06600 -0.00966 0.00000 -0.00506 -0.00506 2.06094 R16 7.20345 -0.02464 0.00000 -0.01125 -0.01063 7.19281 A1 1.95883 0.01473 0.00000 0.02449 0.02439 1.98322 A2 2.27790 -0.01556 0.00000 -0.02019 -0.02043 2.25747 A3 1.96934 0.00440 0.00000 0.00745 0.00741 1.97676 A4 2.12363 0.03412 0.00000 0.02405 0.02373 2.14735 A5 2.07919 -0.01712 0.00000 -0.01189 -0.01179 2.06740 A6 2.07921 -0.01712 0.00000 -0.01281 -0.01268 2.06653 A7 0.96150 -0.01192 0.00000 0.00436 0.00371 0.96521 A8 1.95877 0.01473 0.00000 0.02002 0.02069 1.97946 A9 2.27794 -0.01557 0.00000 -0.02174 -0.02187 2.25607 A10 2.40157 0.00097 0.00000 -0.00850 -0.00848 2.39309 A11 1.75416 -0.00525 0.00000 -0.00899 -0.00885 1.74531 A12 1.96934 0.00440 0.00000 0.00434 0.00403 1.97337 A13 0.96140 -0.01192 0.00000 0.00435 0.00370 0.96511 A14 1.75421 -0.00525 0.00000 -0.00899 -0.00885 1.74536 A15 2.40153 0.00097 0.00000 -0.00849 -0.00847 2.39306 A16 2.27790 -0.01556 0.00000 -0.02173 -0.02186 2.25604 A17 1.95882 0.01473 0.00000 0.02002 0.02068 1.97951 A18 1.96934 0.00440 0.00000 0.00434 0.00403 1.97337 A19 2.12363 0.03412 0.00000 0.02405 0.02373 2.14735 A20 2.07919 -0.01712 0.00000 -0.01280 -0.01268 2.06651 A21 2.07921 -0.01712 0.00000 -0.01190 -0.01180 2.06741 A22 2.27794 -0.01557 0.00000 -0.02020 -0.02044 2.25750 A23 1.95877 0.01473 0.00000 0.02450 0.02440 1.98317 A24 1.96934 0.00440 0.00000 0.00745 0.00741 1.97675 A25 0.96140 -0.01192 0.00000 -0.02635 -0.02648 0.93492 A26 2.40153 0.00097 0.00000 -0.00198 -0.00188 2.39965 A27 1.75420 -0.00525 0.00000 -0.00817 -0.00829 1.74591 A28 0.96150 -0.01192 0.00000 -0.02634 -0.02647 0.93503 A29 1.75416 -0.00525 0.00000 -0.00817 -0.00829 1.74586 A30 2.40157 0.00097 0.00000 -0.00198 -0.00188 2.39969 D1 -2.72167 -0.01279 0.00000 -0.05233 -0.05245 -2.77411 D2 0.47215 -0.00960 0.00000 -0.03721 -0.03717 0.43498 D3 -0.02939 -0.00030 0.00000 -0.01570 -0.01589 -0.04528 D4 -3.11876 0.00290 0.00000 -0.00058 -0.00062 -3.11937 D5 -1.23262 0.00669 0.00000 0.00805 0.00859 -1.22403 D6 2.72162 0.01279 0.00000 0.03037 0.03073 2.75234 D7 0.02939 0.00030 0.00000 0.01990 0.01981 0.04919 D8 1.85675 0.00350 0.00000 -0.00704 -0.00666 1.85009 D9 -0.47220 0.00959 0.00000 0.01528 0.01548 -0.45672 D10 3.11875 -0.00290 0.00000 0.00481 0.00457 3.12332 D11 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D12 -0.82801 -0.01121 0.00000 -0.02254 -0.02249 -0.85050 D13 1.65106 -0.01020 0.00000 -0.04534 -0.04495 1.60611 D14 -1.65090 0.01020 0.00000 0.04534 0.04494 -1.60596 D15 0.66259 -0.00100 0.00000 0.02281 0.02247 0.68506 D16 -3.14151 0.00000 0.00000 0.00001 0.00001 -3.14151 D17 0.82813 0.01120 0.00000 0.02252 0.02248 0.85060 D18 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D19 -0.66248 0.00100 0.00000 -0.02281 -0.02246 -0.68495 D20 1.23263 -0.00670 0.00000 -0.00806 -0.00860 1.22403 D21 -1.85674 -0.00350 0.00000 0.00703 0.00664 -1.85010 D22 -0.02939 -0.00030 0.00000 -0.01990 -0.01981 -0.04919 D23 -3.11876 0.00290 0.00000 -0.00481 -0.00456 -3.12332 D24 -2.72167 -0.01279 0.00000 -0.03038 -0.03073 -2.75240 D25 0.47215 -0.00960 0.00000 -0.01528 -0.01549 0.45665 D26 0.02939 0.00030 0.00000 0.01570 0.01589 0.04528 D27 2.72162 0.01279 0.00000 0.05232 0.05244 2.77405 D28 3.11875 -0.00290 0.00000 0.00058 0.00062 3.11937 D29 -0.47220 0.00959 0.00000 0.03720 0.03716 -0.43504 D30 1.23263 -0.00670 0.00000 -0.03842 -0.03822 1.19441 D31 -1.85674 -0.00350 0.00000 -0.02331 -0.02294 -1.87969 D32 -3.14151 0.00000 0.00000 -0.00002 -0.00002 -3.14153 D33 0.82813 0.01120 0.00000 0.00924 0.00901 0.83714 D34 -1.65090 0.01020 0.00000 0.01227 0.01216 -1.63874 D35 1.65106 -0.01020 0.00000 -0.01229 -0.01218 1.63889 D36 -0.66248 0.00100 0.00000 -0.00302 -0.00314 -0.66563 D37 -3.14151 0.00000 0.00000 0.00001 0.00001 -3.14151 D38 -0.82801 -0.01121 0.00000 -0.00926 -0.00903 -0.83705 D39 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D40 0.66259 -0.00100 0.00000 0.00303 0.00315 0.66574 D41 -1.23262 0.00669 0.00000 0.03841 0.03820 -1.19441 D42 1.85675 0.00350 0.00000 0.02329 0.02293 1.87968 Item Value Threshold Converged? Maximum Force 0.034119 0.000450 NO RMS Force 0.011670 0.000300 NO Maximum Displacement 0.146448 0.001800 NO RMS Displacement 0.054350 0.001200 NO Predicted change in Energy=-1.766988D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502109 -0.375816 0.932484 2 6 0 0.388277 0.472943 2.012091 3 6 0 1.453697 1.200707 2.516128 4 6 0 1.094129 -2.454829 2.791759 5 6 0 2.159444 -1.726941 3.295809 6 6 0 2.045470 -0.878120 4.375367 7 1 0 -0.447623 -0.585080 0.438892 8 1 0 -0.567111 0.527681 2.530047 9 1 0 3.114860 -1.781633 2.777901 10 1 0 1.180253 -0.672055 5.002889 11 1 0 2.995167 -0.668816 4.869006 12 1 0 1.367287 -0.581904 0.304917 13 1 0 1.147670 2.079230 3.085942 14 1 0 2.478453 1.263066 2.153681 15 1 0 0.069366 -2.517241 3.154175 16 1 0 1.400225 -3.333337 2.221957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378006 0.000000 3 C 2.428759 1.385212 0.000000 4 C 2.851261 3.110942 3.683504 0.000000 5 C 3.187100 3.102330 3.110804 1.385201 0.000000 6 C 3.806273 3.186963 2.851050 2.428760 1.378017 7 H 1.090603 2.071979 3.334511 3.377713 4.032694 8 H 2.124087 1.088137 2.129982 3.423972 3.619919 9 H 3.494046 3.619922 3.423790 2.129962 1.088137 10 H 4.137128 3.298957 3.125057 2.841618 2.232872 11 H 4.668768 4.032549 3.377466 3.334478 2.071958 12 H 1.088506 2.232847 2.841588 3.125196 3.299099 13 H 3.328870 2.076051 1.090937 4.543908 3.943940 14 H 2.843095 2.239012 1.088752 4.018239 3.216577 15 H 3.115908 3.216716 4.018285 1.088752 2.238986 16 H 3.349072 3.944091 4.543891 1.090938 2.076074 6 7 8 9 10 6 C 0.000000 7 H 4.668749 0.000000 8 H 3.493861 2.371802 0.000000 9 H 2.124106 4.426510 4.353306 0.000000 10 H 1.088507 4.846402 3.256931 3.150307 0.000000 11 H 1.090602 5.611214 4.426303 2.371794 1.819848 12 H 4.137177 1.819851 3.150282 3.257148 4.702557 13 H 3.348818 4.080488 2.378402 4.344075 3.353403 14 H 3.115773 3.862391 3.155615 3.172516 3.680761 15 H 2.843064 3.372431 3.172726 3.155588 2.838402 16 H 3.328905 3.761220 4.344282 2.378410 3.855437 11 12 13 14 15 11 H 0.000000 12 H 4.846489 0.000000 13 H 3.760893 3.855381 0.000000 14 H 3.372262 2.838403 1.818300 0.000000 15 H 3.862335 3.680816 4.721752 4.592974 0.000000 16 H 4.080488 3.353582 5.486906 4.721669 1.818304 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502891 1.144169 -0.233014 2 6 0 1.491634 -0.069271 0.419931 3 6 0 1.306734 -1.276656 -0.233404 4 6 0 -1.306855 1.276682 0.233308 5 6 0 -1.491636 0.069239 -0.419931 6 6 0 -1.502767 -1.144163 0.233109 7 1 0 2.004646 1.935923 0.324466 8 1 0 1.570551 -0.074774 1.505188 9 1 0 -1.570560 0.074671 -1.505188 10 1 0 -1.416597 -1.355920 1.297336 11 1 0 -2.004509 -1.935961 -0.324316 12 1 0 1.416747 1.355984 -1.297232 13 1 0 1.695608 -2.132842 0.319646 14 1 0 1.190841 -1.473415 -1.297940 15 1 0 -1.190978 1.473500 1.297834 16 1 0 -1.695751 2.132827 -0.319794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4301359 2.6188215 1.8729650 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.3835920755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.532906713 A.U. after 12 cycles Convg = 0.4840D-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 -0.024384278 -0.018819061 0.000401759 2 6 0.035095010 0.000211281 -0.012924124 3 6 -0.011243334 0.010793048 0.026694397 4 6 0.011255266 -0.010794285 -0.026668067 5 6 -0.035111203 -0.000240383 0.012897056 6 6 0.024387079 0.018846709 -0.000402854 7 1 0.009975123 -0.014500593 0.006440396 8 1 0.006976165 0.007431775 -0.011346414 9 1 -0.006974427 -0.007429031 0.011349176 10 1 0.003590406 -0.011663527 -0.015821949 11 1 -0.009975261 0.014501131 -0.006437943 12 1 -0.003589607 0.011660262 0.015821420 13 1 0.010759432 -0.012777141 0.008208574 14 1 -0.016557052 -0.010129511 -0.005621096 15 1 0.016554525 0.010129709 0.005618891 16 1 -0.010757844 0.012779616 -0.008209222 ------------------------------------------------------------------- Cartesian Forces: Max 0.035111203 RMS 0.014493109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027125356 RMS 0.009966961 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 --- 0.01976 0.00496 0.01039 0.00062 0.02068 Eigenvalues --- 0.02151 0.02186 0.02319 0.02344 0.02354 Eigenvalues --- 0.02886 0.03306 0.03323 0.03441 0.06790 Eigenvalues --- 0.06923 0.10154 0.10185 0.10539 0.10747 Eigenvalues --- 0.11458 0.12253 0.13316 0.13589 0.15955 Eigenvalues --- 0.15964 0.16873 0.21842 0.34393 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34479 0.34597 0.34633 0.43671 0.46098 Eigenvalues --- 0.49069 0.490691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.03733 -0.00172 -0.00123 0.03758 0.00005 R6 R7 R8 R9 R10 1 -0.64378 0.00179 0.00135 0.03758 0.00135 R11 R12 R13 R14 R15 1 0.00179 -0.03733 0.00005 -0.00123 -0.00172 R16 A1 A2 A3 A4 1 0.64432 0.01022 0.00281 0.00952 -0.00194 A5 A6 A7 A8 A9 1 0.00304 -0.00106 0.08542 -0.01037 -0.00495 A10 A11 A12 A13 A14 1 -0.01931 -0.00129 -0.00956 0.08542 -0.00130 A15 A16 A17 A18 A19 1 -0.01930 -0.00495 -0.01037 -0.00955 -0.00193 A20 A21 A22 A23 A24 1 -0.00106 0.00304 0.00281 0.01022 0.00953 A25 A26 A27 A28 A29 1 -0.08226 0.01720 0.00162 -0.08226 0.00161 A30 D1 D2 D3 D4 1 0.01721 -0.05896 -0.05971 0.01125 0.01050 D5 D6 D7 D8 D9 1 -0.08330 -0.06176 0.01060 -0.08240 -0.06086 D10 D11 D12 D13 D14 1 0.01151 0.00001 -0.03716 -0.09119 0.09120 D15 D16 D17 D18 D19 1 0.05403 0.00000 0.03717 0.00000 -0.05402 D20 D21 D22 D23 D24 1 0.08330 0.08239 -0.01060 -0.01151 0.06177 D25 D26 D27 D28 D29 1 0.06086 -0.01126 0.05895 -0.01050 0.05971 D30 D31 D32 D33 D34 1 -0.08122 -0.08197 -0.00001 -0.03750 -0.09084 D35 D36 D37 D38 D39 1 0.09083 0.05334 -0.00001 0.03749 0.00000 D40 D41 D42 1 -0.05335 0.08121 0.08197 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03733 -0.03733 -0.00370 0.01976 2 R2 0.00172 -0.00172 0.00000 0.00496 3 R3 0.00123 -0.00123 0.00000 0.01039 4 R4 -0.03758 0.03758 -0.01965 0.00062 5 R5 -0.00005 0.00005 0.00000 0.02068 6 R6 0.64378 -0.64378 0.00372 0.02151 7 R7 -0.00179 0.00179 -0.00001 0.02186 8 R8 -0.00135 0.00135 0.00160 0.02319 9 R9 -0.03758 0.03758 0.00851 0.02344 10 R10 -0.00135 0.00135 0.00000 0.02354 11 R11 -0.00179 0.00179 0.00849 0.02886 12 R12 0.03733 -0.03733 0.00000 0.03306 13 R13 -0.00005 0.00005 0.00133 0.03323 14 R14 0.00123 -0.00123 0.00000 0.03441 15 R15 0.00172 -0.00172 -0.00005 0.06790 16 R16 -0.64432 0.64432 0.01206 0.06923 17 A1 -0.01022 0.01022 0.00001 0.10154 18 A2 -0.00281 0.00281 -0.00165 0.10185 19 A3 -0.00952 0.00952 -0.00389 0.10539 20 A4 0.00194 -0.00194 0.00000 0.10747 21 A5 -0.00304 0.00304 0.00000 0.11458 22 A6 0.00106 -0.00106 0.00118 0.12253 23 A7 -0.08542 0.08542 -0.01730 0.13316 24 A8 0.01037 -0.01037 0.00000 0.13589 25 A9 0.00495 -0.00495 0.00000 0.15955 26 A10 0.01931 -0.01931 0.00003 0.15964 27 A11 0.00129 -0.00129 0.00000 0.16873 28 A12 0.00956 -0.00956 0.02728 0.21842 29 A13 -0.08542 0.08542 -0.01185 0.34393 30 A14 0.00130 -0.00130 -0.00011 0.34436 31 A15 0.01930 -0.01930 -0.00004 0.34436 32 A16 0.00495 -0.00495 -0.00003 0.34436 33 A17 0.01037 -0.01037 0.00004 0.34441 34 A18 0.00955 -0.00955 0.00001 0.34441 35 A19 0.00193 -0.00193 -0.00001 0.34441 36 A20 0.00106 -0.00106 -0.00952 0.34479 37 A21 -0.00304 0.00304 0.00000 0.34597 38 A22 -0.00281 0.00281 -0.01102 0.34633 39 A23 -0.01022 0.01022 0.00804 0.43671 40 A24 -0.00953 0.00953 0.00280 0.46098 41 A25 0.08226 -0.08226 0.00000 0.49069 42 A26 -0.01720 0.01720 0.00000 0.49069 43 A27 -0.00162 0.00162 0.000001000.00000 44 A28 0.08226 -0.08226 0.000001000.00000 45 A29 -0.00161 0.00161 0.000001000.00000 46 A30 -0.01721 0.01721 0.000001000.00000 47 D1 0.05896 -0.05896 0.000001000.00000 48 D2 0.05971 -0.05971 0.000001000.00000 49 D3 -0.01125 0.01125 0.000001000.00000 50 D4 -0.01050 0.01050 0.000001000.00000 51 D5 0.08330 -0.08330 0.000001000.00000 52 D6 0.06176 -0.06176 0.000001000.00000 53 D7 -0.01060 0.01060 0.000001000.00000 54 D8 0.08240 -0.08240 0.000001000.00000 55 D9 0.06086 -0.06086 0.000001000.00000 56 D10 -0.01151 0.01151 0.000001000.00000 57 D11 -0.00001 0.00001 0.000001000.00000 58 D12 0.03716 -0.03716 0.000001000.00000 59 D13 0.09119 -0.09119 0.000001000.00000 60 D14 -0.09120 0.09120 0.000001000.00000 61 D15 -0.05403 0.05403 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03717 0.03717 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05402 -0.05402 0.000001000.00000 66 D20 -0.08330 0.08330 0.000001000.00000 67 D21 -0.08239 0.08239 0.000001000.00000 68 D22 0.01060 -0.01060 0.000001000.00000 69 D23 0.01151 -0.01151 0.000001000.00000 70 D24 -0.06177 0.06177 0.000001000.00000 71 D25 -0.06086 0.06086 0.000001000.00000 72 D26 0.01126 -0.01126 0.000001000.00000 73 D27 -0.05895 0.05895 0.000001000.00000 74 D28 0.01050 -0.01050 0.000001000.00000 75 D29 -0.05971 0.05971 0.000001000.00000 76 D30 0.08122 -0.08122 0.000001000.00000 77 D31 0.08197 -0.08197 0.000001000.00000 78 D32 0.00001 -0.00001 0.000001000.00000 79 D33 0.03750 -0.03750 0.000001000.00000 80 D34 0.09084 -0.09084 0.000001000.00000 81 D35 -0.09083 0.09083 0.000001000.00000 82 D36 -0.05334 0.05334 0.000001000.00000 83 D37 0.00001 -0.00001 0.000001000.00000 84 D38 -0.03749 0.03749 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05335 -0.05335 0.000001000.00000 87 D41 -0.08121 0.08121 0.000001000.00000 88 D42 -0.08197 0.08197 0.000001000.00000 RFO step: Lambda0=2.042607071D-02 Lambda=-2.56183958D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.054 Iteration 1 RMS(Cart)= 0.03903047 RMS(Int)= 0.00178237 Iteration 2 RMS(Cart)= 0.00251447 RMS(Int)= 0.00011640 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00011639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60405 0.00986 0.00000 -0.01099 -0.01085 2.59320 R2 2.06094 -0.00882 0.00000 -0.00144 -0.00144 2.05950 R3 2.05698 -0.01418 0.00000 -0.00126 -0.00126 2.05572 R4 2.61767 0.00439 0.00000 0.01098 0.01108 2.62875 R5 2.05628 -0.01115 0.00000 -0.00054 -0.00054 2.05574 R6 6.96081 -0.02327 0.00000 -0.21712 -0.21725 6.74357 R7 2.06157 -0.00902 0.00000 -0.00041 -0.00041 2.06116 R8 2.05744 -0.01429 0.00000 -0.00049 -0.00049 2.05696 R9 2.61765 0.00437 0.00000 0.01098 0.01107 2.62873 R10 2.05744 -0.01429 0.00000 -0.00049 -0.00049 2.05695 R11 2.06157 -0.00902 0.00000 -0.00041 -0.00041 2.06117 R12 2.60407 0.00987 0.00000 -0.01099 -0.01085 2.59323 R13 2.05628 -0.01115 0.00000 -0.00054 -0.00054 2.05574 R14 2.05698 -0.01418 0.00000 -0.00126 -0.00126 2.05572 R15 2.06094 -0.00882 0.00000 -0.00144 -0.00144 2.05950 R16 7.19281 -0.02621 0.00000 0.16551 0.16546 7.35827 A1 1.98322 0.01204 0.00000 0.00554 0.00548 1.98870 A2 2.25747 -0.01361 0.00000 -0.00220 -0.00243 2.25504 A3 1.97676 0.00438 0.00000 0.00416 0.00417 1.98092 A4 2.14735 0.02713 0.00000 0.00161 0.00172 2.14908 A5 2.06740 -0.01354 0.00000 -0.00013 -0.00018 2.06722 A6 2.06653 -0.01374 0.00000 -0.00164 -0.00169 2.06483 A7 0.96521 -0.01008 0.00000 0.02382 0.02404 0.98925 A8 1.97946 0.01238 0.00000 -0.00072 -0.00063 1.97883 A9 2.25607 -0.01362 0.00000 -0.00452 -0.00474 2.25133 A10 2.39309 0.00129 0.00000 -0.00621 -0.00649 2.38661 A11 1.74531 -0.00543 0.00000 -0.00175 -0.00163 1.74368 A12 1.97337 0.00437 0.00000 -0.00140 -0.00146 1.97190 A13 0.96511 -0.01009 0.00000 0.02382 0.02403 0.98914 A14 1.74536 -0.00543 0.00000 -0.00175 -0.00163 1.74373 A15 2.39306 0.00129 0.00000 -0.00621 -0.00648 2.38658 A16 2.25604 -0.01361 0.00000 -0.00452 -0.00474 2.25130 A17 1.97951 0.01238 0.00000 -0.00072 -0.00063 1.97888 A18 1.97337 0.00437 0.00000 -0.00140 -0.00146 1.97191 A19 2.14735 0.02713 0.00000 0.00161 0.00172 2.14908 A20 2.06651 -0.01373 0.00000 -0.00164 -0.00169 2.06482 A21 2.06741 -0.01354 0.00000 -0.00013 -0.00018 2.06723 A22 2.25750 -0.01361 0.00000 -0.00220 -0.00243 2.25507 A23 1.98317 0.01204 0.00000 0.00554 0.00548 1.98866 A24 1.97675 0.00439 0.00000 0.00416 0.00417 1.98092 A25 0.93492 -0.00978 0.00000 -0.02591 -0.02558 0.90935 A26 2.39965 0.00031 0.00000 0.00457 0.00437 2.40402 A27 1.74591 -0.00477 0.00000 -0.00099 -0.00101 1.74491 A28 0.93503 -0.00977 0.00000 -0.02590 -0.02557 0.90946 A29 1.74586 -0.00477 0.00000 -0.00100 -0.00101 1.74486 A30 2.39969 0.00031 0.00000 0.00457 0.00437 2.40406 D1 -2.77411 -0.01152 0.00000 -0.02443 -0.02428 -2.79839 D2 0.43498 -0.00829 0.00000 -0.02169 -0.02160 0.41338 D3 -0.04528 -0.00104 0.00000 -0.00063 -0.00069 -0.04596 D4 -3.11937 0.00220 0.00000 0.00211 0.00199 -3.11738 D5 -1.22403 0.00749 0.00000 -0.01975 -0.01978 -1.24381 D6 2.75234 0.01220 0.00000 -0.01156 -0.01169 2.74066 D7 0.04919 0.00122 0.00000 0.00725 0.00719 0.05639 D8 1.85009 0.00427 0.00000 -0.02244 -0.02240 1.82770 D9 -0.45672 0.00897 0.00000 -0.01424 -0.01431 -0.47102 D10 3.12332 -0.00201 0.00000 0.00457 0.00457 3.12789 D11 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D12 -0.85050 -0.00940 0.00000 -0.01330 -0.01322 -0.86372 D13 1.60611 -0.00827 0.00000 -0.02960 -0.02955 1.57656 D14 -1.60596 0.00827 0.00000 0.02960 0.02955 -1.57641 D15 0.68506 -0.00113 0.00000 0.01631 0.01633 0.70140 D16 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14150 D17 0.85060 0.00939 0.00000 0.01330 0.01322 0.86382 D18 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D19 -0.68495 0.00113 0.00000 -0.01630 -0.01633 -0.70128 D20 1.22403 -0.00750 0.00000 0.01975 0.01977 1.24380 D21 -1.85010 -0.00427 0.00000 0.02243 0.02239 -1.82771 D22 -0.04919 -0.00122 0.00000 -0.00725 -0.00719 -0.05638 D23 -3.12332 0.00201 0.00000 -0.00457 -0.00457 -3.12789 D24 -2.75240 -0.01221 0.00000 0.01156 0.01168 -2.74072 D25 0.45665 -0.00898 0.00000 0.01424 0.01430 0.47096 D26 0.04528 0.00104 0.00000 0.00063 0.00069 0.04596 D27 2.77405 0.01152 0.00000 0.02442 0.02427 2.79832 D28 3.11937 -0.00220 0.00000 -0.00211 -0.00199 3.11738 D29 -0.43504 0.00828 0.00000 0.02169 0.02159 -0.41344 D30 1.19441 -0.00551 0.00000 -0.02899 -0.02892 1.16548 D31 -1.87969 -0.00228 0.00000 -0.02625 -0.02625 -1.90593 D32 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D33 0.83714 0.00973 0.00000 -0.00901 -0.00918 0.82797 D34 -1.63874 0.00891 0.00000 -0.02399 -0.02401 -1.66275 D35 1.63889 -0.00891 0.00000 0.02398 0.02400 1.66289 D36 -0.66563 0.00083 0.00000 0.01498 0.01483 -0.65080 D37 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D38 -0.83705 -0.00974 0.00000 0.00900 0.00917 -0.82788 D39 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D40 0.66574 -0.00082 0.00000 -0.01498 -0.01483 0.65091 D41 -1.19441 0.00550 0.00000 0.02898 0.02892 -1.16550 D42 1.87968 0.00227 0.00000 0.02624 0.02624 1.90592 Item Value Threshold Converged? Maximum Force 0.027125 0.000450 NO RMS Force 0.009967 0.000300 NO Maximum Displacement 0.117661 0.001800 NO RMS Displacement 0.040826 0.001200 NO Predicted change in Energy=-8.120444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479793 -0.375332 0.894171 2 6 0 0.375639 0.443045 1.990767 3 6 0 1.453838 1.143209 2.522126 4 6 0 1.093988 -2.397341 2.785765 5 6 0 2.172081 -1.697043 3.317133 6 6 0 2.067787 -0.878594 4.413676 7 1 0 -0.471073 -0.578255 0.401801 8 1 0 -0.580161 0.498011 2.507335 9 1 0 3.127910 -1.751969 2.800614 10 1 0 1.202505 -0.676884 5.041363 11 1 0 3.018617 -0.675631 4.906094 12 1 0 1.345035 -0.577063 0.266436 13 1 0 1.158034 2.017215 3.103748 14 1 0 2.478639 1.200803 2.159793 15 1 0 0.069179 -2.454983 3.148066 16 1 0 1.389861 -3.271335 2.204157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372265 0.000000 3 C 2.430014 1.391074 0.000000 4 C 2.836174 3.035760 3.568542 0.000000 5 C 3.237516 3.092965 3.035613 1.391062 0.000000 6 C 3.893830 3.237373 2.835945 2.430014 1.372276 7 H 1.089840 2.069973 3.341332 3.382569 4.091102 8 H 2.118615 1.087850 2.133929 3.356093 3.612323 9 H 3.541494 3.612331 3.355909 2.133908 1.087850 10 H 4.220480 3.353221 3.118087 2.838920 2.225707 11 H 4.757241 4.090954 3.382310 3.341299 2.069953 12 H 1.087838 2.225683 2.838892 3.118245 3.353373 13 H 3.326638 2.080597 1.090721 4.426457 3.856105 14 H 2.842778 2.241735 1.088494 3.905859 3.135431 15 H 3.094123 3.135574 3.905902 1.088494 2.241708 16 H 3.306224 3.856267 4.426443 1.090722 2.080619 6 7 8 9 10 6 C 0.000000 7 H 4.757221 0.000000 8 H 3.541300 2.367176 0.000000 9 H 2.118634 4.481583 4.347208 0.000000 10 H 1.087838 4.933166 3.313545 3.143874 0.000000 11 H 1.089839 5.698779 4.481371 2.367170 1.821143 12 H 4.220531 1.821146 3.143850 3.313775 4.778096 13 H 3.305945 4.085459 2.384326 4.263690 3.318810 14 H 3.093975 3.867348 3.157683 3.090479 3.668470 15 H 2.842746 3.369859 3.090689 3.157656 2.833838 16 H 3.326674 3.736876 4.263904 2.384334 3.849158 11 12 13 14 15 11 H 0.000000 12 H 4.933256 0.000000 13 H 3.736528 3.849102 0.000000 14 H 3.369681 2.833842 1.817025 0.000000 15 H 3.867292 3.668539 4.603057 4.488536 0.000000 16 H 4.085461 3.319016 5.369522 4.602979 1.817029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.644593 1.015767 -0.232790 2 6 0 1.477825 -0.180607 0.418354 3 6 0 1.131605 -1.359482 -0.233926 4 6 0 -1.131731 1.359526 0.233833 5 6 0 -1.477830 0.180576 -0.418354 6 6 0 -1.644461 -1.015779 0.232883 7 1 0 2.227294 1.746778 0.327418 8 1 0 1.557816 -0.195634 1.503155 9 1 0 -1.557839 0.195535 -1.503154 10 1 0 -1.582019 -1.234101 1.296757 11 1 0 -2.227154 -1.746837 -0.327270 12 1 0 1.582185 1.234143 -1.296655 13 1 0 1.418241 -2.257749 0.314369 14 1 0 0.992679 -1.537704 -1.298706 15 1 0 -0.992811 1.537807 1.298603 16 1 0 -1.418397 2.257753 -0.314515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4810329 2.6234310 1.8837826 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.7862201093 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.533685755 A.U. after 12 cycles Convg = 0.5068D-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 -0.021992795 -0.021122926 -0.000048844 2 6 0.037675257 0.005999024 -0.006654162 3 6 -0.013977780 0.011541758 0.024990841 4 6 0.013991607 -0.011542195 -0.024961792 5 6 -0.037691902 -0.006030887 0.006626466 6 6 0.021994041 0.021151938 0.000046523 7 1 0.009723856 -0.014483887 0.005814663 8 1 0.007001385 0.007694679 -0.010766444 9 1 -0.006999483 -0.007692051 0.010769296 10 1 0.003481325 -0.011128599 -0.015407444 11 1 -0.009723982 0.014484822 -0.005812680 12 1 -0.003480469 0.011125094 0.015407201 13 1 0.010106970 -0.012814750 0.007631040 14 1 -0.016382442 -0.009758801 -0.005769889 15 1 0.016379867 0.009759048 0.005767622 16 1 -0.010105456 0.012817733 -0.007632395 ------------------------------------------------------------------- Cartesian Forces: Max 0.037691902 RMS 0.014492135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028198705 RMS 0.009862993 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 --- 0.01911 0.00498 0.01037 0.00481 0.02000 Eigenvalues --- 0.02060 0.02269 0.02323 0.02354 0.02410 Eigenvalues --- 0.02841 0.03212 0.03357 0.03527 0.06785 Eigenvalues --- 0.06930 0.10013 0.10180 0.10703 0.10733 Eigenvalues --- 0.11451 0.12233 0.13374 0.13629 0.15952 Eigenvalues --- 0.15962 0.16898 0.21715 0.34405 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34472 0.34597 0.34624 0.43586 0.46125 Eigenvalues --- 0.49069 0.490691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.03688 -0.00165 -0.00110 0.03753 0.00015 R6 R7 R8 R9 R10 1 -0.64258 0.00187 0.00148 0.03753 0.00148 R11 R12 R13 R14 R15 1 0.00187 -0.03688 0.00015 -0.00110 -0.00165 R16 A1 A2 A3 A4 1 0.64500 0.00984 0.00112 0.00963 -0.00510 A5 A6 A7 A8 A9 1 0.00461 0.00062 0.08801 -0.01036 -0.00665 A10 A11 A12 A13 A14 1 -0.02145 -0.00053 -0.00976 0.08802 -0.00054 A15 A16 A17 A18 A19 1 -0.02144 -0.00665 -0.01036 -0.00975 -0.00510 A20 A21 A22 A23 A24 1 0.00062 0.00461 0.00111 0.00984 0.00963 A25 A26 A27 A28 A29 1 -0.07954 0.01590 0.00146 -0.07954 0.00145 A30 D1 D2 D3 D4 1 0.01591 -0.05655 -0.05874 0.01164 0.00945 D5 D6 D7 D8 D9 1 -0.08542 -0.06429 0.00976 -0.08309 -0.06196 D10 D11 D12 D13 D14 1 0.01209 0.00001 -0.03709 -0.09148 0.09150 D15 D16 D17 D18 D19 1 0.05439 0.00000 0.03710 0.00000 -0.05439 D20 D21 D22 D23 D24 1 0.08543 0.08308 -0.00976 -0.01210 0.06430 D25 D26 D27 D28 D29 1 0.06196 -0.01164 0.05654 -0.00945 0.05874 D30 D31 D32 D33 D34 1 -0.07969 -0.08188 -0.00001 -0.03807 -0.09066 D35 D36 D37 D38 D39 1 0.09065 0.05258 -0.00001 0.03806 0.00000 D40 D41 D42 1 -0.05259 0.07969 0.08188 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03688 -0.03688 -0.01003 0.01911 2 R2 0.00165 -0.00165 0.00008 0.00498 3 R3 0.00110 -0.00110 0.00000 0.01037 4 R4 -0.03753 0.03753 -0.01883 0.00481 5 R5 -0.00015 0.00015 0.00000 0.02000 6 R6 0.64258 -0.64258 0.00521 0.02060 7 R7 -0.00187 0.00187 0.00000 0.02269 8 R8 -0.00148 0.00148 0.00373 0.02323 9 R9 -0.03753 0.03753 0.00000 0.02354 10 R10 -0.00148 0.00148 0.00745 0.02410 11 R11 -0.00187 0.00187 0.00791 0.02841 12 R12 0.03688 -0.03688 0.00000 0.03212 13 R13 -0.00015 0.00015 0.00278 0.03357 14 R14 0.00110 -0.00110 0.00000 0.03527 15 R15 0.00165 -0.00165 -0.00005 0.06785 16 R16 -0.64500 0.64500 0.01182 0.06930 17 A1 -0.00984 0.00984 -0.00255 0.10013 18 A2 -0.00112 0.00112 0.00000 0.10180 19 A3 -0.00963 0.00963 -0.00336 0.10703 20 A4 0.00510 -0.00510 0.00002 0.10733 21 A5 -0.00461 0.00461 0.00000 0.11451 22 A6 -0.00062 0.00062 0.00297 0.12233 23 A7 -0.08801 0.08801 -0.01707 0.13374 24 A8 0.01036 -0.01036 -0.00001 0.13629 25 A9 0.00665 -0.00665 0.00000 0.15952 26 A10 0.02145 -0.02145 -0.00014 0.15962 27 A11 0.00053 -0.00053 0.00000 0.16898 28 A12 0.00976 -0.00976 0.02638 0.21715 29 A13 -0.08802 0.08802 -0.01173 0.34405 30 A14 0.00054 -0.00054 -0.00034 0.34436 31 A15 0.02144 -0.02144 -0.00005 0.34436 32 A16 0.00665 -0.00665 -0.00008 0.34436 33 A17 0.01036 -0.01036 0.00021 0.34441 34 A18 0.00975 -0.00975 -0.00001 0.34441 35 A19 0.00510 -0.00510 0.00004 0.34441 36 A20 -0.00062 0.00062 -0.00967 0.34472 37 A21 -0.00461 0.00461 0.00000 0.34597 38 A22 -0.00111 0.00111 -0.01007 0.34624 39 A23 -0.00984 0.00984 0.00736 0.43586 40 A24 -0.00963 0.00963 0.00726 0.46125 41 A25 0.07954 -0.07954 0.00000 0.49069 42 A26 -0.01590 0.01590 -0.00001 0.49069 43 A27 -0.00146 0.00146 0.000001000.00000 44 A28 0.07954 -0.07954 0.000001000.00000 45 A29 -0.00145 0.00145 0.000001000.00000 46 A30 -0.01591 0.01591 0.000001000.00000 47 D1 0.05655 -0.05655 0.000001000.00000 48 D2 0.05874 -0.05874 0.000001000.00000 49 D3 -0.01164 0.01164 0.000001000.00000 50 D4 -0.00945 0.00945 0.000001000.00000 51 D5 0.08542 -0.08542 0.000001000.00000 52 D6 0.06429 -0.06429 0.000001000.00000 53 D7 -0.00976 0.00976 0.000001000.00000 54 D8 0.08309 -0.08309 0.000001000.00000 55 D9 0.06196 -0.06196 0.000001000.00000 56 D10 -0.01209 0.01209 0.000001000.00000 57 D11 -0.00001 0.00001 0.000001000.00000 58 D12 0.03709 -0.03709 0.000001000.00000 59 D13 0.09148 -0.09148 0.000001000.00000 60 D14 -0.09150 0.09150 0.000001000.00000 61 D15 -0.05439 0.05439 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03710 0.03710 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05439 -0.05439 0.000001000.00000 66 D20 -0.08543 0.08543 0.000001000.00000 67 D21 -0.08308 0.08308 0.000001000.00000 68 D22 0.00976 -0.00976 0.000001000.00000 69 D23 0.01210 -0.01210 0.000001000.00000 70 D24 -0.06430 0.06430 0.000001000.00000 71 D25 -0.06196 0.06196 0.000001000.00000 72 D26 0.01164 -0.01164 0.000001000.00000 73 D27 -0.05654 0.05654 0.000001000.00000 74 D28 0.00945 -0.00945 0.000001000.00000 75 D29 -0.05874 0.05874 0.000001000.00000 76 D30 0.07969 -0.07969 0.000001000.00000 77 D31 0.08188 -0.08188 0.000001000.00000 78 D32 0.00001 -0.00001 0.000001000.00000 79 D33 0.03807 -0.03807 0.000001000.00000 80 D34 0.09066 -0.09066 0.000001000.00000 81 D35 -0.09065 0.09065 0.000001000.00000 82 D36 -0.05258 0.05258 0.000001000.00000 83 D37 0.00001 -0.00001 0.000001000.00000 84 D38 -0.03806 0.03806 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05259 -0.05259 0.000001000.00000 87 D41 -0.07969 0.07969 0.000001000.00000 88 D42 -0.08188 0.08188 0.000001000.00000 RFO step: Lambda0=2.341244584D-02 Lambda=-2.35160445D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.122 Iteration 1 RMS(Cart)= 0.03717544 RMS(Int)= 0.00381763 Iteration 2 RMS(Cart)= 0.00565667 RMS(Int)= 0.00012033 Iteration 3 RMS(Cart)= 0.00000508 RMS(Int)= 0.00012028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59320 0.01417 0.00000 -0.00958 -0.00947 2.58374 R2 2.05950 -0.00841 0.00000 -0.00231 -0.00231 2.05719 R3 2.05572 -0.01372 0.00000 -0.00240 -0.00240 2.05331 R4 2.62875 -0.00024 0.00000 0.00996 0.00999 2.63874 R5 2.05574 -0.01088 0.00000 -0.00137 -0.00137 2.05437 R6 6.74357 -0.02004 0.00000 -0.23717 -0.23731 6.50625 R7 2.06116 -0.00894 0.00000 -0.00137 -0.00137 2.05979 R8 2.05696 -0.01402 0.00000 -0.00166 -0.00166 2.05529 R9 2.62873 -0.00026 0.00000 0.00995 0.00998 2.63871 R10 2.05695 -0.01402 0.00000 -0.00166 -0.00166 2.05529 R11 2.06117 -0.00894 0.00000 -0.00137 -0.00137 2.05979 R12 2.59323 0.01418 0.00000 -0.00957 -0.00946 2.58376 R13 2.05574 -0.01087 0.00000 -0.00137 -0.00137 2.05436 R14 2.05572 -0.01372 0.00000 -0.00240 -0.00240 2.05332 R15 2.05950 -0.00841 0.00000 -0.00231 -0.00231 2.05718 R16 7.35827 -0.02820 0.00000 0.13273 0.13276 7.49103 A1 1.98870 0.01149 0.00000 0.00858 0.00845 1.99715 A2 2.25504 -0.01330 0.00000 -0.00619 -0.00641 2.24863 A3 1.98092 0.00429 0.00000 0.00531 0.00534 1.98626 A4 2.14908 0.02610 0.00000 0.00368 0.00377 2.15284 A5 2.06722 -0.01288 0.00000 -0.00094 -0.00099 2.06623 A6 2.06483 -0.01337 0.00000 -0.00307 -0.00311 2.06172 A7 0.98925 -0.01015 0.00000 0.02185 0.02195 1.01120 A8 1.97883 0.01239 0.00000 0.00263 0.00283 1.98166 A9 2.25133 -0.01332 0.00000 -0.00861 -0.00881 2.24253 A10 2.38661 0.00224 0.00000 -0.00705 -0.00733 2.37927 A11 1.74368 -0.00596 0.00000 -0.00314 -0.00294 1.74074 A12 1.97190 0.00425 0.00000 0.00005 -0.00006 1.97184 A13 0.98914 -0.01016 0.00000 0.02183 0.02194 1.01108 A14 1.74373 -0.00595 0.00000 -0.00314 -0.00295 1.74078 A15 2.38658 0.00224 0.00000 -0.00705 -0.00733 2.37925 A16 2.25130 -0.01332 0.00000 -0.00861 -0.00881 2.24250 A17 1.97888 0.01240 0.00000 0.00264 0.00283 1.98170 A18 1.97191 0.00425 0.00000 0.00005 -0.00006 1.97185 A19 2.14908 0.02610 0.00000 0.00368 0.00377 2.15284 A20 2.06482 -0.01337 0.00000 -0.00306 -0.00311 2.06171 A21 2.06723 -0.01288 0.00000 -0.00094 -0.00099 2.06624 A22 2.25507 -0.01330 0.00000 -0.00619 -0.00641 2.24865 A23 1.98866 0.01149 0.00000 0.00858 0.00845 1.99711 A24 1.98092 0.00430 0.00000 0.00531 0.00534 1.98626 A25 0.90935 -0.00930 0.00000 -0.02582 -0.02550 0.88385 A26 2.40402 -0.00037 0.00000 0.00326 0.00314 2.40716 A27 1.74491 -0.00421 0.00000 -0.00283 -0.00291 1.74200 A28 0.90946 -0.00929 0.00000 -0.02581 -0.02548 0.88398 A29 1.74486 -0.00421 0.00000 -0.00284 -0.00291 1.74194 A30 2.40406 -0.00037 0.00000 0.00326 0.00314 2.40719 D1 -2.79839 -0.01070 0.00000 -0.03128 -0.03115 -2.82954 D2 0.41338 -0.00752 0.00000 -0.02560 -0.02551 0.38787 D3 -0.04596 -0.00092 0.00000 -0.00499 -0.00511 -0.05107 D4 -3.11738 0.00226 0.00000 0.00069 0.00054 -3.11684 D5 -1.24381 0.00906 0.00000 -0.01372 -0.01369 -1.25750 D6 2.74066 0.01246 0.00000 -0.00382 -0.00391 2.73675 D7 0.05639 0.00140 0.00000 0.01150 0.01139 0.06777 D8 1.82770 0.00591 0.00000 -0.01931 -0.01924 1.80846 D9 -0.47102 0.00930 0.00000 -0.00942 -0.00946 -0.48048 D10 3.12789 -0.00176 0.00000 0.00590 0.00583 3.13373 D11 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D12 -0.86372 -0.00892 0.00000 -0.01570 -0.01567 -0.87939 D13 1.57656 -0.00756 0.00000 -0.03220 -0.03211 1.54446 D14 -1.57641 0.00756 0.00000 0.03219 0.03211 -1.54430 D15 0.70140 -0.00136 0.00000 0.01650 0.01645 0.71784 D16 -3.14150 0.00000 0.00000 0.00001 0.00001 -3.14150 D17 0.86382 0.00891 0.00000 0.01570 0.01566 0.87948 D18 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D19 -0.70128 0.00136 0.00000 -0.01649 -0.01644 -0.71772 D20 1.24380 -0.00907 0.00000 0.01370 0.01367 1.25747 D21 -1.82771 -0.00591 0.00000 0.01930 0.01922 -1.80849 D22 -0.05638 -0.00140 0.00000 -0.01149 -0.01138 -0.06776 D23 -3.12789 0.00176 0.00000 -0.00590 -0.00583 -3.13373 D24 -2.74072 -0.01247 0.00000 0.00381 0.00390 -2.73682 D25 0.47096 -0.00931 0.00000 0.00941 0.00945 0.48040 D26 0.04596 0.00092 0.00000 0.00499 0.00511 0.05107 D27 2.79832 0.01070 0.00000 0.03127 0.03114 2.82946 D28 3.11738 -0.00225 0.00000 -0.00069 -0.00053 3.11685 D29 -0.41344 0.00752 0.00000 0.02559 0.02550 -0.38795 D30 1.16548 -0.00385 0.00000 -0.03288 -0.03281 1.13267 D31 -1.90593 -0.00067 0.00000 -0.02720 -0.02717 -1.93310 D32 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D33 0.82797 0.00981 0.00000 -0.00646 -0.00667 0.82130 D34 -1.66275 0.00925 0.00000 -0.01844 -0.01846 -1.68121 D35 1.66289 -0.00926 0.00000 0.01843 0.01845 1.68134 D36 -0.65080 0.00056 0.00000 0.01199 0.01180 -0.63900 D37 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14150 D38 -0.82788 -0.00981 0.00000 0.00644 0.00665 -0.82122 D39 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D40 0.65091 -0.00056 0.00000 -0.01199 -0.01179 0.63912 D41 -1.16550 0.00385 0.00000 0.03287 0.03280 -1.13270 D42 1.90592 0.00067 0.00000 0.02718 0.02716 1.93308 Item Value Threshold Converged? Maximum Force 0.028199 0.000450 NO RMS Force 0.009863 0.000300 NO Maximum Displacement 0.131992 0.001800 NO RMS Displacement 0.041731 0.001200 NO Predicted change in Energy=-1.990700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.460565 -0.381263 0.863168 2 6 0 0.366208 0.409897 1.974271 3 6 0 1.455662 1.080566 2.533835 4 6 0 1.092165 -2.334714 2.774065 5 6 0 2.181512 -1.663898 3.333628 6 6 0 2.087014 -0.872646 4.444669 7 1 0 -0.489963 -0.583885 0.372734 8 1 0 -0.589758 0.466402 2.488833 9 1 0 3.137507 -1.720367 2.819116 10 1 0 1.220279 -0.676722 5.069980 11 1 0 3.037507 -0.669979 4.935153 12 1 0 1.327260 -0.577207 0.237807 13 1 0 1.173176 1.947368 3.131281 14 1 0 2.479110 1.131436 2.169322 15 1 0 0.068707 -2.385629 3.138544 16 1 0 1.374722 -3.201507 2.176638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367255 0.000000 3 C 2.432754 1.396359 0.000000 4 C 2.804713 2.949504 3.442960 0.000000 5 C 3.272611 3.073078 2.949341 1.396345 0.000000 6 C 3.964082 3.272455 2.804448 2.432753 1.367269 7 H 1.088616 2.070158 3.350554 3.366738 4.131598 8 H 2.112937 1.087123 2.136110 3.279707 3.596081 9 H 3.575605 3.596093 3.279514 2.136088 1.087123 10 H 4.285059 3.390221 3.094430 2.834885 2.216620 11 H 4.827530 4.131439 3.366447 3.350521 2.070141 12 H 1.086567 2.216596 2.834862 3.094625 3.390390 13 H 3.327863 2.086549 1.089993 4.297719 3.754854 14 H 2.840567 2.241210 1.087614 3.782000 3.042706 15 H 3.057511 3.042861 3.782040 1.087614 2.241182 16 H 3.242633 3.755036 4.297708 1.089995 2.086571 6 7 8 9 10 6 C 0.000000 7 H 4.827510 0.000000 8 H 3.575396 2.364517 0.000000 9 H 2.112957 4.520499 4.333999 0.000000 10 H 1.086568 4.999767 3.353400 3.135497 0.000000 11 H 1.088615 5.767679 4.520276 2.364513 1.822235 12 H 4.285113 1.822237 3.135473 3.353649 4.834381 13 H 3.242309 4.096689 2.390384 4.172328 3.262916 14 H 3.057333 3.871105 3.156313 2.998082 3.642514 15 H 2.840536 3.347850 2.998297 3.156285 2.824345 16 H 3.327901 3.685521 4.172554 2.390390 3.843152 11 12 13 14 15 11 H 0.000000 12 H 4.999860 0.000000 13 H 3.685131 3.843099 0.000000 14 H 3.347644 2.824352 1.815648 0.000000 15 H 3.871049 3.642612 4.471551 4.372548 0.000000 16 H 4.096692 3.263169 5.240504 4.471479 1.815653 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.760287 0.880981 -0.232283 2 6 0 1.452078 -0.283282 0.414932 3 6 0 0.953234 -1.414002 -0.235026 4 6 0 -0.953371 1.414066 0.234937 5 6 0 -1.452086 0.283255 -0.414931 6 6 0 -1.760140 -0.881017 0.232370 7 1 0 2.409271 1.550316 0.329763 8 1 0 1.534328 -0.309573 1.498620 9 1 0 -1.534365 0.309483 -1.498619 10 1 0 -1.717930 -1.101319 1.295533 11 1 0 -2.409119 -1.550401 -0.329620 12 1 0 1.718119 1.101336 -1.295436 13 1 0 1.133153 -2.342480 0.306863 14 1 0 0.794756 -1.567812 -1.299983 15 1 0 -0.794891 1.567932 1.299885 16 1 0 -1.133330 2.342508 -0.307003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5760499 2.6378760 1.9065668 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 214.6176842708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.535583652 A.U. after 12 cycles Convg = 0.5260D-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 -0.018937091 -0.022938621 0.000280606 2 6 0.039089941 0.011528100 -0.000354680 3 6 -0.016293505 0.012476435 0.022839129 4 6 0.016311240 -0.012476567 -0.022805460 5 6 -0.039108336 -0.011564948 0.000324982 6 6 0.018936215 0.022971580 -0.000284264 7 1 0.009261106 -0.013995100 0.005164053 8 1 0.006683955 0.007771877 -0.009992342 9 1 -0.006681905 -0.007769371 0.009995323 10 1 0.003227095 -0.010395995 -0.014473261 11 1 -0.009261268 0.013996448 -0.005162629 12 1 -0.003226118 0.010391999 0.014473471 13 1 0.009162155 -0.012466831 0.006693902 14 1 -0.015711405 -0.009057091 -0.005808075 15 1 0.015708776 0.009057604 0.005805602 16 1 -0.009160854 0.012470480 -0.006696359 ------------------------------------------------------------------- Cartesian Forces: Max 0.039108336 RMS 0.014402006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029927672 RMS 0.009598582 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 --- 0.02009 0.00637 0.01033 0.01938 0.02003 Eigenvalues --- 0.00500 0.02322 0.02353 0.02361 0.02506 Eigenvalues --- 0.02789 0.03114 0.03404 0.03609 0.06771 Eigenvalues --- 0.06942 0.09829 0.10225 0.10706 0.10859 Eigenvalues --- 0.11446 0.12206 0.13447 0.13701 0.15945 Eigenvalues --- 0.15958 0.16950 0.21640 0.34405 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34473 0.34597 0.34625 0.43432 0.46178 Eigenvalues --- 0.49069 0.490691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.03626 -0.00152 -0.00092 0.03726 0.00028 R6 R7 R8 R9 R10 1 -0.63977 0.00199 0.00165 0.03726 0.00165 R11 R12 R13 R14 R15 1 0.00199 -0.03626 0.00028 -0.00092 -0.00152 R16 A1 A2 A3 A4 1 0.64693 0.00902 -0.00031 0.00982 -0.00811 A5 A6 A7 A8 A9 1 0.00603 0.00231 0.09059 -0.01028 -0.00806 A10 A11 A12 A13 A14 1 -0.02388 0.00074 -0.01019 0.09059 0.00073 A15 A16 A17 A18 A19 1 -0.02387 -0.00807 -0.01027 -0.01019 -0.00811 A20 A21 A22 A23 A24 1 0.00231 0.00603 -0.00031 0.00902 0.00982 A25 A26 A27 A28 A29 1 -0.07665 0.01504 0.00100 -0.07665 0.00099 A30 D1 D2 D3 D4 1 0.01505 -0.05382 -0.05758 0.01203 0.00826 D5 D6 D7 D8 D9 1 -0.08795 -0.06722 0.00847 -0.08404 -0.06332 D10 D11 D12 D13 D14 1 0.01238 0.00001 -0.03709 -0.09160 0.09161 D15 D16 D17 D18 D19 1 0.05451 0.00000 0.03710 0.00000 -0.05451 D20 D21 D22 D23 D24 1 0.08795 0.08404 -0.00846 -0.01238 0.06723 D25 D26 D27 D28 D29 1 0.06332 -0.01203 0.05381 -0.00826 0.05758 D30 D31 D32 D33 D34 1 -0.07810 -0.08186 -0.00001 -0.03902 -0.09071 D35 D36 D37 D38 D39 1 0.09070 0.05168 -0.00001 0.03901 0.00000 D40 D41 D42 1 -0.05169 0.07809 0.08187 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03626 -0.03626 -0.01684 0.02009 2 R2 0.00152 -0.00152 -0.01755 0.00637 3 R3 0.00092 -0.00092 0.00000 0.01033 4 R4 -0.03726 0.03726 0.00000 0.01938 5 R5 -0.00028 0.00028 0.00524 0.02003 6 R6 0.63977 -0.63977 -0.00001 0.00500 7 R7 -0.00199 0.00199 0.00416 0.02322 8 R8 -0.00165 0.00165 0.00000 0.02353 9 R9 -0.03726 0.03726 -0.00001 0.02361 10 R10 -0.00165 0.00165 0.00704 0.02506 11 R11 -0.00199 0.00199 0.00705 0.02789 12 R12 0.03626 -0.03626 0.00000 0.03114 13 R13 -0.00028 0.00028 0.00347 0.03404 14 R14 0.00092 -0.00092 0.00000 0.03609 15 R15 0.00152 -0.00152 -0.00004 0.06771 16 R16 -0.64693 0.64693 0.01100 0.06942 17 A1 -0.00902 0.00902 -0.00265 0.09829 18 A2 0.00031 -0.00031 0.00000 0.10225 19 A3 -0.00982 0.00982 -0.00001 0.10706 20 A4 0.00811 -0.00811 -0.00301 0.10859 21 A5 -0.00603 0.00603 0.00000 0.11446 22 A6 -0.00231 0.00231 -0.00431 0.12206 23 A7 -0.09059 0.09059 -0.01621 0.13447 24 A8 0.01028 -0.01028 -0.00001 0.13701 25 A9 0.00806 -0.00806 0.00000 0.15945 26 A10 0.02388 -0.02388 -0.00028 0.15958 27 A11 -0.00074 0.00074 -0.00001 0.16950 28 A12 0.01019 -0.01019 0.02474 0.21640 29 A13 -0.09059 0.09059 -0.01103 0.34405 30 A14 -0.00073 0.00073 -0.00046 0.34436 31 A15 0.02387 -0.02387 -0.00004 0.34436 32 A16 0.00807 -0.00807 -0.00011 0.34436 33 A17 0.01027 -0.01027 0.00031 0.34441 34 A18 0.01019 -0.01019 -0.00001 0.34441 35 A19 0.00811 -0.00811 0.00006 0.34441 36 A20 -0.00231 0.00231 -0.00907 0.34473 37 A21 -0.00603 0.00603 0.00000 0.34597 38 A22 0.00031 -0.00031 -0.00952 0.34625 39 A23 -0.00902 0.00902 0.00631 0.43432 40 A24 -0.00982 0.00982 0.01125 0.46178 41 A25 0.07665 -0.07665 0.00000 0.49069 42 A26 -0.01504 0.01504 -0.00001 0.49069 43 A27 -0.00100 0.00100 0.000001000.00000 44 A28 0.07665 -0.07665 0.000001000.00000 45 A29 -0.00099 0.00099 0.000001000.00000 46 A30 -0.01505 0.01505 0.000001000.00000 47 D1 0.05382 -0.05382 0.000001000.00000 48 D2 0.05758 -0.05758 0.000001000.00000 49 D3 -0.01203 0.01203 0.000001000.00000 50 D4 -0.00826 0.00826 0.000001000.00000 51 D5 0.08795 -0.08795 0.000001000.00000 52 D6 0.06722 -0.06722 0.000001000.00000 53 D7 -0.00847 0.00847 0.000001000.00000 54 D8 0.08404 -0.08404 0.000001000.00000 55 D9 0.06332 -0.06332 0.000001000.00000 56 D10 -0.01238 0.01238 0.000001000.00000 57 D11 -0.00001 0.00001 0.000001000.00000 58 D12 0.03709 -0.03709 0.000001000.00000 59 D13 0.09160 -0.09160 0.000001000.00000 60 D14 -0.09161 0.09161 0.000001000.00000 61 D15 -0.05451 0.05451 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03710 0.03710 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05451 -0.05451 0.000001000.00000 66 D20 -0.08795 0.08795 0.000001000.00000 67 D21 -0.08404 0.08404 0.000001000.00000 68 D22 0.00846 -0.00846 0.000001000.00000 69 D23 0.01238 -0.01238 0.000001000.00000 70 D24 -0.06723 0.06723 0.000001000.00000 71 D25 -0.06332 0.06332 0.000001000.00000 72 D26 0.01203 -0.01203 0.000001000.00000 73 D27 -0.05381 0.05381 0.000001000.00000 74 D28 0.00826 -0.00826 0.000001000.00000 75 D29 -0.05758 0.05758 0.000001000.00000 76 D30 0.07810 -0.07810 0.000001000.00000 77 D31 0.08186 -0.08186 0.000001000.00000 78 D32 0.00001 -0.00001 0.000001000.00000 79 D33 0.03902 -0.03902 0.000001000.00000 80 D34 0.09071 -0.09071 0.000001000.00000 81 D35 -0.09070 0.09070 0.000001000.00000 82 D36 -0.05168 0.05168 0.000001000.00000 83 D37 0.00001 -0.00001 0.000001000.00000 84 D38 -0.03901 0.03901 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05169 -0.05169 0.000001000.00000 87 D41 -0.07809 0.07809 0.000001000.00000 88 D42 -0.08187 0.08187 0.000001000.00000 RFO step: Lambda0=2.964889341D-02 Lambda=-2.14251493D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.158 Iteration 1 RMS(Cart)= 0.03634151 RMS(Int)= 0.00451263 Iteration 2 RMS(Cart)= 0.00673305 RMS(Int)= 0.00012328 Iteration 3 RMS(Cart)= 0.00000725 RMS(Int)= 0.00012316 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58374 0.01782 0.00000 -0.00820 -0.00810 2.57564 R2 2.05719 -0.00781 0.00000 -0.00266 -0.00266 2.05453 R3 2.05331 -0.01278 0.00000 -0.00275 -0.00275 2.05057 R4 2.63874 -0.00485 0.00000 0.00858 0.00857 2.64730 R5 2.05437 -0.01020 0.00000 -0.00162 -0.00162 2.05275 R6 6.50625 -0.01564 0.00000 -0.24404 -0.24416 6.26210 R7 2.05979 -0.00862 0.00000 -0.00182 -0.00182 2.05796 R8 2.05529 -0.01326 0.00000 -0.00207 -0.00207 2.05322 R9 2.63871 -0.00487 0.00000 0.00857 0.00856 2.64727 R10 2.05529 -0.01326 0.00000 -0.00207 -0.00207 2.05322 R11 2.05979 -0.00862 0.00000 -0.00182 -0.00182 2.05797 R12 2.58376 0.01783 0.00000 -0.00819 -0.00809 2.57567 R13 2.05436 -0.01020 0.00000 -0.00162 -0.00162 2.05275 R14 2.05332 -0.01278 0.00000 -0.00275 -0.00275 2.05057 R15 2.05718 -0.00781 0.00000 -0.00266 -0.00266 2.05452 R16 7.49103 -0.02993 0.00000 0.11767 0.11770 7.60873 A1 1.99715 0.01057 0.00000 0.00923 0.00909 2.00624 A2 2.24863 -0.01262 0.00000 -0.00805 -0.00825 2.24038 A3 1.98626 0.00415 0.00000 0.00600 0.00603 1.99229 A4 2.15284 0.02399 0.00000 0.00374 0.00382 2.15666 A5 2.06623 -0.01179 0.00000 -0.00096 -0.00100 2.06522 A6 2.06172 -0.01236 0.00000 -0.00321 -0.00326 2.05846 A7 1.01120 -0.00993 0.00000 0.02136 0.02143 1.03262 A8 1.98166 0.01202 0.00000 0.00423 0.00445 1.98611 A9 2.24253 -0.01269 0.00000 -0.01071 -0.01090 2.23163 A10 2.37927 0.00327 0.00000 -0.00728 -0.00757 2.37170 A11 1.74074 -0.00643 0.00000 -0.00375 -0.00352 1.73722 A12 1.97184 0.00402 0.00000 0.00056 0.00043 1.97227 A13 1.01108 -0.00994 0.00000 0.02135 0.02141 1.03249 A14 1.74078 -0.00642 0.00000 -0.00376 -0.00352 1.73726 A15 2.37925 0.00327 0.00000 -0.00727 -0.00757 2.37169 A16 2.24250 -0.01268 0.00000 -0.01071 -0.01089 2.23161 A17 1.98170 0.01202 0.00000 0.00424 0.00445 1.98616 A18 1.97185 0.00402 0.00000 0.00056 0.00043 1.97228 A19 2.15284 0.02399 0.00000 0.00374 0.00382 2.15666 A20 2.06171 -0.01236 0.00000 -0.00321 -0.00326 2.05845 A21 2.06624 -0.01179 0.00000 -0.00096 -0.00101 2.06524 A22 2.24865 -0.01262 0.00000 -0.00805 -0.00826 2.24040 A23 1.99711 0.01056 0.00000 0.00923 0.00910 2.00620 A24 1.98626 0.00415 0.00000 0.00600 0.00603 1.99229 A25 0.88385 -0.00848 0.00000 -0.02475 -0.02444 0.85941 A26 2.40716 -0.00093 0.00000 0.00265 0.00257 2.40973 A27 1.74200 -0.00369 0.00000 -0.00393 -0.00403 1.73797 A28 0.88398 -0.00846 0.00000 -0.02473 -0.02442 0.85956 A29 1.74194 -0.00369 0.00000 -0.00393 -0.00404 1.73791 A30 2.40719 -0.00093 0.00000 0.00265 0.00257 2.40976 D1 -2.82954 -0.00968 0.00000 -0.03402 -0.03390 -2.86345 D2 0.38787 -0.00660 0.00000 -0.02706 -0.02698 0.36089 D3 -0.05107 -0.00091 0.00000 -0.00761 -0.00775 -0.05882 D4 -3.11684 0.00217 0.00000 -0.00066 -0.00083 -3.11767 D5 -1.25750 0.01047 0.00000 -0.01039 -0.01035 -1.26784 D6 2.73675 0.01234 0.00000 -0.00055 -0.00063 2.73612 D7 0.06777 0.00164 0.00000 0.01378 0.01365 0.08142 D8 1.80846 0.00741 0.00000 -0.01723 -0.01716 1.79130 D9 -0.48048 0.00929 0.00000 -0.00739 -0.00744 -0.48792 D10 3.13373 -0.00141 0.00000 0.00694 0.00684 3.14057 D11 -3.14153 -0.00001 0.00000 -0.00001 -0.00001 -3.14154 D12 -0.87939 -0.00818 0.00000 -0.01683 -0.01681 -0.89620 D13 1.54446 -0.00663 0.00000 -0.03302 -0.03292 1.51154 D14 -1.54430 0.00663 0.00000 0.03301 0.03292 -1.51139 D15 0.71784 -0.00155 0.00000 0.01620 0.01612 0.73396 D16 -3.14150 0.00000 0.00000 0.00001 0.00001 -3.14149 D17 0.87948 0.00818 0.00000 0.01682 0.01680 0.89628 D18 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D19 -0.71772 0.00155 0.00000 -0.01619 -0.01611 -0.73383 D20 1.25747 -0.01047 0.00000 0.01037 0.01033 1.26780 D21 -1.80849 -0.00742 0.00000 0.01721 0.01714 -1.79135 D22 -0.06776 -0.00164 0.00000 -0.01378 -0.01365 -0.08141 D23 -3.13373 0.00141 0.00000 -0.00693 -0.00684 -3.14056 D24 -2.73682 -0.01235 0.00000 0.00053 0.00061 -2.73621 D25 0.48040 -0.00930 0.00000 0.00738 0.00742 0.48783 D26 0.05107 0.00091 0.00000 0.00761 0.00776 0.05883 D27 2.82946 0.00967 0.00000 0.03400 0.03389 2.86335 D28 3.11685 -0.00217 0.00000 0.00066 0.00083 3.11768 D29 -0.38795 0.00659 0.00000 0.02705 0.02697 -0.36098 D30 1.13267 -0.00231 0.00000 -0.03457 -0.03453 1.09814 D31 -1.93310 0.00077 0.00000 -0.02762 -0.02761 -1.96071 D32 -3.14155 -0.00001 0.00000 -0.00002 -0.00002 -3.14157 D33 0.82130 0.00962 0.00000 -0.00558 -0.00581 0.81549 D34 -1.68121 0.00935 0.00000 -0.01600 -0.01604 -1.69724 D35 1.68134 -0.00935 0.00000 0.01600 0.01603 1.69737 D36 -0.63900 0.00027 0.00000 0.01043 0.01023 -0.62877 D37 -3.14150 0.00000 0.00000 0.00001 0.00001 -3.14149 D38 -0.82122 -0.00962 0.00000 0.00556 0.00579 -0.81543 D39 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D40 0.63912 -0.00026 0.00000 -0.01043 -0.01022 0.62889 D41 -1.13270 0.00230 0.00000 0.03455 0.03451 -1.09818 D42 1.93308 -0.00078 0.00000 0.02760 0.02759 1.96067 Item Value Threshold Converged? Maximum Force 0.029928 0.000450 NO RMS Force 0.009599 0.000300 NO Maximum Displacement 0.137858 0.001800 NO RMS Displacement 0.041981 0.001200 NO Predicted change in Energy=-1.068309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443109 -0.388941 0.835607 2 6 0 0.357790 0.376633 1.960020 3 6 0 1.457358 1.016127 2.546961 4 6 0 1.090471 -2.270298 2.760954 5 6 0 2.189929 -1.630638 3.347877 6 6 0 2.104469 -0.864942 4.472216 7 1 0 -0.506327 -0.593672 0.347059 8 1 0 -0.598296 0.435389 2.472293 9 1 0 3.146044 -1.689364 2.835655 10 1 0 1.235386 -0.675847 5.093837 11 1 0 3.053868 -0.660161 4.960813 12 1 0 1.312150 -0.578055 0.213934 13 1 0 1.189902 1.874417 3.161606 14 1 0 2.478490 1.059612 2.178290 15 1 0 0.069328 -2.313824 3.129590 16 1 0 1.358000 -3.128584 2.146334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362970 0.000000 3 C 2.435498 1.400893 0.000000 4 C 2.768672 2.860868 3.313758 0.000000 5 C 3.302225 3.051560 2.860681 1.400875 0.000000 6 C 4.026365 3.302048 2.768353 2.435495 1.362987 7 H 1.087209 2.071192 3.359625 3.344806 4.165333 8 H 2.107792 1.086267 2.137415 3.202500 3.579010 9 H 3.605156 3.579028 3.202294 2.137392 1.086267 10 H 4.340799 3.420336 3.065718 2.829420 2.207069 11 H 4.889472 4.165157 3.344468 3.359590 2.071178 12 H 1.085115 2.207046 2.829403 3.065965 3.420530 13 H 3.330279 2.092743 1.089028 4.165222 3.649679 14 H 2.836173 2.238631 1.086518 3.654367 2.947651 15 H 3.017820 2.947823 3.654402 1.086517 2.238602 16 H 3.171856 3.649888 4.165214 1.089029 2.092762 6 7 8 9 10 6 C 0.000000 7 H 4.889454 0.000000 8 H 3.604925 2.363059 0.000000 9 H 2.107814 4.553401 4.320496 0.000000 10 H 1.085115 5.056898 3.386698 3.126854 0.000000 11 H 1.087208 5.828047 4.553159 2.363060 1.823408 12 H 4.340857 1.823410 3.126830 3.386975 4.881486 13 H 3.171469 4.109785 2.396582 4.078390 3.199911 14 H 3.017597 3.872452 3.153206 2.904243 3.613522 15 H 2.836142 3.321563 2.904468 3.153178 2.810858 16 H 3.330318 3.624760 4.078633 2.396585 3.836499 11 12 13 14 15 11 H 0.000000 12 H 5.056993 0.000000 13 H 3.624306 3.836448 0.000000 14 H 3.321311 2.810872 1.814188 0.000000 15 H 3.872397 3.613661 4.335674 4.253128 0.000000 16 H 4.109790 3.200230 5.107744 4.335609 1.814195 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.853690 0.750581 -0.231534 2 6 0 1.421752 -0.371218 0.410871 3 6 0 0.786704 -1.438748 -0.236891 4 6 0 -0.786859 1.438837 0.236809 5 6 0 -1.421763 0.371196 -0.410871 6 6 0 -1.853522 -0.750646 0.231615 7 1 0 2.555667 1.360213 0.332026 8 1 0 1.506267 -0.410272 1.493141 9 1 0 -1.506315 0.410195 -1.493140 10 1 0 -1.827844 -0.970407 1.293933 11 1 0 -2.555495 -1.360334 -0.331889 12 1 0 1.828060 0.970391 -1.293843 13 1 0 0.863654 -2.384941 0.296756 14 1 0 0.614324 -1.564915 -1.302202 15 1 0 -0.614467 1.565057 1.302112 16 1 0 -0.863860 2.385000 -0.296888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7174856 2.6451293 1.9329835 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 215.6403104555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.536506598 A.U. after 12 cycles Convg = 0.5751D-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 -0.015730315 -0.024254853 0.000948394 2 6 0.039867962 0.016513729 0.005838625 3 6 -0.018227290 0.014700489 0.020502751 4 6 0.018251140 -0.014700268 -0.020462542 5 6 -0.039889692 -0.016558279 -0.005871589 6 6 0.015726790 0.024293930 -0.000953607 7 1 0.008705087 -0.013320746 0.004463886 8 1 0.006258044 0.007716019 -0.009180468 9 1 -0.006255834 -0.007713636 0.009183648 10 1 0.002945889 -0.009560335 -0.013349672 11 1 -0.008705304 0.013322733 -0.004463106 12 1 -0.002944749 0.009555559 0.013350473 13 1 0.008115748 -0.011779042 0.005542757 14 1 -0.014823634 -0.008250490 -0.005712576 15 1 0.014820910 0.008251468 0.005709795 16 1 -0.008114753 0.011783722 -0.005546769 ------------------------------------------------------------------- Cartesian Forces: Max 0.039889692 RMS 0.014425229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031391066 RMS 0.009322584 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 --- 0.00503 0.00535 0.01028 0.01883 0.01904 Eigenvalues --- 0.02192 0.02354 0.02355 0.02455 0.02664 Eigenvalues --- 0.02736 0.03018 0.03466 0.03690 0.06751 Eigenvalues --- 0.06982 0.09699 0.10283 0.10671 0.11005 Eigenvalues --- 0.11434 0.12171 0.13543 0.13794 0.15937 Eigenvalues --- 0.15953 0.17013 0.21565 0.34405 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34473 0.34597 0.34625 0.43242 0.46493 Eigenvalues --- 0.49069 0.490691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00001 0.00000 0.00000 0.00001 0.00000 R6 R7 R8 R9 R10 1 0.00028 0.00000 0.00000 0.00001 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00001 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00076 -0.00876 0.00148 0.00481 -0.00117 A5 A6 A7 A8 A9 1 -0.00044 0.00165 0.01511 0.00854 -0.00335 A10 A11 A12 A13 A14 1 0.00938 -0.01781 -0.00436 -0.01498 0.01781 A15 A16 A17 A18 A19 1 -0.00942 0.00335 -0.00852 0.00432 0.00120 A20 A21 A22 A23 A24 1 -0.00165 0.00042 -0.00147 0.00877 -0.00482 A25 A26 A27 A28 A29 1 -0.01586 -0.00642 0.01625 0.01582 -0.01623 A30 D1 D2 D3 D4 1 0.00641 0.06938 0.06869 0.06090 0.06021 D5 D6 D7 D8 D9 1 0.07126 0.06276 0.06140 0.07186 0.06335 D10 D11 D12 D13 D14 1 0.06200 0.19206 0.18876 0.21501 0.21520 D15 D16 D17 D18 D19 1 0.21190 0.23815 0.18880 0.18550 0.21175 D20 D21 D22 D23 D24 1 0.07153 0.07198 0.06156 0.06201 0.06298 D25 D26 D27 D28 D29 1 0.06343 0.06073 0.06924 0.06019 0.06870 D30 D31 D32 D33 D34 1 0.06874 0.06805 0.22177 0.21644 0.25062 D35 D36 D37 D38 D39 1 0.25063 0.24530 0.27948 0.21644 0.21111 D40 D41 D42 1 0.24529 0.06859 0.06805 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03551 0.00001 -0.00004 0.00503 2 R2 0.00134 0.00000 -0.03883 0.00535 3 R3 0.00068 0.00000 0.00000 0.01028 4 R4 -0.03685 0.00001 -0.00008 0.01883 5 R5 -0.00046 0.00000 0.01014 0.01904 6 R6 0.63486 0.00028 -0.00058 0.02192 7 R7 -0.00218 0.00000 0.01219 0.02354 8 R8 -0.00190 0.00000 0.00022 0.02355 9 R9 -0.03686 0.00001 0.00000 0.02455 10 R10 -0.00190 0.00000 0.00959 0.02664 11 R11 -0.00218 0.00000 0.01137 0.02736 12 R12 0.03551 0.00001 0.00000 0.03018 13 R13 -0.00046 0.00000 -0.00835 0.03466 14 R14 0.00068 0.00000 0.00001 0.03690 15 R15 0.00134 0.00000 -0.00007 0.06751 16 R16 -0.65014 0.00076 -0.01879 0.06982 17 A1 -0.00796 -0.00876 -0.00382 0.09699 18 A2 0.00140 0.00148 0.00000 0.10283 19 A3 -0.00999 0.00481 -0.00001 0.10671 20 A4 0.01092 -0.00117 -0.00595 0.11005 21 A5 -0.00733 -0.00044 0.00000 0.11434 22 A6 -0.00395 0.00165 -0.01058 0.12171 23 A7 -0.09338 0.01511 -0.03086 0.13543 24 A8 0.01038 0.00854 -0.00003 0.13794 25 A9 0.00921 -0.00335 0.00000 0.15937 26 A10 0.02663 0.00938 -0.00075 0.15953 27 A11 -0.00242 -0.01781 -0.00002 0.17013 28 A12 0.01079 -0.00436 0.04534 0.21565 29 A13 -0.09339 -0.01498 -0.02034 0.34405 30 A14 -0.00241 0.01781 -0.00103 0.34436 31 A15 0.02662 -0.00942 -0.00008 0.34436 32 A16 0.00922 0.00335 -0.00075 0.34436 33 A17 0.01037 -0.00852 0.00078 0.34441 34 A18 0.01078 0.00432 -0.00001 0.34441 35 A19 0.01092 0.00120 0.00040 0.34441 36 A20 -0.00395 -0.00165 -0.01679 0.34473 37 A21 -0.00733 0.00042 0.00000 0.34597 38 A22 0.00140 -0.00147 -0.01762 0.34625 39 A23 -0.00796 0.00877 0.01011 0.43242 40 A24 -0.00999 -0.00482 0.03103 0.46493 41 A25 0.07368 -0.01586 0.00000 0.49069 42 A26 -0.01454 -0.00642 -0.00003 0.49069 43 A27 -0.00041 0.01625 0.000001000.00000 44 A28 0.07368 0.01582 0.000001000.00000 45 A29 -0.00040 -0.01623 0.000001000.00000 46 A30 -0.01456 0.00641 0.000001000.00000 47 D1 0.05067 0.06938 0.000001000.00000 48 D2 0.05620 0.06869 0.000001000.00000 49 D3 -0.01258 0.06090 0.000001000.00000 50 D4 -0.00705 0.06021 0.000001000.00000 51 D5 0.09108 0.07126 0.000001000.00000 52 D6 0.07071 0.06276 0.000001000.00000 53 D7 -0.00675 0.06140 0.000001000.00000 54 D8 0.08541 0.07186 0.000001000.00000 55 D9 0.06504 0.06335 0.000001000.00000 56 D10 -0.01242 0.06200 0.000001000.00000 57 D11 -0.00001 0.19206 0.000001000.00000 58 D12 0.03702 0.18876 0.000001000.00000 59 D13 0.09156 0.21501 0.000001000.00000 60 D14 -0.09157 0.21520 0.000001000.00000 61 D15 -0.05455 0.21190 0.000001000.00000 62 D16 0.00000 0.23815 0.000001000.00000 63 D17 -0.03703 0.18880 0.000001000.00000 64 D18 0.00000 0.18550 0.000001000.00000 65 D19 0.05454 0.21175 0.000001000.00000 66 D20 -0.09109 0.07153 0.000001000.00000 67 D21 -0.08541 0.07198 0.000001000.00000 68 D22 0.00675 0.06156 0.000001000.00000 69 D23 0.01243 0.06201 0.000001000.00000 70 D24 -0.07072 0.06298 0.000001000.00000 71 D25 -0.06505 0.06343 0.000001000.00000 72 D26 0.01259 0.06073 0.000001000.00000 73 D27 -0.05066 0.06924 0.000001000.00000 74 D28 0.00704 0.06019 0.000001000.00000 75 D29 -0.05621 0.06870 0.000001000.00000 76 D30 0.07648 0.06874 0.000001000.00000 77 D31 0.08201 0.06805 0.000001000.00000 78 D32 0.00001 0.22177 0.000001000.00000 79 D33 0.04029 0.21644 0.000001000.00000 80 D34 0.09111 0.25062 0.000001000.00000 81 D35 -0.09109 0.25063 0.000001000.00000 82 D36 -0.05081 0.24530 0.000001000.00000 83 D37 0.00001 0.27948 0.000001000.00000 84 D38 -0.04028 0.21644 0.000001000.00000 85 D39 0.00000 0.21111 0.000001000.00000 86 D40 0.05081 0.24529 0.000001000.00000 87 D41 -0.07647 0.06859 0.000001000.00000 88 D42 -0.08202 0.06805 0.000001000.00000 RFO step: Lambda0=5.035222781D-03 Lambda=-5.35698487D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.002 Iteration 1 RMS(Cart)= 0.03389746 RMS(Int)= 0.00035802 Iteration 2 RMS(Cart)= 0.00043608 RMS(Int)= 0.00015069 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57564 0.02093 0.00000 0.00009 0.00035 2.57600 R2 2.05453 -0.00710 0.00000 -0.00005 -0.00005 2.05448 R3 2.05057 -0.01167 0.00000 -0.00006 -0.00006 2.05051 R4 2.64730 -0.00924 0.00000 -0.00006 0.00025 2.64756 R5 2.05275 -0.00942 0.00000 -0.00005 -0.00005 2.05270 R6 6.26210 -0.00967 0.00000 -0.00022 -0.00048 6.26162 R7 2.05796 -0.00815 0.00000 -0.00005 -0.00005 2.05791 R8 2.05322 -0.01232 0.00000 -0.00007 -0.00007 2.05315 R9 2.64727 -0.00927 0.00000 -0.00006 0.00026 2.64753 R10 2.05322 -0.01232 0.00000 -0.00007 -0.00007 2.05315 R11 2.05797 -0.00815 0.00000 -0.00005 -0.00005 2.05791 R12 2.57567 0.02095 0.00000 0.00009 0.00034 2.57602 R13 2.05275 -0.00942 0.00000 -0.00005 -0.00005 2.05270 R14 2.05057 -0.01167 0.00000 -0.00006 -0.00006 2.05051 R15 2.05452 -0.00710 0.00000 -0.00005 -0.00005 2.05448 R16 7.60873 -0.03139 0.00000 -0.00109 -0.00127 7.60746 A1 2.00624 0.00945 0.00000 -0.00250 -0.00272 2.00352 A2 2.24038 -0.01173 0.00000 0.00028 0.00035 2.24074 A3 1.99229 0.00397 0.00000 0.00150 0.00158 1.99387 A4 2.15666 0.02146 0.00000 -0.00018 0.00007 2.15673 A5 2.06522 -0.01056 0.00000 -0.00021 -0.00034 2.06489 A6 2.05846 -0.01106 0.00000 0.00040 0.00028 2.05874 A7 1.03262 -0.00952 0.00000 0.00438 0.00471 1.03733 A8 1.98611 0.01141 0.00000 0.00272 0.00253 1.98864 A9 2.23163 -0.01188 0.00000 -0.00117 -0.00114 2.23049 A10 2.37170 0.00439 0.00000 0.00283 0.00274 2.37444 A11 1.73722 -0.00690 0.00000 -0.00543 -0.00553 1.73169 A12 1.97227 0.00374 0.00000 -0.00123 -0.00115 1.97112 A13 1.03249 -0.00954 0.00000 -0.00465 -0.00430 1.02818 A14 1.73726 -0.00690 0.00000 0.00526 0.00515 1.74241 A15 2.37169 0.00439 0.00000 -0.00281 -0.00290 2.36879 A16 2.23161 -0.01188 0.00000 0.00084 0.00087 2.23248 A17 1.98616 0.01142 0.00000 -0.00239 -0.00259 1.98356 A18 1.97228 0.00374 0.00000 0.00137 0.00146 1.97374 A19 2.15666 0.02146 0.00000 0.00053 0.00077 2.15743 A20 2.05845 -0.01106 0.00000 -0.00059 -0.00070 2.05775 A21 2.06524 -0.01056 0.00000 0.00004 -0.00008 2.06516 A22 2.24040 -0.01173 0.00000 -0.00061 -0.00054 2.23986 A23 2.00620 0.00945 0.00000 0.00276 0.00255 2.00875 A24 1.99229 0.00398 0.00000 -0.00139 -0.00131 1.99098 A25 0.85941 -0.00737 0.00000 -0.00477 -0.00440 0.85501 A26 2.40973 -0.00140 0.00000 -0.00197 -0.00208 2.40765 A27 1.73797 -0.00324 0.00000 0.00479 0.00472 1.74269 A28 0.85956 -0.00736 0.00000 0.00474 0.00509 0.86465 A29 1.73791 -0.00325 0.00000 -0.00495 -0.00501 1.73290 A30 2.40976 -0.00140 0.00000 0.00188 0.00175 2.41152 D1 -2.86345 -0.00850 0.00000 0.02058 0.02082 -2.84263 D2 0.36089 -0.00558 0.00000 0.02048 0.02058 0.38147 D3 -0.05882 -0.00090 0.00000 0.01812 0.01814 -0.04068 D4 -3.11767 0.00201 0.00000 0.01802 0.01790 -3.09977 D5 -1.26784 0.01170 0.00000 0.02165 0.02151 -1.24634 D6 2.73612 0.01190 0.00000 0.01916 0.01899 2.75511 D7 0.08142 0.00189 0.00000 0.01856 0.01856 0.09998 D8 1.79130 0.00882 0.00000 0.02172 0.02172 1.81302 D9 -0.48792 0.00902 0.00000 0.01923 0.01920 -0.46872 D10 3.14057 -0.00100 0.00000 0.01863 0.01877 -3.12385 D11 -3.14154 -0.00001 0.00000 0.05762 0.05761 -3.08394 D12 -0.89620 -0.00734 0.00000 0.05652 0.05652 -0.83968 D13 1.51154 -0.00564 0.00000 0.06442 0.06430 1.57584 D14 -1.51139 0.00564 0.00000 0.06464 0.06475 -1.44664 D15 0.73396 -0.00169 0.00000 0.06355 0.06366 0.79762 D16 -3.14149 0.00000 0.00000 0.07145 0.07144 -3.07005 D17 0.89628 0.00733 0.00000 0.05674 0.05674 0.95302 D18 -3.14156 0.00000 0.00000 0.05565 0.05565 -3.08591 D19 -0.73383 0.00169 0.00000 0.06355 0.06344 -0.67039 D20 1.26780 -0.01171 0.00000 0.02118 0.02133 1.28913 D21 -1.79135 -0.00882 0.00000 0.02142 0.02143 -1.76992 D22 -0.08141 -0.00189 0.00000 0.01833 0.01833 -0.06308 D23 -3.14056 0.00100 0.00000 0.01857 0.01843 -3.12213 D24 -2.73621 -0.01192 0.00000 0.01856 0.01873 -2.71747 D25 0.48783 -0.00903 0.00000 0.01880 0.01884 0.50666 D26 0.05883 0.00091 0.00000 0.01837 0.01835 0.07718 D27 2.86335 0.00849 0.00000 0.02101 0.02077 2.88413 D28 3.11768 -0.00201 0.00000 0.01810 0.01822 3.13590 D29 -0.36098 0.00557 0.00000 0.02074 0.02065 -0.34033 D30 1.09814 -0.00083 0.00000 0.02053 0.02078 1.11892 D31 -1.96071 0.00208 0.00000 0.02043 0.02054 -1.94016 D32 -3.14157 -0.00001 0.00000 0.06653 0.06652 -3.07505 D33 0.81549 0.00932 0.00000 0.06508 0.06513 0.88062 D34 -1.69724 0.00941 0.00000 0.07544 0.07561 -1.62164 D35 1.69737 -0.00941 0.00000 0.07493 0.07476 1.77212 D36 -0.62877 -0.00009 0.00000 0.07349 0.07337 -0.55540 D37 -3.14149 0.00001 0.00000 0.08384 0.08384 -3.05765 D38 -0.81543 -0.00932 0.00000 0.06478 0.06473 -0.75071 D39 -3.14156 0.00000 0.00000 0.06333 0.06334 -3.07823 D40 0.62889 0.00009 0.00000 0.07369 0.07381 0.70270 D41 -1.09818 0.00082 0.00000 0.02067 0.02040 -1.07778 D42 1.96067 -0.00209 0.00000 0.02040 0.02028 1.98094 Item Value Threshold Converged? Maximum Force 0.031391 0.000450 NO RMS Force 0.009323 0.000300 NO Maximum Displacement 0.092596 0.001800 NO RMS Displacement 0.033896 0.001200 NO Predicted change in Energy= 1.146877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415557 -0.395085 0.850115 2 6 0 0.361795 0.384418 1.967113 3 6 0 1.481064 1.014327 2.526867 4 6 0 1.114482 -2.271896 2.740594 5 6 0 2.193426 -1.622841 3.354954 6 6 0 2.076916 -0.870919 4.486001 7 1 0 -0.544339 -0.572902 0.371629 8 1 0 -0.584065 0.462988 2.495409 9 1 0 3.159245 -1.662133 2.859403 10 1 0 1.197682 -0.713915 5.102197 11 1 0 3.014953 -0.639679 4.984581 12 1 0 1.273422 -0.616478 0.223654 13 1 0 1.238650 1.872490 3.151938 14 1 0 2.491989 1.051282 2.130498 15 1 0 0.083896 -2.321882 3.080941 16 1 0 1.407000 -3.129923 2.137149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363158 0.000000 3 C 2.435826 1.401026 0.000000 4 C 2.754057 2.867196 3.313506 0.000000 5 C 3.307933 3.051240 2.854443 1.401011 0.000000 6 C 4.025692 3.295802 2.783415 2.436280 1.363169 7 H 1.087184 2.069567 3.356577 3.354141 4.183056 8 H 2.107730 1.086242 2.137692 3.228741 3.578262 9 H 3.629114 3.579145 3.176525 2.137049 1.086241 10 H 4.335155 3.425462 3.114394 2.830441 2.206923 11 H 4.889836 4.146460 3.336001 3.363242 2.072969 12 H 1.085081 2.207375 2.829741 3.016729 3.415291 13 H 3.334331 2.094527 1.089000 4.166600 3.629070 14 H 2.836005 2.238108 1.086481 3.648733 2.956242 15 H 2.966333 2.939710 3.659148 1.086481 2.239164 16 H 3.181000 3.670417 4.163194 1.089001 2.091127 6 7 8 9 10 6 C 0.000000 7 H 4.887520 0.000000 8 H 3.580864 2.363278 0.000000 9 H 2.107908 4.592600 4.319838 0.000000 10 H 1.085081 5.043093 3.369728 3.126814 0.000000 11 H 1.087183 5.826864 4.512736 2.362756 1.822585 12 H 4.344875 1.824295 3.126719 3.405421 4.880103 13 H 3.163654 4.109636 2.395834 4.033338 3.239549 14 H 3.068474 3.866637 3.152992 2.887759 3.690818 15 H 2.837536 3.285419 2.923101 3.153112 2.812748 16 H 3.327009 3.669216 4.123312 2.397169 3.830459 11 12 13 14 15 11 H 0.000000 12 H 5.069506 0.000000 13 H 3.581176 3.843308 0.000000 14 H 3.358367 2.811118 1.813444 0.000000 15 H 3.878755 3.533760 4.351006 4.252115 0.000000 16 H 4.110316 3.161758 5.107081 4.319690 1.815015 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852615 0.756747 -0.200510 2 6 0 1.418591 -0.381722 0.410811 3 6 0 0.790278 -1.434182 -0.267735 4 6 0 -0.783431 1.443070 0.205751 5 6 0 -1.424792 0.360525 -0.410352 6 6 0 -1.853790 -0.744757 0.262359 7 1 0 2.564794 1.341116 0.376796 8 1 0 1.496041 -0.447318 1.492301 9 1 0 -1.516938 0.373237 -1.492603 10 1 0 -1.834783 -0.931754 1.331037 11 1 0 -2.545216 -1.379173 -0.286652 12 1 0 1.820076 1.009546 -1.255229 13 1 0 0.848019 -2.390595 0.249818 14 1 0 0.640088 -1.540567 -1.338514 15 1 0 -0.588663 1.589025 1.264621 16 1 0 -0.880249 2.378400 -0.343528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7157903 2.6451594 1.9333067 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 215.6336118348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.536241170 A.U. after 13 cycles Convg = 0.4751D-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 -0.013942218 -0.025237205 0.000268362 2 6 0.041582811 0.018127316 0.006638790 3 6 -0.021372483 0.014937437 0.020240631 4 6 0.015217693 -0.014418534 -0.020324395 5 6 -0.038357737 -0.014817402 -0.004841865 6 6 0.017392070 0.022875781 -0.001816732 7 1 0.008286924 -0.014554387 0.004667514 8 1 0.006226527 0.007613883 -0.009294454 9 1 -0.006241444 -0.007763885 0.009015039 10 1 0.002967989 -0.008181632 -0.013940581 11 1 -0.009018944 0.012116309 -0.004292400 12 1 -0.002839977 0.010954093 0.012673913 13 1 0.007808738 -0.011726558 0.004797041 14 1 -0.014449706 -0.009101462 -0.004455478 15 1 0.015115513 0.007357182 0.007022858 16 1 -0.008375755 0.011819064 -0.006358243 ------------------------------------------------------------------- Cartesian Forces: Max 0.041582811 RMS 0.014437488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031330596 RMS 0.009308727 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 --- 0.00467 0.00616 0.01040 0.01852 0.01930 Eigenvalues --- 0.02098 0.02341 0.02356 0.02535 0.02655 Eigenvalues --- 0.02735 0.03067 0.03469 0.03694 0.06736 Eigenvalues --- 0.06993 0.09690 0.10284 0.10670 0.11006 Eigenvalues --- 0.11505 0.12170 0.13542 0.13792 0.15943 Eigenvalues --- 0.15953 0.17102 0.21573 0.34405 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34473 0.34597 0.34625 0.43242 0.46489 Eigenvalues --- 0.49069 0.492881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.01711 0.00328 -0.00215 -0.00502 -0.00220 R6 R7 R8 R9 R10 1 0.16008 0.00214 -0.00008 0.02219 -0.00234 R11 R12 R13 R14 R15 1 0.00336 -0.00577 -0.00213 -0.00025 0.00209 R16 A1 A2 A3 A4 1 0.69608 -0.02496 0.01317 0.00274 0.01692 A5 A6 A7 A8 A9 1 -0.00535 -0.00801 0.06799 0.03221 -0.00551 A10 A11 A12 A13 A14 1 -0.01138 -0.03412 -0.02317 0.05344 0.03149 A15 A16 A17 A18 A19 1 -0.02330 -0.00615 -0.01312 -0.01316 0.00062 A20 A21 A22 A23 A24 1 0.00383 0.00019 -0.00813 0.03201 -0.00633 A25 A26 A27 A28 A29 1 -0.01016 -0.00309 0.02571 -0.03113 -0.00751 A30 D1 D2 D3 D4 1 -0.00376 0.09182 0.04038 0.05816 0.00672 D5 D6 D7 D8 D9 1 -0.05853 -0.03776 -0.04172 -0.00714 0.01363 D10 D11 D12 D13 D14 1 0.00967 0.07769 0.03654 0.03183 0.20100 D15 D16 D17 D18 D19 1 0.15985 0.15514 0.08091 0.03976 0.03504 D20 D21 D22 D23 D24 1 0.17303 0.10577 0.07135 0.00408 0.15457 D25 D26 D27 D28 D29 1 0.08730 -0.06514 0.00015 0.00256 0.06785 D30 D31 D32 D33 D34 1 0.07520 0.02376 0.14285 0.12881 0.16593 D35 D36 D37 D38 D39 1 0.19748 0.18344 0.22056 0.14129 0.12726 D40 D41 D42 1 0.16437 -0.02334 0.04435 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03464 0.01711 -0.03154 0.00467 2 R2 0.00134 0.00328 -0.02236 0.00616 3 R3 0.00068 -0.00215 -0.00085 0.01040 4 R4 -0.03764 -0.00502 0.00591 0.01852 5 R5 -0.00046 -0.00220 0.00721 0.01930 6 R6 0.63482 0.16008 -0.00269 0.02098 7 R7 -0.00218 0.00214 0.01052 0.02341 8 R8 -0.00190 -0.00008 -0.00113 0.02356 9 R9 -0.03606 0.02219 0.00692 0.02535 10 R10 -0.00190 -0.00234 -0.01033 0.02655 11 R11 -0.00218 0.00336 -0.01069 0.02735 12 R12 0.03645 -0.00577 -0.00012 0.03067 13 R13 -0.00046 -0.00213 0.00835 0.03469 14 R14 0.00068 -0.00025 0.00033 0.03694 15 R15 0.00134 0.00209 -0.00427 0.06736 16 R16 -0.65014 0.69608 -0.01861 0.06993 17 A1 -0.00856 -0.02496 -0.00387 0.09690 18 A2 0.00177 0.01317 -0.00018 0.10284 19 A3 -0.00986 0.00274 -0.00129 0.10670 20 A4 0.01353 0.01692 -0.00610 0.11006 21 A5 -0.00866 -0.00535 0.00239 0.11505 22 A6 -0.00522 -0.00801 -0.01040 0.12170 23 A7 -0.09245 0.06799 -0.03065 0.13542 24 A8 0.00962 0.03221 -0.00135 0.13792 25 A9 0.00963 -0.00551 -0.00062 0.15943 26 A10 0.02703 -0.01138 -0.00078 0.15953 27 A11 -0.00288 -0.03412 0.00298 0.17102 28 A12 0.01101 -0.02317 0.04488 0.21573 29 A13 -0.09424 0.05344 -0.02033 0.34405 30 A14 -0.00193 0.03149 -0.00102 0.34436 31 A15 0.02613 -0.02330 0.00066 0.34436 32 A16 0.00881 -0.00615 -0.00041 0.34437 33 A17 0.01105 -0.01312 -0.00076 0.34441 34 A18 0.01060 -0.01316 0.00036 0.34441 35 A19 0.00838 0.00062 -0.00042 0.34442 36 A20 -0.00272 0.00383 -0.01675 0.34473 37 A21 -0.00604 0.00019 -0.00001 0.34597 38 A22 0.00099 -0.00813 -0.01757 0.34625 39 A23 -0.00734 0.03201 0.00983 0.43242 40 A24 -0.01012 -0.00633 0.03082 0.46489 41 A25 0.07337 -0.01016 0.00156 0.49069 42 A26 -0.01447 -0.00309 -0.00578 0.49288 43 A27 0.00008 0.02571 0.000001000.00000 44 A28 0.07409 -0.03113 0.000001000.00000 45 A29 -0.00096 -0.00751 0.000001000.00000 46 A30 -0.01460 -0.00376 0.000001000.00000 47 D1 0.05158 0.09182 0.000001000.00000 48 D2 0.05695 0.04038 0.000001000.00000 49 D3 -0.01146 0.05816 0.000001000.00000 50 D4 -0.00609 0.00672 0.000001000.00000 51 D5 0.09190 -0.05853 0.000001000.00000 52 D6 0.07142 -0.03776 0.000001000.00000 53 D7 -0.00594 -0.04172 0.000001000.00000 54 D8 0.08640 -0.00714 0.000001000.00000 55 D9 0.06591 0.01363 0.000001000.00000 56 D10 -0.01145 0.00967 0.000001000.00000 57 D11 0.00372 0.07769 0.000001000.00000 58 D12 0.03992 0.03654 0.000001000.00000 59 D13 0.09492 0.03183 0.000001000.00000 60 D14 -0.08813 0.20100 0.000001000.00000 61 D15 -0.05193 0.15985 0.000001000.00000 62 D16 0.00307 0.15514 0.000001000.00000 63 D17 -0.03408 0.08091 0.000001000.00000 64 D18 0.00213 0.03976 0.000001000.00000 65 D19 0.05712 0.03504 0.000001000.00000 66 D20 -0.09007 0.17303 0.000001000.00000 67 D21 -0.08426 0.10577 0.000001000.00000 68 D22 0.00758 0.07135 0.000001000.00000 69 D23 0.01339 0.00408 0.000001000.00000 70 D24 -0.06995 0.15457 0.000001000.00000 71 D25 -0.06413 0.08730 0.000001000.00000 72 D26 0.01374 -0.06514 0.000001000.00000 73 D27 -0.04975 0.00015 0.000001000.00000 74 D28 0.00806 0.00256 0.000001000.00000 75 D29 -0.05543 0.06785 0.000001000.00000 76 D30 0.07763 0.07520 0.000001000.00000 77 D31 0.08300 0.02376 0.000001000.00000 78 D32 0.00189 0.14285 0.000001000.00000 79 D33 0.04249 0.12881 0.000001000.00000 80 D34 0.09397 0.16593 0.000001000.00000 81 D35 -0.08820 0.19748 0.000001000.00000 82 D36 -0.04760 0.18344 0.000001000.00000 83 D37 0.00387 0.22056 0.000001000.00000 84 D38 -0.03803 0.14129 0.000001000.00000 85 D39 0.00257 0.12726 0.000001000.00000 86 D40 0.05404 0.16437 0.000001000.00000 87 D41 -0.07520 -0.02334 0.000001000.00000 88 D42 -0.08088 0.04435 0.000001000.00000 RFO step: Lambda0=3.396299465D-02 Lambda=-4.11065536D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.236 Iteration 1 RMS(Cart)= 0.03036798 RMS(Int)= 0.00042701 Iteration 2 RMS(Cart)= 0.00045270 RMS(Int)= 0.00013225 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00013225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57600 0.02322 0.00000 0.01613 0.01628 2.59227 R2 2.05448 -0.00699 0.00000 -0.00381 -0.00381 2.05067 R3 2.05051 -0.01180 0.00000 -0.00763 -0.00763 2.04288 R4 2.64756 -0.01241 0.00000 -0.00989 -0.00983 2.63773 R5 2.05270 -0.00939 0.00000 -0.00583 -0.00583 2.04687 R6 6.26162 -0.00958 0.00000 0.02804 0.02798 6.28960 R7 2.05791 -0.00823 0.00000 -0.00501 -0.00501 2.05290 R8 2.05315 -0.01213 0.00000 -0.00701 -0.00701 2.04614 R9 2.64753 -0.00644 0.00000 0.00323 0.00330 2.65083 R10 2.05315 -0.01248 0.00000 -0.00809 -0.00809 2.04506 R11 2.05791 -0.00804 0.00000 -0.00443 -0.00443 2.05349 R12 2.57602 0.01823 0.00000 0.00528 0.00543 2.58145 R13 2.05270 -0.00938 0.00000 -0.00580 -0.00580 2.04689 R14 2.05051 -0.01151 0.00000 -0.00672 -0.00672 2.04378 R15 2.05448 -0.00717 0.00000 -0.00438 -0.00438 2.05010 R16 7.60746 -0.03133 0.00000 0.11950 0.11941 7.72686 A1 2.00352 0.00849 0.00000 0.00302 0.00290 2.00642 A2 2.24074 -0.01105 0.00000 -0.01252 -0.01250 2.22823 A3 1.99387 0.00408 0.00000 0.00753 0.00757 2.00144 A4 2.15673 0.02113 0.00000 0.02479 0.02487 2.18160 A5 2.06489 -0.01026 0.00000 -0.01072 -0.01076 2.05413 A6 2.05874 -0.01104 0.00000 -0.01354 -0.01360 2.04514 A7 1.03733 -0.00994 0.00000 0.00905 0.00907 1.04641 A8 1.98864 0.01214 0.00000 0.03202 0.03220 2.02084 A9 2.23049 -0.01252 0.00000 -0.02116 -0.02123 2.20926 A10 2.37444 0.00482 0.00000 -0.00316 -0.00386 2.37058 A11 1.73169 -0.00748 0.00000 -0.02410 -0.02421 1.70748 A12 1.97112 0.00383 0.00000 -0.00084 -0.00117 1.96995 A13 1.02818 -0.00901 0.00000 0.00362 0.00393 1.03211 A14 1.74241 -0.00622 0.00000 0.00448 0.00460 1.74702 A15 2.36879 0.00378 0.00000 -0.00859 -0.00869 2.36009 A16 2.23248 -0.01122 0.00000 -0.02089 -0.02096 2.21152 A17 1.98356 0.01061 0.00000 0.01204 0.01204 1.99561 A18 1.97374 0.00366 0.00000 0.00314 0.00312 1.97686 A19 2.15743 0.02133 0.00000 0.01790 0.01803 2.17547 A20 2.05775 -0.01084 0.00000 -0.00830 -0.00842 2.04933 A21 2.06516 -0.01063 0.00000 -0.00858 -0.00870 2.05646 A22 2.23986 -0.01239 0.00000 -0.02254 -0.02262 2.21723 A23 2.00875 0.01037 0.00000 0.02827 0.02810 2.03685 A24 1.99098 0.00388 0.00000 0.00378 0.00356 1.99454 A25 0.85501 -0.00633 0.00000 -0.00284 -0.00255 0.85247 A26 2.40765 -0.00177 0.00000 -0.00613 -0.00607 2.40158 A27 1.74269 -0.00310 0.00000 0.00147 0.00134 1.74403 A28 0.86465 -0.00831 0.00000 -0.01333 -0.01310 0.85155 A29 1.73290 -0.00337 0.00000 -0.01270 -0.01297 1.71993 A30 2.41152 -0.00108 0.00000 -0.00632 -0.00633 2.40519 D1 -2.84263 -0.00847 0.00000 0.00809 0.00813 -2.83450 D2 0.38147 -0.00546 0.00000 0.00100 0.00099 0.38246 D3 -0.04068 -0.00160 0.00000 0.00273 0.00267 -0.03801 D4 -3.09977 0.00141 0.00000 -0.00435 -0.00446 -3.10423 D5 -1.24634 0.01202 0.00000 0.01017 0.01014 -1.23620 D6 2.75511 0.01199 0.00000 0.02586 0.02564 2.78075 D7 0.09998 0.00144 0.00000 -0.00071 -0.00080 0.09919 D8 1.81302 0.00904 0.00000 0.01735 0.01736 1.83038 D9 -0.46872 0.00901 0.00000 0.03304 0.03285 -0.43587 D10 -3.12385 -0.00153 0.00000 0.00647 0.00642 -3.11742 D11 -3.08394 -0.00111 0.00000 0.02943 0.02948 -3.05446 D12 -0.83968 -0.00825 0.00000 0.00067 0.00068 -0.83900 D13 1.57584 -0.00635 0.00000 0.00263 0.00264 1.57848 D14 -1.44664 0.00504 0.00000 0.08920 0.08915 -1.35748 D15 0.79762 -0.00210 0.00000 0.06044 0.06036 0.85798 D16 -3.07005 -0.00019 0.00000 0.06240 0.06232 -3.00773 D17 0.95302 0.00648 0.00000 0.04193 0.04202 0.99504 D18 -3.08591 -0.00066 0.00000 0.01316 0.01322 -3.07268 D19 -0.67039 0.00124 0.00000 0.01513 0.01518 -0.65521 D20 1.28913 -0.01111 0.00000 0.03729 0.03730 1.32643 D21 -1.76992 -0.00841 0.00000 0.02313 0.02309 -1.74684 D22 -0.06308 -0.00229 0.00000 0.01070 0.01078 -0.05231 D23 -3.12213 0.00041 0.00000 -0.00346 -0.00344 -3.12557 D24 -2.71747 -0.01169 0.00000 0.02243 0.02250 -2.69497 D25 0.50666 -0.00899 0.00000 0.00827 0.00829 0.51495 D26 0.07718 0.00019 0.00000 -0.00856 -0.00851 0.06867 D27 2.88413 0.00843 0.00000 0.02898 0.02898 2.91310 D28 3.13590 -0.00253 0.00000 0.00568 0.00578 -3.14151 D29 -0.34033 0.00571 0.00000 0.04321 0.04326 -0.29707 D30 1.11892 -0.00081 0.00000 0.01806 0.01800 1.13693 D31 -1.94016 0.00221 0.00000 0.01098 0.01086 -1.92930 D32 -3.07505 -0.00077 0.00000 0.05613 0.05626 -3.01879 D33 0.88062 0.00877 0.00000 0.06784 0.06784 0.94845 D34 -1.62164 0.00874 0.00000 0.09685 0.09687 -1.52476 D35 1.77212 -0.01014 0.00000 0.04788 0.04793 1.82005 D36 -0.55540 -0.00060 0.00000 0.05959 0.05950 -0.49590 D37 -3.05765 -0.00063 0.00000 0.08860 0.08854 -2.96911 D38 -0.75071 -0.00990 0.00000 0.03816 0.03830 -0.71241 D39 -3.07823 -0.00035 0.00000 0.04988 0.04987 -3.02835 D40 0.70270 -0.00038 0.00000 0.07889 0.07891 0.78161 D41 -1.07778 0.00072 0.00000 0.00206 0.00185 -1.07593 D42 1.98094 -0.00199 0.00000 0.01629 0.01613 1.99708 Item Value Threshold Converged? Maximum Force 0.031331 0.000450 NO RMS Force 0.009309 0.000300 NO Maximum Displacement 0.100995 0.001800 NO RMS Displacement 0.030479 0.001200 NO Predicted change in Energy=-9.071913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384933 -0.396582 0.834006 2 6 0 0.366354 0.400535 1.950258 3 6 0 1.483818 1.024977 2.506741 4 6 0 1.135371 -2.277359 2.732158 5 6 0 2.195908 -1.620208 3.373358 6 6 0 2.076891 -0.892400 4.523230 7 1 0 -0.582301 -0.554823 0.368170 8 1 0 -0.572497 0.501933 2.480824 9 1 0 3.163704 -1.643285 2.887461 10 1 0 1.187641 -0.767359 5.125967 11 1 0 2.998985 -0.623109 5.027367 12 1 0 1.232402 -0.635289 0.206735 13 1 0 1.278249 1.875849 3.150102 14 1 0 2.485761 1.039954 2.096527 15 1 0 0.110222 -2.337088 3.073707 16 1 0 1.436232 -3.127893 2.126433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371773 0.000000 3 C 2.454878 1.395825 0.000000 4 C 2.775511 2.893765 3.328311 0.000000 5 C 3.350404 3.075043 2.873170 1.402756 0.000000 6 C 4.088879 3.349299 2.845048 2.452043 1.366044 7 H 1.085165 2.077416 3.367210 3.392045 4.229025 8 H 2.106185 1.083154 2.121952 3.271765 3.600579 9 H 3.673216 3.588972 3.175939 2.130799 1.083170 10 H 4.382094 3.481898 3.187559 2.830752 2.194445 11 H 4.946601 4.176984 3.371272 3.387859 2.091622 12 H 1.081043 2.205186 2.847758 3.013896 3.453392 13 H 3.365450 2.108964 1.086349 4.176629 3.621375 14 H 2.840964 2.218589 1.082769 3.637602 2.964924 15 H 2.976120 2.970240 3.675827 1.082199 2.225713 16 H 3.199322 3.691271 4.170519 1.086658 2.098819 6 7 8 9 10 6 C 0.000000 7 H 4.944672 0.000000 8 H 3.624202 2.362231 0.000000 9 H 2.102554 4.643720 4.327414 0.000000 10 H 1.081522 5.080797 3.421399 3.111748 0.000000 11 H 1.084864 5.876937 4.528365 2.376360 1.819752 12 H 4.405837 1.823646 3.118080 3.454313 4.921208 13 H 3.191631 4.136297 2.400175 4.001028 3.301333 14 H 3.128906 3.865687 3.128913 2.878360 3.758856 15 H 2.838315 3.313003 2.979539 3.136846 2.799402 16 H 3.339537 3.713039 4.163679 2.401538 3.825064 11 12 13 14 15 11 H 0.000000 12 H 5.134146 0.000000 13 H 3.567891 3.869279 0.000000 14 H 3.408665 2.819337 1.807436 0.000000 15 H 3.885803 3.517803 4.372524 4.242933 0.000000 16 H 4.139028 3.152755 5.109822 4.298064 1.811354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.882314 0.761699 -0.174887 2 6 0 1.432756 -0.398466 0.402759 3 6 0 0.801634 -1.440041 -0.279248 4 6 0 -0.782478 1.450396 0.182940 5 6 0 -1.435579 0.358184 -0.407194 6 6 0 -1.897487 -0.731533 0.274886 7 1 0 2.598921 1.320686 0.418067 8 1 0 1.512093 -0.488409 1.479253 9 1 0 -1.524352 0.353951 -1.486712 10 1 0 -1.883744 -0.883855 1.345540 11 1 0 -2.569268 -1.393483 -0.261269 12 1 0 1.851913 1.033900 -1.220658 13 1 0 0.818238 -2.407180 0.215242 14 1 0 0.658566 -1.517163 -1.349749 15 1 0 -0.598580 1.600818 1.238738 16 1 0 -0.870753 2.379301 -0.373989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7077902 2.5815525 1.8937020 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 214.6507252625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.537218590 A.U. after 14 cycles Convg = 0.3312D-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 -0.008807724 -0.020932102 0.008727608 2 6 0.037055778 0.017444212 0.006328644 3 6 -0.019369048 0.012133674 0.013400023 4 6 0.011748984 -0.010625566 -0.017266682 5 6 -0.031324173 -0.010808424 -0.000873381 6 6 0.012876131 0.016975146 -0.008444596 7 1 0.007050738 -0.014644796 0.004773480 8 1 0.003582982 0.006772695 -0.008301011 9 1 -0.004008429 -0.007345762 0.007252675 10 1 0.001527315 -0.006000635 -0.011504844 11 1 -0.007626801 0.009244232 -0.005062003 12 1 -0.000921735 0.010194650 0.010019003 13 1 0.004548136 -0.011410432 0.004148902 14 1 -0.010936588 -0.008444294 -0.003745810 15 1 0.011540034 0.006290013 0.007036473 16 1 -0.006935599 0.011157388 -0.006488481 ------------------------------------------------------------------- Cartesian Forces: Max 0.037055778 RMS 0.012142182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032658065 RMS 0.007907621 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.00459 0.00592 0.01054 0.01842 0.02001 Eigenvalues --- 0.02099 0.02334 0.02356 0.02633 0.02693 Eigenvalues --- 0.02788 0.03234 0.03559 0.03844 0.06672 Eigenvalues --- 0.06877 0.09432 0.10170 0.10541 0.10964 Eigenvalues --- 0.11562 0.12172 0.13535 0.13815 0.15960 Eigenvalues --- 0.15971 0.17292 0.21790 0.34385 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34499 0.34597 0.34663 0.43364 0.46597 Eigenvalues --- 0.49070 0.493401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.01674 -0.00381 0.00217 -0.04387 0.00599 R6 R7 R8 R9 R10 1 0.06619 -0.00687 0.00690 0.02607 0.00425 R11 R12 R13 R14 R15 1 -0.00388 -0.03113 0.00476 0.00638 -0.00712 R16 A1 A2 A3 A4 1 0.34665 -0.02922 -0.00239 0.01353 -0.01307 A5 A6 A7 A8 A9 1 -0.00339 0.01923 -0.00482 0.03862 0.00085 A10 A11 A12 A13 A14 1 -0.01026 -0.06699 0.00870 0.05943 0.04108 A15 A16 A17 A18 A19 1 -0.05393 -0.01917 -0.01320 0.00065 -0.01639 A20 A21 A22 A23 A24 1 0.01134 0.00945 -0.01456 0.02370 0.02158 A25 A26 A27 A28 A29 1 0.04965 -0.03576 0.01878 -0.08052 -0.02269 A30 D1 D2 D3 D4 1 -0.00273 0.09780 0.05201 0.03552 -0.01027 D5 D6 D7 D8 D9 1 0.03784 0.06401 -0.06535 0.08254 0.10872 D10 D11 D12 D13 D14 1 -0.02064 0.17324 0.11181 0.10793 0.23134 D15 D16 D17 D18 D19 1 0.16990 0.16602 0.12893 0.06749 0.06361 D20 D21 D22 D23 D24 1 0.23017 0.15190 0.10378 0.02551 0.17795 D25 D26 D27 D28 D29 1 0.09968 -0.09109 0.04228 -0.01246 0.12091 D30 D31 D32 D33 D34 1 0.13188 0.08609 0.27839 0.22715 0.22854 D35 D36 D37 D38 D39 1 0.23418 0.18294 0.18433 0.22822 0.17698 D40 D41 D42 1 0.17837 0.02971 0.10834 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03457 0.01674 -0.01618 -0.00459 2 R2 0.00114 -0.00381 -0.03402 0.00592 3 R3 0.00030 0.00217 -0.00003 0.01054 4 R4 -0.03843 -0.04387 0.00844 0.01842 5 R5 -0.00076 0.00599 0.00463 0.02001 6 R6 0.63763 0.06619 -0.00225 0.02099 7 R7 -0.00245 -0.00687 -0.01056 0.02334 8 R8 -0.00226 0.00690 0.00052 0.02356 9 R9 -0.03542 0.02607 -0.00209 0.02633 10 R10 -0.00231 0.00425 -0.01297 0.02693 11 R11 -0.00242 -0.00388 -0.00710 0.02788 12 R12 0.03797 -0.03113 -0.00221 0.03234 13 R13 -0.00076 0.00476 -0.00694 0.03559 14 R14 0.00034 0.00638 -0.00077 0.03844 15 R15 0.00111 -0.00712 -0.00150 0.06672 16 R16 -0.64749 0.34665 -0.01911 0.06877 17 A1 -0.00768 -0.02922 -0.00434 0.09432 18 A2 0.00072 -0.00239 -0.00224 0.10170 19 A3 -0.01001 0.01353 -0.00174 0.10541 20 A4 0.01773 -0.01307 -0.00691 0.10964 21 A5 -0.01090 -0.00339 0.00371 0.11562 22 A6 -0.00713 0.01923 -0.00877 0.12172 23 A7 -0.09360 -0.00482 -0.02485 0.13535 24 A8 0.00872 0.03862 -0.00338 0.13815 25 A9 0.00878 0.00085 0.00006 0.15960 26 A10 0.02893 -0.01026 0.00017 0.15971 27 A11 -0.00367 -0.06699 0.00790 0.17292 28 A12 0.01181 0.00870 0.03291 0.21790 29 A13 -0.09634 0.05943 -0.01699 0.34385 30 A14 -0.00302 0.04108 -0.00049 0.34436 31 A15 0.02692 -0.05393 0.00031 0.34436 32 A16 0.00868 -0.01917 0.00033 0.34437 33 A17 0.01168 -0.01320 0.00030 0.34441 34 A18 0.01123 0.00065 0.00005 0.34441 35 A19 0.00819 -0.01639 -0.00041 0.34442 36 A20 -0.00211 0.01134 -0.00935 0.34499 37 A21 -0.00637 0.00945 -0.00030 0.34597 38 A22 0.00061 -0.01456 -0.01474 0.34663 39 A23 -0.00456 0.02370 0.00513 0.43364 40 A24 -0.01038 0.02158 0.02442 0.46597 41 A25 0.07294 0.04965 0.00183 0.49070 42 A26 -0.01451 -0.03576 -0.00836 0.49340 43 A27 0.00087 0.01878 0.000001000.00000 44 A28 0.07458 -0.08052 0.000001000.00000 45 A29 -0.00171 -0.02269 0.000001000.00000 46 A30 -0.01595 -0.00273 0.000001000.00000 47 D1 0.05131 0.09780 0.000001000.00000 48 D2 0.05657 0.05201 0.000001000.00000 49 D3 -0.01110 0.03552 0.000001000.00000 50 D4 -0.00584 -0.01027 0.000001000.00000 51 D5 0.09084 0.03784 0.000001000.00000 52 D6 0.07393 0.06401 0.000001000.00000 53 D7 -0.00574 -0.06535 0.000001000.00000 54 D8 0.08545 0.08254 0.000001000.00000 55 D9 0.06854 0.10872 0.000001000.00000 56 D10 -0.01114 -0.02064 0.000001000.00000 57 D11 0.00714 0.17324 0.000001000.00000 58 D12 0.04111 0.11181 0.000001000.00000 59 D13 0.09628 0.10793 0.000001000.00000 60 D14 -0.08307 0.23134 0.000001000.00000 61 D15 -0.04909 0.16990 0.000001000.00000 62 D16 0.00607 0.16602 0.000001000.00000 63 D17 -0.03152 0.12893 0.000001000.00000 64 D18 0.00245 0.06749 0.000001000.00000 65 D19 0.05761 0.06361 0.000001000.00000 66 D20 -0.08781 0.23017 0.000001000.00000 67 D21 -0.08235 0.15190 0.000001000.00000 68 D22 0.00751 0.10378 0.000001000.00000 69 D23 0.01297 0.02551 0.000001000.00000 70 D24 -0.06998 0.17795 0.000001000.00000 71 D25 -0.06452 0.09968 0.000001000.00000 72 D26 0.01348 -0.09109 0.000001000.00000 73 D27 -0.04851 0.04228 0.000001000.00000 74 D28 0.00815 -0.01246 0.000001000.00000 75 D29 -0.05383 0.12091 0.000001000.00000 76 D30 0.07722 0.13188 0.000001000.00000 77 D31 0.08248 0.08609 0.000001000.00000 78 D32 0.00332 0.27839 0.000001000.00000 79 D33 0.04564 0.22715 0.000001000.00000 80 D34 0.09814 0.22854 0.000001000.00000 81 D35 -0.08628 0.23418 0.000001000.00000 82 D36 -0.04396 0.18294 0.000001000.00000 83 D37 0.00854 0.18433 0.000001000.00000 84 D38 -0.03701 0.22822 0.000001000.00000 85 D39 0.00530 0.17698 0.000001000.00000 86 D40 0.05780 0.17837 0.000001000.00000 87 D41 -0.07409 0.02971 0.000001000.00000 88 D42 -0.07941 0.10834 0.000001000.00000 RFO step: Lambda0=1.404965118D-02 Lambda=-4.48162813D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.255 Iteration 1 RMS(Cart)= 0.04120496 RMS(Int)= 0.00064865 Iteration 2 RMS(Cart)= 0.00079371 RMS(Int)= 0.00027374 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00027374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59227 0.01841 0.00000 0.01230 0.01262 2.60489 R2 2.05067 -0.00620 0.00000 -0.00585 -0.00585 2.04482 R3 2.04288 -0.00879 0.00000 -0.00482 -0.00482 2.03806 R4 2.63773 -0.01424 0.00000 -0.02137 -0.02135 2.61637 R5 2.04687 -0.00654 0.00000 -0.00197 -0.00197 2.04489 R6 6.28960 -0.00921 0.00000 -0.01843 -0.01834 6.27126 R7 2.05290 -0.00734 0.00000 -0.00744 -0.00744 2.04546 R8 2.04614 -0.00882 0.00000 -0.00351 -0.00351 2.04263 R9 2.65083 -0.00398 0.00000 0.00275 0.00282 2.65364 R10 2.04506 -0.00906 0.00000 -0.00443 -0.00443 2.04063 R11 2.05349 -0.00704 0.00000 -0.00642 -0.00642 2.04707 R12 2.58145 0.01160 0.00000 -0.00400 -0.00364 2.57781 R13 2.04689 -0.00668 0.00000 -0.00239 -0.00239 2.04451 R14 2.04378 -0.00836 0.00000 -0.00338 -0.00338 2.04041 R15 2.05010 -0.00654 0.00000 -0.00698 -0.00698 2.04312 R16 7.72686 -0.03266 0.00000 -0.06271 -0.06304 7.66382 A1 2.00642 0.00544 0.00000 0.00277 0.00302 2.00944 A2 2.22823 -0.00889 0.00000 -0.01688 -0.01706 2.21118 A3 2.00144 0.00449 0.00000 0.01002 0.00987 2.01131 A4 2.18160 0.01548 0.00000 0.00990 0.01031 2.19191 A5 2.05413 -0.00821 0.00000 -0.00809 -0.00828 2.04584 A6 2.04514 -0.00740 0.00000 -0.00177 -0.00198 2.04316 A7 1.04641 -0.00940 0.00000 -0.02096 -0.02071 1.02570 A8 2.02084 0.01014 0.00000 0.02796 0.02756 2.04840 A9 2.20926 -0.01087 0.00000 -0.01597 -0.01684 2.19242 A10 2.37058 0.00386 0.00000 -0.00173 -0.00184 2.36874 A11 1.70748 -0.00680 0.00000 -0.02998 -0.03019 1.67729 A12 1.96995 0.00409 0.00000 0.01139 0.01099 1.98094 A13 1.03211 -0.00582 0.00000 0.00136 0.00170 1.03381 A14 1.74702 -0.00529 0.00000 0.00521 0.00561 1.75263 A15 2.36009 0.00154 0.00000 -0.01648 -0.01689 2.34320 A16 2.21152 -0.00908 0.00000 -0.02202 -0.02198 2.18954 A17 1.99561 0.00758 0.00000 0.01136 0.01134 2.00694 A18 1.97686 0.00405 0.00000 0.00842 0.00842 1.98528 A19 2.17547 0.01648 0.00000 0.00945 0.00963 2.18509 A20 2.04933 -0.00847 0.00000 -0.00466 -0.00480 2.04453 A21 2.05646 -0.00810 0.00000 -0.00415 -0.00423 2.05223 A22 2.21723 -0.01090 0.00000 -0.02137 -0.02183 2.19541 A23 2.03685 0.00872 0.00000 0.02022 0.01980 2.05664 A24 1.99454 0.00381 0.00000 0.01267 0.01257 2.00712 A25 0.85247 -0.00255 0.00000 0.01857 0.01909 0.87155 A26 2.40158 -0.00254 0.00000 -0.01628 -0.01655 2.38504 A27 1.74403 -0.00338 0.00000 -0.00260 -0.00239 1.74164 A28 0.85155 -0.00750 0.00000 -0.02531 -0.02481 0.82674 A29 1.71993 -0.00326 0.00000 -0.01595 -0.01648 1.70345 A30 2.40519 -0.00107 0.00000 -0.00542 -0.00514 2.40005 D1 -2.83450 -0.00702 0.00000 0.00223 0.00225 -2.83225 D2 0.38246 -0.00450 0.00000 0.00172 0.00172 0.38418 D3 -0.03801 -0.00210 0.00000 -0.00983 -0.00969 -0.04769 D4 -3.10423 0.00042 0.00000 -0.01033 -0.01022 -3.11445 D5 -1.23620 0.01101 0.00000 0.04570 0.04527 -1.19093 D6 2.78075 0.01144 0.00000 0.06058 0.06056 2.84131 D7 0.09919 0.00095 0.00000 -0.00481 -0.00465 0.09454 D8 1.83038 0.00847 0.00000 0.04595 0.04556 1.87594 D9 -0.43587 0.00890 0.00000 0.06083 0.06085 -0.37501 D10 -3.11742 -0.00159 0.00000 -0.00456 -0.00436 -3.12178 D11 -3.05446 -0.00065 0.00000 0.05263 0.05283 -3.00162 D12 -0.83900 -0.00686 0.00000 0.02299 0.02306 -0.81594 D13 1.57848 -0.00570 0.00000 0.02559 0.02572 1.60420 D14 -1.35748 0.00380 0.00000 0.07528 0.07536 -1.28212 D15 0.85798 -0.00241 0.00000 0.04564 0.04559 0.90356 D16 -3.00773 -0.00125 0.00000 0.04824 0.04824 -2.95949 D17 0.99504 0.00539 0.00000 0.04701 0.04684 1.04188 D18 -3.07268 -0.00082 0.00000 0.01737 0.01706 -3.05562 D19 -0.65521 0.00034 0.00000 0.01997 0.01972 -0.63549 D20 1.32643 -0.00810 0.00000 0.03992 0.04055 1.36697 D21 -1.74684 -0.00597 0.00000 0.02871 0.02923 -1.71760 D22 -0.05231 -0.00214 0.00000 0.01453 0.01479 -0.03752 D23 -3.12557 -0.00001 0.00000 0.00333 0.00348 -3.12210 D24 -2.69497 -0.00988 0.00000 0.01623 0.01649 -2.67849 D25 0.51495 -0.00775 0.00000 0.00502 0.00517 0.52012 D26 0.06867 0.00017 0.00000 -0.01054 -0.01012 0.05855 D27 2.91310 0.00802 0.00000 0.04074 0.04075 2.95386 D28 -3.14151 -0.00198 0.00000 0.00069 0.00122 -3.14029 D29 -0.29707 0.00587 0.00000 0.05198 0.05209 -0.24498 D30 1.13693 0.00009 0.00000 0.02927 0.02901 1.16594 D31 -1.92930 0.00260 0.00000 0.02876 0.02848 -1.90082 D32 -3.01879 -0.00053 0.00000 0.08451 0.08440 -2.93438 D33 0.94845 0.00742 0.00000 0.08364 0.08309 1.03155 D34 -1.52476 0.00717 0.00000 0.09589 0.09575 -1.42901 D35 1.82005 -0.00983 0.00000 0.04033 0.04056 1.86061 D36 -0.49590 -0.00187 0.00000 0.03947 0.03925 -0.45665 D37 -2.96911 -0.00213 0.00000 0.05172 0.05191 -2.91721 D38 -0.71241 -0.00847 0.00000 0.05256 0.05267 -0.65974 D39 -3.02835 -0.00052 0.00000 0.05169 0.05135 -2.97700 D40 0.78161 -0.00077 0.00000 0.06394 0.06401 0.84563 D41 -1.07593 0.00104 0.00000 0.02146 0.02152 -1.05441 D42 1.99708 -0.00111 0.00000 0.03269 0.03286 2.02994 Item Value Threshold Converged? Maximum Force 0.032658 0.000450 NO RMS Force 0.007908 0.000300 NO Maximum Displacement 0.111663 0.001800 NO RMS Displacement 0.041097 0.001200 NO Predicted change in Energy=-7.425125D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378552 -0.438141 0.875248 2 6 0 0.383427 0.406478 1.964614 3 6 0 1.497277 1.042185 2.486270 4 6 0 1.141900 -2.250962 2.691305 5 6 0 2.186180 -1.597772 3.365644 6 6 0 2.057180 -0.910241 4.536746 7 1 0 -0.592231 -0.604765 0.427260 8 1 0 -0.550012 0.532571 2.497300 9 1 0 3.158076 -1.599752 2.890318 10 1 0 1.153311 -0.821764 5.120718 11 1 0 2.961189 -0.604366 5.044820 12 1 0 1.221946 -0.691862 0.252785 13 1 0 1.326743 1.882622 3.146721 14 1 0 2.490030 1.024236 2.059082 15 1 0 0.119673 -2.316147 3.033198 16 1 0 1.448432 -3.084469 2.071016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378449 0.000000 3 C 2.457295 1.384525 0.000000 4 C 2.677141 2.857507 3.318606 0.000000 5 C 3.288516 3.038062 2.866575 1.404248 0.000000 6 C 4.055519 3.339320 2.886158 2.457828 1.364118 7 H 1.082071 2.082781 3.364225 3.292883 4.164101 8 H 2.106078 1.082110 2.109792 3.263167 3.574791 9 H 3.624307 3.546909 3.146639 2.128062 1.081906 10 H 4.332601 3.473081 3.245448 2.818649 2.179287 11 H 4.907440 4.141779 3.376440 3.400017 2.099315 12 H 1.078493 2.199960 2.840982 2.895441 3.382353 13 H 3.382986 2.113344 1.082411 4.162701 3.591615 14 H 2.828135 2.197345 1.080912 3.597788 2.945225 15 H 2.872399 2.936686 3.670874 1.079856 2.212925 16 H 3.094762 3.651337 4.147781 1.083261 2.104900 6 7 8 9 10 6 C 0.000000 7 H 4.899038 0.000000 8 H 3.610886 2.362283 0.000000 9 H 2.097170 4.595809 4.295484 0.000000 10 H 1.079736 5.012241 3.408497 3.098230 0.000000 11 H 1.081171 5.826548 4.484531 2.381477 1.822483 12 H 4.370083 1.824628 3.110775 3.395503 4.870149 13 H 3.204027 4.155120 2.401374 3.942899 3.352677 14 H 3.173071 3.849263 3.110567 2.832411 3.816824 15 H 2.826864 3.197898 2.975039 3.124985 2.767549 16 H 3.343301 3.607655 4.154332 2.408012 3.808885 11 12 13 14 15 11 H 0.000000 12 H 5.098648 0.000000 13 H 3.529773 3.874766 0.000000 14 H 3.433506 2.795664 1.809150 0.000000 15 H 3.879565 3.403529 4.370305 4.210185 0.000000 16 H 4.157265 3.013607 5.083693 4.238694 1.811550 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.838911 0.772354 -0.145252 2 6 0 1.413183 -0.420682 0.398386 3 6 0 0.810043 -1.453913 -0.298440 4 6 0 -0.734155 1.448597 0.153265 5 6 0 -1.412391 0.353438 -0.405783 6 6 0 -1.912581 -0.703534 0.296669 7 1 0 2.542153 1.328470 0.460606 8 1 0 1.497708 -0.533823 1.471241 9 1 0 -1.499266 0.324660 -1.483811 10 1 0 -1.897985 -0.811411 1.370903 11 1 0 -2.564975 -1.391611 -0.222814 12 1 0 1.803117 1.055790 -1.185219 13 1 0 0.786029 -2.426530 0.175955 14 1 0 0.669800 -1.493204 -1.369495 15 1 0 -0.555288 1.603047 1.206945 16 1 0 -0.799351 2.367055 -0.417383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6994996 2.6384689 1.9221490 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 215.6044204688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.545245736 A.U. after 14 cycles Convg = 0.4091D-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 -0.001240908 -0.027501121 0.014463134 2 6 0.033151234 0.024506095 0.008624389 3 6 -0.020132577 0.009314598 0.006260483 4 6 0.000833720 -0.004494059 -0.022295246 5 6 -0.020561613 -0.005294397 0.007171784 6 6 0.009727565 0.008842913 -0.014004980 7 1 0.005560344 -0.014423663 0.004213322 8 1 0.002554342 0.005739136 -0.007520822 9 1 -0.003087564 -0.006685986 0.005857515 10 1 0.001455758 -0.003880511 -0.009322784 11 1 -0.005867837 0.007395529 -0.003986163 12 1 -0.000542054 0.010883311 0.006723577 13 1 0.002934897 -0.009750842 0.004377470 14 1 -0.008878190 -0.007064125 -0.002478127 15 1 0.009915582 0.003474763 0.007600773 16 1 -0.005822699 0.008938360 -0.005684324 ------------------------------------------------------------------- Cartesian Forces: Max 0.033151234 RMS 0.011224740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032802310 RMS 0.007518594 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.03285 0.00404 0.01058 0.01901 0.02001 Eigenvalues --- 0.02114 0.02316 0.02355 0.02650 0.02680 Eigenvalues --- 0.02798 0.03367 0.03553 0.04159 0.06682 Eigenvalues --- 0.07114 0.09354 0.10107 0.10514 0.10883 Eigenvalues --- 0.11741 0.12258 0.13458 0.13911 0.15965 Eigenvalues --- 0.15980 0.18160 0.22032 0.34401 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34495 0.34597 0.34655 0.43244 0.46506 Eigenvalues --- 0.49052 0.495471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05835 -0.00276 0.00016 -0.07929 0.00314 R6 R7 R8 R9 R10 1 -0.01037 -0.00517 0.00271 0.06816 0.00085 R11 R12 R13 R14 R15 1 -0.00384 -0.04607 0.00224 0.00333 -0.00479 R16 A1 A2 A3 A4 1 0.02378 -0.04491 -0.01706 0.01627 -0.02019 A5 A6 A7 A8 A9 1 -0.00313 0.02258 -0.11039 0.07892 -0.02448 A10 A11 A12 A13 A14 1 0.01058 -0.06354 0.01257 0.11805 0.05459 A15 A16 A17 A18 A19 1 -0.06434 -0.03896 -0.02809 0.00030 -0.00695 A20 A21 A22 A23 A24 1 0.00215 0.00674 -0.03950 0.06041 0.01736 A25 A26 A27 A28 A29 1 0.15893 -0.06086 0.01174 -0.15582 -0.01958 A30 D1 D2 D3 D4 1 0.00948 0.07729 0.08840 -0.07391 -0.06280 D5 D6 D7 D8 D9 1 0.15505 0.19039 -0.02111 0.14297 0.17831 D10 D11 D12 D13 D14 1 -0.03319 0.18596 0.08422 0.08758 0.19538 D15 D16 D17 D18 D19 1 0.09364 0.09700 0.13417 0.03244 0.03579 D20 D21 D22 D23 D24 1 0.22764 0.18602 0.02466 -0.01695 0.17800 D25 D26 D27 D28 D29 1 0.13638 -0.06091 0.13577 -0.01926 0.17742 D30 D31 D32 D33 D34 1 0.14255 0.15366 0.31762 0.25098 0.23605 D35 D36 D37 D38 D39 1 0.15857 0.09192 0.07699 0.20510 0.13846 D40 D41 D42 1 0.12353 0.11668 0.15833 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03300 0.05835 0.01449 -0.03285 2 R2 0.00091 -0.00276 -0.03947 0.00404 3 R3 0.00012 0.00016 -0.00083 0.01058 4 R4 -0.04004 -0.07929 0.00807 0.01901 5 R5 -0.00081 0.00314 -0.00580 0.02001 6 R6 0.63613 -0.01037 -0.00320 0.02114 7 R7 -0.00274 -0.00517 -0.01079 0.02316 8 R8 -0.00238 0.00271 0.00010 0.02355 9 R9 -0.03347 0.06816 -0.00986 0.02650 10 R10 -0.00246 0.00085 -0.00601 0.02680 11 R11 -0.00267 -0.00384 0.00183 0.02798 12 R12 0.03960 -0.04607 -0.00183 0.03367 13 R13 -0.00083 0.00224 -0.00547 0.03553 14 R14 0.00023 0.00333 -0.00156 0.04159 15 R15 0.00083 -0.00479 -0.01570 0.06682 16 R16 -0.64937 0.02378 -0.00666 0.07114 17 A1 -0.00552 -0.04491 -0.00295 0.09354 18 A2 -0.00135 -0.01706 -0.00208 0.10107 19 A3 -0.01082 0.01627 -0.00096 0.10514 20 A4 0.02175 -0.02019 -0.00586 0.10883 21 A5 -0.01307 -0.00313 -0.00509 0.11741 22 A6 -0.00895 0.02258 -0.00755 0.12258 23 A7 -0.09324 -0.11039 -0.02049 0.13458 24 A8 0.00694 0.07892 -0.00737 0.13911 25 A9 0.00603 -0.02448 0.00015 0.15965 26 A10 0.02941 0.01058 0.00011 0.15980 27 A11 -0.00427 -0.06354 -0.01756 0.18160 28 A12 0.01262 0.01257 0.02262 0.22032 29 A13 -0.09590 0.11805 -0.01237 0.34401 30 A14 -0.00500 0.05459 0.00036 0.34436 31 A15 0.02720 -0.06434 0.00022 0.34436 32 A16 0.00777 -0.03896 -0.00045 0.34437 33 A17 0.01108 -0.02809 0.00020 0.34441 34 A18 0.01257 0.00030 0.00001 0.34441 35 A19 0.00385 -0.00695 -0.00042 0.34442 36 A20 0.00047 0.00215 -0.00826 0.34495 37 A21 -0.00453 0.00674 -0.00025 0.34597 38 A22 0.00113 -0.03950 -0.01172 0.34655 39 A23 -0.00279 0.06041 0.00677 0.43244 40 A24 -0.00983 0.01736 0.02053 0.46506 41 A25 0.07319 0.15893 0.00395 0.49052 42 A26 -0.01641 -0.06086 0.01579 0.49547 43 A27 0.00266 0.01174 0.000001000.00000 44 A28 0.07389 -0.15582 0.000001000.00000 45 A29 -0.00248 -0.01958 0.000001000.00000 46 A30 -0.01682 0.00948 0.000001000.00000 47 D1 0.05157 0.07729 0.000001000.00000 48 D2 0.05663 0.08840 0.000001000.00000 49 D3 -0.01023 -0.07391 0.000001000.00000 50 D4 -0.00517 -0.06280 0.000001000.00000 51 D5 0.09200 0.15505 0.000001000.00000 52 D6 0.07606 0.19039 0.000001000.00000 53 D7 -0.00564 -0.02111 0.000001000.00000 54 D8 0.08678 0.14297 0.000001000.00000 55 D9 0.07085 0.17831 0.000001000.00000 56 D10 -0.01086 -0.03319 0.000001000.00000 57 D11 0.01369 0.18596 0.000001000.00000 58 D12 0.04460 0.08422 0.000001000.00000 59 D13 0.09861 0.08758 0.000001000.00000 60 D14 -0.07758 0.19538 0.000001000.00000 61 D15 -0.04668 0.09364 0.000001000.00000 62 D16 0.00733 0.09700 0.000001000.00000 63 D17 -0.02858 0.13417 0.000001000.00000 64 D18 0.00232 0.03244 0.000001000.00000 65 D19 0.05633 0.03579 0.000001000.00000 66 D20 -0.08460 0.22764 0.000001000.00000 67 D21 -0.07999 0.18602 0.000001000.00000 68 D22 0.00697 0.02466 0.000001000.00000 69 D23 0.01158 -0.01695 0.000001000.00000 70 D24 -0.06903 0.17800 0.000001000.00000 71 D25 -0.06442 0.13638 0.000001000.00000 72 D26 0.01238 -0.06091 0.000001000.00000 73 D27 -0.04699 0.13577 0.000001000.00000 74 D28 0.00790 -0.01926 0.000001000.00000 75 D29 -0.05147 0.17742 0.000001000.00000 76 D30 0.07709 0.14255 0.000001000.00000 77 D31 0.08216 0.15366 0.000001000.00000 78 D32 0.00298 0.31762 0.000001000.00000 79 D33 0.04796 0.25098 0.000001000.00000 80 D34 0.10003 0.23605 0.000001000.00000 81 D35 -0.08565 0.15857 0.000001000.00000 82 D36 -0.04068 0.09192 0.000001000.00000 83 D37 0.01140 0.07699 0.000001000.00000 84 D38 -0.03713 0.20510 0.000001000.00000 85 D39 0.00784 0.13846 0.000001000.00000 86 D40 0.05992 0.12353 0.000001000.00000 87 D41 -0.07437 0.11668 0.000001000.00000 88 D42 -0.07885 0.15833 0.000001000.00000 RFO step: Lambda0=5.478009588D-03 Lambda=-4.73906765D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.322 Iteration 1 RMS(Cart)= 0.05125741 RMS(Int)= 0.00173170 Iteration 2 RMS(Cart)= 0.00258217 RMS(Int)= 0.00025358 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00025358 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60489 0.02125 0.00000 0.00471 0.00449 2.60938 R2 2.04482 -0.00451 0.00000 -0.00403 -0.00403 2.04079 R3 2.03806 -0.00686 0.00000 -0.00562 -0.00562 2.03244 R4 2.61637 -0.01801 0.00000 -0.00230 -0.00269 2.61368 R5 2.04489 -0.00524 0.00000 -0.00451 -0.00451 2.04039 R6 6.27126 -0.00799 0.00000 -0.04516 -0.04457 6.22668 R7 2.04546 -0.00536 0.00000 -0.00425 -0.00425 2.04121 R8 2.04263 -0.00706 0.00000 -0.00641 -0.00641 2.03622 R9 2.65364 0.00506 0.00000 -0.00832 -0.00869 2.64495 R10 2.04063 -0.00719 0.00000 -0.00614 -0.00614 2.03449 R11 2.04707 -0.00527 0.00000 -0.00456 -0.00456 2.04251 R12 2.57781 0.00509 0.00000 0.00906 0.00891 2.58672 R13 2.04451 -0.00533 0.00000 -0.00438 -0.00438 2.04013 R14 2.04041 -0.00658 0.00000 -0.00604 -0.00604 2.03436 R15 2.04312 -0.00469 0.00000 -0.00369 -0.00369 2.03943 R16 7.66382 -0.03280 0.00000 -0.21475 -0.21483 7.44899 A1 2.00944 0.00145 0.00000 0.01504 0.01538 2.02482 A2 2.21118 -0.00616 0.00000 -0.01429 -0.01454 2.19664 A3 2.01131 0.00470 0.00000 0.00489 0.00473 2.01605 A4 2.19191 0.01079 0.00000 0.01459 0.01417 2.20608 A5 2.04584 -0.00615 0.00000 -0.00603 -0.00585 2.03999 A6 2.04316 -0.00481 0.00000 -0.00962 -0.00951 2.03365 A7 1.02570 -0.01308 0.00000 -0.01745 -0.01771 1.00799 A8 2.04840 0.01140 0.00000 0.01144 0.01152 2.05992 A9 2.19242 -0.01058 0.00000 -0.01684 -0.01681 2.17561 A10 2.36874 0.00520 0.00000 0.00314 0.00297 2.37171 A11 1.67729 -0.00549 0.00000 -0.00061 -0.00043 1.67686 A12 1.98094 0.00263 0.00000 0.00679 0.00673 1.98766 A13 1.03381 -0.00104 0.00000 -0.02760 -0.02777 1.00604 A14 1.75263 -0.00358 0.00000 -0.01426 -0.01428 1.73835 A15 2.34320 -0.00070 0.00000 0.00696 0.00702 2.35022 A16 2.18954 -0.00669 0.00000 -0.01171 -0.01221 2.17732 A17 2.00694 0.00374 0.00000 0.01703 0.01711 2.02406 A18 1.98528 0.00387 0.00000 0.00902 0.00895 1.99423 A19 2.18509 0.01311 0.00000 0.01652 0.01642 2.20151 A20 2.04453 -0.00698 0.00000 -0.00943 -0.00950 2.03503 A21 2.05223 -0.00623 0.00000 -0.00817 -0.00823 2.04400 A22 2.19541 -0.01074 0.00000 -0.01552 -0.01572 2.17969 A23 2.05664 0.01053 0.00000 0.01122 0.01172 2.06836 A24 2.00712 0.00194 0.00000 0.00221 0.00197 2.00908 A25 0.87155 0.00322 0.00000 -0.00691 -0.00740 0.86416 A26 2.38504 -0.00394 0.00000 -0.00047 -0.00013 2.38490 A27 1.74164 -0.00312 0.00000 -0.01128 -0.01145 1.73020 A28 0.82674 -0.01122 0.00000 0.01197 0.01135 0.83808 A29 1.70345 -0.00224 0.00000 -0.00590 -0.00560 1.69785 A30 2.40005 0.00087 0.00000 -0.00443 -0.00441 2.39564 D1 -2.83225 -0.00511 0.00000 -0.04137 -0.04177 -2.87402 D2 0.38418 -0.00200 0.00000 -0.02350 -0.02378 0.36040 D3 -0.04769 -0.00404 0.00000 -0.02068 -0.02086 -0.06855 D4 -3.11445 -0.00093 0.00000 -0.00282 -0.00286 -3.11731 D5 -1.19093 0.01252 0.00000 0.02642 0.02603 -1.16490 D6 2.84131 0.01279 0.00000 0.02989 0.02989 2.87120 D7 0.09454 0.00116 0.00000 0.02357 0.02349 0.11803 D8 1.87594 0.00937 0.00000 0.00872 0.00823 1.88416 D9 -0.37501 0.00964 0.00000 0.01219 0.01209 -0.36293 D10 -3.12178 -0.00199 0.00000 0.00586 0.00569 -3.11609 D11 -3.00162 -0.00034 0.00000 -0.02557 -0.02571 -3.02733 D12 -0.81594 -0.00588 0.00000 -0.02545 -0.02527 -0.84121 D13 1.60420 -0.00527 0.00000 -0.02207 -0.02203 1.58217 D14 -1.28212 0.00205 0.00000 -0.02631 -0.02649 -1.30861 D15 0.90356 -0.00350 0.00000 -0.02619 -0.02606 0.87751 D16 -2.95949 -0.00289 0.00000 -0.02281 -0.02282 -2.98230 D17 1.04188 0.00429 0.00000 -0.01145 -0.01154 1.03034 D18 -3.05562 -0.00125 0.00000 -0.01133 -0.01110 -3.06672 D19 -0.63549 -0.00064 0.00000 -0.00795 -0.00786 -0.64335 D20 1.36697 -0.00444 0.00000 -0.06450 -0.06450 1.30247 D21 -1.71760 -0.00216 0.00000 -0.04102 -0.04082 -1.75843 D22 -0.03752 -0.00332 0.00000 -0.02996 -0.03018 -0.06770 D23 -3.12210 -0.00104 0.00000 -0.00648 -0.00650 -3.12860 D24 -2.67849 -0.00685 0.00000 -0.06645 -0.06661 -2.74510 D25 0.52012 -0.00457 0.00000 -0.04297 -0.04293 0.47719 D26 0.05855 0.00030 0.00000 0.03116 0.03104 0.08959 D27 2.95386 0.00952 0.00000 0.02121 0.02155 2.97541 D28 -3.14029 -0.00201 0.00000 0.00755 0.00723 -3.13306 D29 -0.24498 0.00721 0.00000 -0.00240 -0.00227 -0.24724 D30 1.16594 0.00143 0.00000 -0.03088 -0.03145 1.13449 D31 -1.90082 0.00453 0.00000 -0.01302 -0.01346 -1.91428 D32 -2.93438 0.00015 0.00000 -0.04491 -0.04473 -2.97911 D33 1.03155 0.00637 0.00000 -0.02005 -0.02005 1.01149 D34 -1.42901 0.00510 0.00000 -0.00669 -0.00701 -1.43603 D35 1.86061 -0.00967 0.00000 -0.06352 -0.06310 1.79751 D36 -0.45665 -0.00344 0.00000 -0.03865 -0.03842 -0.49507 D37 -2.91721 -0.00471 0.00000 -0.02529 -0.02539 -2.94259 D38 -0.65974 -0.00703 0.00000 -0.05068 -0.05035 -0.71009 D39 -2.97700 -0.00080 0.00000 -0.02582 -0.02567 -3.00267 D40 0.84563 -0.00208 0.00000 -0.01246 -0.01263 0.83299 D41 -1.05441 0.00371 0.00000 0.00559 0.00622 -1.04820 D42 2.02994 0.00141 0.00000 -0.01801 -0.01760 2.01234 Item Value Threshold Converged? Maximum Force 0.032802 0.000450 NO RMS Force 0.007519 0.000300 NO Maximum Displacement 0.143673 0.001800 NO RMS Displacement 0.053257 0.001200 NO Predicted change in Energy=-1.305079D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406453 -0.467321 0.911777 2 6 0 0.404579 0.386996 1.996586 3 6 0 1.505220 1.021140 2.543779 4 6 0 1.120751 -2.249187 2.663299 5 6 0 2.161640 -1.592436 3.329816 6 6 0 2.046468 -0.852287 4.475513 7 1 0 -0.556022 -0.667122 0.464573 8 1 0 -0.532264 0.510832 2.518885 9 1 0 3.130836 -1.616331 2.854841 10 1 0 1.143952 -0.747908 5.053010 11 1 0 2.948127 -0.528338 4.972287 12 1 0 1.259385 -0.712003 0.304006 13 1 0 1.331940 1.847534 3.217426 14 1 0 2.495698 1.004136 2.119850 15 1 0 0.103182 -2.297729 3.011548 16 1 0 1.411731 -3.072122 2.025849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380823 0.000000 3 C 2.467030 1.383101 0.000000 4 C 2.598672 2.811916 3.295018 0.000000 5 C 3.192723 2.963599 2.807049 1.399649 0.000000 6 C 3.941835 3.221288 2.744863 2.468279 1.368834 7 H 1.079940 2.093080 3.379652 3.185733 4.056047 8 H 2.102562 1.079726 2.100566 3.220407 3.512615 9 H 3.538076 3.490329 3.113783 2.116043 1.079589 10 H 4.215738 3.343113 3.091324 2.822250 2.172168 11 H 4.790779 4.020232 3.221880 3.410579 2.109165 12 H 1.075522 2.191647 2.842676 2.819294 3.277919 13 H 3.395747 2.117455 1.080163 4.139418 3.540400 14 H 2.826584 2.183766 1.077522 3.573504 2.884060 15 H 2.802036 2.885955 3.633099 1.076605 2.199086 16 H 3.006115 3.602875 4.126959 1.080849 2.110015 6 7 8 9 10 6 C 0.000000 7 H 4.784859 0.000000 8 H 3.512314 2.368192 0.000000 9 H 2.094324 4.495253 4.249234 0.000000 10 H 1.076538 4.893893 3.288756 3.087688 0.000000 11 H 1.079220 5.711200 4.383170 2.387612 1.819279 12 H 4.247428 1.823047 3.100164 3.290425 4.750542 13 H 3.063065 4.179245 2.397913 3.919931 3.184498 14 H 3.032699 3.853057 3.093725 2.794720 3.674276 15 H 2.829992 3.095240 2.921391 3.107337 2.766353 16 H 3.366216 3.477594 4.106064 2.400391 3.825883 11 12 13 14 15 11 H 0.000000 12 H 4.967738 0.000000 13 H 3.366952 3.878725 0.000000 14 H 3.269489 2.787633 1.808404 0.000000 15 H 3.881875 3.343967 4.328445 4.173916 0.000000 16 H 4.184836 2.925425 5.062533 4.218970 1.812067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.798925 0.741964 -0.159225 2 6 0 1.364961 -0.451112 0.383837 3 6 0 0.722492 -1.473991 -0.289901 4 6 0 -0.672077 1.475560 0.171047 5 6 0 -1.366783 0.398000 -0.390438 6 6 0 -1.845670 -0.692949 0.283507 7 1 0 2.497982 1.307939 0.438490 8 1 0 1.463794 -0.565481 1.452930 9 1 0 -1.471295 0.397423 -1.464957 10 1 0 -1.813589 -0.819467 1.352103 11 1 0 -2.497500 -1.376031 -0.239210 12 1 0 1.749350 1.016344 -1.197977 13 1 0 0.667856 -2.440951 0.188381 14 1 0 0.572438 -1.505691 -1.356452 15 1 0 -0.481702 1.601722 1.223149 16 1 0 -0.698425 2.399365 -0.389421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6433096 2.8267918 2.0021995 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 217.8915750193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.558280052 A.U. after 14 cycles Convg = 0.3935D-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 0.002072421 -0.023135982 0.020814391 2 6 0.024465325 0.023172754 0.003775291 3 6 -0.016555862 0.004103683 0.006499563 4 6 0.001715486 0.000994560 -0.018594656 5 6 -0.015498464 -0.008914767 0.008041922 6 6 0.005233094 0.008361803 -0.019839539 7 1 0.004631360 -0.012420496 0.004212397 8 1 0.000515200 0.005474552 -0.006518755 9 1 -0.000971388 -0.006224210 0.005253059 10 1 -0.000074171 -0.003595980 -0.006866874 11 1 -0.004367885 0.006437197 -0.004423736 12 1 0.000385681 0.009964776 0.004140692 13 1 0.001886299 -0.008118830 0.003691287 14 1 -0.006114381 -0.005461881 -0.002777704 15 1 0.007295852 0.001710642 0.007505783 16 1 -0.004618567 0.007652179 -0.004913123 ------------------------------------------------------------------- Cartesian Forces: Max 0.024465325 RMS 0.009837760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032012524 RMS 0.006238926 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 6 7 8 9 Eigenvalues --- -0.02963 0.00118 0.01033 0.01976 0.02040 Eigenvalues --- 0.02101 0.02236 0.02357 0.02582 0.02652 Eigenvalues --- 0.02808 0.03273 0.03471 0.03898 0.06710 Eigenvalues --- 0.06988 0.09465 0.10063 0.10609 0.10731 Eigenvalues --- 0.11821 0.12357 0.13299 0.13874 0.15948 Eigenvalues --- 0.15969 0.17734 0.22501 0.34373 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34519 0.34597 0.34764 0.43132 0.46484 Eigenvalues --- 0.49060 0.492511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05357 -0.00349 0.00165 -0.07840 0.00501 R6 R7 R8 R9 R10 1 -0.01353 -0.00600 0.00442 0.06187 0.00247 R11 R12 R13 R14 R15 1 -0.00455 -0.04661 0.00408 0.00515 -0.00574 R16 A1 A2 A3 A4 1 0.01186 -0.04475 -0.01707 0.01839 -0.02320 A5 A6 A7 A8 A9 1 -0.00415 0.02632 -0.10382 0.07174 -0.02079 A10 A11 A12 A13 A14 1 0.01550 -0.07028 0.01453 0.11452 0.05147 A15 A16 A17 A18 A19 1 -0.05888 -0.03664 -0.02779 0.00209 -0.01133 A20 A21 A22 A23 A24 1 0.00668 0.00726 -0.03516 0.05106 0.02302 A25 A26 A27 A28 A29 1 0.15534 -0.06095 0.01289 -0.14840 -0.02476 A30 D1 D2 D3 D4 1 0.00980 0.07790 0.09027 -0.07414 -0.06177 D5 D6 D7 D8 D9 1 0.16336 0.19050 -0.01771 0.14962 0.17676 D10 D11 D12 D13 D14 1 -0.03145 0.19683 0.09121 0.10087 0.19956 D15 D16 D17 D18 D19 1 0.09394 0.10360 0.13596 0.03034 0.04000 D20 D21 D22 D23 D24 1 0.22085 0.18074 0.02154 -0.01857 0.17654 D25 D26 D27 D28 D29 1 0.13642 -0.05818 0.13369 -0.01792 0.17396 D30 D31 D32 D33 D34 1 0.13977 0.15214 0.31898 0.25191 0.23449 D35 D36 D37 D38 D39 1 0.16648 0.09941 0.08199 0.20361 0.13654 D40 D41 D42 1 0.11912 0.11572 0.15599 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03371 0.05357 0.01058 -0.02963 2 R2 0.00086 -0.00349 -0.03888 0.00118 3 R3 0.00006 0.00165 0.00121 0.01033 4 R4 -0.03959 -0.07840 0.00804 0.01976 5 R5 -0.00088 0.00501 -0.00700 0.02040 6 R6 0.63507 -0.01353 -0.00303 0.02101 7 R7 -0.00277 -0.00600 -0.00466 0.02236 8 R8 -0.00247 0.00442 -0.00048 0.02357 9 R9 -0.03443 0.06187 -0.00320 0.02582 10 R10 -0.00254 0.00247 -0.00676 0.02652 11 R11 -0.00272 -0.00455 0.00124 0.02808 12 R12 0.03913 -0.04661 -0.00198 0.03273 13 R13 -0.00089 0.00408 -0.00203 0.03471 14 R14 0.00013 0.00515 -0.00399 0.03898 15 R15 0.00080 -0.00574 0.01037 0.06710 16 R16 -0.65595 0.01186 -0.01084 0.06988 17 A1 -0.00341 -0.04475 -0.00313 0.09465 18 A2 -0.00165 -0.01707 -0.00258 0.10063 19 A3 -0.01117 0.01839 -0.00102 0.10609 20 A4 0.01856 -0.02320 -0.00410 0.10731 21 A5 -0.01082 -0.00415 -0.00436 0.11821 22 A6 -0.00809 0.02632 -0.00673 0.12357 23 A7 -0.09078 -0.10382 -0.01481 0.13299 24 A8 0.00639 0.07174 -0.00183 0.13874 25 A9 0.00479 -0.02079 0.00046 0.15948 26 A10 0.02735 0.01550 0.00029 0.15969 27 A11 -0.00444 -0.07028 0.01337 0.17734 28 A12 0.01327 0.01453 0.01638 0.22501 29 A13 -0.09329 0.11452 -0.00832 0.34373 30 A14 -0.00482 0.05147 0.00020 0.34436 31 A15 0.02532 -0.05888 0.00010 0.34436 32 A16 0.00590 -0.03664 -0.00015 0.34437 33 A17 0.00976 -0.02779 0.00011 0.34441 34 A18 0.01302 0.00209 0.00001 0.34441 35 A19 0.00473 -0.01133 -0.00014 0.34442 36 A20 -0.00083 0.00668 0.00372 0.34519 37 A21 -0.00422 0.00726 -0.00011 0.34597 38 A22 -0.00052 -0.03516 -0.00965 0.34764 39 A23 -0.00067 0.05106 0.00363 0.43132 40 A24 -0.01080 0.02302 0.01529 0.46484 41 A25 0.07161 0.15534 0.00221 0.49060 42 A26 -0.01564 -0.06095 0.01235 0.49251 43 A27 0.00194 0.01289 0.000001000.00000 44 A28 0.07316 -0.14840 0.000001000.00000 45 A29 -0.00179 -0.02476 0.000001000.00000 46 A30 -0.01672 0.00980 0.000001000.00000 47 D1 0.04948 0.07790 0.000001000.00000 48 D2 0.05477 0.09027 0.000001000.00000 49 D3 -0.01058 -0.07414 0.000001000.00000 50 D4 -0.00528 -0.06177 0.000001000.00000 51 D5 0.08870 0.16336 0.000001000.00000 52 D6 0.07444 0.19050 0.000001000.00000 53 D7 -0.00445 -0.01771 0.000001000.00000 54 D8 0.08329 0.14962 0.000001000.00000 55 D9 0.06902 0.17676 0.000001000.00000 56 D10 -0.00987 -0.03145 0.000001000.00000 57 D11 0.00985 0.19683 0.000001000.00000 58 D12 0.04260 0.09121 0.000001000.00000 59 D13 0.09528 0.10087 0.000001000.00000 60 D14 -0.07985 0.19956 0.000001000.00000 61 D15 -0.04710 0.09394 0.000001000.00000 62 D16 0.00558 0.10360 0.000001000.00000 63 D17 -0.03100 0.13596 0.000001000.00000 64 D18 0.00175 0.03034 0.000001000.00000 65 D19 0.05442 0.04000 0.000001000.00000 66 D20 -0.08413 0.22085 0.000001000.00000 67 D21 -0.07894 0.18074 0.000001000.00000 68 D22 0.00558 0.02154 0.000001000.00000 69 D23 0.01076 -0.01857 0.000001000.00000 70 D24 -0.06953 0.17654 0.000001000.00000 71 D25 -0.06434 0.13642 0.000001000.00000 72 D26 0.01271 -0.05818 0.000001000.00000 73 D27 -0.04664 0.13369 0.000001000.00000 74 D28 0.00764 -0.01792 0.000001000.00000 75 D29 -0.05171 0.17396 0.000001000.00000 76 D30 0.07373 0.13977 0.000001000.00000 77 D31 0.07903 0.15214 0.000001000.00000 78 D32 0.00184 0.31898 0.000001000.00000 79 D33 0.04616 0.25191 0.000001000.00000 80 D34 0.09726 0.23449 0.000001000.00000 81 D35 -0.08666 0.16648 0.000001000.00000 82 D36 -0.04234 0.09941 0.000001000.00000 83 D37 0.00875 0.08199 0.000001000.00000 84 D38 -0.03865 0.20361 0.000001000.00000 85 D39 0.00566 0.13654 0.000001000.00000 86 D40 0.05676 0.11912 0.000001000.00000 87 D41 -0.07139 0.11572 0.000001000.00000 88 D42 -0.07646 0.15599 0.000001000.00000 RFO step: Lambda0=3.391827412D-03 Lambda=-4.38691379D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.04601432 RMS(Int)= 0.00200656 Iteration 2 RMS(Cart)= 0.00301317 RMS(Int)= 0.00020249 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00020248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60938 0.01516 0.00000 0.00244 0.00228 2.61166 R2 2.04079 -0.00357 0.00000 -0.00410 -0.00410 2.03669 R3 2.03244 -0.00430 0.00000 -0.00189 -0.00189 2.03055 R4 2.61368 -0.01475 0.00000 -0.00515 -0.00542 2.60826 R5 2.04039 -0.00297 0.00000 -0.00058 -0.00058 2.03981 R6 6.22668 -0.00644 0.00000 -0.03724 -0.03679 6.18990 R7 2.04121 -0.00421 0.00000 -0.00429 -0.00429 2.03692 R8 2.03622 -0.00444 0.00000 -0.00255 -0.00255 2.03367 R9 2.64495 0.00218 0.00000 -0.01091 -0.01117 2.63379 R10 2.03449 -0.00455 0.00000 -0.00235 -0.00235 2.03214 R11 2.04251 -0.00417 0.00000 -0.00465 -0.00465 2.03785 R12 2.58672 0.00249 0.00000 0.00448 0.00436 2.59108 R13 2.04013 -0.00305 0.00000 -0.00047 -0.00047 2.03966 R14 2.03436 -0.00397 0.00000 -0.00186 -0.00186 2.03250 R15 2.03943 -0.00375 0.00000 -0.00398 -0.00398 2.03545 R16 7.44899 -0.03201 0.00000 -0.21811 -0.21820 7.23078 A1 2.02482 0.00048 0.00000 0.00557 0.00588 2.03070 A2 2.19664 -0.00493 0.00000 -0.01251 -0.01267 2.18397 A3 2.01605 0.00428 0.00000 0.00867 0.00857 2.02462 A4 2.20608 0.00664 0.00000 0.00534 0.00496 2.21104 A5 2.03999 -0.00454 0.00000 -0.00599 -0.00586 2.03413 A6 2.03365 -0.00233 0.00000 -0.00101 -0.00096 2.03270 A7 1.00799 -0.00975 0.00000 -0.01125 -0.01141 0.99658 A8 2.05992 0.00879 0.00000 0.01137 0.01141 2.07133 A9 2.17561 -0.00862 0.00000 -0.01702 -0.01701 2.15860 A10 2.37171 0.00434 0.00000 0.00738 0.00720 2.37891 A11 1.67686 -0.00515 0.00000 -0.00686 -0.00671 1.67015 A12 1.98766 0.00246 0.00000 0.00613 0.00611 1.99377 A13 1.00604 0.00002 0.00000 -0.01834 -0.01833 0.98771 A14 1.73835 -0.00349 0.00000 -0.01465 -0.01473 1.72361 A15 2.35022 -0.00022 0.00000 0.01055 0.01054 2.36075 A16 2.17732 -0.00542 0.00000 -0.01139 -0.01168 2.16564 A17 2.02406 0.00245 0.00000 0.01090 0.01098 2.03503 A18 1.99423 0.00338 0.00000 0.00819 0.00822 2.00245 A19 2.20151 0.00827 0.00000 0.00571 0.00558 2.20709 A20 2.03503 -0.00421 0.00000 -0.00231 -0.00241 2.03262 A21 2.04400 -0.00422 0.00000 -0.00517 -0.00526 2.03875 A22 2.17969 -0.00868 0.00000 -0.01600 -0.01616 2.16352 A23 2.06836 0.00778 0.00000 0.00745 0.00790 2.07626 A24 2.00908 0.00231 0.00000 0.00655 0.00632 2.01540 A25 0.86416 0.00381 0.00000 0.00304 0.00268 0.86684 A26 2.38490 -0.00325 0.00000 -0.00103 -0.00080 2.38411 A27 1.73020 -0.00317 0.00000 -0.01217 -0.01227 1.71792 A28 0.83808 -0.00774 0.00000 0.01760 0.01712 0.85520 A29 1.69785 -0.00278 0.00000 -0.01150 -0.01119 1.68666 A30 2.39564 0.00057 0.00000 -0.00506 -0.00515 2.39049 D1 -2.87402 -0.00518 0.00000 -0.04338 -0.04366 -2.91768 D2 0.36040 -0.00193 0.00000 -0.02112 -0.02134 0.33906 D3 -0.06855 -0.00489 0.00000 -0.03522 -0.03531 -0.10386 D4 -3.11731 -0.00164 0.00000 -0.01295 -0.01299 -3.13031 D5 -1.16490 0.01116 0.00000 0.03605 0.03573 -1.12917 D6 2.87120 0.01105 0.00000 0.03355 0.03353 2.90472 D7 0.11803 0.00208 0.00000 0.03029 0.03026 0.14829 D8 1.88416 0.00781 0.00000 0.01362 0.01319 1.89735 D9 -0.36293 0.00770 0.00000 0.01112 0.01099 -0.35194 D10 -3.11609 -0.00127 0.00000 0.00786 0.00772 -3.10837 D11 -3.02733 -0.00052 0.00000 -0.02493 -0.02500 -3.05233 D12 -0.84121 -0.00478 0.00000 -0.02466 -0.02450 -0.86571 D13 1.58217 -0.00434 0.00000 -0.01867 -0.01865 1.56352 D14 -1.30861 0.00146 0.00000 -0.02194 -0.02204 -1.33066 D15 0.87751 -0.00280 0.00000 -0.02166 -0.02155 0.85596 D16 -2.98230 -0.00236 0.00000 -0.01568 -0.01569 -2.99800 D17 1.03034 0.00303 0.00000 -0.01278 -0.01284 1.01750 D18 -3.06672 -0.00123 0.00000 -0.01251 -0.01234 -3.07907 D19 -0.64335 -0.00079 0.00000 -0.00652 -0.00649 -0.64984 D20 1.30247 -0.00516 0.00000 -0.06999 -0.07004 1.23244 D21 -1.75843 -0.00247 0.00000 -0.04258 -0.04247 -1.80090 D22 -0.06770 -0.00438 0.00000 -0.04237 -0.04259 -0.11028 D23 -3.12860 -0.00169 0.00000 -0.01496 -0.01502 3.13957 D24 -2.74510 -0.00645 0.00000 -0.06429 -0.06437 -2.80947 D25 0.47719 -0.00377 0.00000 -0.03688 -0.03680 0.44038 D26 0.08959 0.00143 0.00000 0.03737 0.03720 0.12679 D27 2.97541 0.00870 0.00000 0.02893 0.02914 3.00455 D28 -3.13306 -0.00127 0.00000 0.00995 0.00966 -3.12340 D29 -0.24724 0.00601 0.00000 0.00151 0.00161 -0.24564 D30 1.13449 -0.00023 0.00000 -0.03784 -0.03830 1.09618 D31 -1.91428 0.00302 0.00000 -0.01557 -0.01598 -1.93026 D32 -2.97911 -0.00018 0.00000 -0.03885 -0.03867 -3.01778 D33 1.01149 0.00485 0.00000 -0.01668 -0.01661 0.99488 D34 -1.43603 0.00426 0.00000 -0.00166 -0.00189 -1.43792 D35 1.79751 -0.00827 0.00000 -0.05279 -0.05247 1.74504 D36 -0.49507 -0.00324 0.00000 -0.03063 -0.03042 -0.52549 D37 -2.94259 -0.00382 0.00000 -0.01560 -0.01570 -2.95829 D38 -0.71009 -0.00596 0.00000 -0.04609 -0.04585 -0.75594 D39 -3.00267 -0.00093 0.00000 -0.02392 -0.02379 -3.02647 D40 0.83299 -0.00152 0.00000 -0.00890 -0.00907 0.82392 D41 -1.04820 0.00417 0.00000 0.01611 0.01657 -1.03162 D42 2.01234 0.00148 0.00000 -0.01131 -0.01096 2.00137 Item Value Threshold Converged? Maximum Force 0.032013 0.000450 NO RMS Force 0.006239 0.000300 NO Maximum Displacement 0.138029 0.001800 NO RMS Displacement 0.048481 0.001200 NO Predicted change in Energy=-1.234273D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434328 -0.493336 0.951922 2 6 0 0.418766 0.376142 2.026059 3 6 0 1.508593 1.003937 2.594558 4 6 0 1.104265 -2.246257 2.639211 5 6 0 2.144980 -1.593302 3.297293 6 6 0 2.035382 -0.804265 4.413284 7 1 0 -0.520592 -0.721732 0.507460 8 1 0 -0.526100 0.499610 2.533138 9 1 0 3.115277 -1.639006 2.826743 10 1 0 1.128911 -0.688268 4.980447 11 1 0 2.933099 -0.460576 4.899245 12 1 0 1.298472 -0.726003 0.357183 13 1 0 1.337305 1.820008 3.277595 14 1 0 2.497642 0.982652 2.170911 15 1 0 0.091313 -2.280279 2.998625 16 1 0 1.380033 -3.061471 1.989369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382029 0.000000 3 C 2.468628 1.380232 0.000000 4 C 2.523588 2.779001 3.275552 0.000000 5 C 3.104355 2.911111 2.764865 1.393740 0.000000 6 C 3.826366 3.115390 2.618180 2.468532 1.371141 7 H 1.077768 2.096154 3.384007 3.083618 3.955765 8 H 2.099669 1.079419 2.097163 3.195173 3.478345 9 H 3.466266 3.460216 3.101692 2.109050 1.079343 10 H 4.092611 3.219579 2.949607 2.812352 2.164369 11 H 4.671862 3.908602 3.079870 3.411898 2.114344 12 H 1.074520 2.184892 2.835964 2.748917 3.180099 13 H 3.402305 2.120096 1.077891 4.122663 3.507622 14 H 2.814558 2.170383 1.076173 3.547768 2.833486 15 H 2.738580 2.847751 3.599726 1.075364 2.186021 16 H 2.926768 3.569673 4.112216 1.078386 2.109817 6 7 8 9 10 6 C 0.000000 7 H 4.668541 0.000000 8 H 3.434564 2.365392 0.000000 9 H 2.092864 4.409083 4.233145 0.000000 10 H 1.075555 4.767556 3.184249 3.080259 0.000000 11 H 1.077116 5.593207 4.299591 2.391056 1.820311 12 H 4.123241 1.825266 3.092890 3.198920 4.626527 13 H 2.943452 4.193551 2.402071 3.915256 3.038846 14 H 2.904306 3.844702 3.083432 2.772126 3.543853 15 H 2.821219 3.001566 2.885422 3.095987 2.745674 16 H 3.376362 3.358989 4.075577 2.394926 3.826448 11 12 13 14 15 11 H 0.000000 12 H 4.834542 0.000000 13 H 3.221393 3.874595 0.000000 14 H 3.117104 2.765343 1.808949 0.000000 15 H 3.872909 3.293968 4.294493 4.137904 0.000000 16 H 4.200482 2.850455 5.048781 4.199635 1.813742 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750225 0.724842 -0.175513 2 6 0 1.330353 -0.473438 0.370231 3 6 0 0.655989 -1.485432 -0.282565 4 6 0 -0.626294 1.491619 0.188770 5 6 0 -1.333763 0.432012 -0.376235 6 6 0 -1.775928 -0.691204 0.274074 7 1 0 2.443240 1.302346 0.414235 8 1 0 1.454321 -0.587704 1.436402 9 1 0 -1.463070 0.456983 -1.447514 10 1 0 -1.719174 -0.830393 1.339073 11 1 0 -2.421768 -1.376436 -0.248923 12 1 0 1.682869 0.988149 -1.215093 13 1 0 0.583173 -2.449639 0.193725 14 1 0 0.493018 -1.504680 -1.346152 15 1 0 -0.427777 1.590640 1.241003 16 1 0 -0.628326 2.420329 -0.359327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6021130 3.0120876 2.0791576 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 220.1288791789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.570486114 A.U. after 13 cycles Convg = 0.7850D-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 0.004421108 -0.019135571 0.024624087 2 6 0.015567549 0.020767094 -0.000451287 3 6 -0.011013443 0.000259208 0.007634524 4 6 0.001217015 0.004130220 -0.015915781 5 6 -0.009682100 -0.011502142 0.007935098 6 6 0.000693736 0.009523292 -0.022491944 7 1 0.003879964 -0.011258061 0.003217819 8 1 0.000230869 0.005264409 -0.005865443 9 1 -0.000556495 -0.005810000 0.004947287 10 1 0.000124136 -0.003368666 -0.004988028 11 1 -0.003137159 0.005549967 -0.003856326 12 1 0.000010972 0.009149413 0.002497867 13 1 0.001025336 -0.006279831 0.003227679 14 1 -0.004795761 -0.003747300 -0.002566912 15 1 0.006028324 0.000406443 0.006791435 16 1 -0.004014051 0.006051523 -0.004740075 ------------------------------------------------------------------- Cartesian Forces: Max 0.024624087 RMS 0.008792041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030147459 RMS 0.005271248 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.03166 0.00500 0.01010 0.01980 0.02089 Eigenvalues --- 0.02109 0.02235 0.02360 0.02553 0.02604 Eigenvalues --- 0.02833 0.03229 0.03440 0.03882 0.06760 Eigenvalues --- 0.06978 0.09491 0.10042 0.10594 0.10818 Eigenvalues --- 0.11897 0.12449 0.13260 0.13856 0.15915 Eigenvalues --- 0.15939 0.17883 0.22687 0.34384 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34442 0.34442 Eigenvalues --- 0.34519 0.34597 0.34759 0.43064 0.46502 Eigenvalues --- 0.49067 0.492671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05211 -0.00384 0.00233 -0.07937 0.00547 R6 R7 R8 R9 R10 1 -0.01003 -0.00623 0.00472 0.06178 0.00285 R11 R12 R13 R14 R15 1 -0.00506 -0.04887 0.00454 0.00575 -0.00586 R16 A1 A2 A3 A4 1 0.05676 -0.04515 -0.01405 0.01840 -0.01862 A5 A6 A7 A8 A9 1 -0.00570 0.02376 -0.10510 0.06952 -0.01756 A10 A11 A12 A13 A14 1 0.01232 -0.06755 0.01426 0.11249 0.05324 A15 A16 A17 A18 A19 1 -0.06190 -0.03231 -0.02966 0.00349 -0.00586 A20 A21 A22 A23 A24 1 0.00534 0.00462 -0.03124 0.05077 0.02216 A25 A26 A27 A28 A29 1 0.14709 -0.06202 0.01687 -0.15576 -0.02105 A30 D1 D2 D3 D4 1 0.00801 0.08965 0.09395 -0.05538 -0.05107 D5 D6 D7 D8 D9 1 0.15185 0.18315 -0.02695 0.14585 0.17715 D10 D11 D12 D13 D14 1 -0.03294 0.20158 0.09334 0.10508 0.20091 D15 D16 D17 D18 D19 1 0.09268 0.10442 0.13607 0.02783 0.03957 D20 D21 D22 D23 D24 1 0.23359 0.18649 0.03315 -0.01395 0.18533 D25 D26 D27 D28 D29 1 0.13823 -0.06850 0.12814 -0.02122 0.17542 D30 D31 D32 D33 D34 1 0.14958 0.15388 0.31304 0.24608 0.22679 D35 D36 D37 D38 D39 1 0.17230 0.10533 0.08605 0.20174 0.13477 D40 D41 D42 1 0.11549 0.10285 0.15013 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03397 0.05211 0.00450 -0.03166 2 R2 0.00086 -0.00384 -0.03701 0.00500 3 R3 0.00019 0.00233 0.00054 0.01010 4 R4 -0.03892 -0.07937 0.00778 0.01980 5 R5 -0.00076 0.00547 -0.00585 0.02089 6 R6 0.63526 -0.01003 0.00434 0.02109 7 R7 -0.00274 -0.00623 -0.00244 0.02235 8 R8 -0.00236 0.00472 0.00024 0.02360 9 R9 -0.03511 0.06178 -0.00222 0.02553 10 R10 -0.00241 0.00285 -0.00503 0.02604 11 R11 -0.00271 -0.00506 0.00183 0.02833 12 R12 0.03814 -0.04887 -0.00122 0.03229 13 R13 -0.00076 0.00454 -0.00132 0.03440 14 R14 0.00025 0.00575 -0.00307 0.03882 15 R15 0.00082 -0.00586 0.00622 0.06760 16 R16 -0.66055 0.05676 -0.01109 0.06978 17 A1 -0.00208 -0.04515 -0.00252 0.09491 18 A2 -0.00216 -0.01405 -0.00277 0.10042 19 A3 -0.01151 0.01840 -0.00328 0.10594 20 A4 0.01486 -0.01862 0.00024 0.10818 21 A5 -0.00829 -0.00570 0.00371 0.11897 22 A6 -0.00701 0.02376 -0.00532 0.12449 23 A7 -0.08829 -0.10510 -0.01146 0.13260 24 A8 0.00578 0.06952 -0.00063 0.13856 25 A9 0.00393 -0.01756 0.00040 0.15915 26 A10 0.02573 0.01232 0.00031 0.15939 27 A11 -0.00463 -0.06755 -0.00977 0.17883 28 A12 0.01386 0.01426 0.01145 0.22687 29 A13 -0.09027 0.11249 -0.00592 0.34384 30 A14 -0.00483 0.05324 0.00020 0.34436 31 A15 0.02362 -0.06190 -0.00014 0.34436 32 A16 0.00481 -0.03231 -0.00009 0.34437 33 A17 0.00851 -0.02966 0.00010 0.34441 34 A18 0.01345 0.00349 -0.00022 0.34442 35 A19 0.00449 -0.00586 0.00006 0.34442 36 A20 -0.00167 0.00534 -0.00280 0.34519 37 A21 -0.00328 0.00462 -0.00008 0.34597 38 A22 -0.00184 -0.03124 -0.00721 0.34759 39 A23 0.00103 0.05077 0.00327 0.43064 40 A24 -0.01169 0.02216 0.01111 0.46502 41 A25 0.07097 0.14709 0.00071 0.49067 42 A26 -0.01493 -0.06202 0.00850 0.49267 43 A27 0.00148 0.01687 0.000001000.00000 44 A28 0.07302 -0.15576 0.000001000.00000 45 A29 -0.00126 -0.02105 0.000001000.00000 46 A30 -0.01679 0.00801 0.000001000.00000 47 D1 0.04808 0.08965 0.000001000.00000 48 D2 0.05343 0.09395 0.000001000.00000 49 D3 -0.01114 -0.05538 0.000001000.00000 50 D4 -0.00579 -0.05107 0.000001000.00000 51 D5 0.08553 0.15185 0.000001000.00000 52 D6 0.07278 0.18315 0.000001000.00000 53 D7 -0.00352 -0.02695 0.000001000.00000 54 D8 0.08010 0.14585 0.000001000.00000 55 D9 0.06736 0.17715 0.000001000.00000 56 D10 -0.00895 -0.03294 0.000001000.00000 57 D11 0.00679 0.20158 0.000001000.00000 58 D12 0.04119 0.09334 0.000001000.00000 59 D13 0.09289 0.10508 0.000001000.00000 60 D14 -0.08188 0.20091 0.000001000.00000 61 D15 -0.04748 0.09268 0.000001000.00000 62 D16 0.00422 0.10442 0.000001000.00000 63 D17 -0.03325 0.13607 0.000001000.00000 64 D18 0.00114 0.02783 0.000001000.00000 65 D19 0.05284 0.03957 0.000001000.00000 66 D20 -0.08341 0.23359 0.000001000.00000 67 D21 -0.07796 0.18649 0.000001000.00000 68 D22 0.00422 0.03315 0.000001000.00000 69 D23 0.00966 -0.01395 0.000001000.00000 70 D24 -0.06924 0.18533 0.000001000.00000 71 D25 -0.06380 0.13823 0.000001000.00000 72 D26 0.01277 -0.06850 0.000001000.00000 73 D27 -0.04673 0.12814 0.000001000.00000 74 D28 0.00740 -0.02122 0.000001000.00000 75 D29 -0.05210 0.17542 0.000001000.00000 76 D30 0.07094 0.14958 0.000001000.00000 77 D31 0.07629 0.15388 0.000001000.00000 78 D32 0.00100 0.31304 0.000001000.00000 79 D33 0.04469 0.24608 0.000001000.00000 80 D34 0.09483 0.22679 0.000001000.00000 81 D35 -0.08710 0.17230 0.000001000.00000 82 D36 -0.04341 0.10533 0.000001000.00000 83 D37 0.00672 0.08605 0.000001000.00000 84 D38 -0.03968 0.20174 0.000001000.00000 85 D39 0.00401 0.13477 0.000001000.00000 86 D40 0.05414 0.11549 0.000001000.00000 87 D41 -0.06879 0.10285 0.000001000.00000 88 D42 -0.07417 0.15013 0.000001000.00000 RFO step: Lambda0=6.285517792D-04 Lambda=-3.85014329D-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)= 0.04231012 RMS(Int)= 0.00254261 Iteration 2 RMS(Cart)= 0.00386219 RMS(Int)= 0.00016325 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00016324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61166 0.01094 0.00000 0.00508 0.00491 2.61656 R2 2.03669 -0.00238 0.00000 -0.00293 -0.00293 2.03375 R3 2.03055 -0.00335 0.00000 -0.00197 -0.00197 2.02858 R4 2.60826 -0.00994 0.00000 -0.00669 -0.00688 2.60138 R5 2.03981 -0.00236 0.00000 -0.00053 -0.00053 2.03927 R6 6.18990 -0.00519 0.00000 -0.03319 -0.03280 6.15709 R7 2.03692 -0.00287 0.00000 -0.00332 -0.00332 2.03360 R8 2.03367 -0.00332 0.00000 -0.00191 -0.00191 2.03176 R9 2.63379 0.00157 0.00000 -0.00575 -0.00593 2.62785 R10 2.03214 -0.00342 0.00000 -0.00193 -0.00193 2.03021 R11 2.03785 -0.00274 0.00000 -0.00322 -0.00322 2.03463 R12 2.59108 0.00263 0.00000 0.00323 0.00309 2.59417 R13 2.03966 -0.00241 0.00000 -0.00049 -0.00049 2.03917 R14 2.03250 -0.00310 0.00000 -0.00167 -0.00167 2.03084 R15 2.03545 -0.00258 0.00000 -0.00321 -0.00321 2.03225 R16 7.23078 -0.03015 0.00000 -0.22368 -0.22376 7.00702 A1 2.03070 0.00073 0.00000 0.00365 0.00404 2.03474 A2 2.18397 -0.00416 0.00000 -0.01405 -0.01423 2.16974 A3 2.02462 0.00322 0.00000 0.00787 0.00770 2.03232 A4 2.21104 0.00372 0.00000 -0.00217 -0.00248 2.20856 A5 2.03413 -0.00291 0.00000 -0.00384 -0.00384 2.03029 A6 2.03270 -0.00112 0.00000 0.00331 0.00325 2.03595 A7 0.99658 -0.00721 0.00000 -0.01239 -0.01246 0.98412 A8 2.07133 0.00669 0.00000 0.01333 0.01334 2.08467 A9 2.15860 -0.00682 0.00000 -0.01669 -0.01679 2.14181 A10 2.37891 0.00372 0.00000 0.01267 0.01257 2.39148 A11 1.67015 -0.00450 0.00000 -0.01452 -0.01451 1.65563 A12 1.99377 0.00205 0.00000 0.00611 0.00615 1.99993 A13 0.98771 -0.00019 0.00000 -0.00784 -0.00777 0.97995 A14 1.72361 -0.00313 0.00000 -0.01231 -0.01239 1.71123 A15 2.36075 0.00049 0.00000 0.01057 0.01051 2.37127 A16 2.16564 -0.00454 0.00000 -0.01428 -0.01436 2.15129 A17 2.03503 0.00225 0.00000 0.00969 0.00967 2.04470 A18 2.00245 0.00254 0.00000 0.00588 0.00594 2.00839 A19 2.20709 0.00480 0.00000 -0.00196 -0.00225 2.20484 A20 2.03262 -0.00251 0.00000 0.00105 0.00099 2.03361 A21 2.03875 -0.00255 0.00000 -0.00173 -0.00176 2.03698 A22 2.16352 -0.00677 0.00000 -0.01659 -0.01670 2.14682 A23 2.07626 0.00576 0.00000 0.00779 0.00814 2.08440 A24 2.01540 0.00204 0.00000 0.00812 0.00795 2.02335 A25 0.86684 0.00327 0.00000 0.01701 0.01664 0.88347 A26 2.38411 -0.00216 0.00000 -0.00330 -0.00328 2.38083 A27 1.71792 -0.00284 0.00000 -0.01158 -0.01142 1.70650 A28 0.85520 -0.00496 0.00000 0.01425 0.01380 0.86900 A29 1.68666 -0.00283 0.00000 -0.01571 -0.01554 1.67113 A30 2.39049 0.00058 0.00000 -0.00189 -0.00191 2.38858 D1 -2.91768 -0.00534 0.00000 -0.04385 -0.04404 -2.96173 D2 0.33906 -0.00188 0.00000 -0.01481 -0.01497 0.32408 D3 -0.10386 -0.00542 0.00000 -0.05125 -0.05117 -0.15503 D4 -3.13031 -0.00196 0.00000 -0.02222 -0.02210 3.13078 D5 -1.12917 0.01005 0.00000 0.05592 0.05579 -1.07338 D6 2.90472 0.00948 0.00000 0.04810 0.04812 2.95284 D7 0.14829 0.00291 0.00000 0.03792 0.03803 0.18632 D8 1.89735 0.00649 0.00000 0.02649 0.02623 1.92358 D9 -0.35194 0.00592 0.00000 0.01868 0.01855 -0.33338 D10 -3.10837 -0.00066 0.00000 0.00849 0.00847 -3.09990 D11 -3.05233 -0.00044 0.00000 -0.00861 -0.00853 -3.06086 D12 -0.86571 -0.00378 0.00000 -0.01539 -0.01525 -0.88096 D13 1.56352 -0.00342 0.00000 -0.01001 -0.00996 1.55356 D14 -1.33066 0.00103 0.00000 -0.00639 -0.00638 -1.33704 D15 0.85596 -0.00231 0.00000 -0.01317 -0.01310 0.84286 D16 -2.99800 -0.00195 0.00000 -0.00779 -0.00781 -3.00581 D17 1.01750 0.00215 0.00000 -0.00294 -0.00301 1.01449 D18 -3.07907 -0.00119 0.00000 -0.00972 -0.00973 -3.08880 D19 -0.64984 -0.00083 0.00000 -0.00434 -0.00444 -0.65428 D20 1.23244 -0.00594 0.00000 -0.06265 -0.06261 1.16983 D21 -1.80090 -0.00285 0.00000 -0.03238 -0.03225 -1.83314 D22 -0.11028 -0.00497 0.00000 -0.04984 -0.04998 -0.16026 D23 3.13957 -0.00188 0.00000 -0.01958 -0.01961 3.11995 D24 -2.80947 -0.00637 0.00000 -0.05515 -0.05515 -2.86462 D25 0.44038 -0.00329 0.00000 -0.02488 -0.02478 0.41560 D26 0.12679 0.00252 0.00000 0.04194 0.04182 0.16861 D27 3.00455 0.00768 0.00000 0.04019 0.04035 3.04490 D28 -3.12340 -0.00057 0.00000 0.01174 0.01156 -3.11184 D29 -0.24564 0.00459 0.00000 0.00998 0.01009 -0.23555 D30 1.09618 -0.00178 0.00000 -0.03586 -0.03627 1.05992 D31 -1.93026 0.00168 0.00000 -0.00682 -0.00720 -1.93746 D32 -3.01778 -0.00028 0.00000 -0.01225 -0.01221 -3.02999 D33 0.99488 0.00371 0.00000 0.00369 0.00370 0.99859 D34 -1.43792 0.00373 0.00000 0.01776 0.01755 -1.42037 D35 1.74504 -0.00709 0.00000 -0.04022 -0.03998 1.70505 D36 -0.52549 -0.00310 0.00000 -0.02428 -0.02407 -0.54956 D37 -2.95829 -0.00307 0.00000 -0.01022 -0.01022 -2.96851 D38 -0.75594 -0.00503 0.00000 -0.02936 -0.02932 -0.78526 D39 -3.02647 -0.00104 0.00000 -0.01343 -0.01340 -3.03987 D40 0.82392 -0.00101 0.00000 0.00064 0.00045 0.82437 D41 -1.03162 0.00452 0.00000 0.03264 0.03297 -0.99865 D42 2.00137 0.00143 0.00000 0.00243 0.00271 2.00408 Item Value Threshold Converged? Maximum Force 0.030147 0.000450 NO RMS Force 0.005271 0.000300 NO Maximum Displacement 0.129695 0.001800 NO RMS Displacement 0.045692 0.001200 NO Predicted change in Energy=-1.218844D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459949 -0.527879 1.004361 2 6 0 0.429164 0.373734 2.054759 3 6 0 1.512464 0.996427 2.632438 4 6 0 1.091383 -2.234338 2.606404 5 6 0 2.134199 -1.594343 3.267243 6 6 0 2.020833 -0.769960 4.359054 7 1 0 -0.487424 -0.787720 0.564807 8 1 0 -0.522679 0.503459 2.546390 9 1 0 3.107477 -1.656543 2.805421 10 1 0 1.106673 -0.652981 4.911816 11 1 0 2.910662 -0.403108 4.838792 12 1 0 1.333941 -0.748159 0.421291 13 1 0 1.351141 1.805884 3.322963 14 1 0 2.498199 0.963278 2.204420 15 1 0 0.083954 -2.257688 2.978899 16 1 0 1.351737 -3.042212 1.943986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384626 0.000000 3 C 2.466157 1.376590 0.000000 4 C 2.424305 2.746795 3.258194 0.000000 5 C 3.010166 2.872385 2.738909 1.390600 0.000000 6 C 3.707955 3.025098 2.521857 2.465778 1.372774 7 H 1.076215 2.099777 3.384941 2.958623 3.850547 8 H 2.099302 1.079136 2.095765 3.178731 3.461128 9 H 3.395159 3.443672 3.100361 2.106677 1.079082 10 H 3.962589 3.110616 2.842670 2.795684 2.155596 11 H 4.552409 3.809483 2.963385 3.412732 2.119363 12 H 1.073478 2.178413 2.822166 2.653730 3.075043 13 H 3.408311 2.123544 1.076137 4.111487 3.489675 14 H 2.796096 2.156587 1.075161 3.516457 2.793477 15 H 2.651870 2.810264 3.570706 1.074342 2.174092 16 H 2.828437 3.540070 4.100049 1.076681 2.111772 6 7 8 9 10 6 C 0.000000 7 H 4.548403 0.000000 8 H 3.372952 2.365387 0.000000 9 H 2.092988 4.324178 4.232108 0.000000 10 H 1.074672 4.632039 3.096350 3.073638 0.000000 11 H 1.075418 5.473743 4.226678 2.396755 1.822676 12 H 3.997283 1.827439 3.087010 3.107196 4.497279 13 H 2.856036 4.208862 2.410514 3.916755 2.937726 14 H 2.806143 3.829917 3.074749 2.756063 3.446538 15 H 2.805292 2.883595 2.859895 3.087582 2.712417 16 H 3.382805 3.219842 4.055627 2.396825 3.817917 11 12 13 14 15 11 H 0.000000 12 H 4.703129 0.000000 13 H 3.099918 3.865634 0.000000 14 H 2.996173 2.732043 1.810211 0.000000 15 H 3.858620 3.222190 4.270452 4.099148 0.000000 16 H 4.216043 2.753470 5.040398 4.174464 1.814882 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.684730 0.722193 -0.185643 2 6 0 1.304805 -0.493627 0.357153 3 6 0 0.611003 -1.495836 -0.282548 4 6 0 -0.579485 1.498661 0.198653 5 6 0 -1.308393 0.456339 -0.363508 6 6 0 -1.712785 -0.689932 0.274488 7 1 0 2.366950 1.317278 0.396328 8 1 0 1.459316 -0.613135 1.418463 9 1 0 -1.466250 0.499242 -1.430119 10 1 0 -1.628380 -0.829536 1.336705 11 1 0 -2.350045 -1.385373 -0.242026 12 1 0 1.597560 0.974454 -1.225413 13 1 0 0.525610 -2.461502 0.184642 14 1 0 0.434328 -1.494777 -1.343093 15 1 0 -0.375147 1.574462 1.250657 16 1 0 -0.563198 2.432092 -0.337709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5650531 3.2032501 2.1557863 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3363366915 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.582546267 A.U. after 13 cycles Convg = 0.3600D-08 -V/T = 2.0028 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006871105 -0.018462707 0.027247122 2 6 0.009606727 0.020507912 -0.002215340 3 6 -0.008395027 -0.002456356 0.006177178 4 6 -0.001940507 0.007354394 -0.016139661 5 6 -0.003625258 -0.010397759 0.010810490 6 6 -0.001715594 0.007048856 -0.024763599 7 1 0.003458575 -0.009959568 0.002159327 8 1 0.000147304 0.004908554 -0.005145249 9 1 -0.000388228 -0.005309974 0.004428689 10 1 0.000451880 -0.002680873 -0.003198691 11 1 -0.002202404 0.004437540 -0.002981685 12 1 -0.000461624 0.008851739 0.000355877 13 1 0.000250996 -0.004820335 0.002853204 14 1 -0.003609757 -0.002210812 -0.002045970 15 1 0.004999078 -0.001299875 0.006487947 16 1 -0.003447267 0.004489264 -0.004029638 ------------------------------------------------------------------- Cartesian Forces: Max 0.027247122 RMS 0.008539083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027354032 RMS 0.004655016 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.02996 0.00629 0.00988 0.02017 0.02094 Eigenvalues --- 0.02149 0.02255 0.02365 0.02514 0.02580 Eigenvalues --- 0.02925 0.03189 0.03441 0.03901 0.06689 Eigenvalues --- 0.06952 0.09434 0.09970 0.10420 0.11155 Eigenvalues --- 0.11949 0.12517 0.13213 0.13848 0.15866 Eigenvalues --- 0.15893 0.17997 0.22869 0.34391 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34442 0.34442 Eigenvalues --- 0.34519 0.34597 0.34756 0.43051 0.46531 Eigenvalues --- 0.49066 0.493621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05105 -0.00460 0.00286 -0.08046 0.00661 R6 R7 R8 R9 R10 1 -0.02758 -0.00709 0.00541 0.05781 0.00342 R11 R12 R13 R14 R15 1 -0.00590 -0.04821 0.00572 0.00654 -0.00677 R16 A1 A2 A3 A4 1 -0.05131 -0.04448 -0.01924 0.02060 -0.01912 A5 A6 A7 A8 A9 1 -0.00861 0.02538 -0.10646 0.07076 -0.02099 A10 A11 A12 A13 A14 1 0.01866 -0.07539 0.01607 0.10621 0.05043 A15 A16 A17 A18 A19 1 -0.05687 -0.03579 -0.02742 0.00569 -0.00715 A20 A21 A22 A23 A24 1 0.00779 0.00300 -0.03407 0.05002 0.02590 A25 A26 A27 A28 A29 1 0.15322 -0.06455 0.01594 -0.14544 -0.02896 A30 D1 D2 D3 D4 1 0.00589 0.07244 0.09035 -0.07496 -0.05704 D5 D6 D7 D8 D9 1 0.18238 0.20751 -0.00583 0.16194 0.18707 D10 D11 D12 D13 D14 1 -0.02627 0.20553 0.09348 0.11237 0.20120 D15 D16 D17 D18 D19 1 0.08915 0.10805 0.13330 0.02126 0.04015 D20 D21 D22 D23 D24 1 0.20532 0.17266 0.01158 -0.02108 0.16138 D25 D26 D27 D28 D29 1 0.12871 -0.04557 0.14907 -0.01251 0.18212 D30 D31 D32 D33 D34 1 0.13149 0.14941 0.30860 0.24659 0.23684 D35 D36 D37 D38 D39 1 0.16488 0.10287 0.09311 0.19336 0.13135 D40 D41 D42 1 0.12159 0.11779 0.15085 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03332 0.05105 0.00979 -0.02996 2 R2 0.00096 -0.00460 -0.03449 0.00629 3 R3 0.00035 0.00286 -0.00099 0.00988 4 R4 -0.03837 -0.08046 0.00752 0.02017 5 R5 -0.00063 0.00661 -0.00373 0.02094 6 R6 0.63671 -0.02758 -0.00232 0.02149 7 R7 -0.00263 -0.00709 -0.00142 0.02255 8 R8 -0.00220 0.00541 0.00015 0.02365 9 R9 -0.03470 0.05781 -0.00137 0.02514 10 R10 -0.00224 0.00342 -0.00302 0.02580 11 R11 -0.00261 -0.00590 -0.00485 0.02925 12 R12 0.03749 -0.04821 -0.00024 0.03189 13 R13 -0.00063 0.00572 0.00011 0.03441 14 R14 0.00041 0.00654 -0.00018 0.03901 15 R15 0.00092 -0.00677 0.00566 0.06689 16 R16 -0.66334 -0.05131 -0.00772 0.06952 17 A1 -0.00058 -0.04448 -0.00192 0.09434 18 A2 -0.00333 -0.01924 -0.00249 0.09970 19 A3 -0.01235 0.02060 -0.00282 0.10420 20 A4 0.01213 -0.01912 0.00018 0.11155 21 A5 -0.00598 -0.00861 0.00264 0.11949 22 A6 -0.00668 0.02538 -0.00386 0.12517 23 A7 -0.08554 -0.10646 -0.00877 0.13213 24 A8 0.00483 0.07076 -0.00038 0.13848 25 A9 0.00321 -0.02099 0.00041 0.15866 26 A10 0.02426 0.01866 0.00031 0.15893 27 A11 -0.00462 -0.07539 -0.00806 0.17997 28 A12 0.01432 0.01607 0.00677 0.22869 29 A13 -0.08685 0.10621 -0.00392 0.34391 30 A14 -0.00530 0.05043 0.00015 0.34436 31 A15 0.02221 -0.05687 -0.00011 0.34436 32 A16 0.00449 -0.03579 -0.00008 0.34437 33 A17 0.00719 -0.02742 0.00007 0.34441 34 A18 0.01406 0.00569 -0.00019 0.34442 35 A19 0.00247 -0.00715 0.00003 0.34442 36 A20 -0.00176 0.00779 -0.00200 0.34519 37 A21 -0.00128 0.00300 -0.00007 0.34597 38 A22 -0.00260 -0.03407 -0.00527 0.34756 39 A23 0.00226 0.05002 0.00304 0.43051 40 A24 -0.01242 0.02590 0.00753 0.46531 41 A25 0.07093 0.15322 0.00047 0.49066 42 A26 -0.01475 -0.06455 0.00867 0.49362 43 A27 0.00176 0.01594 0.000001000.00000 44 A28 0.07302 -0.14544 0.000001000.00000 45 A29 -0.00090 -0.02896 0.000001000.00000 46 A30 -0.01679 0.00589 0.000001000.00000 47 D1 0.04768 0.07244 0.000001000.00000 48 D2 0.05300 0.09035 0.000001000.00000 49 D3 -0.01150 -0.07496 0.000001000.00000 50 D4 -0.00619 -0.05704 0.000001000.00000 51 D5 0.08287 0.18238 0.000001000.00000 52 D6 0.07116 0.20751 0.000001000.00000 53 D7 -0.00294 -0.00583 0.000001000.00000 54 D8 0.07760 0.16194 0.000001000.00000 55 D9 0.06589 0.18707 0.000001000.00000 56 D10 -0.00821 -0.02627 0.000001000.00000 57 D11 0.00607 0.20553 0.000001000.00000 58 D12 0.04112 0.09348 0.000001000.00000 59 D13 0.09188 0.11237 0.000001000.00000 60 D14 -0.08285 0.20120 0.000001000.00000 61 D15 -0.04780 0.08915 0.000001000.00000 62 D16 0.00297 0.10805 0.000001000.00000 63 D17 -0.03454 0.13330 0.000001000.00000 64 D18 0.00051 0.02126 0.000001000.00000 65 D19 0.05128 0.04015 0.000001000.00000 66 D20 -0.08148 0.20532 0.000001000.00000 67 D21 -0.07625 0.17266 0.000001000.00000 68 D22 0.00308 0.01158 0.000001000.00000 69 D23 0.00831 -0.02108 0.000001000.00000 70 D24 -0.06811 0.16138 0.000001000.00000 71 D25 -0.06287 0.12871 0.000001000.00000 72 D26 0.01255 -0.04557 0.000001000.00000 73 D27 -0.04725 0.14907 0.000001000.00000 74 D28 0.00727 -0.01251 0.000001000.00000 75 D29 -0.05252 0.18212 0.000001000.00000 76 D30 0.06847 0.13149 0.000001000.00000 77 D31 0.07378 0.14941 0.000001000.00000 78 D32 -0.00018 0.30860 0.000001000.00000 79 D33 0.04344 0.24659 0.000001000.00000 80 D34 0.09268 0.23684 0.000001000.00000 81 D35 -0.08752 0.16488 0.000001000.00000 82 D36 -0.04390 0.10287 0.000001000.00000 83 D37 0.00534 0.09311 0.000001000.00000 84 D38 -0.04054 0.19336 0.000001000.00000 85 D39 0.00308 0.13135 0.000001000.00000 86 D40 0.05232 0.12159 0.000001000.00000 87 D41 -0.06697 0.11779 0.000001000.00000 88 D42 -0.07224 0.15085 0.000001000.00000 RFO step: Lambda0=2.913464141D-03 Lambda=-3.40259103D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.321 Iteration 1 RMS(Cart)= 0.04078540 RMS(Int)= 0.00046697 Iteration 2 RMS(Cart)= 0.00050863 RMS(Int)= 0.00012977 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00012977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61656 0.00933 0.00000 0.00192 0.00195 2.61851 R2 2.03375 -0.00152 0.00000 -0.00123 -0.00123 2.03252 R3 2.02858 -0.00239 0.00000 -0.00182 -0.00182 2.02676 R4 2.60138 -0.00835 0.00000 0.00116 0.00113 2.60251 R5 2.03927 -0.00188 0.00000 -0.00180 -0.00180 2.03747 R6 6.15709 -0.00406 0.00000 -0.02547 -0.02529 6.13180 R7 2.03360 -0.00183 0.00000 -0.00109 -0.00109 2.03251 R8 2.03176 -0.00243 0.00000 -0.00229 -0.00229 2.02947 R9 2.62785 0.00389 0.00000 -0.00440 -0.00443 2.62343 R10 2.03021 -0.00241 0.00000 -0.00178 -0.00178 2.02843 R11 2.03463 -0.00172 0.00000 -0.00111 -0.00111 2.03353 R12 2.59417 0.00018 0.00000 0.00410 0.00414 2.59831 R13 2.03917 -0.00194 0.00000 -0.00171 -0.00171 2.03745 R14 2.03084 -0.00232 0.00000 -0.00241 -0.00241 2.02842 R15 2.03225 -0.00164 0.00000 -0.00109 -0.00109 2.03116 R16 7.00702 -0.02735 0.00000 -0.19491 -0.19508 6.81194 A1 2.03474 -0.00015 0.00000 0.00610 0.00618 2.04092 A2 2.16974 -0.00290 0.00000 -0.01039 -0.01050 2.15924 A3 2.03232 0.00238 0.00000 0.00171 0.00170 2.03402 A4 2.20856 0.00083 0.00000 -0.00816 -0.00832 2.20024 A5 2.03029 -0.00124 0.00000 0.00207 0.00202 2.03231 A6 2.03595 -0.00001 0.00000 0.00267 0.00253 2.03848 A7 0.98412 -0.00640 0.00000 -0.00362 -0.00362 0.98051 A8 2.08467 0.00571 0.00000 0.00614 0.00606 2.09073 A9 2.14181 -0.00551 0.00000 -0.01280 -0.01275 2.12906 A10 2.39148 0.00353 0.00000 0.01261 0.01239 2.40386 A11 1.65563 -0.00356 0.00000 -0.00398 -0.00385 1.65178 A12 1.99993 0.00132 0.00000 0.00189 0.00182 2.00175 A13 0.97995 0.00135 0.00000 -0.00594 -0.00570 0.97425 A14 1.71123 -0.00238 0.00000 -0.01457 -0.01469 1.69653 A15 2.37127 0.00030 0.00000 0.01659 0.01655 2.38782 A16 2.15129 -0.00332 0.00000 -0.00956 -0.00967 2.14162 A17 2.04470 0.00096 0.00000 0.00812 0.00805 2.05275 A18 2.00839 0.00194 0.00000 0.00209 0.00219 2.01057 A19 2.20484 0.00186 0.00000 -0.00785 -0.00795 2.19689 A20 2.03361 -0.00124 0.00000 0.00198 0.00178 2.03538 A21 2.03698 -0.00097 0.00000 0.00199 0.00178 2.03876 A22 2.14682 -0.00550 0.00000 -0.01136 -0.01153 2.13530 A23 2.08440 0.00513 0.00000 0.00499 0.00507 2.08946 A24 2.02335 0.00117 0.00000 0.00128 0.00116 2.02451 A25 0.88347 0.00456 0.00000 0.01109 0.01105 0.89453 A26 2.38083 -0.00178 0.00000 0.00461 0.00471 2.38554 A27 1.70650 -0.00229 0.00000 -0.00992 -0.01001 1.69649 A28 0.86900 -0.00425 0.00000 0.02373 0.02350 0.89250 A29 1.67113 -0.00243 0.00000 -0.01029 -0.00998 1.66115 A30 2.38858 0.00124 0.00000 0.00250 0.00230 2.39088 D1 -2.96173 -0.00441 0.00000 -0.04483 -0.04490 -3.00663 D2 0.32408 -0.00087 0.00000 -0.01593 -0.01601 0.30807 D3 -0.15503 -0.00626 0.00000 -0.05328 -0.05336 -0.20839 D4 3.13078 -0.00272 0.00000 -0.02438 -0.02447 3.10631 D5 -1.07338 0.00941 0.00000 0.03930 0.03900 -1.03439 D6 2.95284 0.00857 0.00000 0.02709 0.02700 2.97984 D7 0.18632 0.00339 0.00000 0.04173 0.04161 0.22793 D8 1.92358 0.00577 0.00000 0.01028 0.00998 1.93356 D9 -0.33338 0.00494 0.00000 -0.00193 -0.00202 -0.33540 D10 -3.09990 -0.00025 0.00000 0.01270 0.01259 -3.08731 D11 -3.06086 -0.00025 0.00000 -0.02633 -0.02630 -3.08716 D12 -0.88096 -0.00305 0.00000 -0.02595 -0.02586 -0.90682 D13 1.55356 -0.00286 0.00000 -0.02362 -0.02368 1.52988 D14 -1.33704 0.00052 0.00000 -0.02675 -0.02672 -1.36376 D15 0.84286 -0.00228 0.00000 -0.02638 -0.02629 0.81657 D16 -3.00581 -0.00209 0.00000 -0.02405 -0.02411 -3.02991 D17 1.01449 0.00150 0.00000 -0.01462 -0.01453 0.99995 D18 -3.08880 -0.00130 0.00000 -0.01425 -0.01410 -3.10289 D19 -0.65428 -0.00111 0.00000 -0.01191 -0.01192 -0.66620 D20 1.16983 -0.00517 0.00000 -0.07694 -0.07693 1.09290 D21 -1.83314 -0.00201 0.00000 -0.04257 -0.04255 -1.87569 D22 -0.16026 -0.00563 0.00000 -0.05871 -0.05885 -0.21912 D23 3.11995 -0.00247 0.00000 -0.02433 -0.02447 3.09549 D24 -2.86462 -0.00507 0.00000 -0.06121 -0.06115 -2.92577 D25 0.41560 -0.00191 0.00000 -0.02683 -0.02676 0.38884 D26 0.16861 0.00317 0.00000 0.04885 0.04868 0.21729 D27 3.04490 0.00706 0.00000 0.02598 0.02594 3.07084 D28 -3.11184 -0.00002 0.00000 0.01441 0.01423 -3.09761 D29 -0.23555 0.00387 0.00000 -0.00846 -0.00851 -0.24406 D30 1.05992 -0.00207 0.00000 -0.04650 -0.04685 1.01307 D31 -1.93746 0.00147 0.00000 -0.01760 -0.01796 -1.95541 D32 -3.02999 -0.00021 0.00000 -0.03976 -0.03963 -3.06962 D33 0.99859 0.00279 0.00000 -0.02069 -0.02061 0.97798 D34 -1.42037 0.00297 0.00000 -0.00889 -0.00891 -1.42927 D35 1.70505 -0.00633 0.00000 -0.05796 -0.05786 1.64719 D36 -0.54956 -0.00333 0.00000 -0.03889 -0.03884 -0.58839 D37 -2.96851 -0.00316 0.00000 -0.02709 -0.02714 -2.99565 D38 -0.78526 -0.00424 0.00000 -0.05010 -0.04997 -0.83523 D39 -3.03987 -0.00124 0.00000 -0.03103 -0.03094 -3.07081 D40 0.82437 -0.00107 0.00000 -0.01923 -0.01924 0.80512 D41 -0.99865 0.00522 0.00000 0.02731 0.02752 -0.97113 D42 2.00408 0.00203 0.00000 -0.00713 -0.00692 1.99716 Item Value Threshold Converged? Maximum Force 0.027354 0.000450 NO RMS Force 0.004655 0.000300 NO Maximum Displacement 0.127586 0.001800 NO RMS Displacement 0.040827 0.001200 NO Predicted change in Energy=-9.749503D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.486333 -0.547093 1.040696 2 6 0 0.431860 0.370773 2.077325 3 6 0 1.510675 0.983002 2.675643 4 6 0 1.077228 -2.231569 2.589358 5 6 0 2.128593 -1.603640 3.243267 6 6 0 2.014315 -0.731803 4.300327 7 1 0 -0.449625 -0.837749 0.597589 8 1 0 -0.526554 0.500520 2.553856 9 1 0 3.101784 -1.690312 2.787365 10 1 0 1.097578 -0.605845 4.844300 11 1 0 2.900235 -0.351755 4.775717 12 1 0 1.370315 -0.744780 0.466429 13 1 0 1.350582 1.789371 3.369161 14 1 0 2.494263 0.949615 2.245754 15 1 0 0.076628 -2.242953 2.977757 16 1 0 1.317463 -3.037929 1.918498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385657 0.000000 3 C 2.462422 1.377190 0.000000 4 C 2.363254 2.729626 3.244810 0.000000 5 C 2.943573 2.852477 2.719326 1.388258 0.000000 6 C 3.604725 2.943056 2.415328 2.460659 1.374967 7 H 1.075566 2.104081 3.387657 2.870741 3.772718 8 H 2.100735 1.078181 2.097123 3.168230 3.457250 9 H 3.346399 3.446842 3.112992 2.104993 1.078174 10 H 3.852853 3.008839 2.719955 2.779956 2.149859 11 H 4.451456 3.727766 2.850046 3.411337 2.123924 12 H 1.072514 2.172588 2.808124 2.608308 3.003906 13 H 3.409947 2.127278 1.075559 4.104969 3.483342 14 H 2.779223 2.148704 1.073947 3.499426 2.765476 15 H 2.606915 2.787208 3.543240 1.073398 2.165588 16 H 2.768678 3.525445 4.096155 1.076096 2.114267 6 7 8 9 10 6 C 0.000000 7 H 4.448876 0.000000 8 H 3.320361 2.371468 0.000000 9 H 2.095324 4.258461 4.244892 0.000000 10 H 1.073396 4.525723 3.017943 3.069836 0.000000 11 H 1.074842 5.377221 4.172040 2.405390 1.821768 12 H 3.887631 1.827027 3.083218 3.046106 4.388558 13 H 2.768381 4.221861 2.418574 3.938704 2.824377 14 H 2.697923 3.818061 3.069519 2.762542 3.335060 15 H 2.790590 2.813670 2.840803 3.081108 2.684482 16 H 3.387761 3.115797 4.040383 2.398917 3.810997 11 12 13 14 15 11 H 0.000000 12 H 4.589672 0.000000 13 H 2.994034 3.853331 0.000000 14 H 2.873864 2.701893 1.809762 0.000000 15 H 3.844742 3.197642 4.246856 4.071029 0.000000 16 H 4.228995 2.714743 5.040669 4.170427 1.814852 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.632454 0.723576 -0.206603 2 6 0 1.291451 -0.500494 0.346040 3 6 0 0.572783 -1.498142 -0.274338 4 6 0 -0.557711 1.503264 0.217934 5 6 0 -1.297066 0.474831 -0.350342 6 6 0 -1.643446 -0.704383 0.266110 7 1 0 2.305076 1.343291 0.359415 8 1 0 1.475466 -0.618599 1.401816 9 1 0 -1.484938 0.543227 -1.409816 10 1 0 -1.532253 -0.854029 1.323191 11 1 0 -2.275666 -1.407284 -0.245274 12 1 0 1.528759 0.955977 -1.248487 13 1 0 0.491308 -2.465300 0.189122 14 1 0 0.383736 -1.489889 -1.331483 15 1 0 -0.348898 1.554962 1.269555 16 1 0 -0.533385 2.445736 -0.300850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5362565 3.3708969 2.2188721 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1450706106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.592124176 A.U. after 12 cycles Convg = 0.9436D-08 -V/T = 2.0026 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005622824 -0.013888620 0.028181638 2 6 0.005656184 0.016854183 -0.005910776 3 6 -0.004806707 -0.004908274 0.007478002 4 6 0.000280312 0.008388096 -0.013203737 5 6 -0.002511727 -0.012137775 0.009169649 6 6 -0.003602767 0.008650101 -0.024481139 7 1 0.003217733 -0.008457692 0.001539761 8 1 -0.000335759 0.004575474 -0.004527388 9 1 0.000143778 -0.004819105 0.004032476 10 1 0.000340101 -0.002986679 -0.001328113 11 1 -0.001661275 0.003491450 -0.002558676 12 1 -0.000386417 0.007707069 -0.000486020 13 1 -0.000202296 -0.003871185 0.002266906 14 1 -0.002638709 -0.000732628 -0.002408593 15 1 0.003872120 -0.001669460 0.005696933 16 1 -0.002987395 0.003805044 -0.003460923 ------------------------------------------------------------------- Cartesian Forces: Max 0.028181638 RMS 0.007930584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024207723 RMS 0.003854473 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 --- -0.03087 0.00899 0.00966 0.02019 0.02108 Eigenvalues --- 0.02193 0.02317 0.02371 0.02509 0.02556 Eigenvalues --- 0.03003 0.03156 0.03454 0.03942 0.06705 Eigenvalues --- 0.06867 0.09343 0.09850 0.10232 0.11552 Eigenvalues --- 0.11968 0.12540 0.13150 0.13841 0.15799 Eigenvalues --- 0.15828 0.18236 0.22893 0.34390 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34442 0.34442 Eigenvalues --- 0.34522 0.34597 0.34768 0.43102 0.46567 Eigenvalues --- 0.49075 0.495211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05216 -0.00438 0.00241 -0.08153 0.00620 R6 R7 R8 R9 R10 1 -0.02162 -0.00677 0.00479 0.05917 0.00303 R11 R12 R13 R14 R15 1 -0.00554 -0.04997 0.00530 0.00584 -0.00646 R16 A1 A2 A3 A4 1 -0.02139 -0.04517 -0.01740 0.01987 -0.01513 A5 A6 A7 A8 A9 1 -0.01006 0.02304 -0.10935 0.07176 -0.01785 A10 A11 A12 A13 A14 1 0.01789 -0.07620 0.01688 0.10490 0.05143 A15 A16 A17 A18 A19 1 -0.05822 -0.03325 -0.02868 0.00540 -0.00157 A20 A21 A22 A23 A24 1 0.00644 0.00028 -0.03044 0.05192 0.02675 A25 A26 A27 A28 A29 1 0.14814 -0.06657 0.01955 -0.15259 -0.02887 A30 D1 D2 D3 D4 1 0.00402 0.08025 0.09311 -0.06104 -0.04818 D5 D6 D7 D8 D9 1 0.17795 0.20469 -0.01409 0.16213 0.18887 D10 D11 D12 D13 D14 1 -0.02991 0.20919 0.09598 0.11503 0.20238 D15 D16 D17 D18 D19 1 0.08918 0.10823 0.13130 0.01809 0.03715 D20 D21 D22 D23 D24 1 0.21285 0.17645 0.01948 -0.01692 0.16714 D25 D26 D27 D28 D29 1 0.13074 -0.05546 0.14944 -0.01845 0.18645 D30 D31 D32 D33 D34 1 0.13838 0.15124 0.30397 0.23978 0.23073 D35 D36 D37 D38 D39 1 0.16787 0.10368 0.09464 0.19305 0.12886 D40 D41 D42 1 0.11982 0.11107 0.14807 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03342 0.05216 0.00518 -0.03087 2 R2 0.00110 -0.00438 -0.03003 0.00899 3 R3 0.00050 0.00241 -0.00155 0.00966 4 R4 -0.03702 -0.08153 0.00562 0.02019 5 R5 -0.00053 0.00620 -0.00356 0.02108 6 R6 0.63916 -0.02162 -0.00306 0.02193 7 R7 -0.00247 -0.00677 -0.00451 0.02317 8 R8 -0.00206 0.00479 -0.00017 0.02371 9 R9 -0.03462 0.05917 -0.00400 0.02509 10 R10 -0.00208 0.00303 -0.00302 0.02556 11 R11 -0.00245 -0.00554 -0.00591 0.03003 12 R12 0.03596 -0.04997 -0.00135 0.03156 13 R13 -0.00053 0.00530 0.00047 0.03454 14 R14 0.00054 0.00584 -0.00138 0.03942 15 R15 0.00107 -0.00646 0.00408 0.06705 16 R16 -0.66444 -0.02139 -0.00650 0.06867 17 A1 0.00012 -0.04517 -0.00125 0.09343 18 A2 -0.00410 -0.01740 -0.00229 0.09850 19 A3 -0.01294 0.01987 -0.00222 0.10232 20 A4 0.00831 -0.01513 0.00006 0.11552 21 A5 -0.00295 -0.01006 0.00201 0.11968 22 A6 -0.00598 0.02304 0.00265 0.12540 23 A7 -0.08310 -0.10935 -0.00664 0.13150 24 A8 0.00440 0.07176 -0.00001 0.13841 25 A9 0.00357 -0.01785 -0.00021 0.15799 26 A10 0.02275 0.01789 0.00026 0.15828 27 A11 -0.00468 -0.07620 -0.00510 0.18236 28 A12 0.01466 0.01688 0.00425 0.22893 29 A13 -0.08363 0.10490 -0.00283 0.34390 30 A14 -0.00527 0.05143 0.00013 0.34436 31 A15 0.02083 -0.05822 -0.00008 0.34436 32 A16 0.00465 -0.03325 -0.00009 0.34437 33 A17 0.00600 -0.02868 0.00005 0.34441 34 A18 0.01437 0.00540 -0.00018 0.34442 35 A19 0.00209 -0.00157 0.00010 0.34442 36 A20 -0.00295 0.00644 0.00114 0.34522 37 A21 0.00017 0.00028 -0.00004 0.34597 38 A22 -0.00370 -0.03044 -0.00340 0.34768 39 A23 0.00296 0.05192 0.00183 0.43102 40 A24 -0.01342 0.02675 0.00504 0.46567 41 A25 0.07117 0.14814 -0.00070 0.49075 42 A26 -0.01433 -0.06657 0.00423 0.49521 43 A27 0.00173 0.01955 0.000001000.00000 44 A28 0.07308 -0.15259 0.000001000.00000 45 A29 -0.00012 -0.02887 0.000001000.00000 46 A30 -0.01668 0.00402 0.000001000.00000 47 D1 0.04798 0.08025 0.000001000.00000 48 D2 0.05303 0.09311 0.000001000.00000 49 D3 -0.01184 -0.06104 0.000001000.00000 50 D4 -0.00679 -0.04818 0.000001000.00000 51 D5 0.07961 0.17795 0.000001000.00000 52 D6 0.06902 0.20469 0.000001000.00000 53 D7 -0.00278 -0.01409 0.000001000.00000 54 D8 0.07482 0.16213 0.000001000.00000 55 D9 0.06423 0.18887 0.000001000.00000 56 D10 -0.00757 -0.02991 0.000001000.00000 57 D11 0.00371 0.20919 0.000001000.00000 58 D12 0.04018 0.09598 0.000001000.00000 59 D13 0.09043 0.11503 0.000001000.00000 60 D14 -0.08490 0.20238 0.000001000.00000 61 D15 -0.04842 0.08918 0.000001000.00000 62 D16 0.00182 0.10823 0.000001000.00000 63 D17 -0.03628 0.13130 0.000001000.00000 64 D18 0.00020 0.01809 0.000001000.00000 65 D19 0.05044 0.03715 0.000001000.00000 66 D20 -0.07981 0.21285 0.000001000.00000 67 D21 -0.07493 0.17645 0.000001000.00000 68 D22 0.00261 0.01948 0.000001000.00000 69 D23 0.00749 -0.01692 0.000001000.00000 70 D24 -0.06688 0.16714 0.000001000.00000 71 D25 -0.06200 0.13074 0.000001000.00000 72 D26 0.01232 -0.05546 0.000001000.00000 73 D27 -0.04857 0.14944 0.000001000.00000 74 D28 0.00716 -0.01845 0.000001000.00000 75 D29 -0.05374 0.18645 0.000001000.00000 76 D30 0.06684 0.13838 0.000001000.00000 77 D31 0.07189 0.15124 0.000001000.00000 78 D32 -0.00043 0.30397 0.000001000.00000 79 D33 0.04232 0.23978 0.000001000.00000 80 D34 0.09107 0.23073 0.000001000.00000 81 D35 -0.08794 0.16787 0.000001000.00000 82 D36 -0.04518 0.10368 0.000001000.00000 83 D37 0.00356 0.09464 0.000001000.00000 84 D38 -0.04087 0.19305 0.000001000.00000 85 D39 0.00188 0.12886 0.000001000.00000 86 D40 0.05063 0.11982 0.000001000.00000 87 D41 -0.06520 0.11107 0.000001000.00000 88 D42 -0.07037 0.14807 0.000001000.00000 RFO step: Lambda0=8.448394633D-04 Lambda=-2.82834980D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.349 Iteration 1 RMS(Cart)= 0.03752003 RMS(Int)= 0.00054556 Iteration 2 RMS(Cart)= 0.00060939 RMS(Int)= 0.00011726 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00011726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61851 0.00497 0.00000 -0.00038 -0.00033 2.61818 R2 2.03252 -0.00115 0.00000 -0.00142 -0.00142 2.03111 R3 2.02676 -0.00148 0.00000 -0.00046 -0.00046 2.02629 R4 2.60251 -0.00486 0.00000 0.00025 0.00028 2.60280 R5 2.03747 -0.00115 0.00000 -0.00042 -0.00042 2.03704 R6 6.13180 -0.00346 0.00000 -0.02763 -0.02751 6.10429 R7 2.03251 -0.00141 0.00000 -0.00154 -0.00154 2.03097 R8 2.02947 -0.00143 0.00000 -0.00046 -0.00046 2.02901 R9 2.62343 0.00151 0.00000 -0.00438 -0.00434 2.61909 R10 2.02843 -0.00153 0.00000 -0.00051 -0.00051 2.02792 R11 2.03353 -0.00136 0.00000 -0.00158 -0.00158 2.03194 R12 2.59831 0.00127 0.00000 0.00411 0.00416 2.60247 R13 2.03745 -0.00119 0.00000 -0.00037 -0.00037 2.03709 R14 2.02842 -0.00131 0.00000 -0.00039 -0.00039 2.02804 R15 2.03116 -0.00127 0.00000 -0.00152 -0.00152 2.02963 R16 6.81194 -0.02421 0.00000 -0.20095 -0.20113 6.61081 A1 2.04092 0.00040 0.00000 0.00624 0.00631 2.04723 A2 2.15924 -0.00273 0.00000 -0.01366 -0.01383 2.14541 A3 2.03402 0.00168 0.00000 0.00171 0.00165 2.03567 A4 2.20024 -0.00042 0.00000 -0.01388 -0.01401 2.18623 A5 2.03231 -0.00059 0.00000 0.00260 0.00245 2.03477 A6 2.03848 0.00053 0.00000 0.00646 0.00623 2.04471 A7 0.98051 -0.00377 0.00000 0.00004 0.00014 0.98065 A8 2.09073 0.00369 0.00000 0.00441 0.00426 2.09499 A9 2.12906 -0.00400 0.00000 -0.01288 -0.01286 2.11620 A10 2.40386 0.00262 0.00000 0.01475 0.01459 2.41845 A11 1.65178 -0.00291 0.00000 -0.00663 -0.00659 1.64520 A12 2.00175 0.00119 0.00000 0.00233 0.00227 2.00402 A13 0.97425 0.00098 0.00000 -0.00047 -0.00024 0.97401 A14 1.69653 -0.00218 0.00000 -0.01282 -0.01290 1.68364 A15 2.38782 0.00072 0.00000 0.01522 0.01513 2.40295 A16 2.14162 -0.00291 0.00000 -0.01256 -0.01258 2.12904 A17 2.05275 0.00105 0.00000 0.00807 0.00790 2.06065 A18 2.01057 0.00146 0.00000 0.00177 0.00186 2.01243 A19 2.19689 0.00010 0.00000 -0.01474 -0.01487 2.18202 A20 2.03538 -0.00028 0.00000 0.00545 0.00522 2.04060 A21 2.03876 -0.00025 0.00000 0.00411 0.00389 2.04266 A22 2.13530 -0.00389 0.00000 -0.01200 -0.01223 2.12307 A23 2.08946 0.00322 0.00000 0.00227 0.00221 2.09167 A24 2.02451 0.00103 0.00000 0.00230 0.00217 2.02668 A25 0.89453 0.00361 0.00000 0.01864 0.01859 0.91312 A26 2.38554 -0.00094 0.00000 0.00375 0.00369 2.38923 A27 1.69649 -0.00203 0.00000 -0.00968 -0.00958 1.68691 A28 0.89250 -0.00176 0.00000 0.02505 0.02493 0.91742 A29 1.66115 -0.00209 0.00000 -0.00966 -0.00936 1.65179 A30 2.39088 0.00086 0.00000 0.00509 0.00496 2.39584 D1 -3.00663 -0.00422 0.00000 -0.04498 -0.04497 -3.05160 D2 0.30807 -0.00087 0.00000 -0.01174 -0.01177 0.29630 D3 -0.20839 -0.00605 0.00000 -0.06371 -0.06367 -0.27206 D4 3.10631 -0.00271 0.00000 -0.03047 -0.03047 3.07584 D5 -1.03439 0.00799 0.00000 0.05219 0.05202 -0.98237 D6 2.97984 0.00695 0.00000 0.03596 0.03589 3.01573 D7 0.22793 0.00401 0.00000 0.05399 0.05395 0.28188 D8 1.93356 0.00454 0.00000 0.01850 0.01831 1.95187 D9 -0.33540 0.00350 0.00000 0.00227 0.00218 -0.33322 D10 -3.08731 0.00055 0.00000 0.02031 0.02024 -3.06707 D11 -3.08716 -0.00005 0.00000 -0.01346 -0.01342 -3.10058 D12 -0.90682 -0.00240 0.00000 -0.01954 -0.01950 -0.92632 D13 1.52988 -0.00226 0.00000 -0.01685 -0.01695 1.51293 D14 -1.36376 0.00060 0.00000 -0.01400 -0.01392 -1.37768 D15 0.81657 -0.00175 0.00000 -0.02007 -0.02000 0.79657 D16 -3.02991 -0.00161 0.00000 -0.01739 -0.01745 -3.04736 D17 0.99995 0.00132 0.00000 -0.00227 -0.00218 0.99777 D18 -3.10289 -0.00102 0.00000 -0.00834 -0.00826 -3.11116 D19 -0.66620 -0.00089 0.00000 -0.00566 -0.00571 -0.67191 D20 1.09290 -0.00535 0.00000 -0.07125 -0.07118 1.02171 D21 -1.87569 -0.00225 0.00000 -0.03532 -0.03527 -1.91096 D22 -0.21912 -0.00551 0.00000 -0.06292 -0.06300 -0.28212 D23 3.09549 -0.00240 0.00000 -0.02699 -0.02709 3.06840 D24 -2.92577 -0.00483 0.00000 -0.05644 -0.05633 -2.98210 D25 0.38884 -0.00173 0.00000 -0.02051 -0.02042 0.36841 D26 0.21729 0.00392 0.00000 0.05996 0.05979 0.27708 D27 3.07084 0.00562 0.00000 0.02953 0.02947 3.10031 D28 -3.09761 0.00081 0.00000 0.02408 0.02396 -3.07366 D29 -0.24406 0.00251 0.00000 -0.00635 -0.00637 -0.25042 D30 1.01307 -0.00274 0.00000 -0.04580 -0.04610 0.96697 D31 -1.95541 0.00061 0.00000 -0.01256 -0.01291 -1.96833 D32 -3.06962 0.00002 0.00000 -0.01941 -0.01937 -3.08899 D33 0.97798 0.00251 0.00000 0.00095 0.00100 0.97898 D34 -1.42927 0.00288 0.00000 0.00609 0.00609 -1.42318 D35 1.64719 -0.00525 0.00000 -0.04662 -0.04659 1.60060 D36 -0.58839 -0.00276 0.00000 -0.02627 -0.02622 -0.61462 D37 -2.99565 -0.00239 0.00000 -0.02112 -0.02113 -3.01677 D38 -0.83523 -0.00353 0.00000 -0.03784 -0.03781 -0.87304 D39 -3.07081 -0.00104 0.00000 -0.01749 -0.01745 -3.08826 D40 0.80512 -0.00067 0.00000 -0.01234 -0.01235 0.79277 D41 -0.97113 0.00472 0.00000 0.03702 0.03720 -0.93393 D42 1.99716 0.00161 0.00000 0.00114 0.00136 1.99852 Item Value Threshold Converged? Maximum Force 0.024208 0.000450 NO RMS Force 0.003854 0.000300 NO Maximum Displacement 0.117172 0.001800 NO RMS Displacement 0.037677 0.001200 NO Predicted change in Energy=-9.132998D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507966 -0.568605 1.085163 2 6 0 0.432346 0.374000 2.097751 3 6 0 1.511711 0.971861 2.709799 4 6 0 1.068787 -2.224745 2.568154 5 6 0 2.126952 -1.613241 3.221787 6 6 0 2.002280 -0.700507 4.245490 7 1 0 -0.416376 -0.889310 0.640227 8 1 0 -0.532368 0.510095 2.559048 9 1 0 3.102796 -1.719621 2.776307 10 1 0 1.080979 -0.578910 4.782295 11 1 0 2.881437 -0.305729 4.719604 12 1 0 1.400881 -0.744421 0.518108 13 1 0 1.357971 1.776590 3.405394 14 1 0 2.491010 0.936265 2.270995 15 1 0 0.075206 -2.227145 2.973607 16 1 0 1.290093 -3.028725 1.889316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385481 0.000000 3 C 2.453564 1.377341 0.000000 4 C 2.292723 2.716581 3.230253 0.000000 5 C 2.877072 2.843286 2.706179 1.385961 0.000000 6 C 3.498290 2.869153 2.322890 2.451156 1.377169 7 H 1.074816 2.107287 3.385942 2.775968 3.695544 8 H 2.101957 1.077957 2.101003 3.169089 3.466952 9 H 3.304232 3.460490 3.127307 2.106103 1.077980 10 H 3.741288 2.921565 2.624054 2.758867 2.144548 11 H 4.348751 3.651602 2.747309 3.405446 2.126568 12 H 1.072269 2.164301 2.785932 2.550359 2.931196 13 H 3.406745 2.129312 1.074745 4.098204 3.480803 14 H 2.757407 2.141087 1.073705 3.478938 2.745273 15 H 2.550344 2.767784 3.516643 1.073127 2.155954 16 H 2.703808 3.515354 4.089865 1.075259 2.116462 6 7 8 9 10 6 C 0.000000 7 H 4.345511 0.000000 8 H 3.276291 2.377744 0.000000 9 H 2.099578 4.199622 4.270041 0.000000 10 H 1.073192 4.415332 2.954936 3.068054 0.000000 11 H 1.074035 5.278017 4.121606 2.413399 1.822144 12 H 3.775842 1.827110 3.078425 2.991152 4.279372 13 H 2.693864 4.231014 2.427693 3.957733 2.742437 14 H 2.610844 3.800661 3.066825 2.771886 3.254316 15 H 2.768018 2.734249 2.834341 3.076168 2.645679 16 H 3.388122 3.008215 4.036478 2.405494 3.796664 11 12 13 14 15 11 H 0.000000 12 H 4.476279 0.000000 13 H 2.895539 3.833244 0.000000 14 H 2.773206 2.661899 1.810188 0.000000 15 H 3.822994 3.159962 4.226325 4.041898 0.000000 16 H 4.237643 2.666558 5.039261 4.160413 1.814984 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.561778 0.752223 -0.220782 2 6 0 1.292681 -0.488615 0.333714 3 6 0 0.566772 -1.489934 -0.272490 4 6 0 -0.559851 1.495588 0.229420 5 6 0 -1.298969 0.469203 -0.337260 6 6 0 -1.564654 -0.739850 0.266227 7 1 0 2.212916 1.407119 0.329089 8 1 0 1.512758 -0.606342 1.382378 9 1 0 -1.522722 0.551763 -1.388525 10 1 0 -1.428394 -0.884706 1.320831 11 1 0 -2.180151 -1.463494 -0.234827 12 1 0 1.437373 0.963448 -1.264654 13 1 0 0.505670 -2.461406 0.183126 14 1 0 0.368642 -1.473672 -1.327631 15 1 0 -0.347436 1.529738 1.280759 16 1 0 -0.545205 2.445863 -0.273515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5214986 3.5368347 2.2818101 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9818380586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.601070178 A.U. after 12 cycles Convg = 0.9016D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005278709 -0.011151344 0.026066970 2 6 0.002236387 0.013765192 -0.007298664 3 6 -0.001961635 -0.006369698 0.007558939 4 6 0.000143312 0.008749035 -0.010843090 5 6 -0.000878849 -0.011384651 0.008448630 6 6 -0.004503938 0.008600643 -0.022980075 7 1 0.002841934 -0.006979229 0.000643900 8 1 -0.000107969 0.004162232 -0.003800531 9 1 0.000028022 -0.004137065 0.003645204 10 1 0.000903725 -0.002924330 0.000016490 11 1 -0.001121863 0.002643615 -0.001523932 12 1 -0.000883806 0.006737487 -0.001451681 13 1 -0.000395771 -0.002713863 0.001912599 14 1 -0.002211903 0.000537970 -0.002237764 15 1 0.003204535 -0.002377650 0.004881011 16 1 -0.002570889 0.002841655 -0.003038008 ------------------------------------------------------------------- Cartesian Forces: Max 0.026066970 RMS 0.007176192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019899685 RMS 0.003155281 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- 0.02055 0.00945 0.01204 -0.03158 0.02123 Eigenvalues --- 0.02212 0.02370 0.02380 0.02494 0.02550 Eigenvalues --- 0.03121 0.03221 0.03500 0.04001 0.06679 Eigenvalues --- 0.06768 0.09213 0.09711 0.10030 0.11863 Eigenvalues --- 0.12077 0.12527 0.13105 0.13876 0.15706 Eigenvalues --- 0.15739 0.18363 0.22872 0.34397 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34442 0.34443 Eigenvalues --- 0.34522 0.34597 0.34772 0.43262 0.46599 Eigenvalues --- 0.49075 0.495341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00015 0.00140 0.00018 0.00837 -0.00120 R6 R7 R8 R9 R10 1 0.70312 0.00170 -0.00152 -0.00197 -0.00027 R11 R12 R13 R14 R15 1 0.00098 0.00875 -0.00130 -0.00092 0.00208 R16 A1 A2 A3 A4 1 -0.32392 0.04861 -0.01010 -0.03489 0.00940 A5 A6 A7 A8 A9 1 -0.01567 0.00020 -0.05923 -0.00766 0.00228 A10 A11 A12 A13 A14 1 0.00619 0.02576 0.00978 -0.02888 -0.04076 A15 A16 A17 A18 A19 1 -0.04897 0.02905 0.08456 -0.02980 0.00632 A20 A21 A22 A23 A24 1 -0.00318 -0.01105 -0.04608 -0.02753 0.00589 A25 A26 A27 A28 A29 1 0.08488 -0.04413 -0.00948 0.07498 0.05543 A30 D1 D2 D3 D4 1 0.01570 0.02662 0.06228 0.03170 0.06735 D5 D6 D7 D8 D9 1 0.04266 0.04310 0.02829 0.00514 0.00558 D10 D11 D12 D13 D14 1 -0.00922 0.05375 0.13016 -0.07906 -0.02338 D15 D16 D17 D18 D19 1 0.05303 -0.15619 0.04806 0.12447 -0.08475 D20 D21 D22 D23 D24 1 -0.01601 0.03100 0.09332 0.14034 -0.11599 D25 D26 D27 D28 D29 1 -0.06898 0.16271 -0.08714 0.11650 -0.13335 D30 D31 D32 D33 D34 1 0.10793 0.14358 0.03899 0.18622 0.06009 D35 D36 D37 D38 D39 1 -0.16313 -0.01591 -0.14203 -0.00312 0.14410 D40 D41 D42 1 0.01798 -0.04395 -0.09016 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.7700 Tangent TS vect // Eig F Eigenval 1 R1 0.03284 0.00015 0.00576 0.02055 2 R2 0.00125 0.00140 -0.00030 0.00945 3 R3 0.00070 0.00018 -0.02426 0.01204 4 R4 -0.03567 0.00837 0.00211 -0.03158 5 R5 -0.00040 -0.00120 -0.00341 0.02123 6 R6 0.64240 0.70312 -0.00084 0.02212 7 R7 -0.00231 0.00170 -0.00370 0.02370 8 R8 -0.00187 -0.00152 0.00099 0.02380 9 R9 -0.03395 -0.00197 -0.00443 0.02494 10 R10 -0.00188 -0.00027 -0.00372 0.02550 11 R11 -0.00229 0.00098 0.00202 0.03121 12 R12 0.03465 0.00875 -0.00816 0.03221 13 R13 -0.00040 -0.00130 0.00167 0.03500 14 R14 0.00073 -0.00092 -0.00198 0.04001 15 R15 0.00123 0.00208 0.00293 0.06679 16 R16 -0.66423 -0.32392 -0.00474 0.06768 17 A1 0.00082 0.04861 -0.00072 0.09213 18 A2 -0.00531 -0.01010 -0.00179 0.09711 19 A3 -0.01377 -0.03489 -0.00186 0.10030 20 A4 0.00545 0.00940 -0.00106 0.11863 21 A5 -0.00014 -0.01567 0.00100 0.12077 22 A6 -0.00595 0.00020 0.00149 0.12527 23 A7 -0.08058 -0.05923 -0.00477 0.13105 24 A8 0.00371 -0.00766 0.00008 0.13876 25 A9 0.00440 0.00228 -0.00019 0.15706 26 A10 0.02125 0.00619 0.00034 0.15739 27 A11 -0.00478 0.02576 -0.00329 0.18363 28 A12 0.01505 0.00978 0.00234 0.22872 29 A13 -0.08068 -0.02888 -0.00169 0.34397 30 A14 -0.00542 -0.04076 0.00010 0.34436 31 A15 0.01956 -0.04897 -0.00005 0.34436 32 A16 0.00531 0.02905 -0.00006 0.34437 33 A17 0.00476 0.08456 -0.00003 0.34441 34 A18 0.01481 -0.02980 0.00012 0.34442 35 A19 0.00097 0.00632 -0.00009 0.34443 36 A20 -0.00387 -0.00318 0.00081 0.34522 37 A21 0.00217 -0.01105 -0.00004 0.34597 38 A22 -0.00486 -0.04608 -0.00260 0.34772 39 A23 0.00308 -0.02753 0.00219 0.43262 40 A24 -0.01431 0.00589 0.00304 0.46599 41 A25 0.07181 0.08488 -0.00047 0.49075 42 A26 -0.01433 -0.04413 0.00240 0.49534 43 A27 0.00221 -0.00948 0.000001000.00000 44 A28 0.07340 0.07498 0.000001000.00000 45 A29 0.00089 0.05543 0.000001000.00000 46 A30 -0.01661 0.01570 0.000001000.00000 47 D1 0.04913 0.02662 0.000001000.00000 48 D2 0.05367 0.06228 0.000001000.00000 49 D3 -0.01166 0.03170 0.000001000.00000 50 D4 -0.00712 0.06735 0.000001000.00000 51 D5 0.07633 0.04266 0.000001000.00000 52 D6 0.06676 0.04310 0.000001000.00000 53 D7 -0.00302 0.02829 0.000001000.00000 54 D8 0.07240 0.00514 0.000001000.00000 55 D9 0.06283 0.00558 0.000001000.00000 56 D10 -0.00695 -0.00922 0.000001000.00000 57 D11 0.00257 0.05375 0.000001000.00000 58 D12 0.03995 0.13016 0.000001000.00000 59 D13 0.08981 -0.07906 0.000001000.00000 60 D14 -0.08632 -0.02338 0.000001000.00000 61 D15 -0.04894 0.05303 0.000001000.00000 62 D16 0.00092 -0.15619 0.000001000.00000 63 D17 -0.03735 0.04806 0.000001000.00000 64 D18 0.00003 0.12447 0.000001000.00000 65 D19 0.04989 -0.08475 0.000001000.00000 66 D20 -0.07710 -0.01601 0.000001000.00000 67 D21 -0.07310 0.03100 0.000001000.00000 68 D22 0.00273 0.09332 0.000001000.00000 69 D23 0.00673 0.14034 0.000001000.00000 70 D24 -0.06509 -0.11599 0.000001000.00000 71 D25 -0.06110 -0.06898 0.000001000.00000 72 D26 0.01180 0.16271 0.000001000.00000 73 D27 -0.05036 -0.08714 0.000001000.00000 74 D28 0.00715 0.11650 0.000001000.00000 75 D29 -0.05502 -0.13335 0.000001000.00000 76 D30 0.06564 0.10793 0.000001000.00000 77 D31 0.07018 0.14358 0.000001000.00000 78 D32 -0.00059 0.03899 0.000001000.00000 79 D33 0.04153 0.18622 0.000001000.00000 80 D34 0.08992 0.06009 0.000001000.00000 81 D35 -0.08813 -0.16313 0.000001000.00000 82 D36 -0.04601 -0.01591 0.000001000.00000 83 D37 0.00238 -0.14203 0.000001000.00000 84 D38 -0.04088 -0.00312 0.000001000.00000 85 D39 0.00123 0.14410 0.000001000.00000 86 D40 0.04963 0.01798 0.000001000.00000 87 D41 -0.06417 -0.04395 0.000001000.00000 88 D42 -0.06883 -0.09016 0.000001000.00000 RFO step: Lambda0=2.205307025D-02 Lambda=-2.09500636D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.077 Iteration 1 RMS(Cart)= 0.03538008 RMS(Int)= 0.00217939 Iteration 2 RMS(Cart)= 0.00317291 RMS(Int)= 0.00028173 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00028172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61818 0.00336 0.00000 -0.00031 -0.00037 2.61781 R2 2.03111 -0.00063 0.00000 -0.00054 -0.00054 2.03057 R3 2.02629 -0.00107 0.00000 -0.00015 -0.00015 2.02615 R4 2.60280 -0.00221 0.00000 -0.00164 -0.00174 2.60106 R5 2.03704 -0.00100 0.00000 0.00015 0.00015 2.03719 R6 6.10429 -0.00288 0.00000 -0.22002 -0.22005 5.88425 R7 2.03097 -0.00074 0.00000 -0.00059 -0.00059 2.03038 R8 2.02901 -0.00112 0.00000 0.00031 0.00031 2.02932 R9 2.61909 0.00135 0.00000 -0.00015 -0.00024 2.61885 R10 2.02792 -0.00112 0.00000 -0.00002 -0.00002 2.02789 R11 2.03194 -0.00074 0.00000 -0.00040 -0.00040 2.03154 R12 2.60247 0.00138 0.00000 -0.00156 -0.00162 2.60086 R13 2.03709 -0.00107 0.00000 0.00016 0.00016 2.03725 R14 2.02804 -0.00110 0.00000 0.00009 0.00009 2.02813 R15 2.02963 -0.00062 0.00000 -0.00069 -0.00069 2.02894 R16 6.61081 -0.01990 0.00000 0.06013 0.06027 6.67108 A1 2.04723 0.00068 0.00000 -0.01297 -0.01261 2.03462 A2 2.14541 -0.00222 0.00000 -0.00009 -0.00022 2.14518 A3 2.03567 0.00078 0.00000 0.01011 0.00979 2.04546 A4 2.18623 -0.00147 0.00000 -0.00674 -0.00658 2.17965 A5 2.03477 0.00032 0.00000 0.00615 0.00607 2.04083 A6 2.04471 0.00061 0.00000 0.00116 0.00108 2.04579 A7 0.98065 -0.00223 0.00000 0.01950 0.01937 1.00002 A8 2.09499 0.00246 0.00000 0.00274 0.00277 2.09776 A9 2.11620 -0.00285 0.00000 -0.00333 -0.00332 2.11287 A10 2.41845 0.00191 0.00000 0.00082 0.00071 2.41916 A11 1.64520 -0.00201 0.00000 -0.00834 -0.00827 1.63692 A12 2.00402 0.00079 0.00000 -0.00296 -0.00301 2.00101 A13 0.97401 0.00072 0.00000 0.00892 0.00914 0.98316 A14 1.68364 -0.00145 0.00000 0.01061 0.01031 1.69394 A15 2.40295 0.00075 0.00000 0.01805 0.01788 2.42083 A16 2.12904 -0.00230 0.00000 -0.01170 -0.01237 2.11667 A17 2.06065 0.00096 0.00000 -0.02394 -0.02406 2.03659 A18 2.01243 0.00083 0.00000 0.00895 0.00749 2.01992 A19 2.18202 -0.00114 0.00000 -0.00602 -0.00637 2.17565 A20 2.04060 0.00035 0.00000 0.00250 0.00267 2.04327 A21 2.04266 0.00030 0.00000 0.00457 0.00472 2.04738 A22 2.12307 -0.00274 0.00000 0.01149 0.01059 2.13366 A23 2.09167 0.00225 0.00000 0.00871 0.00835 2.10002 A24 2.02668 0.00047 0.00000 -0.00212 -0.00287 2.02381 A25 0.91312 0.00286 0.00000 -0.02220 -0.02166 0.89145 A26 2.38923 -0.00033 0.00000 0.01490 0.01424 2.40347 A27 1.68691 -0.00132 0.00000 0.00179 0.00152 1.68844 A28 0.91742 -0.00052 0.00000 -0.01674 -0.01648 0.90094 A29 1.65179 -0.00142 0.00000 -0.01784 -0.01755 1.63423 A30 2.39584 0.00082 0.00000 -0.00323 -0.00335 2.39250 D1 -3.05160 -0.00359 0.00000 -0.01736 -0.01723 -3.06883 D2 0.29630 -0.00057 0.00000 -0.02096 -0.02082 0.27547 D3 -0.27206 -0.00579 0.00000 -0.02482 -0.02487 -0.29692 D4 3.07584 -0.00277 0.00000 -0.02842 -0.02846 3.04738 D5 -0.98237 0.00644 0.00000 -0.00279 -0.00267 -0.98504 D6 3.01573 0.00547 0.00000 -0.00634 -0.00636 3.00937 D7 0.28188 0.00415 0.00000 0.00445 0.00440 0.28628 D8 1.95187 0.00337 0.00000 0.00135 0.00146 1.95332 D9 -0.33322 0.00240 0.00000 -0.00219 -0.00223 -0.33545 D10 -3.06707 0.00108 0.00000 0.00859 0.00852 -3.05854 D11 -3.10058 -0.00003 0.00000 -0.01931 -0.01924 -3.11981 D12 -0.92632 -0.00206 0.00000 -0.04485 -0.04498 -0.97130 D13 1.51293 -0.00188 0.00000 0.01992 0.02023 1.53316 D14 -1.37768 0.00061 0.00000 0.00500 0.00497 -1.37271 D15 0.79657 -0.00143 0.00000 -0.02054 -0.02077 0.77580 D16 -3.04736 -0.00125 0.00000 0.04423 0.04444 -3.00292 D17 0.99777 0.00119 0.00000 -0.01408 -0.01405 0.98372 D18 -3.11116 -0.00085 0.00000 -0.03962 -0.03979 3.13223 D19 -0.67191 -0.00067 0.00000 0.02515 0.02541 -0.64649 D20 1.02171 -0.00477 0.00000 -0.00978 -0.00984 1.01187 D21 -1.91096 -0.00196 0.00000 -0.01644 -0.01645 -1.92741 D22 -0.28212 -0.00525 0.00000 -0.04303 -0.04273 -0.32484 D23 3.06840 -0.00244 0.00000 -0.04969 -0.04934 3.01906 D24 -2.98210 -0.00419 0.00000 0.02369 0.02324 -2.95886 D25 0.36841 -0.00138 0.00000 0.01704 0.01663 0.38505 D26 0.27708 0.00418 0.00000 -0.03514 -0.03530 0.24178 D27 3.10031 0.00422 0.00000 0.03150 0.03161 3.13192 D28 -3.07366 0.00138 0.00000 -0.02871 -0.02890 -3.10255 D29 -0.25042 0.00142 0.00000 0.03793 0.03801 -0.21242 D30 0.96697 -0.00287 0.00000 -0.04301 -0.04314 0.92382 D31 -1.96833 0.00016 0.00000 -0.04662 -0.04673 -2.01506 D32 -3.08899 -0.00003 0.00000 -0.01594 -0.01604 -3.10503 D33 0.97898 0.00215 0.00000 -0.05533 -0.05544 0.92354 D34 -1.42318 0.00254 0.00000 -0.01669 -0.01689 -1.44006 D35 1.60060 -0.00439 0.00000 0.03986 0.03998 1.64059 D36 -0.61462 -0.00222 0.00000 0.00047 0.00058 -0.61404 D37 -3.01677 -0.00183 0.00000 0.03911 0.03913 -2.97764 D38 -0.87304 -0.00307 0.00000 -0.00797 -0.00792 -0.88096 D39 -3.08826 -0.00090 0.00000 -0.04736 -0.04732 -3.13558 D40 0.79277 -0.00051 0.00000 -0.00871 -0.00877 0.78400 D41 -0.93393 0.00403 0.00000 0.02087 0.02091 -0.91302 D42 1.99852 0.00123 0.00000 0.02730 0.02731 2.02583 Item Value Threshold Converged? Maximum Force 0.019900 0.000450 NO RMS Force 0.003155 0.000300 NO Maximum Displacement 0.146045 0.001800 NO RMS Displacement 0.037705 0.001200 NO Predicted change in Energy= 9.848145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501956 -0.577125 1.062580 2 6 0 0.423264 0.343308 2.094868 3 6 0 1.505781 0.903735 2.734096 4 6 0 1.063511 -2.173493 2.558404 5 6 0 2.132179 -1.587298 3.217843 6 6 0 2.014938 -0.684773 4.250288 7 1 0 -0.427193 -0.876092 0.613225 8 1 0 -0.545596 0.492102 2.543569 9 1 0 3.107955 -1.709309 2.776032 10 1 0 1.089498 -0.526441 4.770224 11 1 0 2.892181 -0.279621 4.718327 12 1 0 1.396041 -0.739073 0.493388 13 1 0 1.362987 1.699475 3.441779 14 1 0 2.488155 0.858982 2.302665 15 1 0 0.082407 -2.190671 2.992818 16 1 0 1.293611 -2.985854 1.892937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385284 0.000000 3 C 2.448383 1.376421 0.000000 4 C 2.258589 2.638006 3.113809 0.000000 5 C 2.885002 2.812242 2.613740 1.385834 0.000000 6 C 3.530182 2.869880 2.254204 2.446216 1.376314 7 H 1.074532 2.098924 3.376725 2.772935 3.720247 8 H 2.105693 1.078036 2.100926 3.113655 3.456737 9 H 3.317979 3.447432 3.065407 2.107742 1.078064 10 H 3.754251 2.890996 2.522799 2.757826 2.149997 11 H 4.377919 3.655972 2.694366 3.405298 2.130511 12 H 1.072191 2.163928 2.780582 2.536223 2.946870 13 H 3.403656 2.129891 1.074433 3.983707 3.382999 14 H 2.746853 2.138428 1.073869 3.360196 2.636012 15 H 2.550563 2.709898 3.415887 1.073115 2.148549 16 H 2.667992 3.446970 3.985156 1.075045 2.101079 6 7 8 9 10 6 C 0.000000 7 H 4.385069 0.000000 8 H 3.294580 2.369009 0.000000 9 H 2.101854 4.227204 4.271848 0.000000 10 H 1.073239 4.438834 2.944309 3.074109 0.000000 11 H 1.073669 5.312804 4.140464 2.421379 1.820242 12 H 3.807923 1.832299 3.080420 3.013714 4.293077 13 H 2.600647 4.223625 2.430478 3.886893 2.606581 14 H 2.529891 3.789979 3.065335 2.684091 3.156658 15 H 2.753840 2.765912 2.791681 3.071261 2.634970 16 H 3.372297 3.008309 3.987754 2.387733 3.790667 11 12 13 14 15 11 H 0.000000 12 H 4.505512 0.000000 13 H 2.807994 3.826306 0.000000 14 H 2.700941 2.649523 1.808318 0.000000 15 H 3.811080 3.174889 4.120035 3.945164 0.000000 16 H 4.226341 2.649010 4.935183 4.046922 1.819084 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.676703 0.514308 0.229942 2 6 0 -1.198489 -0.661284 -0.325311 3 6 0 -0.286295 -1.500507 0.273138 4 6 0 0.291065 1.514572 -0.248164 5 6 0 1.203549 0.646302 0.329778 6 6 0 1.666545 -0.508274 -0.259143 7 1 0 -2.438550 1.032153 -0.323271 8 1 0 -1.419260 -0.834852 -1.366125 9 1 0 1.425144 0.791682 1.374757 10 1 0 1.521990 -0.717029 -1.301912 11 1 0 2.381925 -1.126832 0.249169 12 1 0 -1.586492 0.744713 1.273192 13 1 0 -0.057698 -2.453034 -0.168271 14 1 0 -0.076976 -1.432150 1.324188 15 1 0 0.103968 1.503844 -1.304789 16 1 0 0.147914 2.460798 0.241618 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6673461 3.5721213 2.3315305 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5851150337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.599135151 A.U. after 15 cycles Convg = 0.2073D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004519083 -0.008875693 0.029801121 2 6 0.001528847 0.018518326 -0.008070437 3 6 0.001401256 0.000768702 0.007505657 4 6 0.003715009 -0.000020199 -0.009165407 5 6 -0.000555358 -0.016695882 0.010212707 6 6 -0.007634268 0.013038603 -0.025696353 7 1 0.003271326 -0.008610505 -0.000401368 8 1 0.000124261 0.003124166 -0.003619379 9 1 -0.000245013 -0.003334762 0.003591127 10 1 0.001434458 -0.006798808 0.001853022 11 1 -0.000453184 0.001578331 -0.001070169 12 1 -0.001164465 0.005936339 -0.001203010 13 1 -0.000921540 -0.001087118 0.000649961 14 1 -0.002846133 0.002644713 -0.003319009 15 1 0.002442249 -0.001967165 0.002617955 16 1 -0.004616528 0.001780953 -0.003686418 ------------------------------------------------------------------- Cartesian Forces: Max 0.029801121 RMS 0.008081915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019559361 RMS 0.003511239 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.03068 0.00216 0.00936 0.01939 0.02099 Eigenvalues --- 0.02269 0.02378 0.02406 0.02543 0.02880 Eigenvalues --- 0.03095 0.03472 0.03998 0.04725 0.06717 Eigenvalues --- 0.07011 0.09380 0.10138 0.10395 0.11868 Eigenvalues --- 0.12211 0.12522 0.13196 0.13971 0.15718 Eigenvalues --- 0.15762 0.18387 0.23417 0.34409 0.34436 Eigenvalues --- 0.34437 0.34438 0.34441 0.34442 0.34444 Eigenvalues --- 0.34522 0.34597 0.34773 0.43131 0.46574 Eigenvalues --- 0.49076 0.495581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05177 -0.00493 0.00284 -0.08327 0.00692 R6 R7 R8 R9 R10 1 -0.09870 -0.00750 0.00555 0.05927 0.00341 R11 R12 R13 R14 R15 1 -0.00633 -0.05185 0.00614 0.00661 -0.00720 R16 A1 A2 A3 A4 1 -0.01195 -0.05038 -0.01711 0.02326 -0.01630 A5 A6 A7 A8 A9 1 -0.00895 0.02286 -0.10771 0.07525 -0.01647 A10 A11 A12 A13 A14 1 0.01574 -0.08135 0.01940 0.10029 0.05501 A15 A16 A17 A18 A19 1 -0.05529 -0.03614 -0.03899 0.00638 0.00069 A20 A21 A22 A23 A24 1 0.00593 -0.00045 -0.02949 0.05155 0.02574 A25 A26 A27 A28 A29 1 0.13341 -0.06262 0.02192 -0.16120 -0.03528 A30 D1 D2 D3 D4 1 0.00451 0.07498 0.08642 -0.05627 -0.04483 D5 D6 D7 D8 D9 1 0.17672 0.20643 -0.01624 0.16189 0.19160 D10 D11 D12 D13 D14 1 -0.03107 0.19813 0.08544 0.11812 0.19798 D15 D16 D17 D18 D19 1 0.08529 0.11797 0.11917 0.00649 0.03916 D20 D21 D22 D23 D24 1 0.20833 0.17183 0.02089 -0.01561 0.16622 D25 D26 D27 D28 D29 1 0.12971 -0.07132 0.16244 -0.03406 0.19970 D30 D31 D32 D33 D34 1 0.12920 0.14064 0.30409 0.22015 0.22263 D35 D36 D37 D38 D39 1 0.18699 0.10305 0.10553 0.19777 0.11383 D40 D41 D42 1 0.11631 0.12058 0.15784 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03306 0.05177 0.00329 -0.03068 2 R2 0.00097 -0.00493 -0.02171 0.00216 3 R3 0.00039 0.00284 -0.00385 0.00936 4 R4 -0.03538 -0.08327 -0.00745 0.01939 5 R5 -0.00061 0.00692 -0.00476 0.02099 6 R6 0.63434 -0.09870 -0.00751 0.02269 7 R7 -0.00262 -0.00750 -0.00077 0.02378 8 R8 -0.00216 0.00555 -0.00583 0.02406 9 R9 -0.03474 0.05927 -0.00552 0.02543 10 R10 -0.00220 0.00341 -0.01410 0.02880 11 R11 -0.00259 -0.00633 -0.00100 0.03095 12 R12 0.03386 -0.05185 0.00233 0.03472 13 R13 -0.00061 0.00614 -0.00174 0.03998 14 R14 0.00044 0.00661 0.00904 0.04725 15 R15 0.00093 -0.00720 0.00188 0.06717 16 R16 -0.67137 -0.01195 -0.00065 0.07011 17 A1 0.00034 -0.05038 -0.00301 0.09380 18 A2 -0.00549 -0.01711 0.00244 0.10138 19 A3 -0.01303 0.02326 0.00179 0.10395 20 A4 0.00604 -0.01630 -0.00019 0.11868 21 A5 -0.00069 -0.00895 0.00105 0.12211 22 A6 -0.00636 0.02286 0.00129 0.12522 23 A7 -0.08217 -0.10771 -0.00450 0.13196 24 A8 0.00514 0.07525 -0.00008 0.13971 25 A9 0.00364 -0.01647 -0.00005 0.15718 26 A10 0.02320 0.01574 -0.00069 0.15762 27 A11 -0.00620 -0.08135 -0.00362 0.18387 28 A12 0.01552 0.01940 -0.00398 0.23417 29 A13 -0.08230 0.10029 -0.00078 0.34409 30 A14 -0.00782 0.05501 -0.00003 0.34436 31 A15 0.01954 -0.05529 0.00003 0.34437 32 A16 0.00610 -0.03614 0.00008 0.34438 33 A17 0.00799 -0.03899 0.00008 0.34441 34 A18 0.01503 0.00638 -0.00001 0.34442 35 A19 0.00337 0.00069 0.00004 0.34444 36 A20 -0.00511 0.00593 0.00091 0.34522 37 A21 0.00068 -0.00045 -0.00010 0.34597 38 A22 -0.00306 -0.02949 -0.00286 0.34773 39 A23 0.00567 0.05155 -0.00001 0.43131 40 A24 -0.01443 0.02574 0.00353 0.46574 41 A25 0.06829 0.13341 -0.00082 0.49076 42 A26 -0.01201 -0.06262 0.00091 0.49558 43 A27 0.00235 0.02192 0.000001000.00000 44 A28 0.07050 -0.16120 0.000001000.00000 45 A29 -0.00182 -0.03528 0.000001000.00000 46 A30 -0.01589 0.00451 0.000001000.00000 47 D1 0.04407 0.07498 0.000001000.00000 48 D2 0.05086 0.08642 0.000001000.00000 49 D3 -0.01437 -0.05627 0.000001000.00000 50 D4 -0.00758 -0.04483 0.000001000.00000 51 D5 0.07998 0.17672 0.000001000.00000 52 D6 0.07114 0.20643 0.000001000.00000 53 D7 -0.00021 -0.01624 0.000001000.00000 54 D8 0.07377 0.16189 0.000001000.00000 55 D9 0.06493 0.19160 0.000001000.00000 56 D10 -0.00642 -0.03107 0.000001000.00000 57 D11 0.00159 0.19813 0.000001000.00000 58 D12 0.03830 0.08544 0.000001000.00000 59 D13 0.09088 0.11812 0.000001000.00000 60 D14 -0.08604 0.19798 0.000001000.00000 61 D15 -0.04933 0.08529 0.000001000.00000 62 D16 0.00326 0.11797 0.000001000.00000 63 D17 -0.03766 0.11917 0.000001000.00000 64 D18 -0.00095 0.00649 0.000001000.00000 65 D19 0.05164 0.03916 0.000001000.00000 66 D20 -0.08188 0.20833 0.000001000.00000 67 D21 -0.07555 0.17183 0.000001000.00000 68 D22 -0.00113 0.02089 0.000001000.00000 69 D23 0.00521 -0.01561 0.000001000.00000 70 D24 -0.06778 0.16622 0.000001000.00000 71 D25 -0.06145 0.12971 0.000001000.00000 72 D26 0.01345 -0.07132 0.000001000.00000 73 D27 -0.04539 0.16244 0.000001000.00000 74 D28 0.00649 -0.03406 0.000001000.00000 75 D29 -0.05235 0.19970 0.000001000.00000 76 D30 0.06264 0.12920 0.000001000.00000 77 D31 0.06944 0.14064 0.000001000.00000 78 D32 0.00031 0.30409 0.000001000.00000 79 D33 0.04254 0.22015 0.000001000.00000 80 D34 0.09141 0.22263 0.000001000.00000 81 D35 -0.08736 0.18699 0.000001000.00000 82 D36 -0.04512 0.10305 0.000001000.00000 83 D37 0.00375 0.10553 0.000001000.00000 84 D38 -0.04144 0.19777 0.000001000.00000 85 D39 0.00079 0.11383 0.000001000.00000 86 D40 0.04967 0.11631 0.000001000.00000 87 D41 -0.06036 0.12058 0.000001000.00000 88 D42 -0.06731 0.15784 0.000001000.00000 RFO step: Lambda0=3.483045941D-04 Lambda=-2.64072406D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.03031759 RMS(Int)= 0.00066724 Iteration 2 RMS(Cart)= 0.00091208 RMS(Int)= 0.00021240 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00021240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61781 0.00199 0.00000 -0.00098 -0.00078 2.61703 R2 2.03057 -0.00027 0.00000 -0.00012 -0.00012 2.03045 R3 2.02615 -0.00123 0.00000 -0.00074 -0.00074 2.02541 R4 2.60106 -0.00260 0.00000 0.00220 0.00237 2.60343 R5 2.03719 -0.00119 0.00000 -0.00125 -0.00125 2.03595 R6 5.88425 0.00932 0.00000 0.02826 0.02824 5.91249 R7 2.03038 -0.00025 0.00000 0.00016 0.00016 2.03055 R8 2.02932 -0.00138 0.00000 -0.00116 -0.00116 2.02815 R9 2.61885 -0.00038 0.00000 -0.00332 -0.00314 2.61570 R10 2.02789 -0.00114 0.00000 -0.00060 -0.00060 2.02729 R11 2.03154 -0.00005 0.00000 0.00032 0.00032 2.03186 R12 2.60086 0.00180 0.00000 0.00485 0.00506 2.60591 R13 2.03725 -0.00132 0.00000 -0.00146 -0.00146 2.03578 R14 2.02813 -0.00134 0.00000 -0.00125 -0.00125 2.02688 R15 2.02894 -0.00024 0.00000 0.00010 0.00010 2.02904 R16 6.67108 -0.01956 0.00000 -0.16825 -0.16854 6.50254 A1 2.03462 -0.00027 0.00000 0.00718 0.00714 2.04176 A2 2.14518 -0.00204 0.00000 -0.01745 -0.01802 2.12716 A3 2.04546 0.00098 0.00000 -0.00255 -0.00271 2.04274 A4 2.17965 -0.00317 0.00000 -0.02036 -0.02023 2.15942 A5 2.04083 0.00037 0.00000 0.00476 0.00447 2.04530 A6 2.04579 0.00224 0.00000 0.00992 0.00957 2.05535 A7 1.00002 -0.00143 0.00000 0.00553 0.00587 1.00589 A8 2.09776 0.00155 0.00000 0.00107 0.00070 2.09846 A9 2.11287 -0.00223 0.00000 -0.01274 -0.01285 2.10002 A10 2.41916 0.00309 0.00000 0.01930 0.01913 2.43829 A11 1.63692 -0.00171 0.00000 -0.00075 -0.00079 1.63613 A12 2.00101 0.00025 0.00000 -0.00200 -0.00223 1.99878 A13 0.98316 0.00289 0.00000 0.01066 0.01091 0.99406 A14 1.69394 -0.00222 0.00000 -0.00751 -0.00738 1.68657 A15 2.42083 0.00102 0.00000 0.01621 0.01597 2.43680 A16 2.11667 -0.00203 0.00000 -0.01688 -0.01694 2.09972 A17 2.03659 0.00078 0.00000 0.00782 0.00740 2.04400 A18 2.01992 0.00033 0.00000 -0.00385 -0.00386 2.01606 A19 2.17565 -0.00239 0.00000 -0.01878 -0.01876 2.15690 A20 2.04327 0.00122 0.00000 0.00814 0.00781 2.05107 A21 2.04738 0.00062 0.00000 0.00458 0.00432 2.05170 A22 2.13366 -0.00262 0.00000 -0.01141 -0.01201 2.12165 A23 2.10002 0.00108 0.00000 0.00117 0.00087 2.10089 A24 2.02381 0.00081 0.00000 -0.00011 -0.00032 2.02348 A25 0.89145 0.00616 0.00000 0.03189 0.03214 0.92359 A26 2.40347 -0.00094 0.00000 0.00216 0.00169 2.40515 A27 1.68844 -0.00194 0.00000 -0.00483 -0.00432 1.68412 A28 0.90094 0.00148 0.00000 0.03145 0.03169 0.93263 A29 1.63423 -0.00107 0.00000 -0.00362 -0.00326 1.63097 A30 2.39250 0.00079 0.00000 0.00534 0.00510 2.39759 D1 -3.06883 -0.00229 0.00000 -0.03926 -0.03901 -3.10784 D2 0.27547 0.00073 0.00000 -0.00693 -0.00681 0.26867 D3 -0.29692 -0.00613 0.00000 -0.07879 -0.07857 -0.37550 D4 3.04738 -0.00311 0.00000 -0.04647 -0.04636 3.00101 D5 -0.98504 0.00738 0.00000 0.05650 0.05638 -0.92866 D6 3.00937 0.00449 0.00000 0.03240 0.03234 3.04170 D7 0.28628 0.00562 0.00000 0.07092 0.07087 0.35715 D8 1.95332 0.00415 0.00000 0.02354 0.02344 1.97676 D9 -0.33545 0.00126 0.00000 -0.00056 -0.00061 -0.33606 D10 -3.05854 0.00240 0.00000 0.03797 0.03792 -3.02062 D11 -3.11981 0.00139 0.00000 -0.00087 -0.00083 -3.12065 D12 -0.97130 -0.00037 0.00000 -0.01941 -0.01950 -0.99080 D13 1.53316 -0.00245 0.00000 -0.01562 -0.01582 1.51734 D14 -1.37271 0.00096 0.00000 -0.00212 -0.00195 -1.37466 D15 0.77580 -0.00079 0.00000 -0.02066 -0.02062 0.75519 D16 -3.00292 -0.00288 0.00000 -0.01687 -0.01694 -3.01986 D17 0.98372 0.00238 0.00000 0.01646 0.01660 1.00032 D18 3.13223 0.00062 0.00000 -0.00209 -0.00206 3.13017 D19 -0.64649 -0.00146 0.00000 0.00170 0.00162 -0.64487 D20 1.01187 -0.00443 0.00000 -0.06317 -0.06302 0.94885 D21 -1.92741 -0.00130 0.00000 -0.02805 -0.02796 -1.95537 D22 -0.32484 -0.00519 0.00000 -0.07477 -0.07468 -0.39952 D23 3.01906 -0.00207 0.00000 -0.03964 -0.03963 2.97943 D24 -2.95886 -0.00334 0.00000 -0.04636 -0.04614 -3.00500 D25 0.38505 -0.00022 0.00000 -0.01124 -0.01109 0.37396 D26 0.24178 0.00673 0.00000 0.07851 0.07836 0.32015 D27 3.13192 0.00335 0.00000 0.02873 0.02856 -3.12271 D28 -3.10255 0.00366 0.00000 0.04368 0.04367 -3.05889 D29 -0.21242 0.00029 0.00000 -0.00610 -0.00614 -0.21855 D30 0.92382 -0.00098 0.00000 -0.03611 -0.03649 0.88734 D31 -2.01506 0.00204 0.00000 -0.00379 -0.00428 -2.01934 D32 -3.10503 0.00110 0.00000 -0.00737 -0.00744 -3.11247 D33 0.92354 0.00454 0.00000 0.02275 0.02263 0.94617 D34 -1.44006 0.00379 0.00000 0.02243 0.02243 -1.41763 D35 1.64059 -0.00618 0.00000 -0.05375 -0.05378 1.58680 D36 -0.61404 -0.00273 0.00000 -0.02363 -0.02371 -0.63774 D37 -2.97764 -0.00348 0.00000 -0.02394 -0.02391 -3.00155 D38 -0.88096 -0.00278 0.00000 -0.04173 -0.04170 -0.92266 D39 -3.13558 0.00066 0.00000 -0.01161 -0.01162 3.13598 D40 0.78400 -0.00009 0.00000 -0.01193 -0.01183 0.77217 D41 -0.91302 0.00395 0.00000 0.03872 0.03895 -0.87407 D42 2.02583 0.00088 0.00000 0.00388 0.00425 2.03008 Item Value Threshold Converged? Maximum Force 0.019559 0.000450 NO RMS Force 0.003511 0.000300 NO Maximum Displacement 0.083487 0.001800 NO RMS Displacement 0.030256 0.001200 NO Predicted change in Energy=-8.547894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.517473 -0.588683 1.105710 2 6 0 0.417751 0.364441 2.105450 3 6 0 1.504449 0.911966 2.751433 4 6 0 1.062604 -2.178338 2.541906 5 6 0 2.136128 -1.612827 3.207993 6 6 0 2.003803 -0.672573 4.208007 7 1 0 -0.399606 -0.918395 0.653229 8 1 0 -0.556037 0.524302 2.537794 9 1 0 3.115871 -1.753488 2.782701 10 1 0 1.076097 -0.532607 4.727811 11 1 0 2.873624 -0.254701 4.678828 12 1 0 1.416354 -0.720586 0.537053 13 1 0 1.368807 1.713458 3.454147 14 1 0 2.477997 0.874237 2.301264 15 1 0 0.091350 -2.195800 2.997155 16 1 0 1.275011 -2.992555 1.872562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384871 0.000000 3 C 2.436077 1.377676 0.000000 4 C 2.210617 2.659334 3.128755 0.000000 5 C 2.844030 2.842185 2.642356 1.384171 0.000000 6 C 3.440996 2.830496 2.209462 2.434969 1.378990 7 H 1.074469 2.103018 3.373145 2.700484 3.665924 8 H 2.107611 1.077377 2.107493 3.150282 3.502034 9 H 3.304655 3.496305 3.114852 2.110541 1.077291 10 H 3.665354 2.848665 2.485225 2.736201 2.144852 11 H 4.293036 3.610668 2.636400 3.398029 2.133485 12 H 1.071800 2.152756 2.752538 2.503920 2.906560 13 H 3.397024 2.131510 1.074521 4.008992 3.422505 14 H 2.722708 2.131396 1.073253 3.373345 2.669179 15 H 2.518326 2.730661 3.422782 1.072796 2.136686 16 H 2.634488 3.472543 4.008783 1.075215 2.104411 6 7 8 9 10 6 C 0.000000 7 H 4.298051 0.000000 8 H 3.282515 2.378535 0.000000 9 H 2.106316 4.194116 4.327958 0.000000 10 H 1.072579 4.350718 2.928668 3.071593 0.000000 11 H 1.073721 5.230675 4.117456 2.429062 1.819542 12 H 3.717970 1.830392 3.072952 2.999697 4.208748 13 H 2.581602 4.230730 2.441069 3.939897 2.598597 14 H 2.500629 3.769635 3.063293 2.746562 3.135708 15 H 2.728343 2.714182 2.833562 3.064206 2.594438 16 H 3.371610 2.931425 4.020392 2.398417 3.774037 11 12 13 14 15 11 H 0.000000 12 H 4.415312 0.000000 13 H 2.763687 3.799508 0.000000 14 H 2.661547 2.604416 1.806581 0.000000 15 H 3.786414 3.159745 4.137998 3.950376 0.000000 16 H 4.233973 2.639205 4.965558 4.072227 1.816750 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.591764 0.616114 0.237062 2 6 0 -1.246048 -0.605507 -0.316102 3 6 0 -0.370494 -1.491422 0.272584 4 6 0 0.374152 1.502235 -0.249550 5 6 0 1.251012 0.594396 0.318669 6 6 0 1.583940 -0.610894 -0.262750 7 1 0 -2.309848 1.208532 -0.299482 8 1 0 -1.510042 -0.771270 -1.347397 9 1 0 1.516457 0.739078 1.352672 10 1 0 1.418235 -0.795616 -1.306228 11 1 0 2.257486 -1.284782 0.232312 12 1 0 -1.481513 0.814674 1.284523 13 1 0 -0.211841 -2.462661 -0.158832 14 1 0 -0.165220 -1.432273 1.324362 15 1 0 0.194365 1.492014 -1.307124 16 1 0 0.287130 2.462774 0.225716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6227899 3.6701572 2.3571546 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3379937983 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.607108397 A.U. after 14 cycles Convg = 0.2341D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003669815 -0.008300803 0.024774262 2 6 0.001543674 0.013395160 -0.005526243 3 6 0.001562995 0.000593212 0.005958012 4 6 0.001656363 -0.000449068 -0.007753718 5 6 0.000400504 -0.009597037 0.009198062 6 6 -0.006344707 0.010789986 -0.022691824 7 1 0.003132140 -0.006930620 -0.000946611 8 1 0.000306299 0.002516360 -0.002382897 9 1 -0.000145753 -0.002448768 0.002657868 10 1 0.001342485 -0.005538443 0.002431726 11 1 -0.000369452 0.000699506 -0.000322103 12 1 -0.001169017 0.004116643 -0.001770654 13 1 -0.000894778 -0.001087664 0.000899272 14 1 -0.001692074 0.002168064 -0.002439308 15 1 0.001164303 -0.001736714 0.001339856 16 1 -0.004162796 0.001810185 -0.003425701 ------------------------------------------------------------------- Cartesian Forces: Max 0.024774262 RMS 0.006547295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017418526 RMS 0.002850859 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.02991 0.00911 0.01164 0.02078 0.02166 Eigenvalues --- 0.02314 0.02389 0.02408 0.02790 0.02910 Eigenvalues --- 0.03118 0.03589 0.04116 0.04653 0.06657 Eigenvalues --- 0.06813 0.09142 0.09855 0.10177 0.11759 Eigenvalues --- 0.12372 0.12602 0.13074 0.14110 0.15606 Eigenvalues --- 0.15652 0.18512 0.23481 0.34409 0.34436 Eigenvalues --- 0.34437 0.34438 0.34441 0.34442 0.34444 Eigenvalues --- 0.34525 0.34597 0.34775 0.43688 0.46625 Eigenvalues --- 0.49076 0.496251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05067 -0.00490 0.00285 -0.08286 0.00685 R6 R7 R8 R9 R10 1 -0.11755 -0.00736 0.00551 0.05808 0.00352 R11 R12 R13 R14 R15 1 -0.00606 -0.05113 0.00599 0.00652 -0.00713 R16 A1 A2 A3 A4 1 -0.05305 -0.05008 -0.02676 0.02110 -0.02338 A5 A6 A7 A8 A9 1 -0.00792 0.02632 -0.09992 0.07579 -0.01845 A10 A11 A12 A13 A14 1 0.02420 -0.08300 0.01991 0.10828 0.05679 A15 A16 A17 A18 A19 1 -0.04646 -0.04694 -0.04214 0.00354 -0.00542 A20 A21 A22 A23 A24 1 0.01012 0.00027 -0.02631 0.05393 0.02763 A25 A26 A27 A28 A29 1 0.14384 -0.06172 0.02554 -0.15194 -0.03960 A30 D1 D2 D3 D4 1 0.00470 0.06088 0.08217 -0.08637 -0.06509 D5 D6 D7 D8 D9 1 0.20026 0.21678 0.01778 0.17454 0.19106 D10 D11 D12 D13 D14 1 -0.00794 0.19820 0.07213 0.11880 0.20096 D15 D16 D17 D18 D19 1 0.07489 0.12157 0.12658 0.00051 0.04718 D20 D21 D22 D23 D24 1 0.18411 0.15923 -0.01414 -0.03901 0.15548 D25 D26 D27 D28 D29 1 0.13060 -0.04223 0.18103 -0.01610 0.20716 D30 D31 D32 D33 D34 1 0.10790 0.12919 0.29498 0.22022 0.22599 D35 D36 D37 D38 D39 1 0.17526 0.10050 0.10628 0.18080 0.10604 D40 D41 D42 1 0.11181 0.13744 0.16357 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03200 0.05067 0.00566 -0.02991 2 R2 0.00117 -0.00490 0.00069 0.00911 3 R3 0.00061 0.00285 -0.01852 0.01164 4 R4 -0.03407 -0.08286 0.00054 0.02078 5 R5 -0.00047 0.00685 0.00019 0.02166 6 R6 0.63938 -0.11755 -0.00685 0.02314 7 R7 -0.00239 -0.00736 0.00005 0.02389 8 R8 -0.00196 0.00551 -0.00240 0.02408 9 R9 -0.03342 0.05808 -0.00260 0.02790 10 R10 -0.00197 0.00352 -0.01211 0.02910 11 R11 -0.00237 -0.00606 -0.00025 0.03118 12 R12 0.03274 -0.05113 0.00049 0.03589 13 R13 -0.00047 0.00599 0.00004 0.04116 14 R14 0.00064 0.00652 0.00856 0.04653 15 R15 0.00114 -0.00713 0.00131 0.06657 16 R16 -0.66901 -0.05305 -0.00035 0.06813 17 A1 0.00096 -0.05008 -0.00196 0.09142 18 A2 -0.00776 -0.02676 -0.00105 0.09855 19 A3 -0.01420 0.02110 0.00153 0.10177 20 A4 0.00383 -0.02338 -0.00043 0.11759 21 A5 0.00192 -0.00792 -0.00067 0.12372 22 A6 -0.00678 0.02632 -0.00007 0.12602 23 A7 -0.08001 -0.09992 -0.00286 0.13074 24 A8 0.00478 0.07579 0.00013 0.14110 25 A9 0.00556 -0.01845 -0.00021 0.15606 26 A10 0.02164 0.02420 -0.00020 0.15652 27 A11 -0.00619 -0.08300 -0.00354 0.18512 28 A12 0.01571 0.01991 -0.00029 0.23481 29 A13 -0.07981 0.10828 -0.00046 0.34409 30 A14 -0.00811 0.05679 -0.00002 0.34436 31 A15 0.01837 -0.04646 0.00001 0.34437 32 A16 0.00790 -0.04694 0.00002 0.34438 33 A17 0.00700 -0.04214 -0.00001 0.34441 34 A18 0.01547 0.00354 -0.00002 0.34442 35 A19 0.00154 -0.00542 0.00007 0.34444 36 A20 -0.00579 0.01012 0.00028 0.34525 37 A21 0.00317 0.00027 -0.00002 0.34597 38 A22 -0.00505 -0.02631 -0.00177 0.34775 39 A23 0.00531 0.05393 0.00381 0.43688 40 A24 -0.01520 0.02763 0.00192 0.46625 41 A25 0.07043 0.14384 -0.00049 0.49076 42 A26 -0.01261 -0.06172 0.00270 0.49625 43 A27 0.00326 0.02554 0.000001000.00000 44 A28 0.07201 -0.15194 0.000001000.00000 45 A29 -0.00052 -0.03960 0.000001000.00000 46 A30 -0.01607 0.00470 0.000001000.00000 47 D1 0.04635 0.06088 0.000001000.00000 48 D2 0.05241 0.08217 0.000001000.00000 49 D3 -0.01405 -0.08637 0.000001000.00000 50 D4 -0.00800 -0.06509 0.000001000.00000 51 D5 0.07620 0.20026 0.000001000.00000 52 D6 0.06851 0.21678 0.000001000.00000 53 D7 -0.00087 0.01778 0.000001000.00000 54 D8 0.07121 0.17454 0.000001000.00000 55 D9 0.06351 0.19106 0.000001000.00000 56 D10 -0.00586 -0.00794 0.000001000.00000 57 D11 0.00143 0.19820 0.000001000.00000 58 D12 0.03827 0.07213 0.000001000.00000 59 D13 0.09053 0.11880 0.000001000.00000 60 D14 -0.08716 0.20096 0.000001000.00000 61 D15 -0.05032 0.07489 0.000001000.00000 62 D16 0.00195 0.12157 0.000001000.00000 63 D17 -0.03763 0.12658 0.000001000.00000 64 D18 -0.00080 0.00051 0.000001000.00000 65 D19 0.05147 0.04718 0.000001000.00000 66 D20 -0.07765 0.18411 0.000001000.00000 67 D21 -0.07266 0.15923 0.000001000.00000 68 D22 -0.00036 -0.01414 0.000001000.00000 69 D23 0.00464 -0.03901 0.000001000.00000 70 D24 -0.06565 0.15548 0.000001000.00000 71 D25 -0.06065 0.13060 0.000001000.00000 72 D26 0.01347 -0.04223 0.000001000.00000 73 D27 -0.04812 0.18103 0.000001000.00000 74 D28 0.00735 -0.01610 0.000001000.00000 75 D29 -0.05425 0.20716 0.000001000.00000 76 D30 0.06154 0.10790 0.000001000.00000 77 D31 0.06760 0.12919 0.000001000.00000 78 D32 -0.00015 0.29498 0.000001000.00000 79 D33 0.04160 0.22022 0.000001000.00000 80 D34 0.09036 0.22599 0.000001000.00000 81 D35 -0.08810 0.17526 0.000001000.00000 82 D36 -0.04634 0.10050 0.000001000.00000 83 D37 0.00241 0.10628 0.000001000.00000 84 D38 -0.04120 0.18080 0.000001000.00000 85 D39 0.00056 0.10604 0.000001000.00000 86 D40 0.04931 0.11181 0.000001000.00000 87 D41 -0.05966 0.13744 0.000001000.00000 88 D42 -0.06579 0.16357 0.000001000.00000 RFO step: Lambda0=1.035799751D-03 Lambda=-1.77000043D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.03385755 RMS(Int)= 0.00058990 Iteration 2 RMS(Cart)= 0.00058033 RMS(Int)= 0.00022142 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00022142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61703 0.00411 0.00000 0.00179 0.00186 2.61889 R2 2.03045 -0.00015 0.00000 0.00050 0.00050 2.03095 R3 2.02541 -0.00055 0.00000 0.00029 0.00029 2.02570 R4 2.60343 -0.00063 0.00000 0.01078 0.01084 2.61427 R5 2.03595 -0.00086 0.00000 -0.00169 -0.00169 2.03426 R6 5.91249 0.00494 0.00000 0.01101 0.01110 5.92359 R7 2.03055 -0.00011 0.00000 0.00106 0.00106 2.03161 R8 2.02815 -0.00059 0.00000 -0.00009 -0.00009 2.02806 R9 2.61570 0.00327 0.00000 0.00100 0.00106 2.61677 R10 2.02729 -0.00046 0.00000 0.00041 0.00041 2.02770 R11 2.03186 -0.00006 0.00000 0.00076 0.00076 2.03262 R12 2.60591 0.00149 0.00000 0.00847 0.00853 2.61445 R13 2.03578 -0.00086 0.00000 -0.00150 -0.00150 2.03428 R14 2.02688 -0.00071 0.00000 -0.00073 -0.00073 2.02615 R15 2.02904 -0.00017 0.00000 0.00076 0.00076 2.02980 R16 6.50254 -0.01742 0.00000 -0.20013 -0.20032 6.30222 A1 2.04176 0.00063 0.00000 0.01530 0.01532 2.05708 A2 2.12716 -0.00158 0.00000 -0.01200 -0.01218 2.11498 A3 2.04274 -0.00007 0.00000 -0.00969 -0.00968 2.03306 A4 2.15942 -0.00194 0.00000 -0.01676 -0.01684 2.14258 A5 2.04530 0.00035 0.00000 0.00654 0.00637 2.05167 A6 2.05535 0.00104 0.00000 0.00365 0.00341 2.05876 A7 1.00589 -0.00316 0.00000 -0.00389 -0.00357 1.00232 A8 2.09846 0.00225 0.00000 -0.00257 -0.00271 2.09575 A9 2.10002 -0.00180 0.00000 -0.00811 -0.00815 2.09187 A10 2.43829 0.00252 0.00000 0.01700 0.01673 2.45501 A11 1.63613 -0.00065 0.00000 0.00793 0.00783 1.64396 A12 1.99878 -0.00030 0.00000 -0.00312 -0.00349 1.99529 A13 0.99406 0.00082 0.00000 -0.00798 -0.00775 0.98632 A14 1.68657 -0.00082 0.00000 -0.01140 -0.01143 1.67514 A15 2.43680 0.00038 0.00000 0.01176 0.01167 2.44847 A16 2.09972 -0.00118 0.00000 -0.00259 -0.00271 2.09701 A17 2.04400 0.00131 0.00000 0.01770 0.01751 2.06150 A18 2.01606 -0.00030 0.00000 -0.00718 -0.00713 2.00893 A19 2.15690 -0.00136 0.00000 -0.01758 -0.01768 2.13922 A20 2.05107 0.00057 0.00000 0.00596 0.00569 2.05677 A21 2.05170 0.00028 0.00000 0.00427 0.00403 2.05573 A22 2.12165 -0.00228 0.00000 -0.01272 -0.01381 2.10784 A23 2.10089 0.00183 0.00000 -0.00363 -0.00430 2.09658 A24 2.02348 -0.00020 0.00000 -0.00348 -0.00438 2.01910 A25 0.92359 0.00373 0.00000 0.01400 0.01392 0.93751 A26 2.40515 -0.00070 0.00000 0.00636 0.00619 2.41134 A27 1.68412 -0.00062 0.00000 -0.00306 -0.00297 1.68114 A28 0.93263 -0.00067 0.00000 0.02748 0.02753 0.96015 A29 1.63097 0.00013 0.00000 0.00955 0.01001 1.64098 A30 2.39759 0.00132 0.00000 0.01477 0.01468 2.41227 D1 -3.10784 -0.00195 0.00000 -0.03512 -0.03504 3.14030 D2 0.26867 0.00063 0.00000 -0.00293 -0.00285 0.26581 D3 -0.37550 -0.00472 0.00000 -0.05446 -0.05447 -0.42997 D4 3.00101 -0.00214 0.00000 -0.02226 -0.02229 2.97873 D5 -0.92866 0.00596 0.00000 0.03915 0.03891 -0.88975 D6 3.04170 0.00432 0.00000 0.01869 0.01863 3.06033 D7 0.35715 0.00402 0.00000 0.05411 0.05397 0.41112 D8 1.97676 0.00328 0.00000 0.00713 0.00695 1.98372 D9 -0.33606 0.00164 0.00000 -0.01333 -0.01333 -0.34939 D10 -3.02062 0.00134 0.00000 0.02209 0.02202 -2.99860 D11 -3.12065 0.00116 0.00000 -0.01181 -0.01179 -3.13243 D12 -0.99080 0.00007 0.00000 -0.00491 -0.00486 -0.99566 D13 1.51734 -0.00171 0.00000 -0.02524 -0.02533 1.49201 D14 -1.37466 0.00025 0.00000 -0.02756 -0.02756 -1.40222 D15 0.75519 -0.00084 0.00000 -0.02066 -0.02063 0.73456 D16 -3.01986 -0.00262 0.00000 -0.04100 -0.04110 -3.06096 D17 1.00032 0.00181 0.00000 0.00254 0.00266 1.00299 D18 3.13017 0.00072 0.00000 0.00945 0.00959 3.13977 D19 -0.64487 -0.00106 0.00000 -0.01089 -0.01088 -0.65575 D20 0.94885 -0.00311 0.00000 -0.06488 -0.06481 0.88404 D21 -1.95537 -0.00061 0.00000 -0.02916 -0.02911 -1.98449 D22 -0.39952 -0.00351 0.00000 -0.04495 -0.04502 -0.44454 D23 2.97943 -0.00101 0.00000 -0.00923 -0.00931 2.97012 D24 -3.00500 -0.00312 0.00000 -0.05880 -0.05870 -3.06370 D25 0.37396 -0.00062 0.00000 -0.02308 -0.02300 0.35096 D26 0.32015 0.00533 0.00000 0.07975 0.07942 0.39957 D27 -3.12271 0.00271 0.00000 0.00078 0.00088 -3.12183 D28 -3.05889 0.00286 0.00000 0.04423 0.04396 -3.01493 D29 -0.21855 0.00025 0.00000 -0.03473 -0.03459 -0.25315 D30 0.88734 -0.00078 0.00000 -0.03477 -0.03509 0.85225 D31 -2.01934 0.00180 0.00000 -0.00257 -0.00290 -2.02224 D32 -3.11247 0.00104 0.00000 -0.02189 -0.02179 -3.13425 D33 0.94617 0.00389 0.00000 0.01715 0.01717 0.96334 D34 -1.41763 0.00249 0.00000 -0.00918 -0.00920 -1.42684 D35 1.58680 -0.00461 0.00000 -0.05793 -0.05787 1.52893 D36 -0.63774 -0.00177 0.00000 -0.01889 -0.01892 -0.65666 D37 -3.00155 -0.00316 0.00000 -0.04522 -0.04529 -3.04684 D38 -0.92266 -0.00200 0.00000 -0.04067 -0.04054 -0.96320 D39 3.13598 0.00085 0.00000 -0.00163 -0.00158 3.13440 D40 0.77217 -0.00055 0.00000 -0.02795 -0.02796 0.74422 D41 -0.87407 0.00338 0.00000 0.02532 0.02552 -0.84856 D42 2.03008 0.00092 0.00000 -0.01019 -0.00995 2.02013 Item Value Threshold Converged? Maximum Force 0.017419 0.000450 NO RMS Force 0.002851 0.000300 NO Maximum Displacement 0.107488 0.001800 NO RMS Displacement 0.033817 0.001200 NO Predicted change in Energy=-6.108620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539709 -0.605827 1.147076 2 6 0 0.420016 0.368197 2.125619 3 6 0 1.511568 0.907684 2.782355 4 6 0 1.053054 -2.182815 2.528414 5 6 0 2.132666 -1.622402 3.190125 6 6 0 1.987752 -0.637736 4.151126 7 1 0 -0.361295 -0.970604 0.688622 8 1 0 -0.555347 0.528433 2.552007 9 1 0 3.113023 -1.775849 2.772759 10 1 0 1.063286 -0.520663 4.681464 11 1 0 2.854030 -0.217368 4.627147 12 1 0 1.442646 -0.714415 0.579627 13 1 0 1.375903 1.713797 3.480624 14 1 0 2.479729 0.881605 2.320023 15 1 0 0.083669 -2.190146 2.988412 16 1 0 1.241263 -2.994038 1.847646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385855 0.000000 3 C 2.430918 1.383414 0.000000 4 C 2.158357 2.659068 3.134629 0.000000 5 C 2.782981 2.833519 2.636925 1.384733 0.000000 6 C 3.334991 2.751796 2.118633 2.427782 1.383506 7 H 1.074733 2.113716 3.379246 2.618143 3.591964 8 H 2.111758 1.076482 2.114007 3.152519 3.501243 9 H 3.260941 3.502572 3.125076 2.113953 1.076495 10 H 3.573973 2.781405 2.418211 2.720014 2.140442 11 H 4.197365 3.539062 2.543856 3.392812 2.135302 12 H 1.071954 2.146605 2.736415 2.470981 2.848731 13 H 3.394896 2.135509 1.075082 4.024241 3.433264 14 H 2.711446 2.131620 1.073205 3.386665 2.673496 15 H 2.471549 2.720782 3.417294 1.073015 2.135746 16 H 2.585832 3.472224 4.021216 1.075617 2.116185 6 7 8 9 10 6 C 0.000000 7 H 4.197352 0.000000 8 H 3.222497 2.399369 0.000000 9 H 2.112210 4.130730 4.337670 0.000000 10 H 1.072195 4.263176 2.873180 3.069213 0.000000 11 H 1.074124 5.139811 4.060330 2.436123 1.817058 12 H 3.613672 1.825299 3.070330 2.954087 4.123896 13 H 2.520642 4.244896 2.448906 3.961853 2.555887 14 H 2.429687 3.763452 3.064349 2.769132 3.090157 15 H 2.717980 2.640891 2.826564 3.065148 2.571624 16 H 3.378673 2.829455 4.016433 2.417293 3.765606 11 12 13 14 15 11 H 0.000000 12 H 4.315261 0.000000 13 H 2.688638 3.783708 0.000000 14 H 2.582763 2.579109 1.804984 0.000000 15 H 3.775209 3.134780 4.141607 3.952658 0.000000 16 H 4.246945 2.616315 4.984822 4.096041 1.813178 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527061 0.644746 0.251215 2 6 0 -1.247398 -0.592128 -0.307825 3 6 0 -0.367582 -1.491775 0.266973 4 6 0 0.385946 1.505540 -0.256666 5 6 0 1.254744 0.586635 0.307505 6 6 0 1.503400 -0.649779 -0.261302 7 1 0 -2.222681 1.282598 -0.262895 8 1 0 -1.533905 -0.751371 -1.333188 9 1 0 1.548048 0.735577 1.332508 10 1 0 1.338449 -0.815346 -1.307715 11 1 0 2.171298 -1.339949 0.219654 12 1 0 -1.404689 0.819424 1.301738 13 1 0 -0.238736 -2.468810 -0.162683 14 1 0 -0.163442 -1.441284 1.319374 15 1 0 0.192319 1.486744 -1.311898 16 1 0 0.301047 2.472990 0.205703 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5817227 3.8431946 2.4126171 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8535556973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.612938712 A.U. after 13 cycles Convg = 0.2839D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001029866 -0.001674761 0.020595054 2 6 0.000231909 0.008414014 -0.010082942 3 6 0.003291173 -0.002767862 0.006824482 4 6 0.005012590 0.000222404 -0.002734457 5 6 -0.002141811 -0.011835127 0.005534437 6 6 -0.006050079 0.011638594 -0.018223891 7 1 0.002454344 -0.004349415 -0.000789107 8 1 -0.000027660 0.002157884 -0.001804771 9 1 0.000061335 -0.002073225 0.002018104 10 1 0.001473858 -0.005361082 0.003740354 11 1 -0.000342594 -0.000072477 0.000403252 12 1 -0.001049542 0.002968332 -0.001632544 13 1 -0.000964865 -0.000789428 0.000376881 14 1 -0.001627198 0.003360280 -0.003258515 15 1 0.001230262 -0.001746924 0.001424730 16 1 -0.002581587 0.001908793 -0.002391067 ------------------------------------------------------------------- Cartesian Forces: Max 0.020595054 RMS 0.005638794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010119066 RMS 0.002095562 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.03520 0.00888 0.01147 0.02110 0.02184 Eigenvalues --- 0.02309 0.02401 0.02460 0.02750 0.03123 Eigenvalues --- 0.03259 0.03710 0.04326 0.04711 0.06641 Eigenvalues --- 0.06822 0.09012 0.09612 0.10094 0.11713 Eigenvalues --- 0.12370 0.12710 0.13021 0.14407 0.15474 Eigenvalues --- 0.15525 0.18810 0.23490 0.34409 0.34436 Eigenvalues --- 0.34437 0.34438 0.34441 0.34442 0.34446 Eigenvalues --- 0.34526 0.34597 0.34778 0.43895 0.46602 Eigenvalues --- 0.49077 0.498951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05726 -0.00444 0.00199 -0.08508 0.00634 R6 R7 R8 R9 R10 1 -0.11770 -0.00700 0.00401 0.06401 0.00318 R11 R12 R13 R14 R15 1 -0.00509 -0.05528 0.00560 0.00471 -0.00699 R16 A1 A2 A3 A4 1 0.04122 -0.05613 -0.01491 0.02563 -0.00749 A5 A6 A7 A8 A9 1 -0.01395 0.02155 -0.11232 0.08236 -0.00622 A10 A11 A12 A13 A14 1 0.01982 -0.08908 0.02256 0.10189 0.05273 A15 A16 A17 A18 A19 1 -0.04747 -0.03459 -0.04677 0.00680 0.01019 A20 A21 A22 A23 A24 1 0.00559 -0.00508 -0.01029 0.06385 0.03477 A25 A26 A27 A28 A29 1 0.12393 -0.06466 0.02461 -0.17483 -0.05066 A30 D1 D2 D3 D4 1 -0.00357 0.08530 0.08162 -0.02711 -0.03079 D5 D6 D7 D8 D9 1 0.16850 0.19331 -0.03926 0.16705 0.19186 D10 D11 D12 D13 D14 1 -0.04071 0.19640 0.08567 0.13041 0.19532 D15 D16 D17 D18 D19 1 0.08459 0.12934 0.10353 -0.00720 0.03754 D20 D21 D22 D23 D24 1 0.21116 0.16651 0.03011 -0.01454 0.18370 D25 D26 D27 D28 D29 1 0.13905 -0.10204 0.17560 -0.05585 0.22179 D30 D31 D32 D33 D34 1 0.12923 0.12556 0.28108 0.18209 0.20453 D35 D36 D37 D38 D39 1 0.19542 0.09643 0.11886 0.19611 0.09712 D40 D41 D42 1 0.11956 0.11467 0.16087 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03182 0.05726 -0.00283 -0.03520 2 R2 0.00139 -0.00444 -0.00141 0.00888 3 R3 0.00086 0.00199 0.01266 0.01147 4 R4 -0.03238 -0.08508 -0.00021 0.02110 5 R5 -0.00032 0.00634 0.00027 0.02184 6 R6 0.64513 -0.11770 0.00293 0.02309 7 R7 -0.00215 -0.00700 0.00021 0.02401 8 R8 -0.00172 0.00401 0.00305 0.02460 9 R9 -0.03263 0.06401 -0.00227 0.02750 10 R10 -0.00172 0.00318 0.00110 0.03123 11 R11 -0.00214 -0.00509 -0.00999 0.03259 12 R12 0.03116 -0.05528 0.00443 0.03710 13 R13 -0.00032 0.00560 0.00568 0.04326 14 R14 0.00087 0.00471 -0.00020 0.04711 15 R15 0.00138 -0.00699 0.00082 0.06641 16 R16 -0.66582 0.04122 -0.00107 0.06822 17 A1 0.00131 -0.05613 -0.00120 0.09012 18 A2 -0.00868 -0.01491 -0.00048 0.09612 19 A3 -0.01500 0.02563 0.00142 0.10094 20 A4 0.00120 -0.00749 -0.00021 0.11713 21 A5 0.00484 -0.01395 0.00023 0.12370 22 A6 -0.00690 0.02155 -0.00019 0.12710 23 A7 -0.07698 -0.11232 -0.00133 0.13021 24 A8 0.00426 0.08236 0.00043 0.14407 25 A9 0.00724 -0.00622 0.00009 0.15474 26 A10 0.01932 0.01982 -0.00018 0.15525 27 A11 -0.00631 -0.08908 0.00044 0.18810 28 A12 0.01590 0.02256 -0.00315 0.23490 29 A13 -0.07663 0.10189 -0.00039 0.34409 30 A14 -0.00725 0.05273 0.00002 0.34436 31 A15 0.01722 -0.04747 -0.00003 0.34437 32 A16 0.00851 -0.03459 -0.00008 0.34438 33 A17 0.00492 -0.04677 0.00003 0.34441 34 A18 0.01558 0.00680 -0.00002 0.34442 35 A19 0.00105 0.01019 -0.00038 0.34446 36 A20 -0.00709 0.00559 0.00004 0.34526 37 A21 0.00512 -0.00508 -0.00004 0.34597 38 A22 -0.00737 -0.01029 -0.00073 0.34778 39 A23 0.00370 0.06385 -0.00139 0.43895 40 A24 -0.01597 0.03477 0.00110 0.46602 41 A25 0.07138 0.12393 0.00074 0.49077 42 A26 -0.01339 -0.06466 -0.00422 0.49895 43 A27 0.00394 0.02461 0.000001000.00000 44 A28 0.07222 -0.17483 0.000001000.00000 45 A29 0.00211 -0.05066 0.000001000.00000 46 A30 -0.01576 -0.00357 0.000001000.00000 47 D1 0.04943 0.08530 0.000001000.00000 48 D2 0.05419 0.08162 0.000001000.00000 49 D3 -0.01238 -0.02711 0.000001000.00000 50 D4 -0.00761 -0.03079 0.000001000.00000 51 D5 0.07187 0.16850 0.000001000.00000 52 D6 0.06475 0.19331 0.000001000.00000 53 D7 -0.00246 -0.03926 0.000001000.00000 54 D8 0.06879 0.16705 0.000001000.00000 55 D9 0.06166 0.19186 0.000001000.00000 56 D10 -0.00555 -0.04071 0.000001000.00000 57 D11 0.00004 0.19640 0.000001000.00000 58 D12 0.03845 0.08567 0.000001000.00000 59 D13 0.08961 0.13041 0.000001000.00000 60 D14 -0.08891 0.19532 0.000001000.00000 61 D15 -0.05050 0.08459 0.000001000.00000 62 D16 0.00066 0.12934 0.000001000.00000 63 D17 -0.03865 0.10353 0.000001000.00000 64 D18 -0.00024 -0.00720 0.000001000.00000 65 D19 0.05092 0.03754 0.000001000.00000 66 D20 -0.07374 0.21116 0.000001000.00000 67 D21 -0.07056 0.16651 0.000001000.00000 68 D22 0.00195 0.03011 0.000001000.00000 69 D23 0.00513 -0.01454 0.000001000.00000 70 D24 -0.06311 0.18370 0.000001000.00000 71 D25 -0.05993 0.13905 0.000001000.00000 72 D26 0.01209 -0.10204 0.000001000.00000 73 D27 -0.05133 0.17560 0.000001000.00000 74 D28 0.00711 -0.05585 0.000001000.00000 75 D29 -0.05631 0.22179 0.000001000.00000 76 D30 0.06236 0.12923 0.000001000.00000 77 D31 0.06713 0.12556 0.000001000.00000 78 D32 0.00035 0.28108 0.000001000.00000 79 D33 0.04100 0.18209 0.000001000.00000 80 D34 0.08960 0.20453 0.000001000.00000 81 D35 -0.08814 0.19542 0.000001000.00000 82 D36 -0.04749 0.09643 0.000001000.00000 83 D37 0.00111 0.11886 0.000001000.00000 84 D38 -0.04037 0.19611 0.000001000.00000 85 D39 0.00028 0.09712 0.000001000.00000 86 D40 0.04888 0.11956 0.000001000.00000 87 D41 -0.06020 0.11467 0.000001000.00000 88 D42 -0.06518 0.16087 0.000001000.00000 RFO step: Lambda0=2.265528344D-04 Lambda=-1.12572638D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.03016576 RMS(Int)= 0.00082270 Iteration 2 RMS(Cart)= 0.00100982 RMS(Int)= 0.00030417 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00030417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61889 -0.00279 0.00000 -0.00241 -0.00224 2.61665 R2 2.03095 -0.00024 0.00000 -0.00107 -0.00107 2.02988 R3 2.02570 -0.00032 0.00000 0.00107 0.00107 2.02676 R4 2.61427 0.00052 0.00000 -0.00327 -0.00312 2.61115 R5 2.03426 -0.00037 0.00000 0.00059 0.00059 2.03485 R6 5.92359 0.00505 0.00000 0.00492 0.00486 5.92845 R7 2.03161 -0.00023 0.00000 -0.00110 -0.00110 2.03051 R8 2.02806 -0.00015 0.00000 0.00206 0.00206 2.03012 R9 2.61677 -0.00315 0.00000 -0.00078 -0.00063 2.61614 R10 2.02770 -0.00049 0.00000 0.00053 0.00053 2.02824 R11 2.03262 -0.00038 0.00000 -0.00178 -0.00178 2.03084 R12 2.61445 0.00267 0.00000 0.00186 0.00204 2.61648 R13 2.03428 -0.00043 0.00000 0.00041 0.00041 2.03469 R14 2.02615 -0.00001 0.00000 0.00238 0.00238 2.02853 R15 2.02980 -0.00013 0.00000 -0.00086 -0.00086 2.02894 R16 6.30222 -0.01012 0.00000 -0.13568 -0.13590 6.16632 A1 2.05708 0.00073 0.00000 0.00734 0.00731 2.06439 A2 2.11498 -0.00147 0.00000 -0.02057 -0.02162 2.09336 A3 2.03306 -0.00021 0.00000 -0.00684 -0.00715 2.02591 A4 2.14258 -0.00220 0.00000 -0.02229 -0.02228 2.12030 A5 2.05167 0.00074 0.00000 0.00581 0.00545 2.05712 A6 2.05876 0.00098 0.00000 0.00757 0.00722 2.06598 A7 1.00232 0.00154 0.00000 0.00683 0.00726 1.00958 A8 2.09575 -0.00077 0.00000 0.00149 0.00115 2.09689 A9 2.09187 -0.00080 0.00000 -0.01862 -0.01884 2.07304 A10 2.45501 0.00058 0.00000 0.01058 0.01044 2.46546 A11 1.64396 -0.00035 0.00000 0.00209 0.00209 1.64605 A12 1.99529 0.00039 0.00000 0.00088 0.00066 1.99596 A13 0.98632 0.00099 0.00000 0.01456 0.01487 1.00118 A14 1.67514 -0.00070 0.00000 0.00820 0.00864 1.68378 A15 2.44847 0.00012 0.00000 -0.00346 -0.00381 2.44466 A16 2.09701 -0.00123 0.00000 -0.02040 -0.02070 2.07631 A17 2.06150 0.00085 0.00000 0.00809 0.00797 2.06947 A18 2.00893 0.00004 0.00000 -0.00343 -0.00356 2.00537 A19 2.13922 -0.00191 0.00000 -0.02082 -0.02070 2.11852 A20 2.05677 0.00086 0.00000 0.00819 0.00787 2.06463 A21 2.05573 0.00060 0.00000 0.00562 0.00541 2.06113 A22 2.10784 -0.00080 0.00000 -0.01980 -0.02072 2.08713 A23 2.09658 -0.00074 0.00000 -0.00223 -0.00287 2.09371 A24 2.01910 -0.00008 0.00000 -0.00181 -0.00273 2.01637 A25 0.93751 0.00276 0.00000 0.03771 0.03819 0.97569 A26 2.41134 -0.00010 0.00000 -0.00321 -0.00400 2.40734 A27 1.68114 -0.00061 0.00000 0.00511 0.00602 1.68716 A28 0.96015 0.00291 0.00000 0.01648 0.01698 0.97713 A29 1.64098 0.00048 0.00000 0.01361 0.01375 1.65474 A30 2.41227 0.00016 0.00000 0.01335 0.01326 2.42553 D1 3.14030 -0.00145 0.00000 -0.02859 -0.02826 3.11205 D2 0.26581 0.00047 0.00000 0.00868 0.00889 0.27470 D3 -0.42997 -0.00394 0.00000 -0.08229 -0.08192 -0.51189 D4 2.97873 -0.00201 0.00000 -0.04502 -0.04478 2.93395 D5 -0.88975 0.00330 0.00000 0.06595 0.06592 -0.82383 D6 3.06033 0.00206 0.00000 0.05242 0.05235 3.11268 D7 0.41112 0.00466 0.00000 0.08949 0.08942 0.50054 D8 1.98372 0.00133 0.00000 0.02826 0.02831 2.01203 D9 -0.34939 0.00009 0.00000 0.01473 0.01474 -0.33465 D10 -2.99860 0.00269 0.00000 0.05180 0.05181 -2.94679 D11 -3.13243 0.00085 0.00000 0.01884 0.01867 -3.11377 D12 -0.99566 -0.00047 0.00000 -0.01655 -0.01668 -1.01234 D13 1.49201 -0.00163 0.00000 -0.01328 -0.01341 1.47861 D14 -1.40222 0.00107 0.00000 0.02426 0.02428 -1.37794 D15 0.73456 -0.00024 0.00000 -0.01113 -0.01108 0.72348 D16 -3.06096 -0.00141 0.00000 -0.00785 -0.00780 -3.06876 D17 1.00299 0.00209 0.00000 0.04551 0.04547 1.04846 D18 3.13977 0.00078 0.00000 0.01012 0.01012 -3.13330 D19 -0.65575 -0.00039 0.00000 0.01340 0.01340 -0.64235 D20 0.88404 -0.00248 0.00000 -0.02610 -0.02606 0.85798 D21 -1.98449 -0.00071 0.00000 0.00259 0.00259 -1.98190 D22 -0.44454 -0.00326 0.00000 -0.06568 -0.06545 -0.50998 D23 2.97012 -0.00149 0.00000 -0.03698 -0.03680 2.93333 D24 -3.06370 -0.00258 0.00000 -0.03200 -0.03185 -3.09554 D25 0.35096 -0.00081 0.00000 -0.00330 -0.00319 0.34776 D26 0.39957 0.00539 0.00000 0.09276 0.09251 0.49208 D27 -3.12183 0.00041 0.00000 0.01950 0.01961 -3.10222 D28 -3.01493 0.00366 0.00000 0.06447 0.06429 -2.95065 D29 -0.25315 -0.00132 0.00000 -0.00880 -0.00861 -0.26176 D30 0.85225 -0.00112 0.00000 -0.02314 -0.02349 0.82876 D31 -2.02224 0.00080 0.00000 0.01413 0.01365 -2.00859 D32 -3.13425 0.00082 0.00000 0.03240 0.03219 -3.10206 D33 0.96334 0.00342 0.00000 0.07560 0.07545 1.03879 D34 -1.42684 0.00255 0.00000 0.03849 0.03829 -1.38854 D35 1.52893 -0.00344 0.00000 -0.02266 -0.02270 1.50623 D36 -0.65666 -0.00084 0.00000 0.02054 0.02056 -0.63610 D37 -3.04684 -0.00171 0.00000 -0.01658 -0.01659 -3.06343 D38 -0.96320 -0.00160 0.00000 -0.01226 -0.01219 -0.97539 D39 3.13440 0.00100 0.00000 0.03093 0.03107 -3.11772 D40 0.74422 0.00013 0.00000 -0.00618 -0.00609 0.73813 D41 -0.84856 0.00142 0.00000 0.03966 0.03993 -0.80863 D42 2.02013 -0.00032 0.00000 0.01136 0.01171 2.03183 Item Value Threshold Converged? Maximum Force 0.010119 0.000450 NO RMS Force 0.002096 0.000300 NO Maximum Displacement 0.100566 0.001800 NO RMS Displacement 0.030106 0.001200 NO Predicted change in Energy=-4.439896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547923 -0.625270 1.194988 2 6 0 0.418272 0.392984 2.124322 3 6 0 1.516968 0.918661 2.776855 4 6 0 1.056094 -2.172808 2.507726 5 6 0 2.136095 -1.635276 3.186863 6 6 0 1.969252 -0.637514 4.132223 7 1 0 -0.343281 -1.014448 0.738776 8 1 0 -0.558521 0.573685 2.539909 9 1 0 3.121952 -1.791551 2.783163 10 1 0 1.047416 -0.573880 4.678548 11 1 0 2.826097 -0.211560 4.619203 12 1 0 1.449075 -0.713874 0.620212 13 1 0 1.394619 1.726670 3.474496 14 1 0 2.469892 0.901721 2.281120 15 1 0 0.097487 -2.194675 2.989970 16 1 0 1.232334 -2.975014 1.814670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384670 0.000000 3 C 2.413519 1.381763 0.000000 4 C 2.091983 2.671536 3.137199 0.000000 5 C 2.740432 2.862472 2.659703 1.384402 0.000000 6 C 3.263078 2.738455 2.112644 2.414534 1.384583 7 H 1.074167 2.116735 3.369155 2.535594 3.539189 8 H 2.114361 1.076796 2.117264 3.186101 3.543870 9 H 3.241626 3.537817 3.149804 2.118724 1.076712 10 H 3.519563 2.802628 2.462640 2.696130 2.130002 11 H 4.133579 3.519592 2.526947 3.381973 2.134167 12 H 1.072517 2.133081 2.705715 2.417775 2.812237 13 H 3.382997 2.134230 1.074499 4.031770 3.454735 14 H 2.684278 2.119562 1.074292 3.391593 2.714433 15 H 2.426496 2.747404 3.428295 1.073296 2.123115 16 H 2.524623 3.478792 4.020886 1.074673 2.120047 6 7 8 9 10 6 C 0.000000 7 H 4.123757 0.000000 8 H 3.223679 2.410928 0.000000 9 H 2.116715 4.097712 4.381711 0.000000 10 H 1.073454 4.201184 2.910278 3.062500 0.000000 11 H 1.073671 5.074180 4.049162 2.440275 1.816179 12 H 3.551146 1.821247 3.061615 2.939092 4.080567 13 H 2.520352 4.244783 2.453076 3.979887 2.619699 14 H 2.458957 3.736906 3.057101 2.816194 3.154125 15 H 2.689423 2.579745 2.880402 3.058213 2.525993 16 H 3.373131 2.735677 4.040593 2.430889 3.741850 11 12 13 14 15 11 H 0.000000 12 H 4.259159 0.000000 13 H 2.667624 3.755816 0.000000 14 H 2.613984 2.531961 1.805796 0.000000 15 H 3.745993 3.104080 4.158637 3.964649 0.000000 16 H 4.247607 2.566410 4.988706 4.096120 1.810563 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373860 0.843260 -0.238671 2 6 0 1.332793 -0.432049 0.299114 3 6 0 0.574665 -1.433789 -0.276235 4 6 0 -0.572697 1.439589 0.242682 5 6 0 -1.332838 0.419509 -0.303386 6 6 0 -1.375399 -0.837370 0.275850 7 1 0 1.958331 1.589876 0.266098 8 1 0 1.663307 -0.560361 1.315867 9 1 0 -1.663774 0.519342 -1.323103 10 1 0 -1.222186 -0.938964 1.333445 11 1 0 -1.943674 -1.622052 -0.186868 12 1 0 1.238178 0.984148 -1.293202 13 1 0 0.579363 -2.422811 0.143720 14 1 0 0.394475 -1.402745 -1.334853 15 1 0 -0.400122 1.449311 1.301969 16 1 0 -0.606206 2.409362 -0.219204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5946786 3.8969414 2.4345946 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 230.5600563272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.616838991 A.U. after 14 cycles Convg = 0.3315D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003075178 -0.006895031 0.011692661 2 6 -0.000563280 0.007222649 -0.001018665 3 6 0.000058243 0.000399508 0.002405424 4 6 -0.001861443 0.000734275 -0.004113435 5 6 0.002028237 -0.002611771 0.006946183 6 6 -0.001551892 0.002973095 -0.013614722 7 1 0.001566147 -0.002566097 -0.001900274 8 1 0.000540172 0.001204102 -0.000921662 9 1 -0.000428605 -0.001005009 0.001101604 10 1 0.001090236 -0.000304121 0.000891449 11 1 0.000086007 0.000064010 0.000919506 12 1 -0.001440442 0.002062219 -0.002679449 13 1 -0.000760618 -0.000322637 0.000769627 14 1 -0.000258730 0.000821067 0.000690781 15 1 0.000254492 -0.002325569 0.000654614 16 1 -0.001833704 0.000549311 -0.001823643 ------------------------------------------------------------------- Cartesian Forces: Max 0.013614722 RMS 0.003474239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007422610 RMS 0.001517221 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- -0.03487 0.00882 0.01257 0.02142 0.02263 Eigenvalues --- 0.02272 0.02417 0.02579 0.02750 0.03161 Eigenvalues --- 0.03196 0.03808 0.04380 0.05203 0.06660 Eigenvalues --- 0.06755 0.08902 0.09310 0.10005 0.11586 Eigenvalues --- 0.12200 0.12711 0.12863 0.14831 0.15342 Eigenvalues --- 0.15359 0.18940 0.23665 0.34414 0.34436 Eigenvalues --- 0.34437 0.34438 0.34441 0.34442 0.34451 Eigenvalues --- 0.34526 0.34597 0.34781 0.44258 0.46620 Eigenvalues --- 0.49090 0.503461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05819 -0.00446 0.00220 -0.08506 0.00640 R6 R7 R8 R9 R10 1 -0.12185 -0.00703 0.00425 0.06468 0.00336 R11 R12 R13 R14 R15 1 -0.00516 -0.05506 0.00565 0.00497 -0.00700 R16 A1 A2 A3 A4 1 0.01885 -0.05549 -0.01999 0.02168 -0.00812 A5 A6 A7 A8 A9 1 -0.01431 0.02148 -0.11079 0.08420 -0.00584 A10 A11 A12 A13 A14 1 0.02114 -0.08953 0.02499 0.10440 0.05685 A15 A16 A17 A18 A19 1 -0.04874 -0.03938 -0.04616 0.00436 0.00931 A20 A21 A22 A23 A24 1 0.00716 -0.00534 -0.00552 0.06654 0.03923 A25 A26 A27 A28 A29 1 0.13094 -0.06548 0.02841 -0.17163 -0.05135 A30 D1 D2 D3 D4 1 -0.00084 0.08312 0.08295 -0.03297 -0.03314 D5 D6 D7 D8 D9 1 0.17569 0.19836 -0.02403 0.16981 0.19248 D10 D11 D12 D13 D14 1 -0.02990 0.19434 0.08268 0.12790 0.19620 D15 D16 D17 D18 D19 1 0.08453 0.12976 0.10666 -0.00500 0.04022 D20 D21 D22 D23 D24 1 0.20710 0.16597 0.02586 -0.01528 0.18066 D25 D26 D27 D28 D29 1 0.13952 -0.08311 0.17581 -0.03997 0.21894 D30 D31 D32 D33 D34 1 0.12224 0.12207 0.27847 0.18963 0.20331 D35 D36 D37 D38 D39 1 0.19344 0.10461 0.11829 0.19605 0.10721 D40 D41 D42 1 0.12089 0.11898 0.16212 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02941 0.05819 -0.00045 -0.03487 2 R2 0.00152 -0.00446 -0.00051 0.00882 3 R3 0.00103 0.00220 -0.00909 0.01257 4 R4 -0.03158 -0.08506 -0.00011 0.02142 5 R5 -0.00020 0.00640 0.00198 0.02263 6 R6 0.64912 -0.12185 0.00070 0.02272 7 R7 -0.00202 -0.00703 0.00013 0.02417 8 R8 -0.00155 0.00425 -0.00311 0.02579 9 R9 -0.03059 0.06468 0.00162 0.02750 10 R10 -0.00156 0.00336 -0.00502 0.03161 11 R11 -0.00202 -0.00516 0.00082 0.03196 12 R12 0.03122 -0.05506 0.00150 0.03808 13 R13 -0.00020 0.00565 -0.00242 0.04380 14 R14 0.00104 0.00497 0.00171 0.05203 15 R15 0.00152 -0.00700 0.00078 0.06660 16 R16 -0.66293 0.01885 -0.00005 0.06755 17 A1 0.00207 -0.05549 -0.00043 0.08902 18 A2 -0.01150 -0.01999 0.00001 0.09310 19 A3 -0.01640 0.02168 0.00086 0.10005 20 A4 0.00159 -0.00812 0.00124 0.11586 21 A5 0.00645 -0.01431 0.00004 0.12200 22 A6 -0.00878 0.02148 -0.00024 0.12711 23 A7 -0.07573 -0.11079 -0.00050 0.12863 24 A8 0.00324 0.08420 -0.00022 0.14831 25 A9 0.00984 -0.00584 -0.00046 0.15342 26 A10 0.01848 0.02114 0.00018 0.15359 27 A11 -0.00718 -0.08953 -0.00214 0.18940 28 A12 0.01640 0.02499 0.00238 0.23665 29 A13 -0.07596 0.10440 0.00043 0.34414 30 A14 -0.00814 0.05685 0.00003 0.34436 31 A15 0.01694 -0.04874 -0.00010 0.34437 32 A16 0.01093 -0.03938 -0.00001 0.34438 33 A17 0.00350 -0.04616 0.00005 0.34441 34 A18 0.01640 0.00436 0.00013 0.34442 35 A19 -0.00096 0.00931 0.00059 0.34451 36 A20 -0.00732 0.00716 0.00005 0.34526 37 A21 0.00761 -0.00534 -0.00003 0.34597 38 A22 -0.01012 -0.00552 -0.00119 0.34781 39 A23 0.00206 0.06654 0.00349 0.44258 40 A24 -0.01629 0.03923 -0.00028 0.46620 41 A25 0.07276 0.13094 -0.00081 0.49090 42 A26 -0.01468 -0.06548 0.00608 0.50346 43 A27 0.00585 0.02841 0.000001000.00000 44 A28 0.07354 -0.17163 0.000001000.00000 45 A29 0.00460 -0.05135 0.000001000.00000 46 A30 -0.01612 -0.00084 0.000001000.00000 47 D1 0.05192 0.08312 0.000001000.00000 48 D2 0.05617 0.08295 0.000001000.00000 49 D3 -0.01099 -0.03297 0.000001000.00000 50 D4 -0.00674 -0.03314 0.000001000.00000 51 D5 0.06907 0.17569 0.000001000.00000 52 D6 0.06284 0.19836 0.000001000.00000 53 D7 -0.00348 -0.02403 0.000001000.00000 54 D8 0.06737 0.16981 0.000001000.00000 55 D9 0.06114 0.19248 0.000001000.00000 56 D10 -0.00518 -0.02990 0.000001000.00000 57 D11 0.00183 0.19434 0.000001000.00000 58 D12 0.03913 0.08268 0.000001000.00000 59 D13 0.09014 0.12790 0.000001000.00000 60 D14 -0.08850 0.19620 0.000001000.00000 61 D15 -0.05120 0.08453 0.000001000.00000 62 D16 -0.00020 0.12976 0.000001000.00000 63 D17 -0.03762 0.10666 0.000001000.00000 64 D18 -0.00031 -0.00500 0.000001000.00000 65 D19 0.05069 0.04022 0.000001000.00000 66 D20 -0.06922 0.20710 0.000001000.00000 67 D21 -0.06796 0.16597 0.000001000.00000 68 D22 0.00330 0.02586 0.000001000.00000 69 D23 0.00456 -0.01528 0.000001000.00000 70 D24 -0.06112 0.18066 0.000001000.00000 71 D25 -0.05986 0.13952 0.000001000.00000 72 D26 0.01084 -0.08311 0.000001000.00000 73 D27 -0.05378 0.17581 0.000001000.00000 74 D28 0.00709 -0.03997 0.000001000.00000 75 D29 -0.05753 0.21894 0.000001000.00000 76 D30 0.06145 0.12224 0.000001000.00000 77 D31 0.06571 0.12207 0.000001000.00000 78 D32 -0.00108 0.27847 0.000001000.00000 79 D33 0.03959 0.18963 0.000001000.00000 80 D34 0.08882 0.20331 0.000001000.00000 81 D35 -0.08859 0.19344 0.000001000.00000 82 D36 -0.04792 0.10461 0.000001000.00000 83 D37 0.00131 0.11829 0.000001000.00000 84 D38 -0.04017 0.19605 0.000001000.00000 85 D39 0.00050 0.10721 0.000001000.00000 86 D40 0.04973 0.12089 0.000001000.00000 87 D41 -0.06149 0.11898 0.000001000.00000 88 D42 -0.06524 0.16212 0.000001000.00000 RFO step: Lambda0=5.905553561D-06 Lambda=-6.08014040D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.03117129 RMS(Int)= 0.00065177 Iteration 2 RMS(Cart)= 0.00076876 RMS(Int)= 0.00025732 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00025732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61665 0.00544 0.00000 0.01556 0.01556 2.63220 R2 2.02988 0.00044 0.00000 0.00188 0.00188 2.03176 R3 2.02676 0.00006 0.00000 0.00190 0.00190 2.02866 R4 2.61115 -0.00006 0.00000 0.00399 0.00382 2.61497 R5 2.03485 -0.00064 0.00000 -0.00172 -0.00172 2.03313 R6 5.92845 0.00205 0.00000 -0.00236 -0.00208 5.92637 R7 2.03051 0.00034 0.00000 0.00171 0.00171 2.03222 R8 2.03012 -0.00056 0.00000 -0.00030 -0.00030 2.02982 R9 2.61614 0.00416 0.00000 0.01354 0.01337 2.62951 R10 2.02824 0.00011 0.00000 0.00202 0.00202 2.03026 R11 2.03084 0.00047 0.00000 0.00186 0.00186 2.03270 R12 2.61648 -0.00156 0.00000 -0.00069 -0.00068 2.61581 R13 2.03469 -0.00066 0.00000 -0.00180 -0.00180 2.03290 R14 2.02853 -0.00050 0.00000 -0.00014 -0.00014 2.02839 R15 2.02894 0.00051 0.00000 0.00231 0.00231 2.03126 R16 6.16632 -0.00742 0.00000 -0.17244 -0.17257 5.99375 A1 2.06439 0.00052 0.00000 -0.00504 -0.00571 2.05868 A2 2.09336 0.00010 0.00000 -0.01039 -0.01155 2.08181 A3 2.02591 -0.00145 0.00000 -0.01820 -0.01910 2.00681 A4 2.12030 0.00014 0.00000 -0.00947 -0.00990 2.11041 A5 2.05712 -0.00002 0.00000 0.00157 0.00143 2.05855 A6 2.06598 -0.00053 0.00000 -0.00346 -0.00377 2.06220 A7 1.00958 -0.00190 0.00000 -0.00239 -0.00253 1.00705 A8 2.09689 0.00125 0.00000 0.00624 0.00627 2.10316 A9 2.07304 -0.00017 0.00000 0.00342 0.00341 2.07645 A10 2.46546 0.00095 0.00000 0.01003 0.00986 2.47531 A11 1.64605 -0.00004 0.00000 -0.00589 -0.00566 1.64039 A12 1.99596 -0.00056 0.00000 -0.00720 -0.00721 1.98874 A13 1.00118 -0.00034 0.00000 0.00843 0.00850 1.00968 A14 1.68378 0.00026 0.00000 0.00823 0.00840 1.69217 A15 2.44466 0.00061 0.00000 0.01124 0.01102 2.45569 A16 2.07631 0.00036 0.00000 -0.00340 -0.00356 2.07274 A17 2.06947 0.00049 0.00000 -0.00134 -0.00151 2.06796 A18 2.00537 -0.00088 0.00000 -0.01155 -0.01170 1.99367 A19 2.11852 0.00013 0.00000 -0.01100 -0.01142 2.10710 A20 2.06463 -0.00019 0.00000 0.00147 0.00113 2.06576 A21 2.06113 -0.00039 0.00000 -0.00190 -0.00204 2.05909 A22 2.08713 -0.00067 0.00000 -0.00618 -0.00641 2.08071 A23 2.09371 0.00122 0.00000 0.00341 0.00309 2.09680 A24 2.01637 -0.00085 0.00000 -0.01295 -0.01308 2.00329 A25 0.97569 0.00076 0.00000 0.02980 0.02965 1.00535 A26 2.40734 0.00076 0.00000 0.01876 0.01892 2.42626 A27 1.68716 0.00069 0.00000 0.01506 0.01527 1.70243 A28 0.97713 -0.00056 0.00000 0.01809 0.01784 0.99497 A29 1.65474 -0.00007 0.00000 -0.00162 -0.00163 1.65311 A30 2.42553 0.00123 0.00000 0.01931 0.01944 2.44498 D1 3.11205 -0.00077 0.00000 -0.01738 -0.01774 3.09431 D2 0.27470 0.00085 0.00000 0.02542 0.02518 0.29988 D3 -0.51189 -0.00303 0.00000 -0.09848 -0.09833 -0.61022 D4 2.93395 -0.00141 0.00000 -0.05568 -0.05542 2.87853 D5 -0.82383 0.00282 0.00000 0.07113 0.07083 -0.75300 D6 3.11268 0.00244 0.00000 0.06154 0.06145 -3.10905 D7 0.50054 0.00153 0.00000 0.05854 0.05840 0.55893 D8 2.01203 0.00127 0.00000 0.02896 0.02870 2.04073 D9 -0.33465 0.00089 0.00000 0.01937 0.01932 -0.31532 D10 -2.94679 -0.00002 0.00000 0.01637 0.01626 -2.93053 D11 -3.11377 -0.00024 0.00000 0.00120 0.00126 -3.11250 D12 -1.01234 0.00011 0.00000 -0.01054 -0.01058 -1.02293 D13 1.47861 -0.00035 0.00000 -0.00046 -0.00051 1.47810 D14 -1.37794 -0.00078 0.00000 0.00445 0.00452 -1.37342 D15 0.72348 -0.00043 0.00000 -0.00729 -0.00732 0.71616 D16 -3.06876 -0.00089 0.00000 0.00279 0.00275 -3.06600 D17 1.04846 -0.00061 0.00000 -0.00775 -0.00762 1.04084 D18 -3.13330 -0.00027 0.00000 -0.01949 -0.01947 3.13042 D19 -0.64235 -0.00073 0.00000 -0.00941 -0.00939 -0.65174 D20 0.85798 -0.00271 0.00000 -0.06156 -0.06125 0.79674 D21 -1.98190 -0.00097 0.00000 -0.01811 -0.01780 -1.99970 D22 -0.50998 -0.00256 0.00000 -0.08136 -0.08125 -0.59123 D23 2.93333 -0.00082 0.00000 -0.03791 -0.03780 2.89552 D24 -3.09554 -0.00221 0.00000 -0.04641 -0.04633 3.14131 D25 0.34776 -0.00047 0.00000 -0.00296 -0.00289 0.34488 D26 0.49208 0.00216 0.00000 0.06954 0.06953 0.56161 D27 -3.10222 0.00118 0.00000 0.02719 0.02723 -3.07499 D28 -2.95065 0.00045 0.00000 0.02675 0.02678 -2.92386 D29 -0.26176 -0.00052 0.00000 -0.01561 -0.01552 -0.27728 D30 0.82876 -0.00157 0.00000 -0.04609 -0.04672 0.78205 D31 -2.00859 0.00005 0.00000 -0.00329 -0.00380 -2.01238 D32 -3.10206 -0.00047 0.00000 0.00520 0.00508 -3.09699 D33 1.03879 0.00013 0.00000 0.01777 0.01758 1.05637 D34 -1.38854 0.00026 0.00000 0.01996 0.01986 -1.36868 D35 1.50623 -0.00166 0.00000 -0.00725 -0.00721 1.49903 D36 -0.63610 -0.00105 0.00000 0.00532 0.00530 -0.63080 D37 -3.06343 -0.00092 0.00000 0.00751 0.00758 -3.05585 D38 -0.97539 -0.00106 0.00000 -0.02703 -0.02691 -1.00230 D39 -3.11772 -0.00046 0.00000 -0.01446 -0.01440 -3.13212 D40 0.73813 -0.00033 0.00000 -0.01226 -0.01212 0.72602 D41 -0.80863 0.00211 0.00000 0.05252 0.05290 -0.75573 D42 2.03183 0.00041 0.00000 0.00973 0.01016 2.04199 Item Value Threshold Converged? Maximum Force 0.007423 0.000450 NO RMS Force 0.001517 0.000300 NO Maximum Displacement 0.096047 0.001800 NO RMS Displacement 0.031322 0.001200 NO Predicted change in Energy=-2.743483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559496 -0.661991 1.245814 2 6 0 0.419827 0.405037 2.130191 3 6 0 1.515322 0.922333 2.798882 4 6 0 1.051078 -2.162575 2.478025 5 6 0 2.135713 -1.646095 3.180183 6 6 0 1.964286 -0.616298 4.089144 7 1 0 -0.329294 -1.055047 0.785890 8 1 0 -0.559184 0.604155 2.529463 9 1 0 3.124174 -1.816849 2.791529 10 1 0 1.045583 -0.551611 4.640452 11 1 0 2.816284 -0.183127 4.580937 12 1 0 1.449432 -0.737169 0.650156 13 1 0 1.395461 1.726605 3.502640 14 1 0 2.475235 0.903902 2.317223 15 1 0 0.092766 -2.200958 2.962202 16 1 0 1.225493 -2.962459 1.780312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392903 0.000000 3 C 2.415721 1.383783 0.000000 4 C 2.002935 2.666852 3.136100 0.000000 5 C 2.682295 2.872959 2.669662 1.391478 0.000000 6 C 3.171758 2.695548 2.057603 2.412597 1.384225 7 H 1.075161 2.121361 3.371169 2.448543 3.486866 8 H 2.121868 1.075885 2.115987 3.201622 3.570648 9 H 3.209440 3.561972 3.176724 2.124979 1.075762 10 H 3.431039 2.758290 2.405108 2.696539 2.125715 11 H 4.055299 3.477802 2.467846 3.384731 2.136718 12 H 1.073521 2.134297 2.715753 2.351929 2.774557 13 H 3.390795 2.140566 1.075405 4.036602 3.468005 14 H 2.696293 2.123335 1.074136 3.384872 2.713385 15 H 2.352072 2.755072 3.435882 1.074366 2.128149 16 H 2.453853 3.480164 4.026549 1.075657 2.126254 6 7 8 9 10 6 C 0.000000 7 H 4.045306 0.000000 8 H 3.207805 2.417819 0.000000 9 H 2.114348 4.065633 4.415548 0.000000 10 H 1.073378 4.123273 2.892637 3.056122 0.000000 11 H 1.074894 5.005726 4.027672 2.442504 1.809615 12 H 3.479414 1.811998 3.060308 2.925055 4.014971 13 H 2.481279 4.253598 2.455118 4.006270 2.570467 14 H 2.389934 3.748046 3.056566 2.837001 3.091896 15 H 2.698839 2.495512 2.912209 3.060409 2.538647 16 H 3.373573 2.654140 4.057960 2.437206 3.744991 11 12 13 14 15 11 H 0.000000 12 H 4.198367 0.000000 13 H 2.613148 3.769584 0.000000 14 H 2.534236 2.554310 1.802212 0.000000 15 H 3.756261 3.054305 4.173109 3.966398 0.000000 16 H 4.254269 2.505857 4.998262 4.098644 1.805496 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.150064 1.055291 -0.240952 2 6 0 1.395489 -0.215787 0.273152 3 6 0 0.790877 -1.333335 -0.274922 4 6 0 -0.773765 1.335149 0.241035 5 6 0 -1.392771 0.202490 -0.278700 6 6 0 -1.169514 -1.044462 0.279284 7 1 0 1.610005 1.894561 0.248998 8 1 0 1.785223 -0.288534 1.273324 9 1 0 -1.775155 0.244696 -1.283322 10 1 0 -0.984368 -1.121036 1.333798 11 1 0 -1.603570 -1.920854 -0.166730 12 1 0 0.998258 1.174180 -1.297014 13 1 0 0.961737 -2.308085 0.145988 14 1 0 0.574514 -1.344558 -1.326982 15 1 0 -0.596190 1.387521 1.299329 16 1 0 -0.972731 2.286036 -0.220771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903205 4.0306289 2.4706012 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 231.8039595137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.618972078 A.U. after 14 cycles Convg = 0.2838D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004312533 -0.006872589 0.005104488 2 6 0.002378176 0.005654056 0.003748616 3 6 -0.000996867 0.001405214 -0.005326058 4 6 -0.006191152 0.003116325 -0.003756832 5 6 0.003049272 0.003256452 0.006703315 6 6 -0.000734232 -0.004280806 -0.003438722 7 1 0.001051739 -0.000851291 -0.002280205 8 1 -0.000158247 0.000570759 -0.000446082 9 1 -0.000016479 -0.000995915 0.000050904 10 1 0.000826476 -0.000368293 0.001178778 11 1 0.000308667 -0.001248888 0.000644599 12 1 -0.001566683 0.002863699 -0.003020971 13 1 -0.001643176 -0.000424125 -0.000061368 14 1 -0.000705470 0.001611130 -0.000578967 15 1 0.001209053 -0.003449687 0.002022055 16 1 -0.001123609 0.000013958 -0.000543551 ------------------------------------------------------------------- Cartesian Forces: Max 0.006872589 RMS 0.002852396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005841245 RMS 0.001947310 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- -0.04237 0.00514 0.00853 0.02133 0.02257 Eigenvalues --- 0.02303 0.02438 0.02634 0.02732 0.03216 Eigenvalues --- 0.03417 0.04116 0.04494 0.05893 0.06674 Eigenvalues --- 0.07060 0.08749 0.09175 0.09956 0.11473 Eigenvalues --- 0.12080 0.12711 0.12921 0.15146 0.15161 Eigenvalues --- 0.15453 0.19576 0.23977 0.34414 0.34436 Eigenvalues --- 0.34437 0.34439 0.34441 0.34443 0.34451 Eigenvalues --- 0.34526 0.34597 0.34785 0.44466 0.46654 Eigenvalues --- 0.49101 0.506391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.06814 -0.00215 0.00422 -0.08656 0.00560 R6 R7 R8 R9 R10 1 -0.11183 -0.00613 0.00365 0.07467 0.00463 R11 R12 R13 R14 R15 1 -0.00369 -0.06046 0.00502 0.00506 -0.00525 R16 A1 A2 A3 A4 1 -0.12461 -0.06406 -0.04789 -0.00597 -0.03011 A5 A6 A7 A8 A9 1 -0.00658 0.02474 -0.11007 0.08779 -0.01711 A10 A11 A12 A13 A14 1 0.02222 -0.06939 0.01552 0.12778 0.07952 A15 A16 A17 A18 A19 1 -0.04869 -0.05768 -0.05064 -0.00990 -0.01563 A20 A21 A22 A23 A24 1 0.01134 0.00484 -0.02055 0.07208 0.02082 A25 A26 A27 A28 A29 1 0.16882 -0.04711 0.06000 -0.14864 -0.03376 A30 D1 D2 D3 D4 1 0.02157 0.07716 0.11059 -0.14734 -0.11390 D5 D6 D7 D8 D9 1 0.22123 0.24347 0.05662 0.18165 0.20389 D10 D11 D12 D13 D14 1 0.01704 0.18523 0.03603 0.09784 0.19247 D15 D16 D17 D18 D19 1 0.04327 0.10508 0.12297 -0.02623 0.03558 D20 D21 D22 D23 D24 1 0.15395 0.15107 -0.08309 -0.08597 0.13213 D25 D26 D27 D28 D29 1 0.12925 0.01275 0.18143 0.01689 0.18557 D30 D31 D32 D33 D34 1 0.08598 0.11941 0.26275 0.21806 0.20538 D35 D36 D37 D38 D39 1 0.15876 0.11407 0.10139 0.12965 0.08496 D40 D41 D42 1 0.07227 0.15433 0.15846 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02821 0.06814 0.00723 -0.04237 2 R2 0.00170 -0.00215 -0.00573 0.00514 3 R3 0.00122 0.00422 0.00026 0.00853 4 R4 -0.03086 -0.08656 -0.00030 0.02133 5 R5 -0.00007 0.00560 0.00032 0.02257 6 R6 0.65544 -0.11183 0.00061 0.02303 7 R7 -0.00185 -0.00613 0.00003 0.02438 8 R8 -0.00138 0.00365 -0.00139 0.02634 9 R9 -0.02922 0.07467 0.00072 0.02732 10 R10 -0.00138 0.00463 -0.00020 0.03216 11 R11 -0.00185 -0.00369 -0.00241 0.03417 12 R12 0.03092 -0.06046 -0.00194 0.04116 13 R13 -0.00006 0.00502 -0.00044 0.04494 14 R14 0.00122 0.00506 0.00237 0.05893 15 R15 0.00170 -0.00525 0.00005 0.06674 16 R16 -0.65988 -0.12461 0.00369 0.07060 17 A1 0.00040 -0.06406 0.00124 0.08749 18 A2 -0.01395 -0.04789 0.00063 0.09175 19 A3 -0.01718 -0.00597 0.00074 0.09956 20 A4 0.00128 -0.03011 0.00148 0.11473 21 A5 0.00931 -0.00658 0.00020 0.12080 22 A6 -0.01093 0.02474 0.00022 0.12711 23 A7 -0.07380 -0.11007 0.00271 0.12921 24 A8 0.00169 0.08779 -0.00014 0.15146 25 A9 0.01086 -0.01711 0.00049 0.15161 26 A10 0.01581 0.02222 -0.00042 0.15453 27 A11 -0.00490 -0.06939 -0.00744 0.19576 28 A12 0.01653 0.01552 -0.00656 0.23977 29 A13 -0.07403 0.12778 0.00012 0.34414 30 A14 -0.00725 0.07952 0.00001 0.34436 31 A15 0.01434 -0.04869 0.00030 0.34437 32 A16 0.01306 -0.05768 0.00030 0.34439 33 A17 0.00271 -0.05064 0.00009 0.34441 34 A18 0.01684 -0.00990 0.00029 0.34443 35 A19 -0.00165 -0.01563 0.00024 0.34451 36 A20 -0.00919 0.01134 0.00024 0.34526 37 A21 0.01061 0.00484 0.00002 0.34597 38 A22 -0.01106 -0.02055 0.00019 0.34785 39 A23 0.00054 0.07208 -0.00171 0.44466 40 A24 -0.01660 0.02082 -0.00066 0.46654 41 A25 0.07314 0.16882 0.00099 0.49101 42 A26 -0.01343 -0.04711 0.01004 0.50639 43 A27 0.00655 0.06000 0.000001000.00000 44 A28 0.07406 -0.14864 0.000001000.00000 45 A29 0.00444 -0.03376 0.000001000.00000 46 A30 -0.01538 0.02157 0.000001000.00000 47 D1 0.05398 0.07716 0.000001000.00000 48 D2 0.05722 0.11059 0.000001000.00000 49 D3 -0.00941 -0.14734 0.000001000.00000 50 D4 -0.00616 -0.11390 0.000001000.00000 51 D5 0.06303 0.22123 0.000001000.00000 52 D6 0.05940 0.24347 0.000001000.00000 53 D7 -0.00714 0.05662 0.000001000.00000 54 D8 0.06368 0.18165 0.000001000.00000 55 D9 0.06006 0.20389 0.000001000.00000 56 D10 -0.00648 0.01704 0.000001000.00000 57 D11 0.00267 0.18523 0.000001000.00000 58 D12 0.03926 0.03603 0.000001000.00000 59 D13 0.09057 0.09784 0.000001000.00000 60 D14 -0.08852 0.19247 0.000001000.00000 61 D15 -0.05193 0.04327 0.000001000.00000 62 D16 -0.00062 0.10508 0.000001000.00000 63 D17 -0.03719 0.12297 0.000001000.00000 64 D18 -0.00060 -0.02623 0.000001000.00000 65 D19 0.05071 0.03558 0.000001000.00000 66 D20 -0.06290 0.15395 0.000001000.00000 67 D21 -0.06422 0.15107 0.000001000.00000 68 D22 0.00655 -0.08309 0.000001000.00000 69 D23 0.00523 -0.08597 0.000001000.00000 70 D24 -0.05748 0.13213 0.000001000.00000 71 D25 -0.05880 0.12925 0.000001000.00000 72 D26 0.00950 0.01275 0.000001000.00000 73 D27 -0.05629 0.18143 0.000001000.00000 74 D28 0.00702 0.01689 0.000001000.00000 75 D29 -0.05877 0.18557 0.000001000.00000 76 D30 0.06001 0.08598 0.000001000.00000 77 D31 0.06326 0.11941 0.000001000.00000 78 D32 -0.00226 0.26275 0.000001000.00000 79 D33 0.03741 0.21806 0.000001000.00000 80 D34 0.08782 0.20538 0.000001000.00000 81 D35 -0.08901 0.15876 0.000001000.00000 82 D36 -0.04934 0.11407 0.000001000.00000 83 D37 0.00107 0.10139 0.000001000.00000 84 D38 -0.03898 0.12965 0.000001000.00000 85 D39 0.00069 0.08496 0.000001000.00000 86 D40 0.05110 0.07227 0.000001000.00000 87 D41 -0.06101 0.15433 0.000001000.00000 88 D42 -0.06350 0.15846 0.000001000.00000 RFO step: Lambda0=1.199507909D-03 Lambda=-4.70715666D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.03480393 RMS(Int)= 0.00087014 Iteration 2 RMS(Cart)= 0.00084077 RMS(Int)= 0.00033735 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00033735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63220 0.00440 0.00000 0.00033 0.00044 2.63265 R2 2.03176 0.00042 0.00000 0.00233 0.00233 2.03409 R3 2.02866 0.00018 0.00000 0.00069 0.00069 2.02935 R4 2.61497 -0.00584 0.00000 0.00658 0.00666 2.62163 R5 2.03313 0.00008 0.00000 -0.00157 -0.00157 2.03156 R6 5.92637 0.00260 0.00000 0.03613 0.03600 5.96237 R7 2.03222 -0.00017 0.00000 0.00120 0.00120 2.03342 R8 2.02982 -0.00040 0.00000 -0.00187 -0.00187 2.02795 R9 2.62951 0.00481 0.00000 -0.00045 -0.00038 2.62914 R10 2.03026 -0.00004 0.00000 -0.00015 -0.00015 2.03011 R11 2.03270 0.00016 0.00000 0.00163 0.00163 2.03433 R12 2.61581 -0.00541 0.00000 0.00005 0.00016 2.61597 R13 2.03290 0.00012 0.00000 -0.00127 -0.00127 2.03163 R14 2.02839 -0.00012 0.00000 -0.00128 -0.00128 2.02711 R15 2.03126 0.00004 0.00000 0.00192 0.00192 2.03317 R16 5.99375 0.00047 0.00000 -0.03796 -0.03799 5.95576 A1 2.05868 -0.00245 0.00000 0.00391 0.00320 2.06188 A2 2.08181 0.00040 0.00000 -0.02548 -0.02641 2.05540 A3 2.00681 -0.00053 0.00000 -0.02043 -0.02178 1.98503 A4 2.11041 -0.00223 0.00000 -0.01455 -0.01446 2.09595 A5 2.05855 0.00072 0.00000 0.01056 0.01050 2.06905 A6 2.06220 0.00165 0.00000 0.00274 0.00270 2.06491 A7 1.00705 -0.00255 0.00000 0.00498 0.00514 1.01219 A8 2.10316 0.00161 0.00000 -0.00510 -0.00530 2.09787 A9 2.07645 -0.00076 0.00000 -0.01433 -0.01504 2.06140 A10 2.47531 0.00002 0.00000 -0.00963 -0.00971 2.46560 A11 1.64039 0.00137 0.00000 0.03637 0.03665 1.67703 A12 1.98874 -0.00060 0.00000 -0.00649 -0.00706 1.98169 A13 1.00968 0.00471 0.00000 0.01110 0.01139 1.02107 A14 1.69217 0.00150 0.00000 0.01879 0.01910 1.71127 A15 2.45569 -0.00220 0.00000 -0.00124 -0.00143 2.45426 A16 2.07274 0.00033 0.00000 -0.01899 -0.01944 2.05330 A17 2.06796 -0.00276 0.00000 0.00591 0.00572 2.07368 A18 1.99367 0.00017 0.00000 -0.01023 -0.01049 1.98318 A19 2.10710 -0.00216 0.00000 -0.01884 -0.01867 2.08843 A20 2.06576 0.00029 0.00000 0.00048 0.00037 2.06613 A21 2.05909 0.00197 0.00000 0.01309 0.01292 2.07201 A22 2.08071 -0.00085 0.00000 -0.01601 -0.01730 2.06341 A23 2.09680 0.00192 0.00000 0.00118 0.00032 2.09712 A24 2.00329 -0.00118 0.00000 -0.01980 -0.02058 1.98271 A25 1.00535 0.00486 0.00000 0.00875 0.00917 1.01452 A26 2.42626 -0.00148 0.00000 0.01914 0.01881 2.44507 A27 1.70243 0.00161 0.00000 0.02782 0.02797 1.73040 A28 0.99497 -0.00224 0.00000 0.02528 0.02573 1.02070 A29 1.65311 0.00105 0.00000 0.02323 0.02375 1.67686 A30 2.44498 0.00097 0.00000 0.01216 0.01178 2.45676 D1 3.09431 0.00309 0.00000 0.01175 0.01150 3.10581 D2 0.29988 0.00230 0.00000 0.01510 0.01487 0.31475 D3 -0.61022 -0.00196 0.00000 -0.07388 -0.07342 -0.68365 D4 2.87853 -0.00275 0.00000 -0.07053 -0.07005 2.80848 D5 -0.75300 -0.00014 0.00000 -0.01682 -0.01669 -0.76969 D6 -3.10905 0.00084 0.00000 -0.00782 -0.00770 -3.11675 D7 0.55893 0.00049 0.00000 0.04910 0.04889 0.60782 D8 2.04073 0.00047 0.00000 -0.01868 -0.01853 2.02219 D9 -0.31532 0.00145 0.00000 -0.00968 -0.00955 -0.32487 D10 -2.93053 0.00110 0.00000 0.04724 0.04704 -2.88349 D11 -3.11250 0.00036 0.00000 -0.02597 -0.02592 -3.13842 D12 -1.02293 -0.00125 0.00000 -0.06350 -0.06338 -1.08631 D13 1.47810 -0.00158 0.00000 -0.04914 -0.04906 1.42904 D14 -1.37342 0.00003 0.00000 -0.02451 -0.02460 -1.39801 D15 0.71616 -0.00159 0.00000 -0.06204 -0.06206 0.65410 D16 -3.06600 -0.00192 0.00000 -0.04768 -0.04774 -3.11374 D17 1.04084 0.00145 0.00000 0.01867 0.01861 1.05945 D18 3.13042 -0.00016 0.00000 -0.01886 -0.01886 3.11156 D19 -0.65174 -0.00049 0.00000 -0.00450 -0.00453 -0.65627 D20 0.79674 0.00292 0.00000 -0.03671 -0.03674 0.76000 D21 -1.99970 0.00216 0.00000 -0.02229 -0.02247 -2.02216 D22 -0.59123 -0.00205 0.00000 -0.08382 -0.08358 -0.67481 D23 2.89552 -0.00280 0.00000 -0.06939 -0.06931 2.82622 D24 3.14131 0.00194 0.00000 -0.03864 -0.03855 3.10276 D25 0.34488 0.00119 0.00000 -0.02422 -0.02428 0.32060 D26 0.56161 0.00048 0.00000 0.06047 0.06018 0.62179 D27 -3.07499 -0.00011 0.00000 -0.02316 -0.02318 -3.09817 D28 -2.92386 0.00091 0.00000 0.04370 0.04343 -2.88044 D29 -0.27728 0.00032 0.00000 -0.03993 -0.03994 -0.31721 D30 0.78205 0.00327 0.00000 -0.01083 -0.01102 0.77103 D31 -2.01238 0.00248 0.00000 -0.00747 -0.00765 -2.02003 D32 -3.09699 0.00003 0.00000 -0.04719 -0.04711 3.13909 D33 1.05637 0.00113 0.00000 -0.00307 -0.00318 1.05319 D34 -1.36868 0.00021 0.00000 -0.02297 -0.02288 -1.39156 D35 1.49903 -0.00206 0.00000 -0.05330 -0.05318 1.44585 D36 -0.63080 -0.00096 0.00000 -0.00918 -0.00925 -0.64004 D37 -3.05585 -0.00187 0.00000 -0.02908 -0.02895 -3.08480 D38 -1.00230 -0.00159 0.00000 -0.09799 -0.09802 -1.10032 D39 -3.13212 -0.00048 0.00000 -0.05387 -0.05409 3.09698 D40 0.72602 -0.00140 0.00000 -0.07376 -0.07379 0.65222 D41 -0.75573 -0.00003 0.00000 -0.00411 -0.00394 -0.75967 D42 2.04199 0.00040 0.00000 -0.02088 -0.02070 2.02129 Item Value Threshold Converged? Maximum Force 0.005841 0.000450 NO RMS Force 0.001947 0.000300 NO Maximum Displacement 0.160787 0.001800 NO RMS Displacement 0.034827 0.001200 NO Predicted change in Energy=-1.468638D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.581201 -0.650646 1.237250 2 6 0 0.415190 0.411199 2.123679 3 6 0 1.508934 0.927316 2.803356 4 6 0 1.038709 -2.178305 2.505085 5 6 0 2.137467 -1.672198 3.192285 6 6 0 1.969791 -0.611825 4.066247 7 1 0 -0.293497 -1.048455 0.752200 8 1 0 -0.566650 0.603236 2.517191 9 1 0 3.119565 -1.869582 2.801971 10 1 0 1.062956 -0.563521 4.637215 11 1 0 2.820000 -0.188184 4.571474 12 1 0 1.457769 -0.652084 0.616881 13 1 0 1.379256 1.732299 3.505527 14 1 0 2.454944 0.948307 2.297129 15 1 0 0.105583 -2.240611 3.033755 16 1 0 1.190457 -2.979091 1.801799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393136 0.000000 3 C 2.409011 1.387304 0.000000 4 C 2.037268 2.690684 3.155148 0.000000 5 C 2.699572 2.906665 2.702553 1.391279 0.000000 6 C 3.151652 2.690155 2.043585 2.399583 1.384311 7 H 1.076394 2.124566 3.370411 2.474660 3.500380 8 H 2.127917 1.075054 2.120134 3.211588 3.598000 9 H 3.221404 3.602178 3.227503 2.124479 1.075091 10 H 3.435031 2.772642 2.405105 2.674714 2.114608 11 H 4.042664 3.483400 2.467687 3.376913 2.137829 12 H 1.073886 2.118485 2.697739 2.463793 2.852249 13 H 3.385320 2.141082 1.076038 4.050887 3.501943 14 H 2.681586 2.116404 1.073145 3.438702 2.787318 15 H 2.445737 2.820672 3.472498 1.074289 2.115840 16 H 2.472158 3.492665 4.045313 1.076521 2.130316 6 7 8 9 10 6 C 0.000000 7 H 4.036834 0.000000 8 H 3.210839 2.432672 0.000000 9 H 2.121868 4.065071 4.447934 0.000000 10 H 1.072701 4.143486 2.917437 3.050173 0.000000 11 H 1.075909 5.002078 4.039285 2.459264 1.797889 12 H 3.487393 1.800654 3.047176 3.003079 4.040644 13 H 2.481544 4.255762 2.457262 4.061677 2.579060 14 H 2.408145 3.731996 3.049185 2.938892 3.114363 15 H 2.682211 2.604994 2.967525 3.045566 2.510036 16 H 3.367348 2.651629 4.053675 2.439838 3.727039 11 12 13 14 15 11 H 0.000000 12 H 4.208287 0.000000 13 H 2.626832 3.746428 0.000000 14 H 2.568564 2.525637 1.797769 0.000000 15 H 3.734313 3.192664 4.198670 4.028810 0.000000 16 H 4.256250 2.624966 5.013535 4.155567 1.800005 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974598 -1.214069 0.256929 2 6 0 1.420546 -0.012089 -0.288232 3 6 0 1.002693 1.194776 0.253515 4 6 0 -0.997376 -1.192035 -0.254242 5 6 0 -1.428652 0.015249 0.286244 6 6 0 -0.977037 1.207462 -0.253189 7 1 0 1.291672 -2.131253 -0.208757 8 1 0 1.804384 -0.014491 -1.292425 9 1 0 -1.818203 0.016391 1.288277 10 1 0 -0.820959 1.257741 -1.313283 11 1 0 -1.273641 2.144972 0.183481 12 1 0 0.891220 -1.278259 1.325647 13 1 0 1.327791 2.124260 -0.180337 14 1 0 0.850493 1.247025 1.314527 15 1 0 -0.892980 -1.251247 -1.321806 16 1 0 -1.328411 -2.110899 0.198529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6110376 3.9585684 2.4523224 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 231.1541282336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.618420571 A.U. after 14 cycles Convg = 0.2422D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004494502 -0.000320839 0.003075123 2 6 0.002348995 0.000483484 0.004146118 3 6 -0.000689469 0.001022687 -0.004049391 4 6 0.000762987 -0.000681163 -0.004457581 5 6 0.001530774 0.004163551 -0.002645362 6 6 0.000744726 -0.000440382 0.004191037 7 1 0.000510506 -0.000893638 -0.000276835 8 1 -0.000566150 -0.000691591 0.000455742 9 1 0.000496633 0.000545812 -0.000337616 10 1 -0.001233281 0.001391805 0.000483783 11 1 0.000749978 -0.000888491 -0.000823227 12 1 0.002370361 -0.004944734 0.002173602 13 1 -0.001584751 -0.001111608 0.000447856 14 1 0.001672965 -0.000550888 0.000619279 15 1 -0.002446902 0.002742260 -0.003071329 16 1 -0.000172870 0.000173735 0.000068799 ------------------------------------------------------------------- Cartesian Forces: Max 0.004944734 RMS 0.002093050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006802282 RMS 0.002209458 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 Eigenvalues --- 0.03167 -0.00332 0.00858 0.02111 0.02246 Eigenvalues --- 0.02358 0.02446 0.02604 -0.04067 0.03326 Eigenvalues --- 0.03711 0.04175 0.04850 0.06028 0.06727 Eigenvalues --- 0.08500 0.08769 0.09099 0.10001 0.11323 Eigenvalues --- 0.11907 0.12545 0.13061 0.15040 0.15153 Eigenvalues --- 0.15673 0.19718 0.25391 0.34414 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34443 0.34455 Eigenvalues --- 0.34537 0.34597 0.34806 0.44808 0.46654 Eigenvalues --- 0.49171 0.507321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00184 0.00120 0.00397 0.00389 0.00149 R6 R7 R8 R9 R10 1 0.56349 -0.00034 0.00228 -0.00218 0.00169 R11 R12 R13 R14 R15 1 -0.00170 0.00913 0.00148 0.00406 0.00146 R16 A1 A2 A3 A4 1 -0.49769 0.00632 0.04271 -0.03710 0.00074 A5 A6 A7 A8 A9 1 0.01158 0.01661 -0.07606 0.05106 0.03035 A10 A11 A12 A13 A14 1 -0.07055 0.02062 0.00426 -0.06168 0.03350 A15 A16 A17 A18 A19 1 -0.04053 -0.02120 0.03857 0.01091 -0.00005 A20 A21 A22 A23 A24 1 0.00690 0.02014 0.09207 0.00735 -0.05251 A25 A26 A27 A28 A29 1 0.06067 0.03193 -0.04314 0.05577 -0.06649 A30 D1 D2 D3 D4 1 0.03178 0.12024 0.02512 0.12564 0.03052 D5 D6 D7 D8 D9 1 0.02421 0.13952 -0.02107 0.11812 0.23344 D10 D11 D12 D13 D14 1 0.07284 0.00559 -0.03029 -0.00501 0.03158 D15 D16 D17 D18 D19 1 -0.00430 0.02098 -0.03487 -0.07076 -0.04547 D20 D21 D22 D23 D24 1 -0.02817 -0.11478 -0.04935 -0.13596 -0.09910 D25 D26 D27 D28 D29 1 -0.18571 -0.18254 -0.11078 -0.09837 -0.02661 D30 D31 D32 D33 D34 1 0.07577 -0.01935 -0.00441 -0.14469 0.05806 D35 D36 D37 D38 D39 1 -0.06786 -0.20814 -0.00539 0.06446 -0.07581 D40 D41 D42 1 0.12693 -0.06299 0.02118 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 0.8023 Tangent TS vect // Eig F Eigenval 1 R1 0.02922 -0.00184 0.00053 0.03167 2 R2 0.00178 0.00120 -0.00219 -0.00332 3 R3 0.00130 0.00397 0.00008 0.00858 4 R4 -0.02938 0.00389 -0.00039 0.02111 5 R5 0.00000 0.00149 0.00015 0.02246 6 R6 0.65714 0.56349 0.00007 0.02358 7 R7 -0.00177 -0.00034 -0.00003 0.02446 8 R8 -0.00130 0.00228 -0.00094 0.02604 9 R9 -0.02883 -0.00218 0.00664 -0.04067 10 R10 -0.00130 0.00169 0.00025 0.03326 11 R11 -0.00177 -0.00170 0.00341 0.03711 12 R12 0.02882 0.00913 -0.00143 0.04175 13 R13 0.00000 0.00148 -0.00293 0.04850 14 R14 0.00131 0.00406 -0.00172 0.06028 15 R15 0.00178 0.00146 0.00140 0.06727 16 R16 -0.65696 -0.49769 0.00594 0.08500 17 A1 -0.00175 0.00632 0.00627 0.08769 18 A2 -0.01719 0.04271 -0.00097 0.09099 19 A3 -0.01726 -0.03710 -0.00194 0.10001 20 A4 -0.00047 0.00074 -0.00081 0.11323 21 A5 0.01037 0.01158 0.00002 0.11907 22 A6 -0.00994 0.01661 -0.00015 0.12545 23 A7 -0.07449 -0.07606 -0.00372 0.13061 24 A8 0.00168 0.05106 -0.00008 0.15040 25 A9 0.01388 0.03035 -0.00153 0.15153 26 A10 0.01589 -0.07055 -0.00185 0.15673 27 A11 -0.00695 0.02062 -0.00821 0.19718 28 A12 0.01689 0.00426 0.01144 0.25391 29 A13 -0.07397 -0.06168 0.00016 0.34414 30 A14 -0.00937 0.03350 0.00009 0.34437 31 A15 0.01531 -0.04053 0.00016 0.34437 32 A16 0.01646 -0.02120 0.00018 0.34439 33 A17 0.00150 0.03857 0.00006 0.34441 34 A18 0.01746 0.01091 0.00004 0.34443 35 A19 0.00017 -0.00005 -0.00057 0.34455 36 A20 -0.01061 0.00690 -0.00120 0.34537 37 A21 0.01043 0.02014 -0.00006 0.34597 38 A22 -0.01405 0.09207 0.00190 0.34806 39 A23 -0.00082 0.00735 0.00530 0.44808 40 A24 -0.01721 -0.05251 -0.00047 0.46654 41 A25 0.07454 0.06067 0.00420 0.49171 42 A26 -0.01465 0.03193 -0.00170 0.50732 43 A27 0.00963 -0.04314 0.000001000.00000 44 A28 0.07445 0.05577 0.000001000.00000 45 A29 0.00716 -0.06649 0.000001000.00000 46 A30 -0.01652 0.03178 0.000001000.00000 47 D1 0.05626 0.12024 0.000001000.00000 48 D2 0.05833 0.02512 0.000001000.00000 49 D3 -0.00724 0.12564 0.000001000.00000 50 D4 -0.00518 0.03052 0.000001000.00000 51 D5 0.06138 0.02421 0.000001000.00000 52 D6 0.05792 0.13952 0.000001000.00000 53 D7 -0.00798 -0.02107 0.000001000.00000 54 D8 0.06333 0.11812 0.000001000.00000 55 D9 0.05987 0.23344 0.000001000.00000 56 D10 -0.00604 0.07284 0.000001000.00000 57 D11 0.00097 0.00559 0.000001000.00000 58 D12 0.03810 -0.03029 0.000001000.00000 59 D13 0.08973 -0.00501 0.000001000.00000 60 D14 -0.08919 0.03158 0.000001000.00000 61 D15 -0.05206 -0.00430 0.000001000.00000 62 D16 -0.00043 0.02098 0.000001000.00000 63 D17 -0.03747 -0.03487 0.000001000.00000 64 D18 -0.00034 -0.07076 0.000001000.00000 65 D19 0.05129 -0.04547 0.000001000.00000 66 D20 -0.06187 -0.02817 0.000001000.00000 67 D21 -0.06399 -0.11478 0.000001000.00000 68 D22 0.00719 -0.04935 0.000001000.00000 69 D23 0.00506 -0.13596 0.000001000.00000 70 D24 -0.05686 -0.09910 0.000001000.00000 71 D25 -0.05899 -0.18571 0.000001000.00000 72 D26 0.00785 -0.18254 0.000001000.00000 73 D27 -0.05804 -0.11078 0.000001000.00000 74 D28 0.00567 -0.09837 0.000001000.00000 75 D29 -0.06023 -0.02661 0.000001000.00000 76 D30 0.06223 0.07577 0.000001000.00000 77 D31 0.06430 -0.01935 0.000001000.00000 78 D32 -0.00092 -0.00441 0.000001000.00000 79 D33 0.03722 -0.14469 0.000001000.00000 80 D34 0.08863 0.05806 0.000001000.00000 81 D35 -0.08918 -0.06786 0.000001000.00000 82 D36 -0.05105 -0.20814 0.000001000.00000 83 D37 0.00036 -0.00539 0.000001000.00000 84 D38 -0.03747 0.06446 0.000001000.00000 85 D39 0.00066 -0.07581 0.000001000.00000 86 D40 0.05207 0.12693 0.000001000.00000 87 D41 -0.06145 -0.06299 0.000001000.00000 88 D42 -0.06364 0.02118 0.000001000.00000 RFO step: Lambda0=3.167477861D-02 Lambda=-4.73382997D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.005 Iteration 1 RMS(Cart)= 0.03500981 RMS(Int)= 0.00043617 Iteration 2 RMS(Cart)= 0.00042101 RMS(Int)= 0.00015599 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00015599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63265 0.00189 0.00000 0.00051 0.00060 2.63325 R2 2.03409 0.00004 0.00000 -0.00031 -0.00031 2.03378 R3 2.02935 0.00069 0.00000 -0.00114 -0.00114 2.02821 R4 2.62163 -0.00141 0.00000 -0.00078 -0.00062 2.62100 R5 2.03156 0.00056 0.00000 -0.00046 -0.00046 2.03110 R6 5.96237 -0.00417 0.00000 -0.17049 -0.17070 5.79166 R7 2.03342 -0.00035 0.00000 0.00014 0.00014 2.03355 R8 2.02795 0.00117 0.00000 -0.00064 -0.00064 2.02731 R9 2.62914 0.00506 0.00000 0.00070 0.00086 2.63000 R10 2.03011 0.00045 0.00000 -0.00048 -0.00048 2.02963 R11 2.03433 -0.00020 0.00000 0.00055 0.00055 2.03488 R12 2.61597 0.00297 0.00000 -0.00235 -0.00225 2.61371 R13 2.03163 0.00048 0.00000 -0.00046 -0.00046 2.03117 R14 2.02711 0.00136 0.00000 -0.00116 -0.00116 2.02595 R15 2.03317 -0.00014 0.00000 -0.00039 -0.00039 2.03279 R16 5.95576 -0.00358 0.00000 0.14694 0.14692 6.10268 A1 2.06188 -0.00020 0.00000 -0.00167 -0.00189 2.05999 A2 2.05540 0.00131 0.00000 -0.01289 -0.01277 2.04264 A3 1.98503 0.00037 0.00000 0.01065 0.01062 1.99565 A4 2.09595 0.00282 0.00000 -0.00020 -0.00009 2.09585 A5 2.06905 -0.00276 0.00000 -0.00355 -0.00382 2.06523 A6 2.06491 -0.00039 0.00000 -0.00512 -0.00530 2.05960 A7 1.01219 -0.00577 0.00000 0.02265 0.02280 1.03500 A8 2.09787 0.00219 0.00000 -0.01616 -0.01665 2.08121 A9 2.06140 0.00104 0.00000 -0.00899 -0.00925 2.05216 A10 2.46560 0.00229 0.00000 0.02148 0.02172 2.48732 A11 1.67703 -0.00024 0.00000 -0.00539 -0.00544 1.67159 A12 1.98169 -0.00090 0.00000 -0.00134 -0.00187 1.97982 A13 1.02107 -0.00024 0.00000 0.01865 0.01871 1.03978 A14 1.71127 -0.00048 0.00000 -0.01019 -0.01032 1.70095 A15 2.45426 -0.00036 0.00000 0.01232 0.01250 2.46675 A16 2.05330 0.00135 0.00000 0.00647 0.00653 2.05983 A17 2.07368 -0.00008 0.00000 -0.01127 -0.01146 2.06222 A18 1.98318 0.00004 0.00000 -0.00358 -0.00356 1.97961 A19 2.08843 0.00408 0.00000 0.00011 0.00020 2.08863 A20 2.06613 -0.00249 0.00000 -0.00237 -0.00252 2.06361 A21 2.07201 -0.00164 0.00000 -0.00606 -0.00629 2.06572 A22 2.06341 0.00090 0.00000 -0.02749 -0.02739 2.03602 A23 2.09712 0.00283 0.00000 -0.00289 -0.00320 2.09392 A24 1.98271 -0.00146 0.00000 0.01535 0.01500 1.99771 A25 1.01452 0.00043 0.00000 -0.01812 -0.01808 0.99644 A26 2.44507 0.00003 0.00000 -0.00887 -0.00909 2.43598 A27 1.73040 -0.00151 0.00000 0.01283 0.01273 1.74313 A28 1.02070 -0.00680 0.00000 -0.01659 -0.01645 1.00425 A29 1.67686 0.00029 0.00000 0.02039 0.02025 1.69712 A30 2.45676 0.00276 0.00000 -0.00860 -0.00895 2.44781 D1 3.10581 -0.00041 0.00000 -0.03639 -0.03624 3.06957 D2 0.31475 0.00072 0.00000 -0.00723 -0.00713 0.30762 D3 -0.68365 0.00207 0.00000 -0.03873 -0.03870 -0.72235 D4 2.80848 0.00320 0.00000 -0.00957 -0.00960 2.79888 D5 -0.76969 0.00476 0.00000 -0.00637 -0.00633 -0.77602 D6 -3.11675 0.00384 0.00000 -0.04156 -0.04136 3.12508 D7 0.60782 -0.00019 0.00000 0.00808 0.00790 0.61572 D8 2.02219 0.00316 0.00000 -0.03516 -0.03506 1.98713 D9 -0.32487 0.00225 0.00000 -0.07035 -0.07009 -0.39496 D10 -2.88349 -0.00179 0.00000 -0.02070 -0.02083 -2.90431 D11 -3.13842 0.00190 0.00000 -0.00175 -0.00172 -3.14014 D12 -1.08631 0.00383 0.00000 0.00921 0.00917 -1.07714 D13 1.42904 0.00214 0.00000 0.00084 0.00077 1.42981 D14 -1.39801 -0.00213 0.00000 -0.01125 -0.01120 -1.40921 D15 0.65410 -0.00020 0.00000 -0.00030 -0.00030 0.65380 D16 -3.11374 -0.00189 0.00000 -0.00866 -0.00870 -3.12244 D17 1.05945 -0.00085 0.00000 0.01074 0.01084 1.07029 D18 3.11156 0.00109 0.00000 0.02169 0.02174 3.13330 D19 -0.65627 -0.00060 0.00000 0.01332 0.01334 -0.64294 D20 0.76000 0.00038 0.00000 0.00690 0.00687 0.76687 D21 -2.02216 0.00088 0.00000 0.03360 0.03353 -1.98864 D22 -0.67481 0.00209 0.00000 0.01342 0.01338 -0.66142 D23 2.82622 0.00260 0.00000 0.04012 0.04004 2.86626 D24 3.10276 -0.00006 0.00000 0.02830 0.02826 3.13103 D25 0.32060 0.00044 0.00000 0.05500 0.05492 0.37552 D26 0.62179 -0.00100 0.00000 0.05656 0.05638 0.67817 D27 -3.09817 0.00278 0.00000 0.03308 0.03295 -3.06522 D28 -2.88044 -0.00168 0.00000 0.03053 0.03046 -2.84997 D29 -0.31721 0.00211 0.00000 0.00705 0.00704 -0.31017 D30 0.77103 -0.00057 0.00000 -0.02382 -0.02367 0.74736 D31 -2.02003 0.00056 0.00000 0.00534 0.00544 -2.01459 D32 3.13909 0.00177 0.00000 0.00065 0.00060 3.13969 D33 1.05319 -0.00065 0.00000 0.04289 0.04312 1.09631 D34 -1.39156 -0.00241 0.00000 -0.01943 -0.01930 -1.41086 D35 1.44585 0.00162 0.00000 0.01956 0.01936 1.46521 D36 -0.64004 -0.00079 0.00000 0.06181 0.06187 -0.57817 D37 -3.08480 -0.00256 0.00000 -0.00051 -0.00055 -3.08534 D38 -1.10032 0.00419 0.00000 -0.02005 -0.02023 -1.12055 D39 3.09698 0.00177 0.00000 0.02220 0.02228 3.11926 D40 0.65222 0.00001 0.00000 -0.04012 -0.04014 0.61209 D41 -0.75967 0.00378 0.00000 0.02009 0.01988 -0.73979 D42 2.02129 0.00310 0.00000 -0.00594 -0.00604 2.01525 Item Value Threshold Converged? Maximum Force 0.006802 0.000450 NO RMS Force 0.002209 0.000300 NO Maximum Displacement 0.113361 0.001800 NO RMS Displacement 0.035052 0.001200 NO Predicted change in Energy= 1.560333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566874 -0.653255 1.200990 2 6 0 0.411049 0.397494 2.102858 3 6 0 1.506335 0.880847 2.803154 4 6 0 1.043175 -2.134542 2.509877 5 6 0 2.143223 -1.655780 3.215291 6 6 0 1.983899 -0.606759 4.102525 7 1 0 -0.314969 -1.047161 0.726157 8 1 0 -0.567740 0.582060 2.506743 9 1 0 3.123678 -1.842620 2.816420 10 1 0 1.087507 -0.606148 4.690615 11 1 0 2.841572 -0.186498 4.597418 12 1 0 1.435827 -0.630969 0.571421 13 1 0 1.373469 1.702834 3.484840 14 1 0 2.452502 0.894398 2.297689 15 1 0 0.098513 -2.180623 3.018836 16 1 0 1.196760 -2.945425 1.818211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393456 0.000000 3 C 2.408938 1.386974 0.000000 4 C 2.033287 2.641297 3.064816 0.000000 5 C 2.747242 2.907554 2.647633 1.391735 0.000000 6 C 3.229401 2.735151 2.032094 2.399086 1.383118 7 H 1.076232 2.123543 3.368721 2.491708 3.550903 8 H 2.125639 1.074810 2.116347 3.158319 3.585985 9 H 3.249838 3.589656 3.167530 2.123130 1.074848 10 H 3.528563 2.856813 2.439074 2.663376 2.095912 11 H 4.114345 3.531476 2.478199 3.374453 2.134656 12 H 1.073282 2.110262 2.696515 2.484456 2.922447 13 H 3.379012 2.130737 1.076110 3.973047 3.456221 14 H 2.674616 2.110072 1.072805 3.347492 2.727830 15 H 2.420078 2.753794 3.376549 1.074033 2.120116 16 H 2.455964 3.445790 3.963118 1.076811 2.123866 6 7 8 9 10 6 C 0.000000 7 H 4.108359 0.000000 8 H 3.235842 2.426673 0.000000 9 H 2.116723 4.101980 4.427362 0.000000 10 H 1.072086 4.228281 2.986801 3.031083 0.000000 11 H 1.075705 5.068645 4.072471 2.448321 1.805973 12 H 3.573468 1.806225 3.038288 3.058915 4.133970 13 H 2.467464 4.245425 2.445629 4.010020 2.620508 14 H 2.393846 3.728037 3.043538 2.865454 3.137028 15 H 2.684420 2.590769 2.887655 3.050711 2.500385 16 H 3.362594 2.661073 4.003834 2.434258 3.706057 11 12 13 14 15 11 H 0.000000 12 H 4.287462 0.000000 13 H 2.638699 3.733435 0.000000 14 H 2.570694 2.518010 1.796444 0.000000 15 H 3.740699 3.190561 4.113868 3.939172 0.000000 16 H 4.247479 2.639763 4.941173 4.068296 1.797934 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418022 -0.736545 -0.251960 2 6 0 -1.313397 0.544597 0.286043 3 6 0 -0.416193 1.454190 -0.253740 4 6 0 0.416705 -1.450966 0.255620 5 6 0 1.322169 -0.542583 -0.284659 6 6 0 1.415167 0.730461 0.248000 7 1 0 -2.074870 -1.437039 0.233978 8 1 0 -1.646224 0.702504 1.295749 9 1 0 1.660473 -0.700203 -1.292629 10 1 0 1.338493 0.812506 1.314189 11 1 0 2.061605 1.458499 -0.209406 12 1 0 -1.395968 -0.819684 -1.321790 13 1 0 -0.357409 2.444822 0.162441 14 1 0 -0.259156 1.427088 -1.314642 15 1 0 0.276998 -1.451365 1.320528 16 1 0 0.357484 -2.432055 -0.184243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6655222 3.9350073 2.4570892 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 231.3904120527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.616513799 A.U. after 14 cycles Convg = 0.4458D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001404970 0.004962998 0.007921733 2 6 0.000156140 -0.002228319 0.006452765 3 6 0.000493710 0.009132608 -0.002171775 4 6 0.001616595 -0.008995164 -0.005275755 5 6 0.001550091 0.002108135 -0.008878085 6 6 -0.003223563 -0.001933317 0.000366208 7 1 0.001146730 -0.002102664 -0.000180656 8 1 -0.001130017 0.000153806 -0.000014180 9 1 0.000670527 -0.000663152 -0.000581484 10 1 -0.002249088 0.006132546 0.000798180 11 1 -0.000106315 0.000145185 -0.000549256 12 1 0.003124644 -0.007450758 0.001885917 13 1 -0.000563330 -0.000989309 0.001188123 14 1 0.002345955 0.000065493 0.000695117 15 1 -0.001674357 0.001778505 -0.001636075 16 1 -0.000752752 -0.000116593 -0.000020779 ------------------------------------------------------------------- Cartesian Forces: Max 0.009132608 RMS 0.003459088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011411683 RMS 0.002759477 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 Eigenvalues --- -0.04105 0.00030 0.00853 0.01822 0.02197 Eigenvalues --- 0.02344 0.02461 0.02596 0.03337 0.03377 Eigenvalues --- 0.03900 0.04175 0.04823 0.06031 0.06764 Eigenvalues --- 0.08455 0.09103 0.09861 0.10050 0.11349 Eigenvalues --- 0.11887 0.12522 0.13090 0.14936 0.15033 Eigenvalues --- 0.15748 0.19724 0.25797 0.34415 0.34437 Eigenvalues --- 0.34438 0.34440 0.34442 0.34443 0.34456 Eigenvalues --- 0.34541 0.34597 0.34829 0.45026 0.46821 Eigenvalues --- 0.49177 0.509901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.06340 -0.00238 0.00239 -0.09258 0.00451 R6 R7 R8 R9 R10 1 0.01213 -0.00693 0.00080 0.07036 0.00360 R11 R12 R13 R14 R15 1 -0.00456 -0.07627 0.00411 0.00157 -0.00529 R16 A1 A2 A3 A4 1 -0.13436 -0.06252 -0.05573 -0.01261 -0.03832 A5 A6 A7 A8 A9 1 0.00603 0.03155 -0.11159 0.11006 -0.01088 A10 A11 A12 A13 A14 1 -0.00618 -0.07159 0.02665 0.12045 0.09182 A15 A16 A17 A18 A19 1 -0.06640 -0.06613 -0.05192 -0.00553 -0.02441 A20 A21 A22 A23 A24 1 0.02294 0.01229 -0.00838 0.08725 0.02291 A25 A26 A27 A28 A29 1 0.17391 -0.04953 0.06095 -0.13321 -0.05601 A30 D1 D2 D3 D4 1 0.01690 0.10639 0.10151 -0.10059 -0.10546 D5 D6 D7 D8 D9 1 0.18865 0.24689 0.03004 0.18813 0.24637 D10 D11 D12 D13 D14 1 0.02952 0.16825 0.01599 0.08466 0.21988 D15 D16 D17 D18 D19 1 0.06762 0.13629 0.11311 -0.03915 0.02952 D20 D21 D22 D23 D24 1 0.16843 0.13493 -0.07159 -0.10508 0.12590 D25 D26 D27 D28 D29 1 0.09241 -0.03507 0.14849 0.00078 0.18434 D30 D31 D32 D33 D34 1 0.11987 0.11500 0.25765 0.20701 0.24357 D35 D36 D37 D38 D39 1 0.13986 0.08921 0.12578 0.13122 0.08058 D40 D41 D42 1 0.11714 0.11414 0.14999 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02890 0.06340 0.00434 -0.04105 2 R2 0.00150 -0.00238 -0.00201 0.00030 3 R3 0.00098 0.00239 0.00014 0.00853 4 R4 -0.02952 -0.09258 -0.00422 0.01822 5 R5 -0.00027 0.00451 0.00053 0.02197 6 R6 0.64766 0.01213 -0.00067 0.02344 7 R7 -0.00205 -0.00693 0.00000 0.02461 8 R8 -0.00163 0.00080 -0.00022 0.02596 9 R9 -0.02915 0.07036 0.00631 0.03337 10 R10 -0.00161 0.00360 0.00508 0.03377 11 R11 -0.00204 -0.00456 -0.00529 0.03900 12 R12 0.02830 -0.07627 -0.00096 0.04175 13 R13 -0.00027 0.00411 0.00000 0.04823 14 R14 0.00097 0.00157 -0.00262 0.06031 15 R15 0.00149 -0.00529 0.00122 0.06764 16 R16 -0.66623 -0.13436 0.00364 0.08455 17 A1 0.00025 -0.06252 -0.00267 0.09103 18 A2 -0.01931 -0.05573 0.01026 0.09861 19 A3 -0.01759 -0.01261 -0.00136 0.10050 20 A4 -0.00048 -0.03832 -0.00289 0.11349 21 A5 0.01082 0.00603 0.00150 0.11887 22 A6 -0.01179 0.03155 -0.00015 0.12522 23 A7 -0.07570 -0.11159 -0.00185 0.13090 24 A8 0.00544 0.11006 0.00123 0.14936 25 A9 0.01335 -0.01088 -0.00210 0.15033 26 A10 0.01701 -0.00618 -0.00228 0.15748 27 A11 -0.00872 -0.07159 -0.00504 0.19724 28 A12 0.01680 0.02665 0.01280 0.25797 29 A13 -0.07532 0.12045 0.00049 0.34415 30 A14 -0.00963 0.09182 0.00001 0.34437 31 A15 0.01675 -0.06640 -0.00011 0.34438 32 A16 0.01493 -0.06613 0.00034 0.34440 33 A17 0.00423 -0.05192 0.00025 0.34442 34 A18 0.01713 -0.00553 0.00029 0.34443 35 A19 0.00005 -0.02441 -0.00075 0.34456 36 A20 -0.01228 0.02294 -0.00157 0.34541 37 A21 0.01076 0.01229 -0.00007 0.34597 38 A22 -0.01721 -0.00838 0.00336 0.34829 39 A23 0.00107 0.08725 0.00945 0.45026 40 A24 -0.01763 0.02291 0.00623 0.46821 41 A25 0.07308 0.17391 0.00449 0.49177 42 A26 -0.01265 -0.04953 0.00455 0.50990 43 A27 0.01023 0.06095 0.000001000.00000 44 A28 0.07353 -0.13321 0.000001000.00000 45 A29 0.00841 -0.05601 0.000001000.00000 46 A30 -0.01429 0.01690 0.000001000.00000 47 D1 0.04956 0.10639 0.000001000.00000 48 D2 0.05629 0.10151 0.000001000.00000 49 D3 -0.01365 -0.10059 0.000001000.00000 50 D4 -0.00692 -0.10546 0.000001000.00000 51 D5 0.06695 0.18865 0.000001000.00000 52 D6 0.06261 0.24689 0.000001000.00000 53 D7 -0.00225 0.03004 0.000001000.00000 54 D8 0.06506 0.18813 0.000001000.00000 55 D9 0.06072 0.24637 0.000001000.00000 56 D10 -0.00414 0.02952 0.000001000.00000 57 D11 0.00103 0.16825 0.000001000.00000 58 D12 0.03680 0.01599 0.000001000.00000 59 D13 0.08972 0.08466 0.000001000.00000 60 D14 -0.08914 0.21988 0.000001000.00000 61 D15 -0.05337 0.06762 0.000001000.00000 62 D16 -0.00045 0.13629 0.000001000.00000 63 D17 -0.03610 0.11311 0.000001000.00000 64 D18 -0.00033 -0.03915 0.000001000.00000 65 D19 0.05259 0.02952 0.000001000.00000 66 D20 -0.06797 0.16843 0.000001000.00000 67 D21 -0.06616 0.13493 0.000001000.00000 68 D22 0.00155 -0.07159 0.000001000.00000 69 D23 0.00336 -0.10508 0.000001000.00000 70 D24 -0.06211 0.12590 0.000001000.00000 71 D25 -0.06030 0.09241 0.000001000.00000 72 D26 0.01353 -0.03507 0.000001000.00000 73 D27 -0.05134 0.14849 0.000001000.00000 74 D28 0.00667 0.00078 0.000001000.00000 75 D29 -0.05820 0.18434 0.000001000.00000 76 D30 0.05574 0.11987 0.000001000.00000 77 D31 0.06247 0.11500 0.000001000.00000 78 D32 -0.00075 0.25765 0.000001000.00000 79 D33 0.03877 0.20701 0.000001000.00000 80 D34 0.08934 0.24357 0.000001000.00000 81 D35 -0.08917 0.13986 0.000001000.00000 82 D36 -0.04965 0.08921 0.000001000.00000 83 D37 0.00092 0.12578 0.000001000.00000 84 D38 -0.03920 0.13122 0.000001000.00000 85 D39 0.00032 0.08058 0.000001000.00000 86 D40 0.05089 0.11714 0.000001000.00000 87 D41 -0.05463 0.11414 0.000001000.00000 88 D42 -0.06149 0.14999 0.000001000.00000 RFO step: Lambda0=4.534430831D-04 Lambda=-6.33439179D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.03966506 RMS(Int)= 0.00086368 Iteration 2 RMS(Cart)= 0.00074681 RMS(Int)= 0.00032334 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00032334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63325 0.00306 0.00000 0.00141 0.00124 2.63449 R2 2.03378 -0.00009 0.00000 0.00183 0.00183 2.03562 R3 2.02821 0.00127 0.00000 0.00324 0.00324 2.03145 R4 2.62100 0.00053 0.00000 0.01276 0.01248 2.63349 R5 2.03110 0.00105 0.00000 0.00076 0.00076 2.03186 R6 5.79166 0.00363 0.00000 0.03339 0.03389 5.82556 R7 2.03355 0.00007 0.00000 0.00135 0.00135 2.03490 R8 2.02731 0.00174 0.00000 0.00297 0.00297 2.03028 R9 2.63000 0.00270 0.00000 0.00178 0.00151 2.63151 R10 2.02963 0.00062 0.00000 0.00117 0.00117 2.03080 R11 2.03488 -0.00001 0.00000 0.00121 0.00121 2.03608 R12 2.61371 0.00976 0.00000 0.02142 0.02124 2.63496 R13 2.03117 0.00094 0.00000 0.00070 0.00070 2.03186 R14 2.02595 0.00232 0.00000 0.00448 0.00448 2.03043 R15 2.03279 -0.00028 0.00000 0.00159 0.00159 2.03437 R16 6.10268 -0.01141 0.00000 -0.16336 -0.16346 5.93922 A1 2.05999 0.00031 0.00000 0.00658 0.00657 2.06655 A2 2.04264 0.00281 0.00000 0.01561 0.01562 2.05825 A3 1.99565 -0.00029 0.00000 -0.01871 -0.01874 1.97691 A4 2.09585 0.00236 0.00000 0.00286 0.00272 2.09857 A5 2.06523 -0.00272 0.00000 -0.00580 -0.00561 2.05962 A6 2.05960 0.00014 0.00000 -0.00141 -0.00157 2.05804 A7 1.03500 -0.00599 0.00000 -0.02607 -0.02564 1.00935 A8 2.08121 0.00289 0.00000 -0.02339 -0.02305 2.05817 A9 2.05216 0.00117 0.00000 0.00673 0.00686 2.05902 A10 2.48732 0.00252 0.00000 0.01099 0.00944 2.49676 A11 1.67159 -0.00025 0.00000 0.02918 0.02880 1.70039 A12 1.97982 -0.00139 0.00000 -0.00220 -0.00312 1.97670 A13 1.03978 -0.00313 0.00000 -0.00993 -0.01001 1.02977 A14 1.70095 -0.00057 0.00000 -0.00240 -0.00226 1.69868 A15 2.46675 0.00138 0.00000 0.00776 0.00764 2.47439 A16 2.05983 0.00028 0.00000 -0.00044 -0.00057 2.05927 A17 2.06222 0.00217 0.00000 0.01685 0.01693 2.07915 A18 1.97961 -0.00075 0.00000 -0.00997 -0.01000 1.96962 A19 2.08863 0.00384 0.00000 0.00756 0.00687 2.09550 A20 2.06361 -0.00250 0.00000 -0.01297 -0.01277 2.05084 A21 2.06572 -0.00127 0.00000 0.00062 0.00097 2.06669 A22 2.03602 0.00348 0.00000 0.02852 0.02845 2.06447 A23 2.09392 0.00179 0.00000 -0.02742 -0.02660 2.06732 A24 1.99771 -0.00206 0.00000 -0.01947 -0.02008 1.97762 A25 0.99644 -0.00101 0.00000 0.00865 0.00830 1.00474 A26 2.43598 -0.00022 0.00000 0.01928 0.01962 2.45559 A27 1.74313 -0.00092 0.00000 -0.01070 -0.01097 1.73215 A28 1.00425 -0.00558 0.00000 0.00286 0.00263 1.00688 A29 1.69712 0.00068 0.00000 0.00824 0.00798 1.70509 A30 2.44781 0.00145 0.00000 0.03007 0.03024 2.47805 D1 3.06957 -0.00073 0.00000 0.00458 0.00437 3.07394 D2 0.30762 -0.00009 0.00000 0.01760 0.01748 0.32510 D3 -0.72235 0.00356 0.00000 0.00311 0.00294 -0.71941 D4 2.79888 0.00419 0.00000 0.01613 0.01605 2.81493 D5 -0.77602 0.00507 0.00000 0.03792 0.03785 -0.73817 D6 3.12508 0.00401 0.00000 0.02350 0.02319 -3.13492 D7 0.61572 0.00010 0.00000 0.05529 0.05502 0.67074 D8 1.98713 0.00382 0.00000 0.02400 0.02388 2.01102 D9 -0.39496 0.00277 0.00000 0.00958 0.00923 -0.38573 D10 -2.90431 -0.00115 0.00000 0.04137 0.04106 -2.86325 D11 -3.14014 0.00176 0.00000 0.00788 0.00803 -3.13211 D12 -1.07714 0.00295 0.00000 0.01045 0.01045 -1.06668 D13 1.42981 0.00243 0.00000 -0.00507 -0.00507 1.42475 D14 -1.40921 -0.00169 0.00000 -0.06785 -0.06788 -1.47709 D15 0.65380 -0.00050 0.00000 -0.06528 -0.06546 0.58834 D16 -3.12244 -0.00102 0.00000 -0.08080 -0.08098 3.07977 D17 1.07029 -0.00104 0.00000 0.01258 0.01293 1.08323 D18 3.13330 0.00016 0.00000 0.01515 0.01536 -3.13453 D19 -0.64294 -0.00036 0.00000 -0.00037 -0.00016 -0.64310 D20 0.76687 -0.00130 0.00000 -0.04803 -0.04784 0.71903 D21 -1.98864 -0.00121 0.00000 -0.03455 -0.03430 -2.02294 D22 -0.66142 0.00158 0.00000 -0.03899 -0.03897 -0.70039 D23 2.86626 0.00168 0.00000 -0.02551 -0.02543 2.84083 D24 3.13103 -0.00084 0.00000 -0.04555 -0.04554 3.08549 D25 0.37552 -0.00074 0.00000 -0.03206 -0.03200 0.34352 D26 0.67817 -0.00269 0.00000 0.02290 0.02285 0.70102 D27 -3.06522 0.00223 0.00000 -0.01498 -0.01448 -3.07970 D28 -2.84997 -0.00306 0.00000 0.00642 0.00620 -2.84377 D29 -0.31017 0.00186 0.00000 -0.03145 -0.03113 -0.34130 D30 0.74736 -0.00022 0.00000 -0.01702 -0.01769 0.72967 D31 -2.01459 0.00041 0.00000 -0.00401 -0.00458 -2.01917 D32 3.13969 0.00152 0.00000 -0.01337 -0.01318 3.12651 D33 1.09631 -0.00324 0.00000 -0.04170 -0.04162 1.05469 D34 -1.41086 -0.00244 0.00000 -0.06827 -0.06861 -1.47947 D35 1.46521 0.00202 0.00000 -0.02353 -0.02329 1.44192 D36 -0.57817 -0.00273 0.00000 -0.05186 -0.05174 -0.62990 D37 -3.08534 -0.00193 0.00000 -0.07844 -0.07872 3.11912 D38 -1.12055 0.00559 0.00000 0.01107 0.01133 -1.10922 D39 3.11926 0.00084 0.00000 -0.01725 -0.01711 3.10215 D40 0.61209 0.00164 0.00000 -0.04383 -0.04410 0.56799 D41 -0.73979 0.00229 0.00000 0.03076 0.03112 -0.70867 D42 2.01525 0.00193 0.00000 0.01429 0.01447 2.02973 Item Value Threshold Converged? Maximum Force 0.011412 0.000450 NO RMS Force 0.002759 0.000300 NO Maximum Displacement 0.148834 0.001800 NO RMS Displacement 0.039785 0.001200 NO Predicted change in Energy=-2.876386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583542 -0.681055 1.248996 2 6 0 0.421205 0.390762 2.125581 3 6 0 1.513118 0.890895 2.832449 4 6 0 1.034947 -2.133519 2.475194 5 6 0 2.128475 -1.660553 3.196066 6 6 0 1.978446 -0.579255 4.063547 7 1 0 -0.290515 -1.084950 0.766026 8 1 0 -0.561617 0.575644 2.520505 9 1 0 3.108478 -1.873039 2.808080 10 1 0 1.088514 -0.527388 4.663370 11 1 0 2.852156 -0.198048 4.563807 12 1 0 1.457637 -0.691875 0.623327 13 1 0 1.344231 1.715454 3.504108 14 1 0 2.459825 0.942437 2.327099 15 1 0 0.084553 -2.181941 2.974476 16 1 0 1.178679 -2.935718 1.770413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394111 0.000000 3 C 2.417118 1.393581 0.000000 4 C 1.953710 2.621241 3.082752 0.000000 5 C 2.671576 2.875517 2.649673 1.392536 0.000000 6 C 3.142900 2.668641 1.973189 2.414289 1.394359 7 H 1.077203 2.129005 3.380408 2.403665 3.476769 8 H 2.123068 1.075214 2.121607 3.144939 3.562801 9 H 3.197948 3.579390 3.191410 2.116174 1.075216 10 H 3.454932 2.780049 2.354588 2.714892 2.125691 11 H 4.045724 3.493017 2.444672 3.377958 2.129167 12 H 1.074998 2.122042 2.718171 2.384621 2.829725 13 H 3.377490 2.122999 1.076823 3.996113 3.479562 14 H 2.705267 2.121538 1.074378 3.393187 2.764136 15 H 2.340711 2.729974 3.391650 1.074652 2.120982 16 H 2.389471 3.430070 3.985315 1.077449 2.135566 6 7 8 9 10 6 C 0.000000 7 H 4.034545 0.000000 8 H 3.188525 2.430898 0.000000 9 H 2.127685 4.042798 4.421351 0.000000 10 H 1.074456 4.171557 2.920870 3.055017 0.000000 11 H 1.076545 5.008604 4.053089 2.440056 1.796889 12 H 3.481241 1.797472 3.046847 2.982208 4.060203 13 H 2.445586 4.244026 2.428766 4.058855 2.537640 14 H 2.358500 3.756543 3.049763 2.928992 3.082051 15 H 2.709521 2.494257 2.868432 3.044212 2.568627 16 H 3.383933 2.567619 3.990105 2.435192 3.765286 11 12 13 14 15 11 H 0.000000 12 H 4.209029 0.000000 13 H 2.656744 3.755928 0.000000 14 H 2.541159 2.564799 1.796512 0.000000 15 H 3.757849 3.103797 4.130011 3.977782 0.000000 16 H 4.254222 2.535439 4.966539 4.122052 1.793059 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350770 -0.755687 0.256146 2 6 0 1.300550 0.535512 -0.267143 3 6 0 0.409165 1.470485 0.255662 4 6 0 -0.398379 -1.460580 -0.254331 5 6 0 -1.312383 -0.543723 0.258627 6 6 0 -1.359037 0.754345 -0.248403 7 1 0 2.004864 -1.472834 -0.211001 8 1 0 1.661241 0.688915 -1.268370 9 1 0 -1.688441 -0.719363 1.250504 10 1 0 -1.252356 0.890903 -1.308793 11 1 0 -2.034971 1.458385 0.205898 12 1 0 1.289109 -0.869214 1.323353 13 1 0 0.397287 2.454829 -0.180771 14 1 0 0.249786 1.475562 1.318140 15 1 0 -0.231308 -1.466055 -1.315902 16 1 0 -0.339334 -2.443246 0.183594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6057925 4.1272099 2.5013726 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 232.7458383381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.618190075 A.U. after 14 cycles Convg = 0.6254D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037908 0.004247359 -0.000866890 2 6 0.000851625 0.000303145 0.003830726 3 6 -0.001815440 0.006604896 -0.007967629 4 6 -0.003954362 -0.006407747 0.000443099 5 6 0.002324983 0.004476964 -0.003432068 6 6 -0.001455870 -0.007237942 0.002394593 7 1 0.000244128 0.000462809 -0.000087776 8 1 -0.000688165 0.000288956 0.000140705 9 1 0.001177291 0.000676401 0.000682244 10 1 -0.000315292 0.000391861 0.000178329 11 1 -0.000075777 0.001222009 -0.000820494 12 1 0.001296822 -0.002722828 0.001439245 13 1 0.000860854 -0.001579776 0.002136102 14 1 0.000847227 0.000040066 0.000292947 15 1 -0.000687622 -0.000150570 -0.000077880 16 1 0.001427503 -0.000615603 0.001714748 ------------------------------------------------------------------- Cartesian Forces: Max 0.007967629 RMS 0.002623233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005854881 RMS 0.001227307 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 Eigenvalues --- -0.04393 0.00394 0.00850 0.01814 0.02249 Eigenvalues --- 0.02313 0.02468 0.02731 0.03332 0.03352 Eigenvalues --- 0.03894 0.04112 0.04791 0.06142 0.06914 Eigenvalues --- 0.08913 0.09192 0.09738 0.10188 0.11318 Eigenvalues --- 0.11933 0.12534 0.13289 0.14923 0.14979 Eigenvalues --- 0.16067 0.20029 0.27022 0.34416 0.34437 Eigenvalues --- 0.34440 0.34441 0.34442 0.34446 0.34458 Eigenvalues --- 0.34545 0.34597 0.34826 0.45300 0.46833 Eigenvalues --- 0.49174 0.510671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.06743 -0.00135 0.00285 -0.08187 0.00317 R6 R7 R8 R9 R10 1 -0.00578 -0.00687 0.00038 0.06817 0.00209 R11 R12 R13 R14 R15 1 -0.00275 -0.06251 0.00278 0.00270 -0.00579 R16 A1 A2 A3 A4 1 -0.15341 -0.06300 -0.04882 -0.01152 -0.02337 A5 A6 A7 A8 A9 1 -0.00161 0.02571 -0.12329 0.12633 -0.00663 A10 A11 A12 A13 A14 1 0.01132 -0.08357 0.02397 0.11594 0.07918 A15 A16 A17 A18 A19 1 -0.06412 -0.06597 -0.04246 -0.00212 -0.01750 A20 A21 A22 A23 A24 1 0.00895 0.01734 -0.00122 0.10699 0.01859 A25 A26 A27 A28 A29 1 0.15948 -0.04997 0.06220 -0.13767 -0.07110 A30 D1 D2 D3 D4 1 0.02485 0.10024 0.09230 -0.09939 -0.10732 D5 D6 D7 D8 D9 1 0.19559 0.23907 0.00906 0.19753 0.24100 D10 D11 D12 D13 D14 1 0.01100 0.17823 0.03119 0.08472 0.23456 D15 D16 D17 D18 D19 1 0.08752 0.14105 0.10849 -0.03855 0.01498 D20 D21 D22 D23 D24 1 0.15126 0.12325 -0.07209 -0.10010 0.10906 D25 D26 D27 D28 D29 1 0.08105 -0.05713 0.15236 -0.03085 0.17865 D30 D31 D32 D33 D34 1 0.11555 0.10761 0.25136 0.18035 0.25290 D35 D36 D37 D38 D39 1 0.14621 0.07520 0.14774 0.13072 0.05971 D40 D41 D42 1 0.13225 0.12710 0.15339 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02939 0.06743 0.00244 -0.04393 2 R2 0.00168 -0.00135 0.00221 0.00394 3 R3 0.00120 0.00285 -0.00084 0.00850 4 R4 -0.02987 -0.08187 -0.00105 0.01814 5 R5 -0.00010 0.00317 0.00067 0.02249 6 R6 0.65528 -0.00578 0.00083 0.02313 7 R7 -0.00187 -0.00687 -0.00016 0.02468 8 R8 -0.00142 0.00038 0.00192 0.02731 9 R9 -0.02845 0.06817 0.00111 0.03332 10 R10 -0.00141 0.00209 0.00426 0.03352 11 R11 -0.00187 -0.00275 -0.00149 0.03894 12 R12 0.02847 -0.06251 -0.00076 0.04112 13 R13 -0.00010 0.00278 0.00041 0.04791 14 R14 0.00120 0.00270 0.00112 0.06142 15 R15 0.00168 -0.00579 0.00285 0.06914 16 R16 -0.66243 -0.15341 0.00153 0.08913 17 A1 -0.00144 -0.06300 -0.00042 0.09192 18 A2 -0.01753 -0.04882 -0.00210 0.09738 19 A3 -0.01732 -0.01152 0.00047 0.10188 20 A4 -0.00079 -0.02337 -0.00144 0.11318 21 A5 0.01265 -0.00161 -0.00042 0.11933 22 A6 -0.01248 0.02571 0.00051 0.12534 23 A7 -0.07352 -0.12329 0.00239 0.13289 24 A8 0.00587 0.12633 -0.00144 0.14923 25 A9 0.01485 -0.00663 -0.00035 0.14979 26 A10 0.01198 0.01132 -0.00240 0.16067 27 A11 -0.00768 -0.08357 0.00083 0.20029 28 A12 0.01650 0.02397 -0.00571 0.27022 29 A13 -0.07289 0.11594 -0.00009 0.34416 30 A14 -0.00746 0.07918 -0.00001 0.34437 31 A15 0.01384 -0.06412 0.00017 0.34440 32 A16 0.01581 -0.06597 -0.00022 0.34441 33 A17 0.00224 -0.04246 0.00009 0.34442 34 A18 0.01749 -0.00212 0.00046 0.34446 35 A19 0.00038 -0.01750 0.00020 0.34458 36 A20 -0.01350 0.00895 0.00003 0.34545 37 A21 0.01251 0.01734 -0.00001 0.34597 38 A22 -0.01614 -0.00122 0.00160 0.34826 39 A23 -0.00205 0.10699 -0.00311 0.45300 40 A24 -0.01721 0.01859 -0.00004 0.46833 41 A25 0.07316 0.15948 0.00223 0.49174 42 A26 -0.01191 -0.04997 -0.00304 0.51067 43 A27 0.00787 0.06220 0.000001000.00000 44 A28 0.07163 -0.13767 0.000001000.00000 45 A29 0.00698 -0.07110 0.000001000.00000 46 A30 -0.01129 0.02485 0.000001000.00000 47 D1 0.05293 0.10024 0.000001000.00000 48 D2 0.05738 0.09230 0.000001000.00000 49 D3 -0.01090 -0.09939 0.000001000.00000 50 D4 -0.00645 -0.10732 0.000001000.00000 51 D5 0.06183 0.19559 0.000001000.00000 52 D6 0.05703 0.23907 0.000001000.00000 53 D7 -0.00636 0.00906 0.000001000.00000 54 D8 0.06291 0.19753 0.000001000.00000 55 D9 0.05811 0.24100 0.000001000.00000 56 D10 -0.00528 0.01100 0.000001000.00000 57 D11 0.00071 0.17823 0.000001000.00000 58 D12 0.03691 0.03119 0.000001000.00000 59 D13 0.08943 0.08472 0.000001000.00000 60 D14 -0.08948 0.23456 0.000001000.00000 61 D15 -0.05328 0.08752 0.000001000.00000 62 D16 -0.00076 0.14105 0.000001000.00000 63 D17 -0.03620 0.10849 0.000001000.00000 64 D18 0.00000 -0.03855 0.000001000.00000 65 D19 0.05252 0.01498 0.000001000.00000 66 D20 -0.06044 0.15126 0.000001000.00000 67 D21 -0.06159 0.12325 0.000001000.00000 68 D22 0.00620 -0.07209 0.000001000.00000 69 D23 0.00505 -0.10010 0.000001000.00000 70 D24 -0.05808 0.10906 0.000001000.00000 71 D25 -0.05924 0.08105 0.000001000.00000 72 D26 0.01108 -0.05713 0.000001000.00000 73 D27 -0.05283 0.15236 0.000001000.00000 74 D28 0.00636 -0.03085 0.000001000.00000 75 D29 -0.05755 0.17865 0.000001000.00000 76 D30 0.05671 0.11555 0.000001000.00000 77 D31 0.06116 0.10761 0.000001000.00000 78 D32 -0.00093 0.25136 0.000001000.00000 79 D33 0.03671 0.18035 0.000001000.00000 80 D34 0.08853 0.25290 0.000001000.00000 81 D35 -0.08913 0.14621 0.000001000.00000 82 D36 -0.05149 0.07520 0.000001000.00000 83 D37 0.00034 0.14774 0.000001000.00000 84 D38 -0.03742 0.13072 0.000001000.00000 85 D39 0.00022 0.05971 0.000001000.00000 86 D40 0.05204 0.13225 0.000001000.00000 87 D41 -0.05650 0.12710 0.000001000.00000 88 D42 -0.06122 0.15339 0.000001000.00000 RFO step: Lambda0=1.350036970D-04 Lambda=-2.20046976D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.01991100 RMS(Int)= 0.00076753 Iteration 2 RMS(Cart)= 0.00072522 RMS(Int)= 0.00043914 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00043914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63449 -0.00059 0.00000 -0.01031 -0.01042 2.62407 R2 2.03562 -0.00033 0.00000 -0.00107 -0.00107 2.03454 R3 2.03145 0.00024 0.00000 -0.00214 -0.00214 2.02931 R4 2.63349 -0.00371 0.00000 0.00071 0.00061 2.63409 R5 2.03186 0.00073 0.00000 -0.00055 -0.00055 2.03131 R6 5.82556 0.00585 0.00000 0.09506 0.09511 5.92066 R7 2.03490 -0.00001 0.00000 -0.00134 -0.00134 2.03356 R8 2.03028 0.00061 0.00000 -0.00135 -0.00135 2.02893 R9 2.63151 0.00136 0.00000 -0.00813 -0.00823 2.62328 R10 2.03080 0.00058 0.00000 -0.00135 -0.00135 2.02945 R11 2.03608 -0.00047 0.00000 -0.00146 -0.00146 2.03462 R12 2.63496 -0.00198 0.00000 -0.00508 -0.00519 2.62977 R13 2.03186 0.00069 0.00000 -0.00054 -0.00054 2.03132 R14 2.03043 0.00038 0.00000 -0.00214 -0.00214 2.02829 R15 2.03437 -0.00001 0.00000 -0.00072 -0.00072 2.03366 R16 5.93922 0.00010 0.00000 0.04935 0.04949 5.98870 A1 2.06655 -0.00125 0.00000 0.01622 0.01565 2.08220 A2 2.05825 0.00050 0.00000 0.02220 0.02093 2.07918 A3 1.97691 0.00072 0.00000 0.01119 0.00960 1.98651 A4 2.09857 -0.00176 0.00000 0.01353 0.01294 2.11151 A5 2.05962 0.00059 0.00000 0.00149 0.00133 2.06095 A6 2.05804 0.00140 0.00000 -0.00034 -0.00047 2.05756 A7 1.00935 0.00129 0.00000 0.00126 0.00164 1.01099 A8 2.05817 -0.00086 0.00000 0.01566 0.01573 2.07389 A9 2.05902 0.00064 0.00000 0.01673 0.01624 2.07526 A10 2.49676 -0.00135 0.00000 -0.02224 -0.02261 2.47415 A11 1.70039 0.00008 0.00000 -0.01571 -0.01623 1.68416 A12 1.97670 0.00054 0.00000 0.00751 0.00596 1.98266 A13 1.02977 0.00060 0.00000 -0.01991 -0.01960 1.01017 A14 1.69868 0.00088 0.00000 -0.01902 -0.01876 1.67993 A15 2.47439 -0.00067 0.00000 -0.01950 -0.01958 2.45482 A16 2.05927 0.00043 0.00000 0.02505 0.02394 2.08321 A17 2.07915 -0.00087 0.00000 0.00825 0.00745 2.08660 A18 1.96962 -0.00005 0.00000 0.01492 0.01353 1.98315 A19 2.09550 -0.00056 0.00000 0.01266 0.01239 2.10789 A20 2.05084 0.00173 0.00000 0.00176 0.00156 2.05241 A21 2.06669 -0.00059 0.00000 -0.00103 -0.00127 2.06542 A22 2.06447 0.00093 0.00000 0.01155 0.01134 2.07581 A23 2.06732 -0.00115 0.00000 0.01398 0.01390 2.08122 A24 1.97762 0.00043 0.00000 0.00473 0.00372 1.98134 A25 1.00474 0.00225 0.00000 -0.01546 -0.01504 0.98970 A26 2.45559 -0.00063 0.00000 -0.00621 -0.00643 2.44916 A27 1.73215 -0.00093 0.00000 -0.03167 -0.03144 1.70072 A28 1.00688 0.00098 0.00000 0.00883 0.00916 1.01604 A29 1.70509 0.00076 0.00000 -0.02626 -0.02668 1.67842 A30 2.47805 -0.00168 0.00000 -0.00771 -0.00817 2.46988 D1 3.07394 0.00153 0.00000 0.01208 0.01171 3.08565 D2 0.32510 0.00056 0.00000 -0.02892 -0.02929 0.29581 D3 -0.71941 0.00174 0.00000 0.09475 0.09527 -0.62415 D4 2.81493 0.00077 0.00000 0.05376 0.05426 2.86919 D5 -0.73817 -0.00069 0.00000 -0.04448 -0.04436 -0.78253 D6 -3.13492 0.00048 0.00000 -0.01271 -0.01232 3.13595 D7 0.67074 -0.00022 0.00000 -0.07690 -0.07720 0.59354 D8 2.01102 0.00010 0.00000 -0.00312 -0.00304 2.00798 D9 -0.38573 0.00127 0.00000 0.02865 0.02900 -0.35673 D10 -2.86325 0.00057 0.00000 -0.03554 -0.03589 -2.89914 D11 -3.13211 -0.00003 0.00000 -0.01224 -0.01225 3.13882 D12 -1.06668 -0.00017 0.00000 0.03252 0.03246 -1.03423 D13 1.42475 0.00044 0.00000 -0.01025 -0.01014 1.41461 D14 -1.47709 0.00082 0.00000 0.02821 0.02792 -1.44918 D15 0.58834 0.00069 0.00000 0.07297 0.07262 0.66096 D16 3.07977 0.00129 0.00000 0.03020 0.03003 3.10979 D17 1.08323 -0.00050 0.00000 -0.04215 -0.04197 1.04126 D18 -3.13453 -0.00064 0.00000 0.00261 0.00274 -3.13179 D19 -0.64310 -0.00003 0.00000 -0.04016 -0.03985 -0.68295 D20 0.71903 0.00236 0.00000 0.02207 0.02182 0.74085 D21 -2.02294 0.00092 0.00000 -0.01398 -0.01425 -2.03718 D22 -0.70039 0.00111 0.00000 0.07706 0.07754 -0.62285 D23 2.84083 -0.00032 0.00000 0.04101 0.04147 2.88230 D24 3.08549 0.00192 0.00000 -0.00699 -0.00730 3.07819 D25 0.34352 0.00049 0.00000 -0.04304 -0.04337 0.30015 D26 0.70102 -0.00146 0.00000 -0.08328 -0.08346 0.61756 D27 -3.07970 -0.00097 0.00000 -0.03222 -0.03208 -3.11178 D28 -2.84377 0.00051 0.00000 -0.04624 -0.04646 -2.89023 D29 -0.34130 0.00099 0.00000 0.00482 0.00492 -0.33638 D30 0.72967 0.00152 0.00000 0.02742 0.02732 0.75699 D31 -2.01917 0.00056 0.00000 -0.01358 -0.01369 -2.03286 D32 3.12651 0.00057 0.00000 -0.01357 -0.01362 3.11290 D33 1.05469 0.00014 0.00000 -0.04271 -0.04260 1.01209 D34 -1.47947 0.00065 0.00000 0.02479 0.02460 -1.45487 D35 1.44192 -0.00027 0.00000 -0.02564 -0.02549 1.41643 D36 -0.62990 -0.00070 0.00000 -0.05479 -0.05447 -0.68437 D37 3.11912 -0.00019 0.00000 0.01272 0.01273 3.13185 D38 -1.10922 0.00143 0.00000 0.03515 0.03506 -1.07416 D39 3.10215 0.00100 0.00000 0.00601 0.00607 3.10822 D40 0.56799 0.00151 0.00000 0.07351 0.07327 0.64126 D41 -0.70867 -0.00245 0.00000 -0.04516 -0.04506 -0.75373 D42 2.02973 -0.00048 0.00000 -0.00812 -0.00806 2.02167 Item Value Threshold Converged? Maximum Force 0.005855 0.000450 NO RMS Force 0.001227 0.000300 NO Maximum Displacement 0.077923 0.001800 NO RMS Displacement 0.020012 0.001200 NO Predicted change in Energy=-1.068910D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570186 -0.648655 1.225394 2 6 0 0.416157 0.392624 2.131054 3 6 0 1.509497 0.906231 2.826596 4 6 0 1.042428 -2.174754 2.501683 5 6 0 2.132657 -1.662172 3.191398 6 6 0 1.983065 -0.586401 4.061413 7 1 0 -0.299629 -1.059316 0.741740 8 1 0 -0.564808 0.574219 2.531294 9 1 0 3.111929 -1.868989 2.799319 10 1 0 1.081185 -0.506193 4.637787 11 1 0 2.849541 -0.190935 4.562366 12 1 0 1.460868 -0.693692 0.627190 13 1 0 1.351336 1.716947 3.516337 14 1 0 2.466364 0.935942 2.340516 15 1 0 0.080868 -2.198305 2.979379 16 1 0 1.190028 -2.968699 1.789576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388599 0.000000 3 C 2.421533 1.393902 0.000000 4 C 2.044727 2.668522 3.133081 0.000000 5 C 2.708082 2.879737 2.667977 1.388182 0.000000 6 C 3.169086 2.672073 1.994239 2.416696 1.391613 7 H 1.076634 2.133230 3.388648 2.478451 3.504322 8 H 2.118728 1.074924 2.121362 3.184485 3.565600 9 H 3.229073 3.581711 3.204743 2.113035 1.074929 10 H 3.453382 2.744785 2.336409 2.710819 2.129301 11 H 4.066983 3.489008 2.452017 3.383432 2.134950 12 H 1.073866 2.129110 2.720203 2.425359 2.822130 13 H 3.384477 2.132464 1.076113 4.033644 3.483460 14 H 2.711076 2.131295 1.073662 3.424909 2.754188 15 H 2.391090 2.746814 3.420887 1.073939 2.131251 16 H 2.466802 3.466118 4.023997 1.076676 2.135572 6 7 8 9 10 6 C 0.000000 7 H 4.056423 0.000000 8 H 3.190605 2.437470 0.000000 9 H 2.124205 4.065455 4.422612 0.000000 10 H 1.073326 4.170345 2.883383 3.059591 0.000000 11 H 1.076164 5.026782 4.045800 2.448070 1.797821 12 H 3.475354 1.801707 3.055581 2.970770 4.032890 13 H 2.449817 4.258134 2.438800 4.058662 2.504592 14 H 2.347891 3.766677 3.058635 2.914599 3.045641 15 H 2.717974 2.539508 2.881765 3.054210 2.571808 16 H 3.386073 2.638708 4.022669 2.433649 3.766709 11 12 13 14 15 11 H 0.000000 12 H 4.203188 0.000000 13 H 2.641744 3.764352 0.000000 14 H 2.520574 2.569478 1.798836 0.000000 15 H 3.768413 3.114651 4.151098 3.990268 0.000000 16 H 4.261258 2.569076 4.996299 4.144730 1.799826 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204292 -1.010904 0.264666 2 6 0 1.383116 0.255196 -0.276832 3 6 0 0.721268 1.361934 0.252366 4 6 0 -0.740047 -1.361276 -0.262301 5 6 0 -1.397445 -0.259462 0.267684 6 6 0 -1.178385 1.015278 -0.245771 7 1 0 1.687930 -1.854643 -0.197220 8 1 0 1.760258 0.327520 -1.280821 9 1 0 -1.794109 -0.347497 1.262861 10 1 0 -1.009525 1.128671 -1.299648 11 1 0 -1.679990 1.855681 0.201715 12 1 0 1.075874 -1.112141 1.326009 13 1 0 0.889354 2.327933 -0.191042 14 1 0 0.537813 1.400315 1.309543 15 1 0 -0.545380 -1.400843 -1.317708 16 1 0 -0.879020 -2.329599 0.187440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5787797 4.0358754 2.4648408 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 231.6414695885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.618947017 A.U. after 14 cycles Convg = 0.3123D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000719117 0.006662813 0.002847938 2 6 0.000184747 -0.002058355 -0.004232064 3 6 0.004683492 -0.002687654 0.000084580 4 6 0.001950472 -0.002365225 0.002754368 5 6 -0.002911843 -0.003368655 -0.006438622 6 6 -0.005841734 0.005477448 0.000544082 7 1 0.000239335 0.000158586 0.000964368 8 1 -0.000843597 0.000473783 -0.000065970 9 1 0.001208677 0.000097900 0.000728690 10 1 0.000435244 -0.003369424 0.002859377 11 1 0.000226267 -0.000014335 -0.000792186 12 1 0.000889576 -0.001199898 0.001337113 13 1 -0.000134955 -0.000776914 0.000752828 14 1 -0.000688183 0.002669781 -0.002781308 15 1 0.000375795 0.000110767 0.000456932 16 1 0.000945824 0.000189379 0.000979872 ------------------------------------------------------------------- Cartesian Forces: Max 0.006662813 RMS 0.002475754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006298512 RMS 0.001638581 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 Eigenvalues --- -0.07031 0.00821 0.01330 0.01602 0.02299 Eigenvalues --- 0.02376 0.02446 0.02667 0.02990 0.03249 Eigenvalues --- 0.03943 0.04064 0.04815 0.06221 0.06747 Eigenvalues --- 0.09045 0.09303 0.09903 0.10202 0.11707 Eigenvalues --- 0.12064 0.12641 0.13622 0.15119 0.15187 Eigenvalues --- 0.15658 0.21218 0.27984 0.34418 0.34437 Eigenvalues --- 0.34440 0.34442 0.34443 0.34447 0.34469 Eigenvalues --- 0.34549 0.34597 0.34819 0.45447 0.46842 Eigenvalues --- 0.49158 0.529581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.11245 0.00433 0.00367 -0.09055 -0.00212 R6 R7 R8 R9 R10 1 -0.00316 -0.00396 -0.00425 0.10520 0.00705 R11 R12 R13 R14 R15 1 0.00260 -0.09723 -0.00254 -0.00579 -0.00286 R16 A1 A2 A3 A4 1 -0.08200 -0.10596 -0.03670 -0.01362 0.00608 A5 A6 A7 A8 A9 1 -0.01834 0.00377 -0.12979 0.12921 -0.00757 A10 A11 A12 A13 A14 1 0.03452 -0.09239 0.00647 0.15140 0.07556 A15 A16 A17 A18 A19 1 -0.02025 -0.05163 -0.08372 -0.00651 -0.00864 A20 A21 A22 A23 A24 1 -0.00520 0.00709 -0.00949 0.11404 0.01241 A25 A26 A27 A28 A29 1 0.17450 -0.02518 0.08573 -0.13701 -0.07888 A30 D1 D2 D3 D4 1 0.02986 0.09877 0.12522 -0.20481 -0.17836 D5 D6 D7 D8 D9 1 0.21348 0.23475 0.00393 0.18277 0.20404 D10 D11 D12 D13 D14 1 -0.02678 0.13672 -0.01346 0.09277 0.18211 D15 D16 D17 D18 D19 1 0.03193 0.13815 0.05476 -0.09542 0.01081 D20 D21 D22 D23 D24 1 0.08579 0.10481 -0.16441 -0.14539 0.11650 D25 D26 D27 D28 D29 1 0.13552 -0.02725 0.19170 -0.04893 0.17002 D30 D31 D32 D33 D34 1 0.06323 0.08968 0.20136 0.12850 0.21644 D35 D36 D37 D38 D39 1 0.16548 0.09262 0.18056 0.05798 -0.01488 D40 D41 D42 1 0.07307 0.16769 0.14600 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03104 0.11245 -0.00465 -0.07031 2 R2 0.00172 0.00433 0.00019 0.00821 3 R3 0.00124 0.00367 -0.00088 0.01330 4 R4 -0.02970 -0.09055 -0.00162 0.01602 5 R5 -0.00006 -0.00212 -0.00003 0.02299 6 R6 0.65598 -0.00316 -0.00053 0.02376 7 R7 -0.00183 -0.00396 0.00031 0.02446 8 R8 -0.00137 -0.00425 0.00128 0.02667 9 R9 -0.02990 0.10520 0.00306 0.02990 10 R10 -0.00137 0.00705 0.00066 0.03249 11 R11 -0.00183 0.00260 0.00071 0.03943 12 R12 0.02840 -0.09723 -0.00037 0.04064 13 R13 -0.00006 -0.00254 0.00060 0.04815 14 R14 0.00124 -0.00579 -0.00075 0.06221 15 R15 0.00172 -0.00286 0.00059 0.06747 16 R16 -0.65998 -0.08200 -0.00042 0.09045 17 A1 -0.00086 -0.10596 0.00156 0.09303 18 A2 -0.01402 -0.03670 0.00006 0.09903 19 A3 -0.01643 -0.01362 -0.00090 0.10202 20 A4 -0.00138 0.00608 0.00269 0.11707 21 A5 0.01097 -0.01834 -0.00025 0.12064 22 A6 -0.00988 0.00377 -0.00036 0.12641 23 A7 -0.07425 -0.12979 0.00259 0.13622 24 A8 0.00397 0.12921 0.00029 0.15119 25 A9 0.01287 -0.00757 -0.00067 0.15187 26 A10 0.01381 0.03452 0.00215 0.15658 27 A11 -0.00624 -0.09239 -0.00513 0.21218 28 A12 0.01648 0.00647 -0.00607 0.27984 29 A13 -0.07347 0.15140 -0.00023 0.34418 30 A14 -0.00552 0.07556 0.00002 0.34437 31 A15 0.01478 -0.02025 0.00004 0.34440 32 A16 0.01330 -0.05163 -0.00009 0.34442 33 A17 0.00051 -0.08372 0.00024 0.34443 34 A18 0.01686 -0.00651 -0.00039 0.34447 35 A19 0.00131 -0.00864 -0.00087 0.34469 36 A20 -0.01188 -0.00520 0.00022 0.34549 37 A21 0.01025 0.00709 0.00003 0.34597 38 A22 -0.01370 -0.00949 0.00158 0.34819 39 A23 -0.00160 0.11404 -0.00302 0.45447 40 A24 -0.01707 0.01241 -0.00007 0.46842 41 A25 0.07401 0.17450 0.00160 0.49158 42 A26 -0.01369 -0.02518 0.00981 0.52958 43 A27 0.00577 0.08573 0.000001000.00000 44 A28 0.07265 -0.13701 0.000001000.00000 45 A29 0.00574 -0.07888 0.000001000.00000 46 A30 -0.01340 0.02986 0.000001000.00000 47 D1 0.05521 0.09877 0.000001000.00000 48 D2 0.05807 0.12522 0.000001000.00000 49 D3 -0.00996 -0.20481 0.000001000.00000 50 D4 -0.00710 -0.17836 0.000001000.00000 51 D5 0.06184 0.21348 0.000001000.00000 52 D6 0.05769 0.23475 0.000001000.00000 53 D7 -0.00725 0.00393 0.000001000.00000 54 D8 0.06305 0.18277 0.000001000.00000 55 D9 0.05890 0.20404 0.000001000.00000 56 D10 -0.00604 -0.02678 0.000001000.00000 57 D11 -0.00087 0.13672 0.000001000.00000 58 D12 0.03708 -0.01346 0.000001000.00000 59 D13 0.08844 0.09277 0.000001000.00000 60 D14 -0.08984 0.18211 0.000001000.00000 61 D15 -0.05190 0.03193 0.000001000.00000 62 D16 -0.00053 0.13815 0.000001000.00000 63 D17 -0.03773 0.05476 0.000001000.00000 64 D18 0.00021 -0.09542 0.000001000.00000 65 D19 0.05158 0.01081 0.000001000.00000 66 D20 -0.06213 0.08579 0.000001000.00000 67 D21 -0.06322 0.10481 0.000001000.00000 68 D22 0.00748 -0.16441 0.000001000.00000 69 D23 0.00640 -0.14539 0.000001000.00000 70 D24 -0.05805 0.11650 0.000001000.00000 71 D25 -0.05914 0.13552 0.000001000.00000 72 D26 0.00979 -0.02725 0.000001000.00000 73 D27 -0.05532 0.19170 0.000001000.00000 74 D28 0.00639 -0.04893 0.000001000.00000 75 D29 -0.05872 0.17002 0.000001000.00000 76 D30 0.06022 0.06323 0.000001000.00000 77 D31 0.06307 0.08968 0.000001000.00000 78 D32 0.00057 0.20136 0.000001000.00000 79 D33 0.03804 0.12850 0.000001000.00000 80 D34 0.08962 0.21644 0.000001000.00000 81 D35 -0.08879 0.16548 0.000001000.00000 82 D36 -0.05132 0.09262 0.000001000.00000 83 D37 0.00026 0.18056 0.000001000.00000 84 D38 -0.03745 0.05798 0.000001000.00000 85 D39 0.00002 -0.01488 0.000001000.00000 86 D40 0.05160 0.07307 0.000001000.00000 87 D41 -0.05830 0.16769 0.000001000.00000 88 D42 -0.06170 0.14600 0.000001000.00000 RFO step: Lambda0=3.067089118D-04 Lambda=-1.28299293D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02989219 RMS(Int)= 0.00036911 Iteration 2 RMS(Cart)= 0.00043514 RMS(Int)= 0.00013611 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00013611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62407 -0.00630 0.00000 -0.00133 -0.00127 2.62280 R2 2.03454 -0.00069 0.00000 -0.00137 -0.00137 2.03317 R3 2.02931 0.00004 0.00000 0.00051 0.00051 2.02982 R4 2.63409 0.00097 0.00000 -0.01201 -0.01193 2.62217 R5 2.03131 0.00083 0.00000 0.00208 0.00208 2.03340 R6 5.92066 0.00177 0.00000 0.04083 0.04071 5.96137 R7 2.03356 -0.00008 0.00000 -0.00107 -0.00107 2.03249 R8 2.02893 0.00072 0.00000 0.00135 0.00135 2.03028 R9 2.62328 -0.00469 0.00000 0.00268 0.00276 2.62604 R10 2.02945 -0.00014 0.00000 0.00041 0.00041 2.02986 R11 2.03462 -0.00066 0.00000 -0.00208 -0.00208 2.03254 R12 2.62977 0.00506 0.00000 -0.00656 -0.00649 2.62327 R13 2.03132 0.00082 0.00000 0.00205 0.00205 2.03337 R14 2.02829 0.00092 0.00000 0.00173 0.00173 2.03002 R15 2.03366 -0.00019 0.00000 -0.00058 -0.00058 2.03308 R16 5.98870 -0.00163 0.00000 -0.05519 -0.05520 5.93351 A1 2.08220 0.00088 0.00000 0.01091 0.01112 2.09332 A2 2.07918 -0.00094 0.00000 -0.00272 -0.00272 2.07647 A3 1.98651 0.00060 0.00000 -0.00598 -0.00623 1.98028 A4 2.11151 -0.00270 0.00000 -0.01531 -0.01494 2.09656 A5 2.06095 0.00115 0.00000 0.00711 0.00689 2.06784 A6 2.05756 0.00159 0.00000 0.00981 0.00968 2.06725 A7 1.01099 0.00346 0.00000 -0.01225 -0.01215 0.99885 A8 2.07389 -0.00244 0.00000 0.00425 0.00403 2.07793 A9 2.07526 0.00008 0.00000 -0.00619 -0.00614 2.06912 A10 2.47415 -0.00183 0.00000 -0.01585 -0.01571 2.45844 A11 1.68416 0.00085 0.00000 0.00801 0.00787 1.69203 A12 1.98266 0.00075 0.00000 0.00867 0.00873 1.99139 A13 1.01017 -0.00159 0.00000 0.00052 0.00050 1.01067 A14 1.67993 0.00093 0.00000 0.01611 0.01626 1.69619 A15 2.45482 -0.00045 0.00000 -0.01949 -0.01950 2.43531 A16 2.08321 -0.00109 0.00000 -0.00804 -0.00810 2.07511 A17 2.08660 0.00130 0.00000 0.00542 0.00556 2.09216 A18 1.98315 -0.00006 0.00000 0.00064 0.00062 1.98377 A19 2.10789 -0.00141 0.00000 -0.00767 -0.00788 2.10001 A20 2.05241 0.00184 0.00000 0.01266 0.01264 2.06505 A21 2.06542 -0.00004 0.00000 0.00309 0.00306 2.06847 A22 2.07581 0.00049 0.00000 -0.00502 -0.00507 2.07073 A23 2.08122 -0.00239 0.00000 -0.00767 -0.00761 2.07360 A24 1.98134 0.00041 0.00000 0.00491 0.00474 1.98608 A25 0.98970 -0.00040 0.00000 0.02392 0.02423 1.01392 A26 2.44916 -0.00051 0.00000 -0.00991 -0.01059 2.43857 A27 1.70072 -0.00048 0.00000 -0.00624 -0.00632 1.69439 A28 1.01604 0.00262 0.00000 -0.01365 -0.01350 1.00253 A29 1.67842 0.00202 0.00000 0.01098 0.01080 1.68922 A30 2.46988 -0.00237 0.00000 0.00278 0.00251 2.47239 D1 3.08565 -0.00010 0.00000 0.01640 0.01662 3.10227 D2 0.29581 -0.00057 0.00000 0.00916 0.00935 0.30516 D3 -0.62415 0.00112 0.00000 0.01874 0.01882 -0.60532 D4 2.86919 0.00065 0.00000 0.01150 0.01156 2.88075 D5 -0.78253 -0.00149 0.00000 0.01869 0.01884 -0.76369 D6 3.13595 -0.00064 0.00000 0.04077 0.04078 -3.10645 D7 0.59354 0.00200 0.00000 0.02585 0.02594 0.61948 D8 2.00798 -0.00110 0.00000 0.02540 0.02556 2.03353 D9 -0.35673 -0.00025 0.00000 0.04748 0.04750 -0.30923 D10 -2.89914 0.00238 0.00000 0.03256 0.03266 -2.86648 D11 3.13882 0.00056 0.00000 0.02301 0.02296 -3.12140 D12 -1.03423 -0.00098 0.00000 0.00244 0.00241 -1.03182 D13 1.41461 0.00004 0.00000 0.00482 0.00483 1.41944 D14 -1.44918 0.00147 0.00000 0.02296 0.02299 -1.42619 D15 0.66096 -0.00007 0.00000 0.00239 0.00243 0.66339 D16 3.10979 0.00095 0.00000 0.00476 0.00485 3.11465 D17 1.04126 0.00184 0.00000 0.03288 0.03282 1.07408 D18 -3.13179 0.00030 0.00000 0.01231 0.01226 -3.11953 D19 -0.68295 0.00132 0.00000 0.01468 0.01469 -0.66827 D20 0.74085 0.00199 0.00000 0.04044 0.04057 0.78142 D21 -2.03718 0.00080 0.00000 0.01511 0.01512 -2.02206 D22 -0.62285 0.00101 0.00000 0.01179 0.01192 -0.61093 D23 2.88230 -0.00019 0.00000 -0.01354 -0.01352 2.86878 D24 3.07819 0.00074 0.00000 0.01549 0.01552 3.09371 D25 0.30015 -0.00046 0.00000 -0.00985 -0.00992 0.29023 D26 0.61756 0.00097 0.00000 -0.00124 -0.00122 0.61634 D27 -3.11178 -0.00161 0.00000 -0.01393 -0.01398 -3.12576 D28 -2.89023 0.00255 0.00000 0.02619 0.02621 -2.86401 D29 -0.33638 -0.00003 0.00000 0.01351 0.01345 -0.32294 D30 0.75699 0.00091 0.00000 0.02881 0.02879 0.78578 D31 -2.03286 0.00044 0.00000 0.02157 0.02153 -2.01133 D32 3.11290 0.00100 0.00000 0.04266 0.04241 -3.12788 D33 1.01209 0.00235 0.00000 0.05262 0.05251 1.06460 D34 -1.45487 0.00116 0.00000 0.01253 0.01240 -1.44247 D35 1.41643 -0.00026 0.00000 -0.00745 -0.00748 1.40895 D36 -0.68437 0.00109 0.00000 0.00252 0.00263 -0.68175 D37 3.13185 -0.00009 0.00000 -0.03758 -0.03749 3.09436 D38 -1.07416 0.00028 0.00000 0.03812 0.03796 -1.03620 D39 3.10822 0.00163 0.00000 0.04808 0.04806 -3.12690 D40 0.64126 0.00044 0.00000 0.00798 0.00795 0.64921 D41 -0.75373 -0.00322 0.00000 -0.01053 -0.01053 -0.76426 D42 2.02167 -0.00164 0.00000 0.01690 0.01690 2.03857 Item Value Threshold Converged? Maximum Force 0.006299 0.000450 NO RMS Force 0.001639 0.000300 NO Maximum Displacement 0.112098 0.001800 NO RMS Displacement 0.029944 0.001200 NO Predicted change in Energy=-5.067751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579166 -0.657031 1.256360 2 6 0 0.418159 0.405905 2.134191 3 6 0 1.516777 0.934301 2.796947 4 6 0 1.037008 -2.168589 2.491117 5 6 0 2.130136 -1.654717 3.178222 6 6 0 1.965729 -0.606241 4.073042 7 1 0 -0.279329 -1.087991 0.771761 8 1 0 -0.562348 0.597115 2.534039 9 1 0 3.114549 -1.848710 2.789509 10 1 0 1.065123 -0.564122 4.657100 11 1 0 2.830916 -0.217474 4.580764 12 1 0 1.476127 -0.714850 0.668240 13 1 0 1.367905 1.736316 3.497951 14 1 0 2.458531 0.971618 2.281197 15 1 0 0.084207 -2.206585 2.985630 16 1 0 1.179018 -2.951094 1.766974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387927 0.000000 3 C 2.405173 1.387592 0.000000 4 C 2.004757 2.671776 3.154621 0.000000 5 C 2.663538 2.875244 2.687860 1.389643 0.000000 6 C 3.139878 2.679283 2.050182 2.409552 1.388177 7 H 1.075908 2.138792 3.378911 2.420045 3.452210 8 H 2.123299 1.076027 2.122635 3.195137 3.568640 9 H 3.193558 3.575367 3.209062 2.123096 1.076011 10 H 3.436541 2.779314 2.430932 2.695660 2.123847 11 H 4.039214 3.492237 2.497108 3.375142 2.126942 12 H 1.074136 2.127064 2.693092 2.372565 2.758820 13 H 3.372676 2.128815 1.075545 4.046169 3.490318 14 H 2.689758 2.122442 1.074379 3.453359 2.794661 15 H 2.374127 2.767955 3.457314 1.074158 2.127786 16 H 2.425546 3.461675 4.033759 1.075576 2.139354 6 7 8 9 10 6 C 0.000000 7 H 4.021297 0.000000 8 H 3.194961 2.454651 0.000000 9 H 2.123905 4.020996 4.423449 0.000000 10 H 1.074239 4.144617 2.916251 3.055848 0.000000 11 H 1.075857 4.993989 4.045600 2.439256 1.801115 12 H 3.441538 1.797659 3.059059 2.910301 4.012810 13 H 2.485095 4.257018 2.439833 4.050316 2.593707 14 H 2.437868 3.743830 3.054487 2.939896 3.153568 15 H 2.698831 2.506916 2.912508 3.057696 2.540411 16 H 3.381597 2.566783 4.026230 2.450940 3.750124 11 12 13 14 15 11 H 0.000000 12 H 4.170214 0.000000 13 H 2.670239 3.745289 0.000000 14 H 2.615458 2.531979 1.804083 0.000000 15 H 3.747722 3.087558 4.178135 4.029219 0.000000 16 H 4.256625 2.509239 5.000376 4.158033 1.799452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.897489 1.253625 -0.249485 2 6 0 1.406731 0.078971 0.286428 3 6 0 1.061697 -1.145873 -0.266852 4 6 0 -1.041515 1.148108 0.248690 5 6 0 -1.406641 -0.082111 -0.284554 6 6 0 -0.915006 -1.258062 0.265417 7 1 0 1.137895 2.199199 0.204025 8 1 0 1.789960 0.097527 1.291726 9 1 0 -1.798722 -0.108129 -1.286251 10 1 0 -0.765771 -1.306551 1.328133 11 1 0 -1.201864 -2.196382 -0.175875 12 1 0 0.739258 1.315928 -1.310074 13 1 0 1.440051 -2.047026 0.182113 14 1 0 0.926911 -1.209002 -1.330871 15 1 0 -0.893049 1.230600 1.309335 16 1 0 -1.391199 2.055892 -0.210127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5977952 4.0258656 2.4755068 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 231.7913620006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.618989273 A.U. after 14 cycles Convg = 0.2390D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000895006 -0.006469907 -0.001295136 2 6 0.000568311 0.003634958 0.001098879 3 6 -0.004058536 0.000638669 -0.001005313 4 6 -0.003196862 0.002911093 -0.003125186 5 6 0.001025916 -0.000054437 0.002918410 6 6 0.003291921 -0.004448074 -0.000452573 7 1 -0.000968043 0.002384217 -0.000407542 8 1 0.000280628 -0.000323199 0.000058026 9 1 -0.000201403 0.000600773 -0.000065818 10 1 -0.000584905 0.001943943 -0.001227665 11 1 -0.000047383 0.001582246 -0.000861474 12 1 -0.000068046 0.001483734 -0.000728518 13 1 0.000357881 -0.000229617 0.000630810 14 1 0.000878811 -0.001526876 0.002046107 15 1 0.000323276 -0.000864198 0.000989510 16 1 0.001503426 -0.001263326 0.001427482 ------------------------------------------------------------------- Cartesian Forces: Max 0.006469907 RMS 0.001938744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003324932 RMS 0.000942540 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 Eigenvalues --- -0.05883 0.00845 0.00922 0.01523 0.02332 Eigenvalues --- 0.02375 0.02437 0.02741 0.03217 0.03286 Eigenvalues --- 0.04103 0.04649 0.05093 0.06370 0.07487 Eigenvalues --- 0.09058 0.09414 0.09896 0.10354 0.11914 Eigenvalues --- 0.12069 0.12604 0.14076 0.15175 0.15263 Eigenvalues --- 0.15592 0.20955 0.28407 0.34418 0.34437 Eigenvalues --- 0.34440 0.34442 0.34444 0.34449 0.34474 Eigenvalues --- 0.34553 0.34597 0.34827 0.45544 0.46783 Eigenvalues --- 0.49211 0.537421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.10158 0.00341 0.00346 -0.08734 -0.00045 R6 R7 R8 R9 R10 1 -0.00940 -0.00453 -0.00292 0.09743 0.00600 R11 R12 R13 R14 R15 1 0.00135 -0.08634 -0.00086 -0.00381 -0.00329 R16 A1 A2 A3 A4 1 -0.12136 -0.09309 -0.04375 -0.01762 -0.00594 A5 A6 A7 A8 A9 1 -0.01184 0.01097 -0.13090 0.12085 -0.01525 A10 A11 A12 A13 A14 1 0.03125 -0.07964 0.00848 0.15135 0.08671 A15 A16 A17 A18 A19 1 -0.03652 -0.06329 -0.06701 -0.00961 -0.01676 A20 A21 A22 A23 A24 1 -0.00099 0.01456 -0.01153 0.10704 0.01039 A25 A26 A27 A28 A29 1 0.18238 -0.03283 0.08971 -0.13581 -0.06823 A30 D1 D2 D3 D4 1 0.03530 0.10863 0.12846 -0.19677 -0.17693 D5 D6 D7 D8 D9 1 0.21302 0.23824 0.02714 0.18875 0.21397 D10 D11 D12 D13 D14 1 0.00288 0.15388 -0.01064 0.08170 0.18743 D15 D16 D17 D18 D19 1 0.02291 0.11525 0.08933 -0.07519 0.01715 D20 D21 D22 D23 D24 1 0.10741 0.11500 -0.15908 -0.15149 0.11635 D25 D26 D27 D28 D29 1 0.12394 -0.01255 0.17832 -0.02313 0.16774 D30 D31 D32 D33 D34 1 0.08042 0.10026 0.21326 0.15062 0.21342 D35 D36 D37 D38 D39 1 0.15022 0.08758 0.15039 0.06385 0.00121 D40 D41 D42 1 0.06401 0.16425 0.15367 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02892 0.10158 0.00099 -0.05883 2 R2 0.00180 0.00341 -0.00031 0.00845 3 R3 0.00133 0.00346 0.00038 0.00922 4 R4 -0.03013 -0.08734 0.00053 0.01523 5 R5 0.00002 -0.00045 -0.00012 0.02332 6 R6 0.65810 -0.00940 0.00024 0.02375 7 R7 -0.00175 -0.00453 0.00003 0.02437 8 R8 -0.00127 -0.00292 0.00042 0.02741 9 R9 -0.02859 0.09743 -0.00040 0.03217 10 R10 -0.00127 0.00600 -0.00027 0.03286 11 R11 -0.00175 0.00135 -0.00025 0.04103 12 R12 0.03012 -0.08634 -0.00098 0.04649 13 R13 0.00002 -0.00086 -0.00179 0.05093 14 R14 0.00133 -0.00381 0.00026 0.06370 15 R15 0.00180 -0.00329 0.00345 0.07487 16 R16 -0.65644 -0.12136 0.00101 0.09058 17 A1 0.00003 -0.09309 0.00075 0.09414 18 A2 -0.01375 -0.04375 0.00168 0.09896 19 A3 -0.01719 -0.01762 0.00190 0.10354 20 A4 0.00044 -0.00594 -0.00189 0.11914 21 A5 0.00963 -0.01184 -0.00126 0.12069 22 A6 -0.01001 0.01097 -0.00041 0.12604 23 A7 -0.07362 -0.13090 -0.00306 0.14076 24 A8 0.00169 0.12085 -0.00031 0.15175 25 A9 0.01393 -0.01525 -0.00102 0.15263 26 A10 0.01483 0.03125 0.00084 0.15592 27 A11 -0.00761 -0.07964 -0.00130 0.20955 28 A12 0.01669 0.00848 0.00141 0.28407 29 A13 -0.07368 0.15135 0.00006 0.34418 30 A14 -0.00684 0.08671 0.00004 0.34437 31 A15 0.01586 -0.03652 0.00002 0.34440 32 A16 0.01417 -0.06329 -0.00002 0.34442 33 A17 -0.00079 -0.06701 -0.00024 0.34444 34 A18 0.01730 -0.00961 -0.00019 0.34449 35 A19 -0.00032 -0.01676 0.00031 0.34474 36 A20 -0.00942 -0.00099 -0.00031 0.34553 37 A21 0.00989 0.01456 0.00000 0.34597 38 A22 -0.01387 -0.01153 -0.00038 0.34827 39 A23 -0.00282 0.10704 -0.00111 0.45544 40 A24 -0.01656 0.01039 0.00059 0.46783 41 A25 0.07416 0.18238 -0.00084 0.49211 42 A26 -0.01647 -0.03283 -0.00539 0.53742 43 A27 0.00699 0.08971 0.000001000.00000 44 A28 0.07328 -0.13581 0.000001000.00000 45 A29 0.00767 -0.06823 0.000001000.00000 46 A30 -0.01450 0.03530 0.000001000.00000 47 D1 0.05811 0.10863 0.000001000.00000 48 D2 0.05985 0.12846 0.000001000.00000 49 D3 -0.00737 -0.19677 0.000001000.00000 50 D4 -0.00563 -0.17693 0.000001000.00000 51 D5 0.06270 0.21302 0.000001000.00000 52 D6 0.05648 0.23824 0.000001000.00000 53 D7 -0.00805 0.02714 0.000001000.00000 54 D8 0.06477 0.18875 0.000001000.00000 55 D9 0.05855 0.21397 0.000001000.00000 56 D10 -0.00598 0.00288 0.000001000.00000 57 D11 0.00131 0.15388 0.000001000.00000 58 D12 0.03843 -0.01064 0.000001000.00000 59 D13 0.08909 0.08170 0.000001000.00000 60 D14 -0.08847 0.18743 0.000001000.00000 61 D15 -0.05134 0.02291 0.000001000.00000 62 D16 -0.00068 0.11525 0.000001000.00000 63 D17 -0.03729 0.08933 0.000001000.00000 64 D18 -0.00016 -0.07519 0.000001000.00000 65 D19 0.05050 0.01715 0.000001000.00000 66 D20 -0.06101 0.10741 0.000001000.00000 67 D21 -0.06338 0.11500 0.000001000.00000 68 D22 0.00839 -0.15908 0.000001000.00000 69 D23 0.00602 -0.15149 0.000001000.00000 70 D24 -0.05682 0.11635 0.000001000.00000 71 D25 -0.05919 0.12394 0.000001000.00000 72 D26 0.00710 -0.01255 0.000001000.00000 73 D27 -0.05732 0.17832 0.000001000.00000 74 D28 0.00579 -0.02313 0.000001000.00000 75 D29 -0.05863 0.16774 0.000001000.00000 76 D30 0.06233 0.08042 0.000001000.00000 77 D31 0.06407 0.10026 0.000001000.00000 78 D32 -0.00172 0.21326 0.000001000.00000 79 D33 0.03690 0.15062 0.000001000.00000 80 D34 0.08861 0.21342 0.000001000.00000 81 D35 -0.08941 0.15022 0.000001000.00000 82 D36 -0.05080 0.08758 0.000001000.00000 83 D37 0.00091 0.15039 0.000001000.00000 84 D38 -0.03857 0.06385 0.000001000.00000 85 D39 0.00005 0.00121 0.000001000.00000 86 D40 0.05176 0.06401 0.000001000.00000 87 D41 -0.06363 0.16425 0.000001000.00000 88 D42 -0.06494 0.15367 0.000001000.00000 RFO step: Lambda0=1.649580433D-05 Lambda=-5.80374464D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01640318 RMS(Int)= 0.00017126 Iteration 2 RMS(Cart)= 0.00019258 RMS(Int)= 0.00007162 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62280 0.00284 0.00000 0.00111 0.00110 2.62390 R2 2.03317 0.00000 0.00000 0.00008 0.00008 2.03325 R3 2.02982 0.00026 0.00000 0.00017 0.00017 2.02999 R4 2.62217 -0.00193 0.00000 0.00236 0.00237 2.62454 R5 2.03340 -0.00029 0.00000 -0.00047 -0.00047 2.03292 R6 5.96137 0.00018 0.00000 -0.01378 -0.01381 5.94756 R7 2.03249 0.00019 0.00000 0.00064 0.00064 2.03313 R8 2.03028 -0.00026 0.00000 -0.00024 -0.00024 2.03004 R9 2.62604 0.00105 0.00000 -0.00106 -0.00105 2.62500 R10 2.02986 0.00020 0.00000 0.00007 0.00007 2.02994 R11 2.03254 0.00016 0.00000 0.00062 0.00062 2.03316 R12 2.62327 -0.00332 0.00000 0.00185 0.00184 2.62512 R13 2.03337 -0.00027 0.00000 -0.00045 -0.00045 2.03291 R14 2.03002 -0.00010 0.00000 -0.00010 -0.00010 2.02992 R15 2.03308 0.00013 0.00000 0.00019 0.00019 2.03327 R16 5.93351 0.00125 0.00000 0.02099 0.02101 5.95452 A1 2.09332 -0.00058 0.00000 -0.01205 -0.01193 2.08139 A2 2.07647 -0.00002 0.00000 0.00107 0.00106 2.07752 A3 1.98028 -0.00005 0.00000 0.00602 0.00586 1.98614 A4 2.09656 0.00125 0.00000 0.00627 0.00632 2.10289 A5 2.06784 -0.00055 0.00000 -0.00472 -0.00479 2.06305 A6 2.06725 -0.00084 0.00000 -0.00424 -0.00426 2.06299 A7 0.99885 0.00066 0.00000 0.00958 0.00961 1.00846 A8 2.07793 -0.00015 0.00000 -0.00388 -0.00393 2.07400 A9 2.06912 0.00042 0.00000 0.00426 0.00426 2.07338 A10 2.45844 -0.00015 0.00000 0.00454 0.00460 2.46304 A11 1.69203 -0.00082 0.00000 -0.00392 -0.00399 1.68804 A12 1.99139 0.00024 0.00000 -0.00317 -0.00316 1.98823 A13 1.01067 0.00011 0.00000 -0.00453 -0.00438 1.00629 A14 1.69619 -0.00029 0.00000 -0.00148 -0.00161 1.69458 A15 2.43531 0.00131 0.00000 0.01739 0.01723 2.45254 A16 2.07511 0.00042 0.00000 -0.00024 -0.00029 2.07482 A17 2.09216 -0.00095 0.00000 -0.01240 -0.01221 2.07994 A18 1.98377 -0.00011 0.00000 0.00245 0.00216 1.98593 A19 2.10001 0.00087 0.00000 0.00283 0.00276 2.10277 A20 2.06505 -0.00018 0.00000 -0.00196 -0.00195 2.06310 A21 2.06847 -0.00091 0.00000 -0.00417 -0.00416 2.06431 A22 2.07073 0.00030 0.00000 0.00342 0.00338 2.07412 A23 2.07360 -0.00021 0.00000 0.00030 0.00037 2.07397 A24 1.98608 0.00064 0.00000 0.00156 0.00150 1.98758 A25 1.01392 -0.00020 0.00000 -0.00931 -0.00922 1.00471 A26 2.43857 0.00148 0.00000 0.00860 0.00834 2.44691 A27 1.69439 -0.00037 0.00000 0.00195 0.00191 1.69630 A28 1.00253 0.00065 0.00000 0.00587 0.00593 1.00846 A29 1.68922 -0.00090 0.00000 -0.00004 -0.00009 1.68912 A30 2.47239 -0.00056 0.00000 -0.00998 -0.01004 2.46236 D1 3.10227 0.00014 0.00000 -0.00560 -0.00555 3.09672 D2 0.30516 0.00076 0.00000 0.00396 0.00401 0.30917 D3 -0.60532 -0.00115 0.00000 -0.01333 -0.01328 -0.61860 D4 2.88075 -0.00053 0.00000 -0.00376 -0.00372 2.87703 D5 -0.76369 0.00047 0.00000 -0.00540 -0.00532 -0.76901 D6 -3.10645 0.00049 0.00000 -0.01365 -0.01363 -3.12008 D7 0.61948 -0.00052 0.00000 -0.00751 -0.00746 0.61201 D8 2.03353 -0.00010 0.00000 -0.01505 -0.01498 2.01855 D9 -0.30923 -0.00007 0.00000 -0.02330 -0.02329 -0.33252 D10 -2.86648 -0.00109 0.00000 -0.01716 -0.01712 -2.88361 D11 -3.12140 -0.00118 0.00000 -0.01827 -0.01833 -3.13973 D12 -1.03182 -0.00051 0.00000 -0.01663 -0.01668 -1.04850 D13 1.41944 0.00078 0.00000 0.01401 0.01409 1.43353 D14 -1.42619 -0.00058 0.00000 -0.01587 -0.01591 -1.44210 D15 0.66339 0.00009 0.00000 -0.01422 -0.01426 0.64913 D16 3.11465 0.00138 0.00000 0.01642 0.01652 3.13116 D17 1.07408 -0.00209 0.00000 -0.02389 -0.02396 1.05012 D18 -3.11953 -0.00142 0.00000 -0.02225 -0.02231 3.14135 D19 -0.66827 -0.00013 0.00000 0.00839 0.00847 -0.65980 D20 0.78142 -0.00181 0.00000 -0.01413 -0.01412 0.76730 D21 -2.02206 -0.00087 0.00000 -0.00242 -0.00242 -2.02448 D22 -0.61093 -0.00118 0.00000 -0.00923 -0.00918 -0.62011 D23 2.86878 -0.00024 0.00000 0.00247 0.00253 2.87130 D24 3.09371 0.00009 0.00000 0.00980 0.00975 3.10346 D25 0.29023 0.00103 0.00000 0.02150 0.02145 0.31168 D26 0.61634 -0.00032 0.00000 -0.00133 -0.00133 0.61502 D27 -3.12576 0.00119 0.00000 0.00856 0.00856 -3.11721 D28 -2.86401 -0.00112 0.00000 -0.01263 -0.01262 -2.87663 D29 -0.32294 0.00039 0.00000 -0.00274 -0.00273 -0.32567 D30 0.78578 -0.00177 0.00000 -0.01775 -0.01772 0.76806 D31 -2.01133 -0.00115 0.00000 -0.00819 -0.00816 -2.01949 D32 -3.12788 -0.00090 0.00000 -0.01352 -0.01359 -3.14146 D33 1.06460 -0.00170 0.00000 -0.01634 -0.01638 1.04822 D34 -1.44247 -0.00019 0.00000 -0.00101 -0.00107 -1.44355 D35 1.40895 0.00088 0.00000 0.01958 0.01961 1.42857 D36 -0.68175 0.00007 0.00000 0.01676 0.01682 -0.66493 D37 3.09436 0.00159 0.00000 0.03209 0.03212 3.12648 D38 -1.03620 -0.00064 0.00000 -0.01151 -0.01156 -1.04776 D39 -3.12690 -0.00145 0.00000 -0.01434 -0.01436 -3.14126 D40 0.64921 0.00007 0.00000 0.00099 0.00095 0.65015 D41 -0.76426 0.00069 0.00000 -0.00267 -0.00269 -0.76695 D42 2.03857 -0.00011 0.00000 -0.01397 -0.01398 2.02459 Item Value Threshold Converged? Maximum Force 0.003325 0.000450 NO RMS Force 0.000943 0.000300 NO Maximum Displacement 0.061477 0.001800 NO RMS Displacement 0.016402 0.001200 NO Predicted change in Energy=-2.857123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575438 -0.650363 1.240749 2 6 0 0.418918 0.405103 2.129261 3 6 0 1.513614 0.920237 2.811297 4 6 0 1.037037 -2.174856 2.496882 5 6 0 2.129811 -1.656842 3.180312 6 6 0 1.969994 -0.598549 4.065871 7 1 0 -0.291909 -1.061365 0.754481 8 1 0 -0.562622 0.593303 2.527326 9 1 0 3.112754 -1.848623 2.787468 10 1 0 1.070425 -0.543371 4.650346 11 1 0 2.837944 -0.203170 4.563895 12 1 0 1.470793 -0.705973 0.649816 13 1 0 1.358828 1.724943 3.508448 14 1 0 2.465153 0.952042 2.313729 15 1 0 0.085344 -2.213633 2.993549 16 1 0 1.190150 -2.971032 1.789615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388510 0.000000 3 C 2.411137 1.388847 0.000000 4 C 2.028552 2.678321 3.147314 0.000000 5 C 2.681601 2.878104 2.675296 1.389090 0.000000 6 C 3.150998 2.676493 2.022116 2.411820 1.389151 7 H 1.075950 2.132094 3.378928 2.458033 3.479078 8 H 2.120652 1.075777 2.120915 3.197271 3.569137 9 H 3.204082 3.573411 3.197562 2.121195 1.075771 10 H 3.447001 2.771270 2.391792 2.701900 2.126762 11 H 4.045024 3.485560 2.467285 3.376885 2.128125 12 H 1.074223 2.128306 2.705253 2.399462 2.782421 13 H 3.376128 2.127808 1.075886 4.041689 3.484044 14 H 2.700003 2.126088 1.074249 3.442463 2.769422 15 H 2.399232 2.777777 3.448813 1.074197 2.127144 16 H 2.462647 3.479720 4.036142 1.075903 2.131689 6 7 8 9 10 6 C 0.000000 7 H 4.036794 0.000000 8 H 3.194022 2.440121 0.000000 9 H 2.122004 4.042839 4.420301 0.000000 10 H 1.074188 4.159572 2.909654 3.056977 0.000000 11 H 1.075960 5.004410 4.042998 2.436951 1.802037 12 H 3.454009 1.801216 3.057440 2.927668 4.023801 13 H 2.466346 4.251209 2.436222 4.045546 2.555848 14 H 2.391551 3.753193 3.056426 2.913338 3.105045 15 H 2.703751 2.546265 2.918238 3.056290 2.550516 16 H 3.379079 2.629607 4.039915 2.439655 3.753886 11 12 13 14 15 11 H 0.000000 12 H 4.176353 0.000000 13 H 2.649410 3.754153 0.000000 14 H 2.556703 2.550759 1.802411 0.000000 15 H 3.752966 3.112168 4.171242 4.018351 0.000000 16 H 4.251225 2.551156 5.003501 4.158226 1.801030 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999494 1.192118 -0.256559 2 6 0 1.411156 -0.020442 0.280278 3 6 0 0.960226 -1.218699 -0.257995 4 6 0 -0.962997 1.219003 0.256208 5 6 0 -1.411617 0.018671 -0.279994 6 6 0 -0.994904 -1.192605 0.257500 7 1 0 1.327772 2.108572 0.201715 8 1 0 1.795831 -0.027268 1.284904 9 1 0 -1.802173 0.023978 -1.282352 10 1 0 -0.838440 -1.262425 1.317935 11 1 0 -1.340876 -2.106491 -0.192841 12 1 0 0.847819 1.267987 -1.317311 13 1 0 1.280279 -2.142360 0.191390 14 1 0 0.801618 -1.282353 -1.318563 15 1 0 -0.809040 1.287922 1.317079 16 1 0 -1.270945 2.144155 -0.198578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915631 4.0258977 2.4704377 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 231.7016365658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.619290757 A.U. after 13 cycles Convg = 0.5479D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420996 -0.000323557 0.000568423 2 6 -0.000517450 -0.000820530 -0.001276534 3 6 0.000864327 -0.000035849 0.000543064 4 6 0.000957853 -0.000003924 0.000428758 5 6 -0.001050356 -0.001367340 -0.000803453 6 6 -0.000240703 0.000760600 -0.000071656 7 1 -0.000162143 0.000449814 0.000005807 8 1 -0.000075734 0.000248826 -0.000196325 9 1 0.000070609 0.000011590 0.000120761 10 1 0.000153612 -0.000207295 0.000289956 11 1 -0.000166412 0.000766342 -0.000237760 12 1 0.000081859 0.000054880 0.000273671 13 1 0.000428222 -0.000381673 0.000649942 14 1 -0.000099976 0.000509086 -0.000113234 15 1 -0.000065687 0.000289031 -0.000145889 16 1 0.000242974 0.000050000 -0.000035533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367340 RMS 0.000500976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001573718 RMS 0.000336985 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 Eigenvalues --- -0.06318 0.00880 0.01505 0.01687 0.02324 Eigenvalues --- 0.02404 0.02529 0.03009 0.03273 0.03451 Eigenvalues --- 0.04092 0.04707 0.04890 0.06423 0.06775 Eigenvalues --- 0.09095 0.09399 0.09835 0.10380 0.12007 Eigenvalues --- 0.12127 0.12603 0.14228 0.15124 0.15240 Eigenvalues --- 0.15638 0.20597 0.28936 0.34418 0.34437 Eigenvalues --- 0.34440 0.34441 0.34444 0.34451 0.34475 Eigenvalues --- 0.34563 0.34597 0.34829 0.45674 0.46836 Eigenvalues --- 0.49258 0.545771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.11010 0.00282 0.00565 -0.10466 -0.00187 R6 R7 R8 R9 R10 1 0.02144 -0.00452 -0.00377 0.10253 0.00681 R11 R12 R13 R14 R15 1 0.00081 -0.10500 -0.00190 -0.00371 -0.00309 R16 A1 A2 A3 A4 1 -0.10413 -0.07994 -0.04410 -0.02952 -0.00749 A5 A6 A7 A8 A9 1 -0.00550 0.00991 -0.13090 0.11843 -0.01789 A10 A11 A12 A13 A14 1 0.02146 -0.08188 0.01883 0.16124 0.08456 A15 A16 A17 A18 A19 1 -0.04512 -0.05790 -0.06040 -0.01939 -0.01190 A20 A21 A22 A23 A24 1 0.00078 0.01208 -0.00871 0.09307 0.01702 A25 A26 A27 A28 A29 1 0.19088 -0.02870 0.08089 -0.13183 -0.07932 A30 D1 D2 D3 D4 1 0.04544 0.11266 0.12033 -0.18701 -0.17934 D5 D6 D7 D8 D9 1 0.21646 0.25110 0.02902 0.20574 0.24038 D10 D11 D12 D13 D14 1 0.01830 0.16936 0.00858 0.06397 0.20293 D15 D16 D17 D18 D19 1 0.04215 0.09754 0.10718 -0.05361 0.00178 D20 D21 D22 D23 D24 1 0.10541 0.09986 -0.16255 -0.16810 0.09885 D25 D26 D27 D28 D29 1 0.09330 -0.01734 0.17173 -0.01401 0.17506 D30 D31 D32 D33 D34 1 0.08704 0.09471 0.21466 0.14311 0.19366 D35 D36 D37 D38 D39 1 0.11754 0.04599 0.09654 0.06594 -0.00560 D40 D41 D42 1 0.04494 0.17413 0.17746 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02970 0.11010 -0.00078 -0.06318 2 R2 0.00177 0.00282 -0.00003 0.00880 3 R3 0.00130 0.00565 0.00002 0.01505 4 R4 -0.02966 -0.10466 -0.00005 0.01687 5 R5 -0.00001 -0.00187 -0.00018 0.02324 6 R6 0.65743 0.02144 0.00006 0.02404 7 R7 -0.00178 -0.00452 -0.00008 0.02529 8 R8 -0.00131 -0.00377 0.00005 0.03009 9 R9 -0.02966 0.10253 0.00008 0.03273 10 R10 -0.00131 0.00681 0.00014 0.03451 11 R11 -0.00178 0.00081 0.00001 0.04092 12 R12 0.02954 -0.10500 0.00069 0.04707 13 R13 -0.00001 -0.00190 -0.00043 0.04890 14 R14 0.00130 -0.00371 -0.00029 0.06423 15 R15 0.00177 -0.00309 0.00078 0.06775 16 R16 -0.65783 -0.10413 -0.00025 0.09095 17 A1 -0.00070 -0.07994 0.00013 0.09399 18 A2 -0.01398 -0.04410 0.00044 0.09835 19 A3 -0.01685 -0.02952 0.00006 0.10380 20 A4 -0.00033 -0.00749 0.00023 0.12007 21 A5 0.01052 -0.00550 0.00015 0.12127 22 A6 -0.01024 0.00991 0.00007 0.12603 23 A7 -0.07368 -0.13090 -0.00019 0.14228 24 A8 0.00227 0.11843 -0.00024 0.15124 25 A9 0.01366 -0.01789 -0.00002 0.15240 26 A10 0.01427 0.02146 -0.00004 0.15638 27 A11 -0.00689 -0.08188 -0.00117 0.20597 28 A12 0.01675 0.01883 0.00067 0.28936 29 A13 -0.07375 0.16124 0.00006 0.34418 30 A14 -0.00680 0.08456 0.00002 0.34437 31 A15 0.01468 -0.04512 0.00005 0.34440 32 A16 0.01405 -0.05790 0.00008 0.34441 33 A17 0.00114 -0.06040 0.00001 0.34444 34 A18 0.01686 -0.01939 0.00001 0.34451 35 A19 0.00028 -0.01190 0.00000 0.34475 36 A20 -0.01040 0.00078 0.00005 0.34563 37 A21 0.01010 0.01208 -0.00001 0.34597 38 A22 -0.01381 -0.00871 -0.00006 0.34829 39 A23 -0.00206 0.09307 0.00061 0.45674 40 A24 -0.01679 0.01702 -0.00008 0.46836 41 A25 0.07388 0.19088 -0.00076 0.49258 42 A26 -0.01481 -0.02870 0.00217 0.54577 43 A27 0.00658 0.08089 0.000001000.00000 44 A28 0.07351 -0.13183 0.000001000.00000 45 A29 0.00684 -0.07932 0.000001000.00000 46 A30 -0.01417 0.04544 0.000001000.00000 47 D1 0.05663 0.11266 0.000001000.00000 48 D2 0.05880 0.12033 0.000001000.00000 49 D3 -0.00836 -0.18701 0.000001000.00000 50 D4 -0.00619 -0.17934 0.000001000.00000 51 D5 0.06187 0.21646 0.000001000.00000 52 D6 0.05675 0.25110 0.000001000.00000 53 D7 -0.00790 0.02902 0.000001000.00000 54 D8 0.06381 0.20574 0.000001000.00000 55 D9 0.05869 0.24038 0.000001000.00000 56 D10 -0.00596 0.01830 0.000001000.00000 57 D11 0.00009 0.16936 0.000001000.00000 58 D12 0.03767 0.00858 0.000001000.00000 59 D13 0.08898 0.06397 0.000001000.00000 60 D14 -0.08914 0.20293 0.000001000.00000 61 D15 -0.05156 0.04215 0.000001000.00000 62 D16 -0.00025 0.09754 0.000001000.00000 63 D17 -0.03763 0.10718 0.000001000.00000 64 D18 -0.00005 -0.05361 0.000001000.00000 65 D19 0.05126 0.00178 0.000001000.00000 66 D20 -0.06180 0.10541 0.000001000.00000 67 D21 -0.06371 0.09986 0.000001000.00000 68 D22 0.00799 -0.16255 0.000001000.00000 69 D23 0.00608 -0.16810 0.000001000.00000 70 D24 -0.05687 0.09885 0.000001000.00000 71 D25 -0.05878 0.09330 0.000001000.00000 72 D26 0.00817 -0.01734 0.000001000.00000 73 D27 -0.05648 0.17173 0.000001000.00000 74 D28 0.00606 -0.01401 0.000001000.00000 75 D29 -0.05858 0.17506 0.000001000.00000 76 D30 0.06158 0.08704 0.000001000.00000 77 D31 0.06375 0.09471 0.000001000.00000 78 D32 -0.00019 0.21466 0.000001000.00000 79 D33 0.03754 0.14311 0.000001000.00000 80 D34 0.08901 0.19366 0.000001000.00000 81 D35 -0.08886 0.11754 0.000001000.00000 82 D36 -0.05113 0.04599 0.000001000.00000 83 D37 0.00034 0.09654 0.000001000.00000 84 D38 -0.03770 0.06594 0.000001000.00000 85 D39 0.00004 -0.00560 0.000001000.00000 86 D40 0.05150 0.04494 0.000001000.00000 87 D41 -0.06155 0.17413 0.000001000.00000 88 D42 -0.06365 0.17746 0.000001000.00000 RFO step: Lambda0=9.748958180D-06 Lambda=-5.02294131D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00313669 RMS(Int)= 0.00001111 Iteration 2 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62390 -0.00058 0.00000 0.00082 0.00082 2.62472 R2 2.03325 -0.00004 0.00000 0.00001 0.00001 2.03326 R3 2.02999 -0.00009 0.00000 -0.00010 -0.00010 2.02989 R4 2.62454 0.00157 0.00000 0.00190 0.00190 2.62644 R5 2.03292 0.00004 0.00000 0.00019 0.00019 2.03311 R6 5.94756 -0.00019 0.00000 0.00076 0.00076 5.94832 R7 2.03313 0.00007 0.00000 0.00016 0.00016 2.03328 R8 2.03004 -0.00002 0.00000 -0.00003 -0.00003 2.03000 R9 2.62500 -0.00107 0.00000 -0.00019 -0.00020 2.62480 R10 2.02994 -0.00002 0.00000 0.00014 0.00014 2.03008 R11 2.03316 0.00002 0.00000 0.00015 0.00015 2.03332 R12 2.62512 0.00117 0.00000 0.00107 0.00107 2.62618 R13 2.03291 0.00002 0.00000 0.00011 0.00011 2.03303 R14 2.02992 0.00002 0.00000 0.00009 0.00009 2.03001 R15 2.03327 0.00004 0.00000 0.00009 0.00009 2.03336 R16 5.95452 -0.00041 0.00000 -0.00668 -0.00668 5.94784 A1 2.08139 0.00042 0.00000 -0.00260 -0.00260 2.07879 A2 2.07752 -0.00029 0.00000 -0.00195 -0.00196 2.07557 A3 1.98614 -0.00001 0.00000 0.00064 0.00061 1.98676 A4 2.10289 0.00018 0.00000 0.00082 0.00081 2.10370 A5 2.06305 -0.00013 0.00000 -0.00102 -0.00102 2.06203 A6 2.06299 -0.00009 0.00000 -0.00021 -0.00021 2.06278 A7 1.00846 0.00023 0.00000 -0.00029 -0.00028 1.00817 A8 2.07400 -0.00009 0.00000 0.00306 0.00307 2.07707 A9 2.07338 0.00012 0.00000 0.00065 0.00064 2.07403 A10 2.46304 -0.00032 0.00000 -0.00429 -0.00429 2.45876 A11 1.68804 0.00021 0.00000 0.00196 0.00196 1.68999 A12 1.98823 -0.00004 0.00000 -0.00117 -0.00119 1.98705 A13 1.00629 -0.00067 0.00000 -0.00051 -0.00050 1.00578 A14 1.69458 -0.00010 0.00000 -0.00065 -0.00065 1.69393 A15 2.45254 0.00021 0.00000 0.00086 0.00086 2.45340 A16 2.07482 -0.00012 0.00000 0.00013 0.00013 2.07494 A17 2.07994 0.00041 0.00000 -0.00144 -0.00144 2.07850 A18 1.98593 -0.00002 0.00000 0.00107 0.00107 1.98699 A19 2.10277 0.00016 0.00000 0.00016 0.00015 2.10292 A20 2.06310 0.00000 0.00000 -0.00002 -0.00002 2.06308 A21 2.06431 -0.00022 0.00000 -0.00121 -0.00121 2.06310 A22 2.07412 0.00011 0.00000 -0.00007 -0.00007 2.07405 A23 2.07397 -0.00013 0.00000 0.00199 0.00199 2.07596 A24 1.98758 0.00003 0.00000 -0.00044 -0.00044 1.98713 A25 1.00471 -0.00063 0.00000 0.00099 0.00099 1.00570 A26 2.44691 0.00042 0.00000 0.00461 0.00461 2.45152 A27 1.69630 -0.00019 0.00000 -0.00112 -0.00113 1.69518 A28 1.00846 0.00024 0.00000 -0.00004 -0.00004 1.00842 A29 1.68912 0.00018 0.00000 0.00174 0.00174 1.69086 A30 2.46236 -0.00036 0.00000 -0.00357 -0.00357 2.45879 D1 3.09672 -0.00018 0.00000 0.00266 0.00265 3.09938 D2 0.30917 -0.00005 0.00000 0.00402 0.00401 0.31318 D3 -0.61860 0.00005 0.00000 -0.00453 -0.00452 -0.62312 D4 2.87703 0.00017 0.00000 -0.00317 -0.00316 2.87387 D5 -0.76901 0.00006 0.00000 0.00327 0.00327 -0.76574 D6 -3.12008 0.00037 0.00000 0.00947 0.00948 -3.11061 D7 0.61201 0.00041 0.00000 0.00527 0.00527 0.61728 D8 2.01855 -0.00008 0.00000 0.00175 0.00175 2.02030 D9 -0.33252 0.00024 0.00000 0.00795 0.00796 -0.32456 D10 -2.88361 0.00028 0.00000 0.00375 0.00375 -2.87986 D11 -3.13973 -0.00008 0.00000 -0.00302 -0.00302 3.14043 D12 -1.04850 -0.00002 0.00000 -0.00233 -0.00233 -1.05083 D13 1.43353 0.00010 0.00000 0.00033 0.00033 1.43386 D14 -1.44210 0.00019 0.00000 0.00378 0.00378 -1.43832 D15 0.64913 0.00025 0.00000 0.00447 0.00447 0.65360 D16 3.13116 0.00038 0.00000 0.00713 0.00713 3.13829 D17 1.05012 -0.00003 0.00000 -0.00257 -0.00257 1.04755 D18 3.14135 0.00003 0.00000 -0.00188 -0.00187 3.13948 D19 -0.65980 0.00015 0.00000 0.00078 0.00078 -0.65902 D20 0.76730 -0.00041 0.00000 -0.00314 -0.00314 0.76415 D21 -2.02448 -0.00018 0.00000 0.00051 0.00051 -2.02397 D22 -0.62011 0.00008 0.00000 -0.00182 -0.00182 -0.62193 D23 2.87130 0.00031 0.00000 0.00183 0.00183 2.87313 D24 3.10346 -0.00041 0.00000 -0.00171 -0.00171 3.10175 D25 0.31168 -0.00018 0.00000 0.00194 0.00194 0.31363 D26 0.61502 0.00032 0.00000 0.00354 0.00354 0.61855 D27 -3.11721 0.00035 0.00000 0.00607 0.00607 -3.11113 D28 -2.87663 0.00014 0.00000 0.00012 0.00012 -2.87651 D29 -0.32567 0.00017 0.00000 0.00265 0.00266 -0.32301 D30 0.76806 -0.00042 0.00000 -0.00392 -0.00393 0.76414 D31 -2.01949 -0.00030 0.00000 -0.00256 -0.00256 -2.02206 D32 -3.14146 -0.00001 0.00000 -0.00037 -0.00037 3.14135 D33 1.04822 0.00003 0.00000 0.00085 0.00085 1.04907 D34 -1.44355 0.00023 0.00000 0.00459 0.00459 -1.43896 D35 1.42857 0.00021 0.00000 0.00492 0.00493 1.43350 D36 -0.66493 0.00025 0.00000 0.00615 0.00616 -0.65878 D37 3.12648 0.00045 0.00000 0.00989 0.00989 3.13637 D38 -1.04776 -0.00009 0.00000 -0.00220 -0.00220 -1.04996 D39 -3.14126 -0.00005 0.00000 -0.00097 -0.00098 3.14095 D40 0.65015 0.00015 0.00000 0.00276 0.00276 0.65291 D41 -0.76695 0.00000 0.00000 0.00113 0.00113 -0.76581 D42 2.02459 -0.00018 0.00000 -0.00228 -0.00228 2.02231 Item Value Threshold Converged? Maximum Force 0.001574 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.013289 0.001800 NO RMS Displacement 0.003137 0.001200 NO Predicted change in Energy=-2.026431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575997 -0.653477 1.242230 2 6 0 0.419371 0.404636 2.128246 3 6 0 1.513403 0.919664 2.813468 4 6 0 1.035922 -2.175449 2.496597 5 6 0 2.128935 -1.657652 3.179596 6 6 0 1.970193 -0.597075 4.063500 7 1 0 -0.292222 -1.059929 0.753694 8 1 0 -0.563137 0.594519 2.523384 9 1 0 3.111691 -1.848594 2.785708 10 1 0 1.071838 -0.541378 4.649878 11 1 0 2.838062 -0.196885 4.557909 12 1 0 1.471783 -0.708536 0.651990 13 1 0 1.359584 1.720430 3.515480 14 1 0 2.465977 0.953346 2.318047 15 1 0 0.084164 -2.213663 2.993338 16 1 0 1.190111 -2.972104 1.789978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388942 0.000000 3 C 2.412942 1.389852 0.000000 4 C 2.025182 2.678182 3.147717 0.000000 5 C 2.678315 2.877669 2.674975 1.388985 0.000000 6 C 3.147463 2.674637 2.017854 2.412325 1.389715 7 H 1.075953 2.130894 3.379606 2.458874 3.479120 8 H 2.120490 1.075877 2.121765 3.198504 3.570734 9 H 3.200057 3.571818 3.196646 2.121140 1.075832 10 H 3.445357 2.771152 2.387891 2.703349 2.127264 11 H 4.039695 3.480683 2.458552 3.378081 2.129894 12 H 1.074173 2.127453 2.706429 2.396744 2.778752 13 H 3.378921 2.130665 1.075968 4.039895 3.480827 14 H 2.703939 2.127370 1.074232 3.444749 2.770050 15 H 2.396343 2.777812 3.448597 1.074270 2.127189 16 H 2.460323 3.480063 4.037066 1.075985 2.130777 6 7 8 9 10 6 C 0.000000 7 H 4.035786 0.000000 8 H 3.195249 2.437703 0.000000 9 H 2.121808 4.041991 4.420630 0.000000 10 H 1.074236 4.160505 2.912968 3.056950 0.000000 11 H 1.076006 5.001557 4.041505 2.437973 1.801854 12 H 3.449527 1.801537 3.056300 2.922632 4.021319 13 H 2.458454 4.252802 2.439014 4.042323 2.546651 14 H 2.386674 3.756080 3.057197 2.913163 3.100848 15 H 2.704757 2.547307 2.919887 3.056519 2.552678 16 H 3.379081 2.632035 4.041356 2.438487 3.755189 11 12 13 14 15 11 H 0.000000 12 H 4.169497 0.000000 13 H 2.636029 3.756600 0.000000 14 H 2.545282 2.554607 1.801768 0.000000 15 H 3.754895 3.110114 4.168504 4.019826 0.000000 16 H 4.251943 2.549136 5.002594 4.161231 1.801784 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978966 1.206751 -0.257155 2 6 0 1.411692 0.000424 0.278276 3 6 0 0.976356 -1.206190 -0.256749 4 6 0 -0.979841 1.205737 0.257080 5 6 0 -1.411561 -0.000844 -0.278700 6 6 0 -0.975013 -1.206583 0.256957 7 1 0 1.299241 2.126887 0.199406 8 1 0 1.800263 0.000770 1.281533 9 1 0 -1.801647 -0.001407 -1.281320 10 1 0 -0.817881 -1.275717 1.317387 11 1 0 -1.302693 -2.126317 -0.195265 12 1 0 0.825341 1.278978 -1.317829 13 1 0 1.304248 -2.125910 0.195258 14 1 0 0.817826 -1.275619 -1.316948 15 1 0 -0.825721 1.276949 1.317849 16 1 0 -1.302568 2.125625 -0.198327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5892237 4.0338725 2.4718692 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 231.7506825762 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.619316034 A.U. after 11 cycles Convg = 0.6130D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000262955 0.000662501 0.000302722 2 6 -0.000263873 -0.000450371 -0.000642595 3 6 0.000616244 -0.000702973 0.000192476 4 6 0.000792152 -0.000049960 0.000477998 5 6 -0.000574366 -0.000724934 -0.000369972 6 6 -0.000430834 0.000597183 -0.000119825 7 1 -0.000061687 0.000143653 0.000031377 8 1 0.000014310 0.000212996 -0.000083846 9 1 0.000025605 -0.000074106 0.000102468 10 1 0.000188110 -0.000318891 0.000341734 11 1 -0.000082300 0.000268969 -0.000098473 12 1 0.000075805 -0.000120887 0.000137439 13 1 0.000042985 -0.000164346 0.000173932 14 1 -0.000152844 0.000529284 -0.000304589 15 1 0.000008158 0.000136482 -0.000147684 16 1 0.000065489 0.000055402 0.000006836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792152 RMS 0.000341057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000831447 RMS 0.000215153 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.06154 0.00984 0.01476 0.01567 0.02150 Eigenvalues --- 0.02415 0.02613 0.02713 0.03102 0.03312 Eigenvalues --- 0.04018 0.04322 0.05170 0.06125 0.06507 Eigenvalues --- 0.09033 0.09397 0.09554 0.10353 0.11980 Eigenvalues --- 0.12145 0.12624 0.14297 0.15097 0.15264 Eigenvalues --- 0.15669 0.19939 0.29363 0.34418 0.34437 Eigenvalues --- 0.34440 0.34441 0.34445 0.34452 0.34476 Eigenvalues --- 0.34567 0.34598 0.34830 0.45842 0.46850 Eigenvalues --- 0.49254 0.536191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.10798 0.00277 0.00623 -0.11843 -0.00297 R6 R7 R8 R9 R10 1 -0.01826 -0.00553 -0.00338 0.10586 0.00643 R11 R12 R13 R14 R15 1 -0.00003 -0.11252 -0.00257 -0.00465 -0.00405 R16 A1 A2 A3 A4 1 -0.01733 -0.05920 -0.04212 -0.03397 -0.01733 A5 A6 A7 A8 A9 1 0.00504 0.01563 -0.13491 0.10092 -0.03068 A10 A11 A12 A13 A14 1 0.07443 -0.10971 0.02640 0.18257 0.09172 A15 A16 A17 A18 A19 1 -0.05996 -0.06834 -0.03311 -0.03774 -0.01153 A20 A21 A22 A23 A24 1 -0.00338 0.02332 -0.00336 0.08794 0.01885 A25 A26 A27 A28 A29 1 0.18139 -0.08049 0.11240 -0.13515 -0.11013 A30 D1 D2 D3 D4 1 0.08049 0.08867 0.07489 -0.17337 -0.18715 D5 D6 D7 D8 D9 1 0.19289 0.15985 -0.02560 0.20457 0.17152 D10 D11 D12 D13 D14 1 -0.01393 0.23449 0.05126 0.05225 0.21037 D15 D16 D17 D18 D19 1 0.02714 0.02812 0.16885 -0.01438 -0.01339 D20 D21 D22 D23 D24 1 0.13121 0.09994 -0.16921 -0.20049 0.10049 D25 D26 D27 D28 D29 1 0.06922 -0.04320 0.15141 -0.01721 0.17740 D30 D31 D32 D33 D34 1 0.13485 0.12107 0.22340 0.12490 0.17450 D35 D36 D37 D38 D39 1 0.07648 -0.02202 0.02758 0.05870 -0.03980 D40 D41 D42 1 0.00980 0.19620 0.22219 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02965 0.10798 -0.00083 -0.06154 2 R2 0.00178 0.00277 0.00000 0.00984 3 R3 0.00130 0.00623 -0.00013 0.01476 4 R4 -0.02952 -0.11843 0.00032 0.01567 5 R5 0.00000 -0.00297 0.00040 0.02150 6 R6 0.65779 -0.01826 0.00006 0.02415 7 R7 -0.00177 -0.00553 0.00012 0.02613 8 R8 -0.00130 -0.00338 0.00029 0.02713 9 R9 -0.02969 0.10586 0.00011 0.03102 10 R10 -0.00130 0.00643 -0.00004 0.03312 11 R11 -0.00178 -0.00003 0.00021 0.04018 12 R12 0.02952 -0.11252 0.00004 0.04322 13 R13 0.00000 -0.00257 0.00010 0.05170 14 R14 0.00130 -0.00465 -0.00020 0.06125 15 R15 0.00177 -0.00405 0.00008 0.06507 16 R16 -0.65777 -0.01733 -0.00012 0.09033 17 A1 -0.00106 -0.05920 0.00014 0.09397 18 A2 -0.01405 -0.04212 0.00022 0.09554 19 A3 -0.01686 -0.03397 0.00010 0.10353 20 A4 -0.00023 -0.01733 0.00014 0.11980 21 A5 0.01060 0.00504 0.00011 0.12145 22 A6 -0.01038 0.01563 -0.00007 0.12624 23 A7 -0.07358 -0.13491 0.00003 0.14297 24 A8 0.00169 0.10092 0.00005 0.15097 25 A9 0.01382 -0.03068 0.00006 0.15264 26 A10 0.01430 0.07443 0.00011 0.15669 27 A11 -0.00672 -0.10971 0.00082 0.19939 28 A12 0.01685 0.02640 -0.00035 0.29363 29 A13 -0.07368 0.18257 -0.00001 0.34418 30 A14 -0.00671 0.09172 0.00000 0.34437 31 A15 0.01444 -0.05996 0.00001 0.34440 32 A16 0.01400 -0.06834 0.00000 0.34441 33 A17 0.00121 -0.03311 0.00004 0.34445 34 A18 0.01685 -0.03774 0.00000 0.34452 35 A19 0.00021 -0.01153 -0.00006 0.34476 36 A20 -0.01053 -0.00338 0.00002 0.34567 37 A21 0.01032 0.02332 0.00001 0.34598 38 A22 -0.01387 -0.00336 -0.00002 0.34830 39 A23 -0.00175 0.08794 -0.00048 0.45842 40 A24 -0.01685 0.01885 -0.00004 0.46850 41 A25 0.07370 0.18139 -0.00013 0.49254 42 A26 -0.01448 -0.08049 0.00129 0.53619 43 A27 0.00668 0.11240 0.000001000.00000 44 A28 0.07360 -0.13515 0.000001000.00000 45 A29 0.00678 -0.11013 0.000001000.00000 46 A30 -0.01427 0.08049 0.000001000.00000 47 D1 0.05659 0.08867 0.000001000.00000 48 D2 0.05867 0.07489 0.000001000.00000 49 D3 -0.00821 -0.17337 0.000001000.00000 50 D4 -0.00613 -0.18715 0.000001000.00000 51 D5 0.06138 0.19289 0.000001000.00000 52 D6 0.05660 0.15985 0.000001000.00000 53 D7 -0.00814 -0.02560 0.000001000.00000 54 D8 0.06348 0.20457 0.000001000.00000 55 D9 0.05869 0.17152 0.000001000.00000 56 D10 -0.00604 -0.01393 0.000001000.00000 57 D11 -0.00003 0.23449 0.000001000.00000 58 D12 0.03756 0.05126 0.000001000.00000 59 D13 0.08886 0.05225 0.000001000.00000 60 D14 -0.08901 0.21037 0.000001000.00000 61 D15 -0.05143 0.02714 0.000001000.00000 62 D16 -0.00012 0.02812 0.000001000.00000 63 D17 -0.03761 0.16885 0.000001000.00000 64 D18 -0.00002 -0.01438 0.000001000.00000 65 D19 0.05129 -0.01339 0.000001000.00000 66 D20 -0.06153 0.13121 0.000001000.00000 67 D21 -0.06359 0.09994 0.000001000.00000 68 D22 0.00817 -0.16921 0.000001000.00000 69 D23 0.00611 -0.20049 0.000001000.00000 70 D24 -0.05661 0.10049 0.000001000.00000 71 D25 -0.05867 0.06922 0.000001000.00000 72 D26 0.00811 -0.04320 0.000001000.00000 73 D27 -0.05659 0.15141 0.000001000.00000 74 D28 0.00604 -0.01721 0.000001000.00000 75 D29 -0.05865 0.17740 0.000001000.00000 76 D30 0.06150 0.13485 0.000001000.00000 77 D31 0.06358 0.12107 0.000001000.00000 78 D32 0.00000 0.22340 0.000001000.00000 79 D33 0.03755 0.12490 0.000001000.00000 80 D34 0.08897 0.17450 0.000001000.00000 81 D35 -0.08880 0.07648 0.000001000.00000 82 D36 -0.05125 -0.02202 0.000001000.00000 83 D37 0.00017 0.02758 0.000001000.00000 84 D38 -0.03752 0.05870 0.000001000.00000 85 D39 0.00002 -0.03980 0.000001000.00000 86 D40 0.05144 0.00980 0.000001000.00000 87 D41 -0.06145 0.19620 0.000001000.00000 88 D42 -0.06351 0.22219 0.000001000.00000 RFO step: Lambda0=1.128749667D-05 Lambda=-3.05233265D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00325146 RMS(Int)= 0.00001038 Iteration 2 RMS(Cart)= 0.00000834 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62472 -0.00082 0.00000 0.00083 0.00083 2.62555 R2 2.03326 -0.00002 0.00000 0.00008 0.00008 2.03334 R3 2.02989 -0.00001 0.00000 0.00026 0.00026 2.03015 R4 2.62644 0.00037 0.00000 -0.00142 -0.00143 2.62501 R5 2.03311 -0.00001 0.00000 0.00000 0.00000 2.03311 R6 5.94832 -0.00001 0.00000 -0.00032 -0.00032 5.94801 R7 2.03328 -0.00001 0.00000 -0.00013 -0.00013 2.03316 R8 2.03000 0.00002 0.00000 0.00013 0.00013 2.03014 R9 2.62480 -0.00083 0.00000 0.00054 0.00054 2.62534 R10 2.03008 -0.00008 0.00000 -0.00006 -0.00006 2.03001 R11 2.03332 -0.00004 0.00000 -0.00005 -0.00005 2.03327 R12 2.62618 0.00057 0.00000 -0.00077 -0.00077 2.62541 R13 2.03303 0.00000 0.00000 0.00001 0.00001 2.03304 R14 2.03001 0.00001 0.00000 0.00007 0.00007 2.03009 R15 2.03336 -0.00001 0.00000 -0.00009 -0.00009 2.03327 R16 5.94784 0.00005 0.00000 -0.00098 -0.00098 5.94686 A1 2.07879 0.00019 0.00000 -0.00360 -0.00360 2.07519 A2 2.07557 -0.00011 0.00000 -0.00007 -0.00008 2.07549 A3 1.98676 0.00000 0.00000 -0.00023 -0.00024 1.98651 A4 2.10370 -0.00012 0.00000 -0.00095 -0.00096 2.10274 A5 2.06203 0.00013 0.00000 0.00106 0.00106 2.06309 A6 2.06278 -0.00001 0.00000 -0.00026 -0.00026 2.06252 A7 1.00817 0.00053 0.00000 0.00154 0.00154 1.00971 A8 2.07707 -0.00039 0.00000 -0.00078 -0.00077 2.07629 A9 2.07403 0.00012 0.00000 -0.00054 -0.00055 2.07348 A10 2.45876 -0.00028 0.00000 -0.00394 -0.00395 2.45481 A11 1.68999 0.00018 0.00000 0.00422 0.00423 1.69422 A12 1.98705 0.00005 0.00000 -0.00028 -0.00028 1.98677 A13 1.00578 -0.00025 0.00000 0.00241 0.00241 1.00819 A14 1.69393 -0.00004 0.00000 0.00046 0.00046 1.69439 A15 2.45340 0.00006 0.00000 0.00119 0.00119 2.45459 A16 2.07494 -0.00011 0.00000 -0.00032 -0.00032 2.07462 A17 2.07850 0.00023 0.00000 -0.00235 -0.00236 2.07614 A18 1.98699 -0.00001 0.00000 -0.00008 -0.00009 1.98691 A19 2.10292 -0.00002 0.00000 0.00050 0.00050 2.10342 A20 2.06308 0.00004 0.00000 -0.00042 -0.00042 2.06266 A21 2.06310 -0.00002 0.00000 -0.00106 -0.00106 2.06204 A22 2.07405 0.00010 0.00000 0.00075 0.00074 2.07479 A23 2.07596 -0.00031 0.00000 0.00030 0.00030 2.07627 A24 1.98713 0.00003 0.00000 -0.00049 -0.00049 1.98664 A25 1.00570 -0.00023 0.00000 0.00305 0.00305 1.00875 A26 2.45152 0.00012 0.00000 0.00372 0.00373 2.45525 A27 1.69518 -0.00009 0.00000 -0.00073 -0.00074 1.69444 A28 1.00842 0.00047 0.00000 0.00091 0.00091 1.00933 A29 1.69086 0.00017 0.00000 0.00245 0.00245 1.69332 A30 2.45879 -0.00028 0.00000 -0.00361 -0.00361 2.45518 D1 3.09938 -0.00007 0.00000 0.00342 0.00341 3.10278 D2 0.31318 -0.00006 0.00000 0.00393 0.00392 0.31711 D3 -0.62312 0.00008 0.00000 -0.00389 -0.00389 -0.62701 D4 2.87387 0.00009 0.00000 -0.00338 -0.00338 2.87049 D5 -0.76574 -0.00013 0.00000 0.00477 0.00477 -0.76097 D6 -3.11061 -0.00002 0.00000 0.00896 0.00896 -3.10165 D7 0.61728 0.00038 0.00000 0.01198 0.01197 0.62926 D8 2.02030 -0.00011 0.00000 0.00452 0.00451 2.02482 D9 -0.32456 0.00000 0.00000 0.00871 0.00871 -0.31585 D10 -2.87986 0.00040 0.00000 0.01172 0.01172 -2.86813 D11 3.14043 0.00009 0.00000 0.00193 0.00193 -3.14083 D12 -1.05083 0.00004 0.00000 0.00071 0.00071 -1.05012 D13 1.43386 0.00002 0.00000 0.00361 0.00361 1.43747 D14 -1.43832 0.00019 0.00000 0.00427 0.00427 -1.43405 D15 0.65360 0.00013 0.00000 0.00305 0.00305 0.65665 D16 3.13829 0.00012 0.00000 0.00596 0.00596 -3.13894 D17 1.04755 0.00019 0.00000 0.00570 0.00570 1.05325 D18 3.13948 0.00013 0.00000 0.00448 0.00448 -3.13923 D19 -0.65902 0.00012 0.00000 0.00738 0.00738 -0.65164 D20 0.76415 -0.00008 0.00000 -0.00235 -0.00235 0.76180 D21 -2.02397 -0.00007 0.00000 0.00095 0.00095 -2.02302 D22 -0.62193 0.00006 0.00000 -0.00485 -0.00485 -0.62678 D23 2.87313 0.00007 0.00000 -0.00155 -0.00155 2.87158 D24 3.10175 -0.00012 0.00000 0.00027 0.00027 3.10202 D25 0.31363 -0.00011 0.00000 0.00357 0.00357 0.31719 D26 0.61855 0.00031 0.00000 0.00755 0.00755 0.62610 D27 -3.11113 -0.00002 0.00000 0.00840 0.00840 -3.10273 D28 -2.87651 0.00031 0.00000 0.00437 0.00437 -2.87214 D29 -0.32301 -0.00002 0.00000 0.00523 0.00523 -0.31778 D30 0.76414 -0.00011 0.00000 -0.00277 -0.00277 0.76137 D31 -2.02206 -0.00010 0.00000 -0.00226 -0.00226 -2.02431 D32 3.14135 0.00002 0.00000 0.00101 0.00101 -3.14082 D33 1.04907 0.00012 0.00000 0.00193 0.00193 1.05100 D34 -1.43896 0.00018 0.00000 0.00426 0.00426 -1.43471 D35 1.43350 0.00003 0.00000 0.00521 0.00522 1.43872 D36 -0.65878 0.00013 0.00000 0.00613 0.00613 -0.65264 D37 3.13637 0.00019 0.00000 0.00846 0.00846 -3.13835 D38 -1.04996 -0.00001 0.00000 0.00073 0.00074 -1.04923 D39 3.14095 0.00009 0.00000 0.00165 0.00165 -3.14059 D40 0.65291 0.00015 0.00000 0.00398 0.00398 0.65689 D41 -0.76581 -0.00017 0.00000 0.00414 0.00414 -0.76167 D42 2.02231 -0.00017 0.00000 0.00097 0.00097 2.02328 Item Value Threshold Converged? Maximum Force 0.000831 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.011569 0.001800 NO RMS Displacement 0.003252 0.001200 NO Predicted change in Energy=-9.624601D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575542 -0.654945 1.244086 2 6 0 0.418887 0.406550 2.126735 3 6 0 1.512367 0.919751 2.812680 4 6 0 1.036514 -2.175387 2.495272 5 6 0 2.128981 -1.660166 3.181660 6 6 0 1.971133 -0.598762 4.064092 7 1 0 -0.294107 -1.056071 0.753602 8 1 0 -0.563802 0.600641 2.519363 9 1 0 3.112139 -1.851918 2.789155 10 1 0 1.074538 -0.542808 4.653206 11 1 0 2.839634 -0.195797 4.555021 12 1 0 1.471463 -0.711983 0.653990 13 1 0 1.357452 1.717308 3.517993 14 1 0 2.463626 0.959043 2.314996 15 1 0 0.084144 -2.214444 2.990700 16 1 0 1.193162 -2.973157 1.790495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389382 0.000000 3 C 2.412011 1.389098 0.000000 4 C 2.022302 2.680239 3.147549 0.000000 5 C 2.679148 2.882465 2.678121 1.389268 0.000000 6 C 3.146945 2.678333 2.020489 2.412562 1.389310 7 H 1.075995 2.129112 3.377428 2.461063 3.483066 8 H 2.121540 1.075875 2.120930 3.204360 3.577843 9 H 3.202235 3.576742 3.200309 2.121136 1.075839 10 H 3.447270 2.777447 2.391298 2.706185 2.127389 11 H 4.037229 3.481294 2.458015 3.378252 2.129677 12 H 1.074309 2.127912 2.706321 2.391872 2.778578 13 H 3.377813 2.129458 1.075901 4.037578 3.480763 14 H 2.704934 2.126416 1.074303 3.448739 2.779091 15 H 2.392524 2.779946 3.448868 1.074236 2.127216 16 H 2.460513 3.483530 4.037510 1.075958 2.129564 6 7 8 9 10 6 C 0.000000 7 H 4.037299 0.000000 8 H 3.201663 2.436256 0.000000 9 H 2.120793 4.047142 4.427231 0.000000 10 H 1.074275 4.164557 2.923169 3.056186 0.000000 11 H 1.075958 5.001119 4.044947 2.436243 1.801560 12 H 3.448374 1.801542 3.056943 2.924072 4.022424 13 H 2.457439 4.249840 2.436273 4.043453 2.544971 14 H 2.393458 3.755493 3.055411 2.923508 3.106822 15 H 2.706165 2.547452 2.926892 3.056272 2.557181 16 H 3.378200 2.638623 4.048482 2.436590 3.757097 11 12 13 14 15 11 H 0.000000 12 H 4.166099 0.000000 13 H 2.632919 3.757255 0.000000 14 H 2.548087 2.556493 1.801607 0.000000 15 H 3.756962 3.105199 4.166297 4.023622 0.000000 16 H 4.250553 2.545978 5.001171 4.165498 1.801682 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973950 1.209239 0.256088 2 6 0 -1.414526 0.004122 -0.276799 3 6 0 -0.980874 -1.202761 0.257027 4 6 0 0.982378 1.203334 -0.256209 5 6 0 1.414274 -0.004759 0.276748 6 6 0 0.973130 -1.209211 -0.256983 7 1 0 -1.297425 2.128618 -0.199843 8 1 0 -1.808029 0.004489 -1.278129 9 1 0 1.806285 -0.006909 1.278623 10 1 0 0.817225 -1.280585 -1.317486 11 1 0 1.294926 -2.129629 0.197950 12 1 0 -0.818006 1.282222 1.316510 13 1 0 -1.308050 -2.121208 -0.197916 14 1 0 -0.827949 -1.274251 1.317985 15 1 0 0.827689 1.276574 -1.316723 16 1 0 1.310747 2.120894 0.199798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5922082 4.0273909 2.4691037 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 231.7028110518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.619317800 A.U. after 14 cycles Convg = 0.8589D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064034 0.000303460 -0.000240490 2 6 -0.000003057 -0.000784350 0.000153177 3 6 0.000431903 0.000177102 0.000004806 4 6 -0.000068396 -0.000021859 0.000331870 5 6 -0.000204217 0.000335368 -0.000521660 6 6 -0.000194750 0.000221774 0.000083820 7 1 0.000075161 -0.000266895 0.000021216 8 1 -0.000020324 -0.000061215 -0.000053031 9 1 0.000022863 -0.000092479 0.000021425 10 1 0.000046820 -0.000056823 0.000033667 11 1 -0.000016319 0.000102687 0.000017831 12 1 -0.000045811 0.000085572 0.000052453 13 1 0.000082124 0.000065234 0.000076112 14 1 0.000069714 -0.000055644 0.000176858 15 1 0.000002205 -0.000024833 -0.000014528 16 1 -0.000113881 0.000072902 -0.000143526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784350 RMS 0.000197157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000729280 RMS 0.000170238 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.07537 0.00827 0.01141 0.01598 0.01903 Eigenvalues --- 0.02412 0.02595 0.02649 0.03185 0.03303 Eigenvalues --- 0.03944 0.04351 0.05122 0.05992 0.06666 Eigenvalues --- 0.09016 0.09271 0.09519 0.10662 0.11960 Eigenvalues --- 0.12127 0.12605 0.14708 0.15086 0.15297 Eigenvalues --- 0.15711 0.20137 0.29772 0.34420 0.34437 Eigenvalues --- 0.34440 0.34441 0.34447 0.34452 0.34476 Eigenvalues --- 0.34570 0.34598 0.34832 0.46317 0.46882 Eigenvalues --- 0.49265 0.534521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.11676 0.00308 0.00449 -0.11580 -0.00253 R6 R7 R8 R9 R10 1 -0.01888 -0.00445 -0.00431 0.11598 0.00793 R11 R12 R13 R14 R15 1 0.00103 -0.11547 -0.00218 -0.00573 -0.00367 R16 A1 A2 A3 A4 1 -0.03612 -0.06718 -0.04079 -0.02628 -0.01131 A5 A6 A7 A8 A9 1 -0.00409 0.01903 -0.15602 0.12051 -0.03377 A10 A11 A12 A13 A14 1 0.09850 -0.13120 0.02309 0.17378 0.09985 A15 A16 A17 A18 A19 1 -0.05732 -0.07317 -0.04148 -0.03345 -0.01807 A20 A21 A22 A23 A24 1 0.00005 0.02913 -0.00863 0.10205 0.02041 A25 A26 A27 A28 A29 1 0.17413 -0.09921 0.12690 -0.15239 -0.12152 A30 D1 D2 D3 D4 1 0.08958 0.08245 0.06722 -0.17094 -0.18617 D5 D6 D7 D8 D9 1 0.17702 0.12564 -0.08150 0.18765 0.13626 D10 D11 D12 D13 D14 1 -0.07087 0.21865 0.02738 0.06089 0.19220 D15 D16 D17 D18 D19 1 0.00094 0.03444 0.13992 -0.05135 -0.01785 D20 D21 D22 D23 D24 1 0.14874 0.10802 -0.15924 -0.19995 0.12226 D25 D26 D27 D28 D29 1 0.08154 -0.08687 0.12778 -0.05197 0.16268 D30 D31 D32 D33 D34 1 0.15027 0.13504 0.22608 0.12359 0.17740 D35 D36 D37 D38 D39 1 0.09009 -0.01240 0.04142 0.05601 -0.04648 D40 D41 D42 1 0.00734 0.17543 0.21033 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02956 0.11676 -0.00025 -0.07537 2 R2 0.00178 0.00308 0.00012 0.00827 3 R3 0.00130 0.00449 0.00009 0.01141 4 R4 -0.02954 -0.11580 -0.00003 0.01598 5 R5 0.00000 -0.00253 0.00007 0.01903 6 R6 0.65792 -0.01888 -0.00003 0.02412 7 R7 -0.00177 -0.00445 0.00006 0.02595 8 R8 -0.00130 -0.00431 -0.00002 0.02649 9 R9 -0.02957 0.11598 0.00010 0.03185 10 R10 -0.00130 0.00793 0.00003 0.03303 11 R11 -0.00177 0.00103 0.00002 0.03944 12 R12 0.02958 -0.11547 -0.00025 0.04351 13 R13 0.00000 -0.00218 -0.00022 0.05122 14 R14 0.00130 -0.00573 -0.00013 0.05992 15 R15 0.00178 -0.00367 -0.00024 0.06666 16 R16 -0.65787 -0.03612 0.00000 0.09016 17 A1 -0.00149 -0.06718 0.00006 0.09271 18 A2 -0.01413 -0.04079 0.00006 0.09519 19 A3 -0.01686 -0.02628 -0.00044 0.10662 20 A4 0.00004 -0.01131 0.00017 0.11960 21 A5 0.01058 -0.00409 0.00007 0.12127 22 A6 -0.01062 0.01903 0.00009 0.12605 23 A7 -0.07379 -0.15602 0.00060 0.14708 24 A8 0.00142 0.12051 0.00002 0.15086 25 A9 0.01423 -0.03377 0.00026 0.15297 26 A10 0.01427 0.09850 -0.00008 0.15711 27 A11 -0.00672 -0.13120 0.00027 0.20137 28 A12 0.01691 0.02309 0.00060 0.29772 29 A13 -0.07377 0.17378 0.00007 0.34420 30 A14 -0.00663 0.09985 0.00002 0.34437 31 A15 0.01421 -0.05732 0.00003 0.34440 32 A16 0.01414 -0.07317 -0.00002 0.34441 33 A17 0.00142 -0.04148 0.00005 0.34447 34 A18 0.01687 -0.03345 -0.00003 0.34452 35 A19 -0.00002 -0.01807 0.00001 0.34476 36 A20 -0.01061 0.00005 0.00005 0.34570 37 A21 0.01063 0.02913 0.00003 0.34598 38 A22 -0.01410 -0.00863 -0.00006 0.34832 39 A23 -0.00144 0.10205 0.00089 0.46317 40 A24 -0.01688 0.02041 0.00029 0.46882 41 A25 0.07374 0.17413 0.00028 0.49265 42 A26 -0.01419 -0.09921 0.00041 0.53452 43 A27 0.00663 0.12690 0.000001000.00000 44 A28 0.07376 -0.15239 0.000001000.00000 45 A29 0.00663 -0.12152 0.000001000.00000 46 A30 -0.01426 0.08958 0.000001000.00000 47 D1 0.05650 0.08245 0.000001000.00000 48 D2 0.05860 0.06722 0.000001000.00000 49 D3 -0.00825 -0.17094 0.000001000.00000 50 D4 -0.00615 -0.18617 0.000001000.00000 51 D5 0.06111 0.17702 0.000001000.00000 52 D6 0.05651 0.12564 0.000001000.00000 53 D7 -0.00825 -0.08150 0.000001000.00000 54 D8 0.06324 0.18765 0.000001000.00000 55 D9 0.05864 0.13626 0.000001000.00000 56 D10 -0.00612 -0.07087 0.000001000.00000 57 D11 -0.00003 0.21865 0.000001000.00000 58 D12 0.03738 0.02738 0.000001000.00000 59 D13 0.08881 0.06089 0.000001000.00000 60 D14 -0.08885 0.19220 0.000001000.00000 61 D15 -0.05144 0.00094 0.000001000.00000 62 D16 -0.00002 0.03444 0.000001000.00000 63 D17 -0.03740 0.13992 0.000001000.00000 64 D18 0.00000 -0.05135 0.000001000.00000 65 D19 0.05143 -0.01785 0.000001000.00000 66 D20 -0.06117 0.14874 0.000001000.00000 67 D21 -0.06331 0.10802 0.000001000.00000 68 D22 0.00829 -0.15924 0.000001000.00000 69 D23 0.00615 -0.19995 0.000001000.00000 70 D24 -0.05647 0.12226 0.000001000.00000 71 D25 -0.05861 0.08154 0.000001000.00000 72 D26 0.00824 -0.08687 0.000001000.00000 73 D27 -0.05655 0.12778 0.000001000.00000 74 D28 0.00614 -0.05197 0.000001000.00000 75 D29 -0.05864 0.16268 0.000001000.00000 76 D30 0.06126 0.15027 0.000001000.00000 77 D31 0.06335 0.13504 0.000001000.00000 78 D32 0.00001 0.22608 0.000001000.00000 79 D33 0.03741 0.12359 0.000001000.00000 80 D34 0.08885 0.17740 0.000001000.00000 81 D35 -0.08884 0.09009 0.000001000.00000 82 D36 -0.05143 -0.01240 0.000001000.00000 83 D37 0.00000 0.04142 0.000001000.00000 84 D38 -0.03739 0.05601 0.000001000.00000 85 D39 0.00002 -0.04648 0.000001000.00000 86 D40 0.05145 0.00734 0.000001000.00000 87 D41 -0.06120 0.17543 0.000001000.00000 88 D42 -0.06329 0.21033 0.000001000.00000 RFO step: Lambda0=8.074284754D-07 Lambda=-1.61367815D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00346912 RMS(Int)= 0.00000718 Iteration 2 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62555 0.00008 0.00000 0.00044 0.00044 2.62599 R2 2.03334 0.00003 0.00000 0.00016 0.00016 2.03349 R3 2.03015 -0.00007 0.00000 -0.00021 -0.00021 2.02994 R4 2.62501 0.00073 0.00000 0.00109 0.00109 2.62611 R5 2.03311 -0.00001 0.00000 -0.00001 -0.00001 2.03309 R6 5.94801 -0.00044 0.00000 -0.00459 -0.00459 5.94342 R7 2.03316 0.00009 0.00000 0.00029 0.00029 2.03345 R8 2.03014 -0.00002 0.00000 -0.00008 -0.00008 2.03006 R9 2.62534 0.00012 0.00000 0.00039 0.00039 2.62572 R10 2.03001 -0.00001 0.00000 0.00000 0.00000 2.03001 R11 2.03327 0.00002 0.00000 0.00014 0.00014 2.03341 R12 2.62541 0.00038 0.00000 0.00022 0.00022 2.62563 R13 2.03304 0.00003 0.00000 0.00012 0.00012 2.03316 R14 2.03009 -0.00002 0.00000 -0.00009 -0.00009 2.02999 R15 2.03327 0.00003 0.00000 0.00010 0.00010 2.03336 R16 5.94686 -0.00039 0.00000 -0.00693 -0.00693 5.93994 A1 2.07519 0.00034 0.00000 -0.00012 -0.00012 2.07507 A2 2.07549 -0.00011 0.00000 -0.00132 -0.00132 2.07417 A3 1.98651 -0.00008 0.00000 0.00051 0.00051 1.98702 A4 2.10274 0.00011 0.00000 0.00008 0.00007 2.10281 A5 2.06309 -0.00009 0.00000 -0.00023 -0.00023 2.06287 A6 2.06252 0.00001 0.00000 0.00091 0.00091 2.06343 A7 1.00971 -0.00037 0.00000 -0.00264 -0.00264 1.00708 A8 2.07629 0.00024 0.00000 0.00230 0.00229 2.07859 A9 2.07348 0.00003 0.00000 0.00133 0.00132 2.07480 A10 2.45481 -0.00004 0.00000 -0.00141 -0.00140 2.45341 A11 1.69422 0.00018 0.00000 0.00089 0.00089 1.69512 A12 1.98677 -0.00013 0.00000 -0.00101 -0.00101 1.98575 A13 1.00819 -0.00043 0.00000 -0.00223 -0.00223 1.00596 A14 1.69439 0.00017 0.00000 0.00135 0.00135 1.69574 A15 2.45459 -0.00003 0.00000 0.00050 0.00049 2.45508 A16 2.07462 0.00000 0.00000 -0.00008 -0.00008 2.07454 A17 2.07614 0.00026 0.00000 -0.00080 -0.00080 2.07535 A18 1.98691 -0.00010 0.00000 0.00033 0.00032 1.98723 A19 2.10342 0.00000 0.00000 -0.00147 -0.00148 2.10194 A20 2.06266 -0.00002 0.00000 0.00076 0.00076 2.06341 A21 2.06204 0.00004 0.00000 0.00091 0.00091 2.06295 A22 2.07479 -0.00006 0.00000 -0.00186 -0.00186 2.07293 A23 2.07627 0.00021 0.00000 0.00354 0.00354 2.07980 A24 1.98664 -0.00008 0.00000 -0.00049 -0.00049 1.98615 A25 1.00875 -0.00045 0.00000 -0.00204 -0.00204 1.00670 A26 2.45525 -0.00003 0.00000 0.00050 0.00050 2.45575 A27 1.69444 0.00014 0.00000 0.00119 0.00119 1.69562 A28 1.00933 -0.00029 0.00000 -0.00214 -0.00214 1.00720 A29 1.69332 0.00015 0.00000 0.00214 0.00214 1.69545 A30 2.45518 -0.00003 0.00000 -0.00277 -0.00276 2.45241 D1 3.10278 -0.00010 0.00000 0.00193 0.00193 3.10471 D2 0.31711 -0.00022 0.00000 -0.00062 -0.00062 0.31649 D3 -0.62701 0.00016 0.00000 0.00039 0.00039 -0.62662 D4 2.87049 0.00004 0.00000 -0.00215 -0.00215 2.86835 D5 -0.76097 -0.00021 0.00000 -0.00195 -0.00195 -0.76293 D6 -3.10165 -0.00002 0.00000 0.00093 0.00093 -3.10072 D7 0.62926 -0.00024 0.00000 -0.00350 -0.00350 0.62575 D8 2.02482 -0.00011 0.00000 0.00036 0.00036 2.02518 D9 -0.31585 0.00008 0.00000 0.00324 0.00325 -0.31261 D10 -2.86813 -0.00014 0.00000 -0.00119 -0.00119 -2.86932 D11 -3.14083 -0.00004 0.00000 -0.00182 -0.00182 3.14054 D12 -1.05012 -0.00005 0.00000 -0.00231 -0.00232 -1.05244 D13 1.43747 0.00001 0.00000 0.00228 0.00228 1.43975 D14 -1.43405 -0.00004 0.00000 -0.00041 -0.00041 -1.43446 D15 0.65665 -0.00006 0.00000 -0.00090 -0.00090 0.65576 D16 -3.13894 0.00001 0.00000 0.00370 0.00370 -3.13524 D17 1.05325 -0.00004 0.00000 -0.00340 -0.00340 1.04985 D18 -3.13923 -0.00005 0.00000 -0.00389 -0.00389 3.14006 D19 -0.65164 0.00001 0.00000 0.00070 0.00070 -0.65094 D20 0.76180 0.00010 0.00000 0.00185 0.00185 0.76365 D21 -2.02302 0.00001 0.00000 0.00107 0.00107 -2.02195 D22 -0.62678 0.00015 0.00000 0.00147 0.00147 -0.62531 D23 2.87158 0.00007 0.00000 0.00068 0.00068 2.87227 D24 3.10202 -0.00010 0.00000 0.00237 0.00236 3.10438 D25 0.31719 -0.00018 0.00000 0.00158 0.00158 0.31877 D26 0.62610 -0.00008 0.00000 0.00031 0.00031 0.62641 D27 -3.10273 0.00003 0.00000 0.00231 0.00231 -3.10041 D28 -2.87214 0.00000 0.00000 0.00106 0.00106 -2.87108 D29 -0.31778 0.00010 0.00000 0.00306 0.00307 -0.31472 D30 0.76137 0.00012 0.00000 0.00161 0.00161 0.76298 D31 -2.02431 0.00001 0.00000 -0.00093 -0.00093 -2.02524 D32 -3.14082 0.00001 0.00000 0.00043 0.00043 -3.14039 D33 1.05100 0.00011 0.00000 0.00360 0.00361 1.05461 D34 -1.43471 0.00004 0.00000 0.00510 0.00510 -1.42960 D35 1.43872 -0.00005 0.00000 0.00321 0.00321 1.44193 D36 -0.65264 0.00005 0.00000 0.00638 0.00638 -0.64626 D37 -3.13835 -0.00002 0.00000 0.00788 0.00788 -3.13047 D38 -1.04923 -0.00012 0.00000 -0.00149 -0.00149 -1.05072 D39 -3.14059 -0.00002 0.00000 0.00168 0.00168 -3.13891 D40 0.65689 -0.00009 0.00000 0.00318 0.00318 0.66007 D41 -0.76167 -0.00013 0.00000 -0.00254 -0.00254 -0.76421 D42 2.02328 -0.00006 0.00000 -0.00178 -0.00178 2.02149 Item Value Threshold Converged? Maximum Force 0.000729 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.013908 0.001800 NO RMS Displacement 0.003470 0.001200 NO Predicted change in Energy=-7.664986D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577627 -0.657346 1.244716 2 6 0 0.420411 0.403481 2.128434 3 6 0 1.514361 0.918231 2.813638 4 6 0 1.033865 -2.173608 2.495118 5 6 0 2.127820 -1.657491 3.178871 6 6 0 1.969097 -0.597136 4.062587 7 1 0 -0.291932 -1.058293 0.753745 8 1 0 -0.562606 0.597034 2.520484 9 1 0 3.110492 -1.847633 2.784197 10 1 0 1.073091 -0.545783 4.652925 11 1 0 2.835690 -0.188437 4.552257 12 1 0 1.473414 -0.711558 0.654349 13 1 0 1.361300 1.714621 3.520903 14 1 0 2.466196 0.956965 2.317098 15 1 0 0.082780 -2.213262 2.992964 16 1 0 1.190068 -2.971933 1.790758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389614 0.000000 3 C 2.412764 1.389676 0.000000 4 C 2.017599 2.674354 3.145122 0.000000 5 C 2.672890 2.875112 2.672839 1.389472 0.000000 6 C 3.143280 2.672192 2.015687 2.411821 1.389424 7 H 1.076078 2.129316 3.378239 2.456429 3.477855 8 H 2.121600 1.075867 2.122004 3.197783 3.571379 9 H 3.194086 3.568483 3.193509 2.121840 1.075902 10 H 3.445841 2.774914 2.391868 2.703236 2.126307 11 H 4.032189 3.472586 2.448146 3.379245 2.131991 12 H 1.074200 2.127217 2.705627 2.391490 2.774211 13 H 3.379557 2.131509 1.076053 4.034572 3.475008 14 H 2.706048 2.127715 1.074263 3.447281 2.773541 15 H 2.392095 2.776463 3.447872 1.074237 2.127353 16 H 2.455719 3.478479 4.035446 1.076033 2.129318 6 7 8 9 10 6 C 0.000000 7 H 4.034024 0.000000 8 H 3.195879 2.436132 0.000000 9 H 2.121510 4.040084 4.420135 0.000000 10 H 1.074226 4.162879 2.920418 3.055807 0.000000 11 H 1.076009 4.996735 4.036518 2.440181 1.801273 12 H 3.445995 1.801818 3.056182 2.916667 4.021984 13 H 2.450931 4.251987 2.439519 4.036343 2.544399 14 H 2.389366 3.756675 3.056887 2.915316 3.107263 15 H 2.704467 2.547246 2.921904 3.056846 2.552777 16 H 3.377537 2.633199 4.042511 2.437007 3.753917 11 12 13 14 15 11 H 0.000000 12 H 4.162107 0.000000 13 H 2.618998 3.757133 0.000000 14 H 2.538584 2.556231 1.801107 0.000000 15 H 3.756304 3.107748 4.164324 4.023406 0.000000 16 H 4.252270 2.545782 4.998652 4.164346 1.801935 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964176 -1.214849 0.256874 2 6 0 1.410478 -0.012399 -0.277875 3 6 0 0.985398 1.197822 0.256794 4 6 0 -0.986802 -1.197634 -0.257030 5 6 0 -1.410151 0.012522 0.278628 6 6 0 -0.963538 1.214074 -0.257384 7 1 0 1.282423 -2.136381 -0.198582 8 1 0 1.803305 -0.016207 -1.279455 9 1 0 -1.798982 0.016683 1.281802 10 1 0 -0.812283 1.282252 -1.318721 11 1 0 -1.273983 2.138603 0.197222 12 1 0 0.810870 -1.284980 1.317763 13 1 0 1.314850 2.115482 -0.198453 14 1 0 0.832381 1.271161 1.317572 15 1 0 -0.835441 -1.270419 -1.318056 16 1 0 -1.320507 -2.113412 0.198862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898980 4.0453695 2.4764071 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 231.8735600763 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.619312381 A.U. after 14 cycles Convg = 0.7074D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000426228 0.000612947 0.000099351 2 6 0.000054628 0.000435964 -0.000367553 3 6 -0.000381066 -0.000204400 0.000064493 4 6 0.000623447 -0.000155114 0.000111758 5 6 0.000199105 -0.000233265 0.000376856 6 6 0.000157692 0.000055907 -0.000021611 7 1 0.000118578 -0.000153339 -0.000020763 8 1 0.000064152 -0.000044802 0.000078587 9 1 -0.000071180 -0.000054676 -0.000009908 10 1 -0.000053912 0.000186219 0.000018569 11 1 0.000128404 -0.000466532 0.000104528 12 1 0.000022295 -0.000124054 -0.000013260 13 1 -0.000201939 0.000117764 -0.000232472 14 1 -0.000022405 -0.000014401 -0.000054298 15 1 -0.000032677 0.000006061 -0.000062963 16 1 -0.000178895 0.000035720 -0.000071314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623447 RMS 0.000218404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000685566 RMS 0.000201874 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.08258 -0.00080 0.01483 0.01578 0.01854 Eigenvalues --- 0.02406 0.02574 0.02640 0.03170 0.03306 Eigenvalues --- 0.03831 0.04462 0.05334 0.06008 0.07060 Eigenvalues --- 0.09022 0.09278 0.09538 0.11473 0.12062 Eigenvalues --- 0.12259 0.12622 0.15093 0.15242 0.15672 Eigenvalues --- 0.16117 0.20589 0.30287 0.34421 0.34437 Eigenvalues --- 0.34440 0.34441 0.34446 0.34454 0.34477 Eigenvalues --- 0.34581 0.34599 0.34827 0.46851 0.48132 Eigenvalues --- 0.49728 0.536921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.11136 0.00272 0.00497 -0.12497 -0.00275 R6 R7 R8 R9 R10 1 0.00078 -0.00513 -0.00412 0.11196 0.00795 R11 R12 R13 R14 R15 1 0.00107 -0.11988 -0.00285 -0.00475 -0.00411 R16 A1 A2 A3 A4 1 -0.05077 -0.08877 -0.03232 -0.02042 -0.00972 A5 A6 A7 A8 A9 1 -0.00550 0.01745 -0.14742 0.11239 -0.02716 A10 A11 A12 A13 A14 1 0.09499 -0.12936 0.02229 0.17605 0.09592 A15 A16 A17 A18 A19 1 -0.04644 -0.07180 -0.05945 -0.02643 -0.02166 A20 A21 A22 A23 A24 1 0.00090 0.02965 -0.00711 0.09835 0.01878 A25 A26 A27 A28 A29 1 0.18484 -0.08874 0.11829 -0.14451 -0.11469 A30 D1 D2 D3 D4 1 0.08164 0.09116 0.08056 -0.17242 -0.18302 D5 D6 D7 D8 D9 1 0.18686 0.13592 -0.06909 0.19292 0.14197 D10 D11 D12 D13 D14 1 -0.06303 0.20240 0.01451 0.07608 0.17431 D15 D16 D17 D18 D19 1 -0.01358 0.04799 0.11799 -0.06990 -0.00833 D20 D21 D22 D23 D24 1 0.14427 0.11033 -0.15926 -0.19320 0.13671 D25 D26 D27 D28 D29 1 0.10276 -0.07669 0.13145 -0.04849 0.15965 D30 D31 D32 D33 D34 1 0.13773 0.12713 0.22989 0.13209 0.18886 D35 D36 D37 D38 D39 1 0.12142 0.02362 0.08039 0.07323 -0.02458 D40 D41 D42 1 0.03219 0.17142 0.19963 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02951 0.11136 0.00006 -0.08258 2 R2 0.00178 0.00272 -0.00013 -0.00080 3 R3 0.00131 0.00497 -0.00016 0.01483 4 R4 -0.02949 -0.12497 -0.00013 0.01578 5 R5 0.00000 -0.00275 0.00007 0.01854 6 R6 0.65800 0.00078 0.00001 0.02406 7 R7 -0.00177 -0.00513 -0.00001 0.02574 8 R8 -0.00130 -0.00412 0.00001 0.02640 9 R9 -0.02959 0.11196 0.00007 0.03170 10 R10 -0.00130 0.00795 0.00000 0.03306 11 R11 -0.00177 0.00107 -0.00001 0.03831 12 R12 0.02955 -0.11988 -0.00009 0.04462 13 R13 0.00000 -0.00285 -0.00015 0.05334 14 R14 0.00131 -0.00475 0.00007 0.06008 15 R15 0.00178 -0.00411 0.00026 0.07060 16 R16 -0.65777 -0.05077 -0.00001 0.09022 17 A1 -0.00146 -0.08877 0.00010 0.09278 18 A2 -0.01415 -0.03232 -0.00009 0.09538 19 A3 -0.01688 -0.02042 -0.00039 0.11473 20 A4 0.00007 -0.00972 -0.00014 0.12062 21 A5 0.01043 -0.00550 -0.00031 0.12259 22 A6 -0.01048 0.01745 0.00007 0.12622 23 A7 -0.07350 -0.14742 0.00005 0.15093 24 A8 0.00110 0.11239 -0.00011 0.15242 25 A9 0.01414 -0.02716 0.00010 0.15672 26 A10 0.01439 0.09499 -0.00078 0.16117 27 A11 -0.00676 -0.12936 -0.00043 0.20589 28 A12 0.01693 0.02229 -0.00055 0.30287 29 A13 -0.07350 0.17605 -0.00002 0.34421 30 A14 -0.00690 0.09592 -0.00001 0.34437 31 A15 0.01423 -0.04644 -0.00001 0.34440 32 A16 0.01408 -0.07180 0.00001 0.34441 33 A17 0.00145 -0.05945 0.00001 0.34446 34 A18 0.01686 -0.02643 -0.00003 0.34454 35 A19 -0.00008 -0.02166 -0.00002 0.34477 36 A20 -0.01048 0.00090 -0.00009 0.34581 37 A21 0.01057 0.02965 -0.00003 0.34599 38 A22 -0.01413 -0.00711 0.00001 0.34827 39 A23 -0.00114 0.09835 -0.00007 0.46851 40 A24 -0.01694 0.01878 -0.00105 0.48132 41 A25 0.07348 0.18484 -0.00092 0.49728 42 A26 -0.01418 -0.08874 -0.00019 0.53692 43 A27 0.00689 0.11829 0.000001000.00000 44 A28 0.07368 -0.14451 0.000001000.00000 45 A29 0.00690 -0.11469 0.000001000.00000 46 A30 -0.01458 0.08164 0.000001000.00000 47 D1 0.05649 0.09116 0.000001000.00000 48 D2 0.05851 0.08056 0.000001000.00000 49 D3 -0.00804 -0.17242 0.000001000.00000 50 D4 -0.00603 -0.18302 0.000001000.00000 51 D5 0.06129 0.18686 0.000001000.00000 52 D6 0.05650 0.13592 0.000001000.00000 53 D7 -0.00822 -0.06909 0.000001000.00000 54 D8 0.06341 0.19292 0.000001000.00000 55 D9 0.05863 0.14197 0.000001000.00000 56 D10 -0.00610 -0.06303 0.000001000.00000 57 D11 -0.00001 0.20240 0.000001000.00000 58 D12 0.03747 0.01451 0.000001000.00000 59 D13 0.08879 0.07608 0.000001000.00000 60 D14 -0.08877 0.17431 0.000001000.00000 61 D15 -0.05128 -0.01358 0.000001000.00000 62 D16 0.00003 0.04799 0.000001000.00000 63 D17 -0.03747 0.11799 0.000001000.00000 64 D18 0.00001 -0.06990 0.000001000.00000 65 D19 0.05133 -0.00833 0.000001000.00000 66 D20 -0.06150 0.14427 0.000001000.00000 67 D21 -0.06364 0.11033 0.000001000.00000 68 D22 0.00816 -0.15926 0.000001000.00000 69 D23 0.00602 -0.19320 0.000001000.00000 70 D24 -0.05640 0.13671 0.000001000.00000 71 D25 -0.05853 0.10276 0.000001000.00000 72 D26 0.00804 -0.07669 0.000001000.00000 73 D27 -0.05670 0.13145 0.000001000.00000 74 D28 0.00598 -0.04849 0.000001000.00000 75 D29 -0.05876 0.15965 0.000001000.00000 76 D30 0.06153 0.13773 0.000001000.00000 77 D31 0.06354 0.12713 0.000001000.00000 78 D32 0.00010 0.22989 0.000001000.00000 79 D33 0.03749 0.13209 0.000001000.00000 80 D34 0.08878 0.18886 0.000001000.00000 81 D35 -0.08873 0.12142 0.000001000.00000 82 D36 -0.05134 0.02362 0.000001000.00000 83 D37 -0.00005 0.08039 0.000001000.00000 84 D38 -0.03737 0.07323 0.000001000.00000 85 D39 0.00002 -0.02458 0.000001000.00000 86 D40 0.05131 0.03219 0.000001000.00000 87 D41 -0.06145 0.17142 0.000001000.00000 88 D42 -0.06351 0.19963 0.000001000.00000 RFO step: Lambda0=4.632328839D-08 Lambda=-8.18584813D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.047 Iteration 1 RMS(Cart)= 0.03153416 RMS(Int)= 0.00086884 Iteration 2 RMS(Cart)= 0.00083494 RMS(Int)= 0.00020433 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00020433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62599 -0.00051 0.00000 0.00953 0.00925 2.63524 R2 2.03349 -0.00003 0.00000 0.00026 0.00026 2.03376 R3 2.02994 0.00003 0.00000 0.00075 0.00075 2.03070 R4 2.62611 -0.00067 0.00000 -0.00016 -0.00013 2.62598 R5 2.03309 -0.00004 0.00000 0.00058 0.00058 2.03367 R6 5.94342 0.00050 0.00000 -0.01676 -0.01665 5.92677 R7 2.03345 -0.00004 0.00000 -0.00031 -0.00031 2.03313 R8 2.03006 0.00000 0.00000 0.00010 0.00010 2.03016 R9 2.62572 -0.00032 0.00000 0.00882 0.00884 2.63457 R10 2.03001 0.00000 0.00000 0.00111 0.00111 2.03113 R11 2.03341 -0.00001 0.00000 -0.00030 -0.00030 2.03310 R12 2.62563 -0.00032 0.00000 -0.00289 -0.00317 2.62246 R13 2.03316 -0.00005 0.00000 0.00030 0.00030 2.03346 R14 2.02999 0.00006 0.00000 -0.00140 -0.00140 2.02859 R15 2.03336 -0.00003 0.00000 0.00064 0.00064 2.03400 R16 5.93994 0.00069 0.00000 -0.01387 -0.01377 5.92617 A1 2.07507 -0.00027 0.00000 0.03292 0.03368 2.10876 A2 2.07417 0.00013 0.00000 -0.01660 -0.01659 2.05757 A3 1.98702 0.00006 0.00000 -0.01182 -0.01221 1.97481 A4 2.10281 0.00003 0.00000 -0.01956 -0.01971 2.08311 A5 2.06287 0.00001 0.00000 0.00761 0.00754 2.07041 A6 2.06343 -0.00007 0.00000 0.00834 0.00844 2.07187 A7 1.00708 0.00041 0.00000 -0.01509 -0.01500 0.99208 A8 2.07859 -0.00030 0.00000 0.01201 0.01208 2.09067 A9 2.07480 0.00002 0.00000 -0.01751 -0.01765 2.05716 A10 2.45341 0.00010 0.00000 0.01895 0.01911 2.47251 A11 1.69512 -0.00020 0.00000 -0.01366 -0.01403 1.68108 A12 1.98575 0.00011 0.00000 0.00457 0.00458 1.99033 A13 1.00596 0.00048 0.00000 0.00552 0.00583 1.01179 A14 1.69574 -0.00018 0.00000 0.00745 0.00734 1.70307 A15 2.45508 -0.00001 0.00000 -0.00666 -0.00674 2.44834 A16 2.07454 0.00003 0.00000 -0.00293 -0.00298 2.07157 A17 2.07535 -0.00022 0.00000 0.01067 0.01062 2.08597 A18 1.98723 0.00007 0.00000 -0.00901 -0.00899 1.97824 A19 2.10194 0.00006 0.00000 0.00790 0.00761 2.10956 A20 2.06341 -0.00009 0.00000 -0.00002 0.00014 2.06355 A21 2.06295 0.00002 0.00000 -0.00455 -0.00448 2.05847 A22 2.07293 0.00012 0.00000 0.00803 0.00771 2.08064 A23 2.07980 -0.00030 0.00000 -0.01564 -0.01498 2.06482 A24 1.98615 0.00003 0.00000 0.00766 0.00745 1.99360 A25 1.00670 0.00045 0.00000 -0.00255 -0.00271 1.00400 A26 2.45575 -0.00005 0.00000 -0.02360 -0.02374 2.43201 A27 1.69562 -0.00014 0.00000 0.01837 0.01857 1.71419 A28 1.00720 0.00037 0.00000 -0.00738 -0.00713 1.00007 A29 1.69545 -0.00019 0.00000 -0.02285 -0.02264 1.67282 A30 2.45241 0.00017 0.00000 0.02957 0.02924 2.48165 D1 3.10471 0.00002 0.00000 -0.01157 -0.01178 3.09293 D2 0.31649 0.00012 0.00000 -0.00202 -0.00211 0.31438 D3 -0.62662 -0.00012 0.00000 -0.00729 -0.00706 -0.63368 D4 2.86835 -0.00001 0.00000 0.00227 0.00261 2.87096 D5 -0.76293 0.00017 0.00000 -0.00995 -0.00953 -0.77246 D6 -3.10072 -0.00012 0.00000 -0.02601 -0.02586 -3.12657 D7 0.62575 0.00017 0.00000 -0.02575 -0.02543 0.60033 D8 2.02518 0.00009 0.00000 -0.01965 -0.01940 2.00578 D9 -0.31261 -0.00020 0.00000 -0.03572 -0.03572 -0.34833 D10 -2.86932 0.00008 0.00000 -0.03546 -0.03529 -2.90461 D11 3.14054 0.00009 0.00000 0.04884 0.04897 -3.09368 D12 -1.05244 0.00015 0.00000 0.03920 0.03942 -1.01302 D13 1.43975 -0.00010 0.00000 0.02171 0.02185 1.46161 D14 -1.43446 0.00002 0.00000 0.04246 0.04240 -1.39205 D15 0.65576 0.00007 0.00000 0.03282 0.03285 0.68861 D16 -3.13524 -0.00018 0.00000 0.01533 0.01529 -3.11995 D17 1.04985 0.00002 0.00000 0.05765 0.05747 1.10732 D18 3.14006 0.00008 0.00000 0.04801 0.04792 -3.09521 D19 -0.65094 -0.00017 0.00000 0.03052 0.03036 -0.62058 D20 0.76365 -0.00009 0.00000 0.00148 0.00138 0.76503 D21 -2.02195 -0.00006 0.00000 -0.00796 -0.00811 -2.03006 D22 -0.62531 -0.00014 0.00000 -0.01461 -0.01467 -0.63998 D23 2.87227 -0.00011 0.00000 -0.02405 -0.02415 2.84811 D24 3.10438 0.00005 0.00000 -0.00932 -0.00925 3.09513 D25 0.31877 0.00008 0.00000 -0.01876 -0.01873 0.30004 D26 0.62641 0.00009 0.00000 -0.02433 -0.02447 0.60194 D27 -3.10041 -0.00018 0.00000 -0.02171 -0.02171 -3.12213 D28 -2.87108 0.00004 0.00000 -0.01399 -0.01410 -2.88517 D29 -0.31472 -0.00023 0.00000 -0.01137 -0.01134 -0.32606 D30 0.76298 -0.00009 0.00000 0.02837 0.02843 0.79141 D31 -2.02524 0.00001 0.00000 0.03793 0.03810 -1.98714 D32 -3.14039 0.00005 0.00000 -0.01768 -0.01780 3.12499 D33 1.05461 -0.00014 0.00000 -0.04391 -0.04407 1.01054 D34 -1.42960 -0.00011 0.00000 -0.06554 -0.06585 -1.49545 D35 1.44193 -0.00004 0.00000 -0.08035 -0.08004 1.36189 D36 -0.64626 -0.00023 0.00000 -0.10658 -0.10630 -0.75256 D37 -3.13047 -0.00020 0.00000 -0.12821 -0.12809 3.02463 D38 -1.05072 0.00020 0.00000 -0.04916 -0.04926 -1.09998 D39 -3.13891 0.00001 0.00000 -0.07539 -0.07553 3.06875 D40 0.66007 0.00004 0.00000 -0.09702 -0.09731 0.56276 D41 -0.76421 0.00019 0.00000 0.01770 0.01749 -0.74672 D42 2.02149 0.00014 0.00000 0.02805 0.02786 2.04935 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.113185 0.001800 NO RMS Displacement 0.031563 0.001200 NO Predicted change in Energy=-7.368730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585610 -0.661080 1.255331 2 6 0 0.412292 0.395073 2.149286 3 6 0 1.519456 0.924241 2.801344 4 6 0 1.029518 -2.156615 2.477717 5 6 0 2.119602 -1.651586 3.185051 6 6 0 1.965776 -0.594147 4.070492 7 1 0 -0.259938 -1.118188 0.771239 8 1 0 -0.563543 0.556857 2.573218 9 1 0 3.107843 -1.857471 2.812368 10 1 0 1.056943 -0.512236 4.635899 11 1 0 2.838403 -0.225004 4.581157 12 1 0 1.473018 -0.666228 0.649326 13 1 0 1.392020 1.729920 3.502895 14 1 0 2.450933 0.952630 2.266833 15 1 0 0.072931 -2.200081 2.965882 16 1 0 1.180808 -2.948231 1.765007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394508 0.000000 3 C 2.403220 1.389608 0.000000 4 C 1.981894 2.645740 3.136310 0.000000 5 C 2.656700 2.859463 2.672506 1.394152 0.000000 6 C 3.135996 2.661372 2.028655 2.419673 1.387748 7 H 1.076217 2.154267 3.385127 2.377623 3.431212 8 H 2.130903 1.076172 2.127416 3.147998 3.528573 9 H 3.196463 3.574860 3.203282 2.126244 1.076058 10 H 3.416511 2.724340 2.375495 2.713389 2.128925 11 H 4.040588 3.490631 2.495619 3.380480 2.121537 12 H 1.074599 2.121645 2.676365 2.400200 2.796231 13 H 3.379160 2.138677 1.075887 4.035784 3.473469 14 H 2.665826 2.116777 1.074317 3.425244 2.781159 15 H 2.357402 2.741682 3.446867 1.074826 2.130198 16 H 2.417662 3.451951 4.023023 1.075872 2.139895 6 7 8 9 10 6 C 0.000000 7 H 4.014161 0.000000 8 H 3.156596 2.478927 0.000000 9 H 2.117353 4.006831 4.400597 0.000000 10 H 1.073486 4.127583 2.832594 3.056324 0.000000 11 H 1.076347 4.991289 4.026955 2.422016 1.805298 12 H 3.457222 1.795067 3.056939 2.961498 4.011184 13 H 2.460214 4.278157 2.462641 4.036119 2.534412 14 H 2.425094 3.724770 3.055744 2.936973 3.114725 15 H 2.716993 2.469362 2.856570 3.058045 2.570225 16 H 3.387203 2.532268 3.997700 2.449528 3.767151 11 12 13 14 15 11 H 0.000000 12 H 4.185481 0.000000 13 H 2.660151 3.727055 0.000000 14 H 2.625461 2.488644 1.803698 0.000000 15 H 3.762695 3.111170 4.180106 4.010380 0.000000 16 H 4.253737 2.556887 4.994994 4.133009 1.797002 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959900 1.202991 -0.256136 2 6 0 1.395908 -0.000162 0.297915 3 6 0 0.984680 -1.200064 -0.269658 4 6 0 -0.957264 1.208082 0.246220 5 6 0 -1.405977 -0.005478 -0.272999 6 6 0 -0.973513 -1.211495 0.260238 7 1 0 1.227348 2.144822 0.190706 8 1 0 1.744538 -0.002547 1.316050 9 1 0 -1.818240 -0.012583 -1.266926 10 1 0 -0.783601 -1.280083 1.314562 11 1 0 -1.332085 -2.123867 -0.184201 12 1 0 0.857007 1.256358 -1.324466 13 1 0 1.305619 -2.132512 0.160541 14 1 0 0.852625 -1.232258 -1.335341 15 1 0 -0.802829 1.290058 1.306730 16 1 0 -1.272785 2.129371 -0.211134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5845077 4.0870287 2.4952325 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 232.2591273223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.618625834 A.U. after 14 cycles Convg = 0.3405D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248989 -0.004982073 0.002159743 2 6 0.001628715 0.004161489 -0.000454615 3 6 -0.005966031 0.002176741 -0.005787975 4 6 -0.001200534 0.003975822 -0.002396835 5 6 0.001938999 -0.000594590 0.002904275 6 6 0.001997801 -0.007194518 -0.000461972 7 1 -0.002010195 0.004923035 -0.000486815 8 1 0.000407784 0.000228261 -0.000325050 9 1 -0.000309886 -0.000077792 -0.000259330 10 1 0.000427901 -0.000592734 0.000946264 11 1 -0.000858503 0.002429235 -0.000805791 12 1 0.000818169 -0.001217423 0.000459962 13 1 -0.000574558 -0.000794350 0.000395835 14 1 0.001227449 -0.000594146 0.002013485 15 1 0.000567591 -0.000730320 0.000814047 16 1 0.001656309 -0.001116637 0.001284772 ------------------------------------------------------------------- Cartesian Forces: Max 0.007194518 RMS 0.002368821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006030331 RMS 0.001677715 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.07828 0.00628 0.01346 0.01728 0.02034 Eigenvalues --- 0.02470 0.02580 0.02707 0.02985 0.03335 Eigenvalues --- 0.03811 0.04454 0.05230 0.06188 0.06966 Eigenvalues --- 0.08948 0.09286 0.09545 0.11537 0.12119 Eigenvalues --- 0.12214 0.12678 0.15010 0.15305 0.15627 Eigenvalues --- 0.16246 0.20786 0.30376 0.34421 0.34437 Eigenvalues --- 0.34441 0.34442 0.34446 0.34456 0.34478 Eigenvalues --- 0.34583 0.34599 0.34825 0.46806 0.48539 Eigenvalues --- 0.49982 0.539101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.11956 0.00316 0.00553 -0.11914 -0.00179 R6 R7 R8 R9 R10 1 -0.00623 -0.00527 -0.00411 0.11990 0.00880 R11 R12 R13 R14 R15 1 0.00071 -0.11976 -0.00231 -0.00607 -0.00319 R16 A1 A2 A3 A4 1 -0.08900 -0.05667 -0.04425 -0.03211 -0.02273 A5 A6 A7 A8 A9 1 -0.00102 0.02364 -0.15532 0.11645 -0.04010 A10 A11 A12 A13 A14 1 0.10295 -0.13350 0.02733 0.17694 0.10075 A15 A16 A17 A18 A19 1 -0.05183 -0.07370 -0.04875 -0.03272 -0.01792 A20 A21 A22 A23 A24 1 0.00436 0.02449 -0.00874 0.09041 0.02310 A25 A26 A27 A28 A29 1 0.18310 -0.10387 0.13199 -0.14783 -0.12014 A30 D1 D2 D3 D4 1 0.09701 0.09230 0.08763 -0.16668 -0.17135 D5 D6 D7 D8 D9 1 0.18902 0.13038 -0.06699 0.18856 0.12993 D10 D11 D12 D13 D14 1 -0.06745 0.22654 0.03877 0.08478 0.18738 D15 D16 D17 D18 D19 1 -0.00039 0.04562 0.14645 -0.04132 0.00469 D20 D21 D22 D23 D24 1 0.13655 0.09614 -0.16980 -0.21021 0.12355 D25 D26 D27 D28 D29 1 0.08315 -0.09084 0.10884 -0.05438 0.14529 D30 D31 D32 D33 D34 1 0.15735 0.15267 0.21523 0.10351 0.13660 D35 D36 D37 D38 D39 1 0.06712 -0.04460 -0.01151 0.04538 -0.06633 D40 D41 D42 1 -0.03325 0.17530 0.21175 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02956 0.11956 0.00441 -0.07828 2 R2 0.00177 0.00316 0.00112 0.00628 3 R3 0.00130 0.00553 -0.00171 0.01346 4 R4 -0.03094 -0.11914 0.00045 0.01728 5 R5 0.00000 -0.00179 0.00202 0.02034 6 R6 0.65737 -0.00623 0.00068 0.02470 7 R7 -0.00178 -0.00527 -0.00070 0.02580 8 R8 -0.00130 -0.00411 0.00208 0.02707 9 R9 -0.02764 0.11990 -0.00026 0.02985 10 R10 -0.00130 0.00880 0.00100 0.03335 11 R11 -0.00178 0.00071 0.00058 0.03811 12 R12 0.02889 -0.11976 0.00065 0.04454 13 R13 0.00000 -0.00231 0.00139 0.05230 14 R14 0.00130 -0.00607 -0.00236 0.06188 15 R15 0.00177 -0.00319 0.00010 0.06966 16 R16 -0.65741 -0.08900 -0.00157 0.08948 17 A1 0.00025 -0.05667 -0.00064 0.09286 18 A2 -0.01461 -0.04425 0.00005 0.09545 19 A3 -0.01740 -0.03211 -0.00100 0.11537 20 A4 -0.00013 -0.02273 0.00012 0.12119 21 A5 0.01025 -0.00102 -0.00163 0.12214 22 A6 -0.01018 0.02364 -0.00122 0.12678 23 A7 -0.07366 -0.15532 0.00044 0.15010 24 A8 0.00322 0.11645 -0.00073 0.15305 25 A9 0.01254 -0.04010 0.00054 0.15627 26 A10 0.01578 0.10295 -0.00319 0.16246 27 A11 -0.00858 -0.13350 -0.00696 0.20786 28 A12 0.01655 0.02733 -0.00281 0.30376 29 A13 -0.07214 0.17694 -0.00019 0.34421 30 A14 -0.00725 0.10075 -0.00018 0.34437 31 A15 0.01458 -0.05183 0.00018 0.34441 32 A16 0.01549 -0.07370 0.00023 0.34442 33 A17 -0.00078 -0.04875 -0.00009 0.34446 34 A18 0.01749 -0.03272 0.00037 0.34456 35 A19 0.00019 -0.01792 -0.00001 0.34478 36 A20 -0.01022 0.00436 -0.00064 0.34583 37 A21 0.01009 0.02449 0.00007 0.34599 38 A22 -0.01325 -0.00874 0.00003 0.34825 39 A23 -0.00212 0.09041 -0.00015 0.46806 40 A24 -0.01657 0.02310 -0.00694 0.48539 41 A25 0.07438 0.18310 -0.00702 0.49982 42 A26 -0.01771 -0.10387 -0.00560 0.53910 43 A27 0.00909 0.13199 0.000001000.00000 44 A28 0.07127 -0.14783 0.000001000.00000 45 A29 0.00639 -0.12014 0.000001000.00000 46 A30 -0.01272 0.09701 0.000001000.00000 47 D1 0.05816 0.09230 0.000001000.00000 48 D2 0.06046 0.08763 0.000001000.00000 49 D3 -0.00700 -0.16668 0.000001000.00000 50 D4 -0.00470 -0.17135 0.000001000.00000 51 D5 0.06397 0.18902 0.000001000.00000 52 D6 0.05767 0.13038 0.000001000.00000 53 D7 -0.00686 -0.06699 0.000001000.00000 54 D8 0.06591 0.18856 0.000001000.00000 55 D9 0.05962 0.12993 0.000001000.00000 56 D10 -0.00491 -0.06745 0.000001000.00000 57 D11 0.00066 0.22654 0.000001000.00000 58 D12 0.03809 0.03877 0.000001000.00000 59 D13 0.08915 0.08478 0.000001000.00000 60 D14 -0.08931 0.18738 0.000001000.00000 61 D15 -0.05188 -0.00039 0.000001000.00000 62 D16 -0.00083 0.04562 0.000001000.00000 63 D17 -0.03817 0.14645 0.000001000.00000 64 D18 -0.00074 -0.04132 0.000001000.00000 65 D19 0.05031 0.00469 0.000001000.00000 66 D20 -0.06060 0.13655 0.000001000.00000 67 D21 -0.06276 0.09614 0.000001000.00000 68 D22 0.00803 -0.16980 0.000001000.00000 69 D23 0.00586 -0.21021 0.000001000.00000 70 D24 -0.05641 0.12355 0.000001000.00000 71 D25 -0.05858 0.08315 0.000001000.00000 72 D26 0.00811 -0.09084 0.000001000.00000 73 D27 -0.05575 0.10884 0.000001000.00000 74 D28 0.00636 -0.05438 0.000001000.00000 75 D29 -0.05749 0.14529 0.000001000.00000 76 D30 0.06246 0.15735 0.000001000.00000 77 D31 0.06476 0.15267 0.000001000.00000 78 D32 -0.00318 0.21523 0.000001000.00000 79 D33 0.03649 0.10351 0.000001000.00000 80 D34 0.08789 0.13660 0.000001000.00000 81 D35 -0.09006 0.06712 0.000001000.00000 82 D36 -0.05040 -0.04460 0.000001000.00000 83 D37 0.00101 -0.01151 0.000001000.00000 84 D38 -0.03947 0.04538 0.000001000.00000 85 D39 0.00020 -0.06633 0.000001000.00000 86 D40 0.05160 -0.03325 0.000001000.00000 87 D41 -0.06235 0.17530 0.000001000.00000 88 D42 -0.06409 0.21175 0.000001000.00000 RFO step: Lambda0=2.477291385D-04 Lambda=-1.56758540D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02866056 RMS(Int)= 0.00066241 Iteration 2 RMS(Cart)= 0.00065270 RMS(Int)= 0.00015867 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00015867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63524 -0.00137 0.00000 -0.01013 -0.01033 2.62491 R2 2.03376 -0.00029 0.00000 -0.00044 -0.00044 2.03331 R3 2.03070 0.00042 0.00000 -0.00044 -0.00044 2.03026 R4 2.62598 -0.00603 0.00000 0.00016 0.00017 2.62615 R5 2.03367 -0.00046 0.00000 -0.00083 -0.00083 2.03284 R6 5.92677 0.00308 0.00000 0.02092 0.02101 5.94777 R7 2.03313 -0.00027 0.00000 0.00022 0.00022 2.03335 R8 2.03016 0.00005 0.00000 -0.00001 -0.00001 2.03015 R9 2.63457 -0.00191 0.00000 -0.00999 -0.00998 2.62459 R10 2.03113 -0.00011 0.00000 -0.00118 -0.00118 2.02994 R11 2.03310 0.00020 0.00000 0.00033 0.00033 2.03343 R12 2.62246 -0.00534 0.00000 0.00289 0.00269 2.62515 R13 2.03346 -0.00018 0.00000 -0.00038 -0.00038 2.03308 R14 2.02859 0.00009 0.00000 0.00134 0.00134 2.02993 R15 2.03400 -0.00025 0.00000 -0.00055 -0.00055 2.03345 R16 5.92617 0.00365 0.00000 0.01650 0.01658 5.94276 A1 2.10876 -0.00370 0.00000 -0.02718 -0.02666 2.08210 A2 2.05757 0.00046 0.00000 0.01420 0.01426 2.07184 A3 1.97481 0.00126 0.00000 0.00916 0.00890 1.98370 A4 2.08311 0.00048 0.00000 0.01726 0.01714 2.10025 A5 2.07041 -0.00066 0.00000 -0.00660 -0.00665 2.06375 A6 2.07187 0.00009 0.00000 -0.00796 -0.00788 2.06399 A7 0.99208 0.00133 0.00000 0.01544 0.01542 1.00750 A8 2.09067 -0.00076 0.00000 -0.01255 -0.01242 2.07825 A9 2.05716 0.00073 0.00000 0.01756 0.01742 2.07458 A10 2.47251 0.00041 0.00000 -0.01903 -0.01889 2.45362 A11 1.68108 -0.00132 0.00000 0.01360 0.01328 1.69437 A12 1.99033 0.00025 0.00000 -0.00403 -0.00404 1.98629 A13 1.01179 0.00478 0.00000 -0.00262 -0.00236 1.00944 A14 1.70307 -0.00065 0.00000 -0.00724 -0.00730 1.69577 A15 2.44834 -0.00055 0.00000 0.00622 0.00612 2.45446 A16 2.07157 0.00105 0.00000 0.00422 0.00421 2.07577 A17 2.08597 -0.00399 0.00000 -0.01215 -0.01220 2.07377 A18 1.97824 0.00107 0.00000 0.00841 0.00843 1.98667 A19 2.10956 0.00061 0.00000 -0.00359 -0.00381 2.10574 A20 2.06355 -0.00107 0.00000 -0.00232 -0.00219 2.06136 A21 2.05847 0.00030 0.00000 0.00319 0.00326 2.06173 A22 2.08064 0.00077 0.00000 -0.00425 -0.00459 2.07605 A23 2.06482 -0.00062 0.00000 0.00587 0.00626 2.07109 A24 1.99360 -0.00002 0.00000 -0.00658 -0.00665 1.98696 A25 1.00400 0.00517 0.00000 0.00545 0.00526 1.00926 A26 2.43201 0.00052 0.00000 0.02484 0.02491 2.45692 A27 1.71419 -0.00199 0.00000 -0.02191 -0.02173 1.69247 A28 1.00007 0.00063 0.00000 0.00872 0.00891 1.00898 A29 1.67282 0.00007 0.00000 0.02283 0.02304 1.69585 A30 2.48165 -0.00040 0.00000 -0.02421 -0.02444 2.45722 D1 3.09293 0.00250 0.00000 0.01196 0.01171 3.10464 D2 0.31438 0.00274 0.00000 0.00553 0.00540 0.31978 D3 -0.63368 -0.00076 0.00000 0.00822 0.00840 -0.62527 D4 2.87096 -0.00052 0.00000 0.00179 0.00209 2.87305 D5 -0.77246 0.00209 0.00000 0.00931 0.00966 -0.76280 D6 -3.12657 0.00112 0.00000 0.02539 0.02554 -3.10103 D7 0.60033 0.00060 0.00000 0.02471 0.02499 0.62532 D8 2.00578 0.00169 0.00000 0.01603 0.01623 2.02202 D9 -0.34833 0.00072 0.00000 0.03211 0.03211 -0.31621 D10 -2.90461 0.00020 0.00000 0.03143 0.03156 -2.87305 D11 -3.09368 -0.00069 0.00000 -0.04252 -0.04237 -3.13605 D12 -1.01302 0.00005 0.00000 -0.03231 -0.03212 -1.04514 D13 1.46161 0.00019 0.00000 -0.01707 -0.01694 1.44467 D14 -1.39205 -0.00058 0.00000 -0.03594 -0.03599 -1.42804 D15 0.68861 0.00016 0.00000 -0.02572 -0.02573 0.66287 D16 -3.11995 0.00030 0.00000 -0.01049 -0.01055 -3.13050 D17 1.10732 -0.00217 0.00000 -0.05088 -0.05101 1.05631 D18 -3.09521 -0.00144 0.00000 -0.04066 -0.04075 -3.13596 D19 -0.62058 -0.00129 0.00000 -0.02543 -0.02557 -0.64615 D20 0.76503 0.00014 0.00000 -0.00607 -0.00606 0.75897 D21 -2.03006 0.00059 0.00000 0.00211 0.00205 -2.02801 D22 -0.63998 -0.00137 0.00000 0.00851 0.00849 -0.63149 D23 2.84811 -0.00091 0.00000 0.01668 0.01660 2.86472 D24 3.09513 0.00166 0.00000 0.00482 0.00491 3.10004 D25 0.30004 0.00212 0.00000 0.01300 0.01302 0.31306 D26 0.60194 0.00118 0.00000 0.02906 0.02899 0.63093 D27 -3.12213 0.00141 0.00000 0.01785 0.01780 -3.10433 D28 -2.88517 0.00046 0.00000 0.01985 0.01983 -2.86535 D29 -0.32606 0.00069 0.00000 0.00864 0.00864 -0.31742 D30 0.79141 -0.00051 0.00000 -0.02800 -0.02793 0.76348 D31 -1.98714 -0.00027 0.00000 -0.03442 -0.03425 -2.02139 D32 3.12499 0.00047 0.00000 0.01077 0.01066 3.13566 D33 1.01054 -0.00024 0.00000 0.03400 0.03382 1.04436 D34 -1.49545 0.00041 0.00000 0.04433 0.04413 -1.45132 D35 1.36189 0.00109 0.00000 0.05872 0.05894 1.42083 D36 -0.75256 0.00038 0.00000 0.08195 0.08210 -0.67047 D37 3.02463 0.00103 0.00000 0.09227 0.09240 3.11703 D38 -1.09998 0.00140 0.00000 0.04094 0.04084 -1.05914 D39 3.06875 0.00069 0.00000 0.06417 0.06400 3.13275 D40 0.56276 0.00134 0.00000 0.07450 0.07431 0.63706 D41 -0.74672 0.00122 0.00000 -0.01223 -0.01240 -0.75912 D42 2.04935 0.00050 0.00000 -0.02145 -0.02157 2.02779 Item Value Threshold Converged? Maximum Force 0.006030 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.103216 0.001800 NO RMS Displacement 0.028708 0.001200 NO Predicted change in Energy=-7.028253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576254 -0.654697 1.245260 2 6 0 0.416296 0.405646 2.128167 3 6 0 1.511146 0.921715 2.810986 4 6 0 1.034461 -2.173204 2.493907 5 6 0 2.126066 -1.659980 3.182356 6 6 0 1.971873 -0.596560 4.062786 7 1 0 -0.287865 -1.063569 0.751437 8 1 0 -0.566047 0.595153 2.523506 9 1 0 3.109384 -1.857820 2.793234 10 1 0 1.077186 -0.536777 4.654270 11 1 0 2.844578 -0.201547 4.552932 12 1 0 1.473429 -0.705029 0.656356 13 1 0 1.358380 1.718143 3.518199 14 1 0 2.461898 0.961029 2.312317 15 1 0 0.080976 -2.213042 2.987045 16 1 0 1.193658 -2.971608 1.790284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389042 0.000000 3 C 2.410518 1.389701 0.000000 4 C 2.018647 2.677006 3.147427 0.000000 5 C 2.676724 2.881222 2.679774 1.388871 0.000000 6 C 3.144771 2.677123 2.020997 2.413697 1.389171 7 H 1.075983 2.133031 3.379281 2.452761 3.477375 8 H 2.121530 1.075734 2.122268 3.197859 3.573119 9 H 3.203198 3.580268 3.206322 2.119993 1.075858 10 H 3.447635 2.775992 2.390233 2.710514 2.127972 11 H 4.036253 3.484928 2.464576 3.376914 2.126445 12 H 1.074367 2.125408 2.700028 2.392661 2.778226 13 H 3.377624 2.131282 1.076004 4.036915 3.480495 14 H 2.702746 2.127640 1.074312 3.448764 2.781985 15 H 2.389049 2.776264 3.450085 1.074200 2.127538 16 H 2.458926 3.481997 4.037400 1.076047 2.127820 6 7 8 9 10 6 C 0.000000 7 H 4.036031 0.000000 8 H 3.198530 2.443148 0.000000 9 H 2.120489 4.042409 4.427033 0.000000 10 H 1.074193 4.168090 2.919184 3.055886 0.000000 11 H 1.076055 5.000665 4.047921 2.431029 1.801756 12 H 3.444413 1.799930 3.055517 2.927717 4.021024 13 H 2.455767 4.254764 2.440070 4.047110 2.540549 14 H 2.393815 3.754536 3.057273 2.931967 3.105735 15 H 2.710300 2.540724 2.918813 3.055323 2.565529 16 H 3.377978 2.629587 4.044250 2.432373 3.760902 11 12 13 14 15 11 H 0.000000 12 H 4.161352 0.000000 13 H 2.639065 3.751685 0.000000 14 H 2.553112 2.548534 1.801423 0.000000 15 H 3.759736 3.105663 4.167505 4.024770 0.000000 16 H 4.246292 2.549793 5.000659 4.164923 1.801588 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965012 1.213786 -0.257249 2 6 0 1.413403 0.013479 0.279077 3 6 0 0.990022 -1.196602 -0.257319 4 6 0 -0.987255 1.197822 0.255914 5 6 0 -1.414056 -0.012833 -0.274294 6 6 0 -0.964702 -1.215770 0.255630 7 1 0 1.276301 2.140340 0.192569 8 1 0 1.802129 0.017753 1.282111 9 1 0 -1.812509 -0.016175 -1.273641 10 1 0 -0.807292 -1.290465 1.315598 11 1 0 -1.288513 -2.134331 -0.201847 12 1 0 0.812406 1.279710 -1.318677 13 1 0 1.320084 -2.114196 0.197506 14 1 0 0.838081 -1.268695 -1.318385 15 1 0 -0.831839 1.274946 1.316010 16 1 0 -1.323390 2.111818 -0.201799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927122 4.0315433 2.4706778 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 231.7517198431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.619305102 A.U. after 12 cycles Convg = 0.6691D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000498674 -0.000554665 -0.000814490 2 6 0.000380235 0.000011981 0.000480396 3 6 -0.000108656 -0.000093664 0.000056850 4 6 -0.000394142 -0.000276999 -0.000003122 5 6 0.000319884 0.000490791 -0.000267745 6 6 0.000200739 -0.000658091 0.000461301 7 1 -0.000290846 0.000370487 0.000247399 8 1 -0.000032563 0.000101422 0.000034918 9 1 0.000046227 0.000090418 -0.000041265 10 1 -0.000023627 -0.000030733 -0.000020265 11 1 -0.000238338 0.000678213 -0.000007322 12 1 0.000056282 -0.000135216 0.000058670 13 1 -0.000086347 0.000029750 -0.000099370 14 1 -0.000055109 -0.000057950 0.000015822 15 1 -0.000010368 -0.000002851 0.000041721 16 1 -0.000262045 0.000037108 -0.000143499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814490 RMS 0.000285804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000707620 RMS 0.000159404 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.08685 0.00915 0.01444 0.01828 0.02097 Eigenvalues --- 0.02422 0.02558 0.02747 0.03181 0.03384 Eigenvalues --- 0.03805 0.04581 0.05527 0.05755 0.06965 Eigenvalues --- 0.08982 0.09180 0.09569 0.11435 0.12043 Eigenvalues --- 0.12301 0.12588 0.15118 0.15260 0.15683 Eigenvalues --- 0.16682 0.21240 0.30443 0.34421 0.34437 Eigenvalues --- 0.34442 0.34444 0.34446 0.34456 0.34479 Eigenvalues --- 0.34587 0.34599 0.34823 0.46869 0.48861 Eigenvalues --- 0.50216 0.538891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.12616 0.00280 0.00614 -0.11717 -0.00191 R6 R7 R8 R9 R10 1 -0.00986 -0.00531 -0.00356 0.11817 0.00823 R11 R12 R13 R14 R15 1 0.00156 -0.12136 -0.00131 -0.00762 -0.00345 R16 A1 A2 A3 A4 1 -0.07747 -0.07264 -0.04598 -0.02592 -0.02420 A5 A6 A7 A8 A9 1 -0.00364 0.02460 -0.16013 0.12472 -0.03570 A10 A11 A12 A13 A14 1 0.09155 -0.12360 0.02129 0.17658 0.10344 A15 A16 A17 A18 A19 1 -0.04103 -0.07026 -0.07395 -0.02545 -0.01080 A20 A21 A22 A23 A24 1 0.00011 0.01886 0.00219 0.08302 0.02760 A25 A26 A27 A28 A29 1 0.18677 -0.08001 0.11227 -0.15581 -0.10549 A30 D1 D2 D3 D4 1 0.07615 0.10184 0.10680 -0.17107 -0.16612 D5 D6 D7 D8 D9 1 0.18363 0.14302 -0.06670 0.17302 0.13241 D10 D11 D12 D13 D14 1 -0.07731 0.21542 0.02550 0.11536 0.19468 D15 D16 D17 D18 D19 1 0.00477 0.09462 0.14221 -0.04771 0.04215 D20 D21 D22 D23 D24 1 0.13261 0.10305 -0.17966 -0.20922 0.13666 D25 D26 D27 D28 D29 1 0.10710 -0.07432 0.13773 -0.04847 0.16359 D30 D31 D32 D33 D34 1 0.14123 0.14619 0.19916 0.09396 0.11974 D35 D36 D37 D38 D39 1 0.06798 -0.03723 -0.01145 0.02986 -0.07535 D40 D41 D42 1 -0.04956 0.17651 0.20236 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02973 0.12616 0.00006 -0.08685 2 R2 0.00178 0.00280 0.00048 0.00915 3 R3 0.00131 0.00614 0.00002 0.01444 4 R4 -0.02973 -0.11717 -0.00013 0.01828 5 R5 0.00000 -0.00191 0.00023 0.02097 6 R6 0.65806 -0.00986 -0.00001 0.02422 7 R7 -0.00177 -0.00531 0.00014 0.02558 8 R8 -0.00130 -0.00356 -0.00010 0.02747 9 R9 -0.02935 0.11817 0.00003 0.03181 10 R10 -0.00130 0.00823 0.00003 0.03384 11 R11 -0.00177 0.00156 -0.00007 0.03805 12 R12 0.02943 -0.12136 0.00018 0.04581 13 R13 0.00001 -0.00131 -0.00005 0.05527 14 R14 0.00131 -0.00762 -0.00008 0.05755 15 R15 0.00178 -0.00345 -0.00004 0.06965 16 R16 -0.65772 -0.07747 -0.00003 0.08982 17 A1 -0.00160 -0.07264 0.00018 0.09180 18 A2 -0.01399 -0.04598 -0.00009 0.09569 19 A3 -0.01689 -0.02592 0.00016 0.11435 20 A4 0.00001 -0.02420 0.00003 0.12043 21 A5 0.01058 -0.00364 0.00014 0.12301 22 A6 -0.01056 0.02460 -0.00015 0.12588 23 A7 -0.07383 -0.16013 -0.00015 0.15118 24 A8 0.00143 0.12472 -0.00007 0.15260 25 A9 0.01396 -0.03570 0.00019 0.15683 26 A10 0.01449 0.09155 0.00054 0.16682 27 A11 -0.00675 -0.12360 -0.00013 0.21240 28 A12 0.01687 0.02129 0.00025 0.30443 29 A13 -0.07362 0.17658 0.00000 0.34421 30 A14 -0.00650 0.10344 -0.00005 0.34437 31 A15 0.01392 -0.04103 -0.00005 0.34442 32 A16 0.01442 -0.07026 -0.00002 0.34444 33 A17 0.00126 -0.07395 0.00001 0.34446 34 A18 0.01690 -0.02545 -0.00005 0.34456 35 A19 0.00004 -0.01080 0.00002 0.34479 36 A20 -0.01062 0.00011 0.00006 0.34587 37 A21 0.01060 0.01886 0.00000 0.34599 38 A22 -0.01435 0.00219 0.00004 0.34823 39 A23 -0.00161 0.08302 0.00030 0.46869 40 A24 -0.01684 0.02760 0.00089 0.48861 41 A25 0.07392 0.18677 0.00049 0.50216 42 A26 -0.01470 -0.08001 -0.00042 0.53889 43 A27 0.00682 0.11227 0.000001000.00000 44 A28 0.07356 -0.15581 0.000001000.00000 45 A29 0.00660 -0.10549 0.000001000.00000 46 A30 -0.01378 0.07615 0.000001000.00000 47 D1 0.05699 0.10184 0.000001000.00000 48 D2 0.05902 0.10680 0.000001000.00000 49 D3 -0.00802 -0.17107 0.000001000.00000 50 D4 -0.00599 -0.16612 0.000001000.00000 51 D5 0.06133 0.18363 0.000001000.00000 52 D6 0.05657 0.14302 0.000001000.00000 53 D7 -0.00826 -0.06670 0.000001000.00000 54 D8 0.06353 0.17302 0.000001000.00000 55 D9 0.05877 0.13241 0.000001000.00000 56 D10 -0.00606 -0.07731 0.000001000.00000 57 D11 -0.00019 0.21542 0.000001000.00000 58 D12 0.03723 0.02550 0.000001000.00000 59 D13 0.08870 0.11536 0.000001000.00000 60 D14 -0.08888 0.19468 0.000001000.00000 61 D15 -0.05147 0.00477 0.000001000.00000 62 D16 0.00000 0.09462 0.000001000.00000 63 D17 -0.03754 0.14221 0.000001000.00000 64 D18 -0.00012 -0.04771 0.000001000.00000 65 D19 0.05135 0.04215 0.000001000.00000 66 D20 -0.06085 0.13261 0.000001000.00000 67 D21 -0.06302 0.10305 0.000001000.00000 68 D22 0.00848 -0.17966 0.000001000.00000 69 D23 0.00631 -0.20922 0.000001000.00000 70 D24 -0.05622 0.13666 0.000001000.00000 71 D25 -0.05839 0.10710 0.000001000.00000 72 D26 0.00825 -0.07432 0.000001000.00000 73 D27 -0.05630 0.13773 0.000001000.00000 74 D28 0.00622 -0.04847 0.000001000.00000 75 D29 -0.05833 0.16359 0.000001000.00000 76 D30 0.06134 0.14123 0.000001000.00000 77 D31 0.06337 0.14619 0.000001000.00000 78 D32 -0.00019 0.19916 0.000001000.00000 79 D33 0.03725 0.09396 0.000001000.00000 80 D34 0.08880 0.11974 0.000001000.00000 81 D35 -0.08902 0.06798 0.000001000.00000 82 D36 -0.05159 -0.03723 0.000001000.00000 83 D37 -0.00003 -0.01145 0.000001000.00000 84 D38 -0.03754 0.02986 0.000001000.00000 85 D39 -0.00010 -0.07535 0.000001000.00000 86 D40 0.05145 -0.04956 0.000001000.00000 87 D41 -0.06120 0.17651 0.000001000.00000 88 D42 -0.06322 0.20236 0.000001000.00000 RFO step: Lambda0=4.861461692D-08 Lambda=-3.66369518D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00429386 RMS(Int)= 0.00002355 Iteration 2 RMS(Cart)= 0.00002210 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62491 0.00056 0.00000 0.00075 0.00075 2.62566 R2 2.03331 -0.00002 0.00000 0.00004 0.00004 2.03336 R3 2.03026 0.00002 0.00000 -0.00019 -0.00019 2.03007 R4 2.62615 -0.00021 0.00000 -0.00115 -0.00115 2.62500 R5 2.03284 0.00006 0.00000 0.00024 0.00024 2.03308 R6 5.94777 -0.00026 0.00000 -0.00211 -0.00212 5.94566 R7 2.03335 -0.00003 0.00000 -0.00005 -0.00005 2.03331 R8 2.03015 -0.00006 0.00000 -0.00016 -0.00016 2.03000 R9 2.62459 0.00071 0.00000 0.00148 0.00148 2.62606 R10 2.02994 0.00003 0.00000 0.00013 0.00013 2.03008 R11 2.03343 0.00003 0.00000 -0.00005 -0.00005 2.03338 R12 2.62515 0.00024 0.00000 0.00029 0.00028 2.62544 R13 2.03308 0.00004 0.00000 0.00002 0.00002 2.03309 R14 2.02993 0.00001 0.00000 0.00021 0.00021 2.03014 R15 2.03345 0.00005 0.00000 -0.00005 -0.00005 2.03340 R16 5.94276 -0.00015 0.00000 0.00167 0.00168 5.94443 A1 2.08210 0.00003 0.00000 -0.00549 -0.00550 2.07660 A2 2.07184 0.00001 0.00000 0.00281 0.00281 2.07464 A3 1.98370 0.00005 0.00000 0.00262 0.00262 1.98633 A4 2.10025 -0.00005 0.00000 0.00240 0.00240 2.10265 A5 2.06375 0.00012 0.00000 -0.00045 -0.00045 2.06331 A6 2.06399 -0.00005 0.00000 -0.00115 -0.00115 2.06285 A7 1.00750 -0.00025 0.00000 0.00037 0.00037 1.00787 A8 2.07825 0.00020 0.00000 -0.00056 -0.00056 2.07768 A9 2.07458 -0.00013 0.00000 -0.00087 -0.00087 2.07371 A10 2.45362 0.00004 0.00000 0.00133 0.00133 2.45495 A11 1.69437 0.00004 0.00000 -0.00036 -0.00036 1.69400 A12 1.98629 -0.00003 0.00000 0.00018 0.00018 1.98647 A13 1.00944 -0.00026 0.00000 -0.00198 -0.00199 1.00745 A14 1.69577 0.00014 0.00000 -0.00018 -0.00018 1.69559 A15 2.45446 -0.00005 0.00000 -0.00028 -0.00027 2.45419 A16 2.07577 0.00002 0.00000 -0.00111 -0.00111 2.07466 A17 2.07377 0.00017 0.00000 0.00266 0.00266 2.07643 A18 1.98667 -0.00008 0.00000 -0.00023 -0.00023 1.98644 A19 2.10574 -0.00001 0.00000 -0.00272 -0.00273 2.10301 A20 2.06136 0.00006 0.00000 0.00163 0.00163 2.06299 A21 2.06173 -0.00003 0.00000 0.00108 0.00108 2.06281 A22 2.07605 -0.00001 0.00000 -0.00144 -0.00145 2.07460 A23 2.07109 0.00029 0.00000 0.00666 0.00667 2.07776 A24 1.98696 -0.00007 0.00000 -0.00075 -0.00078 1.98618 A25 1.00926 -0.00023 0.00000 -0.00141 -0.00142 1.00785 A26 2.45692 -0.00005 0.00000 -0.00247 -0.00249 2.45443 A27 1.69247 0.00006 0.00000 0.00268 0.00268 1.69515 A28 1.00898 -0.00035 0.00000 -0.00122 -0.00122 1.00776 A29 1.69585 0.00018 0.00000 -0.00183 -0.00184 1.69401 A30 2.45722 -0.00017 0.00000 -0.00257 -0.00258 2.45464 D1 3.10464 -0.00006 0.00000 -0.00171 -0.00170 3.10294 D2 0.31978 -0.00011 0.00000 -0.00399 -0.00397 0.31580 D3 -0.62527 0.00012 0.00000 -0.00096 -0.00096 -0.62623 D4 2.87305 0.00007 0.00000 -0.00323 -0.00323 2.86981 D5 -0.76280 -0.00009 0.00000 0.00054 0.00054 -0.76226 D6 -3.10103 -0.00003 0.00000 -0.00130 -0.00130 -3.10233 D7 0.62532 -0.00011 0.00000 0.00094 0.00094 0.62626 D8 2.02202 0.00000 0.00000 0.00296 0.00296 2.02498 D9 -0.31621 0.00006 0.00000 0.00112 0.00112 -0.31509 D10 -2.87305 -0.00002 0.00000 0.00336 0.00336 -2.86969 D11 -3.13605 -0.00013 0.00000 -0.00459 -0.00460 -3.14065 D12 -1.04514 -0.00014 0.00000 -0.00538 -0.00538 -1.05052 D13 1.44467 -0.00013 0.00000 -0.00683 -0.00683 1.43784 D14 -1.42804 -0.00009 0.00000 -0.00572 -0.00572 -1.43377 D15 0.66287 -0.00011 0.00000 -0.00651 -0.00651 0.65636 D16 -3.13050 -0.00010 0.00000 -0.00796 -0.00795 -3.13846 D17 1.05631 0.00000 0.00000 -0.00371 -0.00371 1.05260 D18 -3.13596 -0.00001 0.00000 -0.00449 -0.00449 -3.14046 D19 -0.64615 0.00000 0.00000 -0.00594 -0.00594 -0.65209 D20 0.75897 0.00015 0.00000 0.00437 0.00436 0.76333 D21 -2.02801 0.00010 0.00000 0.00419 0.00419 -2.02382 D22 -0.63149 0.00015 0.00000 0.00514 0.00514 -0.62635 D23 2.86472 0.00009 0.00000 0.00496 0.00496 2.86968 D24 3.10004 -0.00001 0.00000 0.00282 0.00281 3.10286 D25 0.31306 -0.00006 0.00000 0.00264 0.00264 0.31570 D26 0.63093 -0.00019 0.00000 -0.00581 -0.00581 0.62512 D27 -3.10433 0.00016 0.00000 0.00199 0.00200 -3.10233 D28 -2.86535 -0.00012 0.00000 -0.00552 -0.00553 -2.87087 D29 -0.31742 0.00022 0.00000 0.00227 0.00228 -0.31514 D30 0.76348 0.00005 0.00000 -0.00034 -0.00034 0.76313 D31 -2.02139 -0.00001 0.00000 -0.00262 -0.00262 -2.02401 D32 3.13566 -0.00003 0.00000 0.00688 0.00688 -3.14064 D33 1.04436 0.00002 0.00000 0.00715 0.00716 1.05153 D34 -1.45132 0.00013 0.00000 0.01771 0.01771 -1.43361 D35 1.42083 0.00016 0.00000 0.01640 0.01640 1.43723 D36 -0.67047 0.00021 0.00000 0.01668 0.01668 -0.65379 D37 3.11703 0.00032 0.00000 0.02724 0.02723 -3.13893 D38 -1.05914 -0.00001 0.00000 0.00880 0.00881 -1.05033 D39 3.13275 0.00004 0.00000 0.00908 0.00909 -3.14135 D40 0.63706 0.00015 0.00000 0.01964 0.01963 0.65670 D41 -0.75912 -0.00020 0.00000 -0.00356 -0.00355 -0.76268 D42 2.02779 -0.00014 0.00000 -0.00327 -0.00327 2.02451 Item Value Threshold Converged? Maximum Force 0.000708 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.015099 0.001800 NO RMS Displacement 0.004301 0.001200 NO Predicted change in Energy=-1.834387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576647 -0.656027 1.244616 2 6 0 0.419451 0.404946 2.127887 3 6 0 1.513082 0.919572 2.812508 4 6 0 1.035095 -2.173925 2.494621 5 6 0 2.128396 -1.658549 3.180344 6 6 0 1.970394 -0.598224 4.064065 7 1 0 -0.292123 -1.059290 0.754304 8 1 0 -0.563193 0.598339 2.520932 9 1 0 3.111466 -1.850828 2.787799 10 1 0 1.073864 -0.543482 4.653441 11 1 0 2.838177 -0.193557 4.555022 12 1 0 1.472465 -0.711041 0.654252 13 1 0 1.359459 1.717137 3.518215 14 1 0 2.464240 0.958028 2.314724 15 1 0 0.083268 -2.213870 2.991095 16 1 0 1.190987 -2.971376 1.789220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389440 0.000000 3 C 2.411993 1.389092 0.000000 4 C 2.019085 2.676582 3.146308 0.000000 5 C 2.675821 2.878571 2.675933 1.389653 0.000000 6 C 3.145658 2.675923 2.019712 2.412627 1.389322 7 H 1.076005 2.130036 3.377997 2.456140 3.479036 8 H 2.121711 1.075860 2.121115 3.200105 3.573936 9 H 3.199104 3.573646 3.198524 2.121712 1.075867 10 H 3.446735 2.776004 2.392169 2.705614 2.127304 11 H 4.035738 3.478423 2.455867 3.379085 2.130664 12 H 1.074266 2.127408 2.705295 2.391293 2.776537 13 H 3.378455 2.130369 1.075980 4.036499 3.478602 14 H 2.704313 2.126493 1.074229 3.447310 2.776429 15 H 2.391754 2.777831 3.448873 1.074270 2.127615 16 H 2.456593 3.479873 4.036130 1.076021 2.130135 6 7 8 9 10 6 C 0.000000 7 H 4.035602 0.000000 8 H 3.198763 2.437660 0.000000 9 H 2.121300 4.043025 4.424111 0.000000 10 H 1.074302 4.163562 2.920840 3.056401 0.000000 11 H 1.076030 4.999372 4.041526 2.438096 1.801369 12 H 3.447824 1.801405 3.056612 2.921894 4.022496 13 H 2.456031 4.251526 2.437801 4.041461 2.545722 14 H 2.392906 3.755265 3.055691 2.921022 3.107615 15 H 2.706071 2.545036 2.923608 3.056650 2.556339 16 H 3.378497 2.631870 4.044183 2.437422 3.756613 11 12 13 14 15 11 H 0.000000 12 H 4.165209 0.000000 13 H 2.629130 3.756475 0.000000 14 H 2.546548 2.554716 1.801438 0.000000 15 H 3.757267 3.106316 4.166453 4.023362 0.000000 16 H 4.251961 2.544897 4.999996 4.163837 1.801488 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971713 1.209681 0.256305 2 6 0 -1.412302 0.004997 -0.277699 3 6 0 -0.981151 -1.202294 0.257219 4 6 0 0.981186 1.202848 -0.256372 5 6 0 1.412159 -0.005519 0.277712 6 6 0 0.971919 -1.209761 -0.257269 7 1 0 -1.292437 2.130211 -0.199271 8 1 0 -1.804694 0.005829 -1.279449 9 1 0 1.804144 -0.007568 1.279627 10 1 0 0.817427 -1.280366 -1.318058 11 1 0 1.291457 -2.131240 0.197277 12 1 0 -0.817813 1.281385 1.317069 13 1 0 -1.307904 -2.121287 -0.197112 14 1 0 -0.828114 -1.273310 1.318117 15 1 0 0.828338 1.275949 -1.317197 16 1 0 1.309012 2.120684 0.199620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907265 4.0359908 2.4725718 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 231.7811979621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.619321712 A.U. after 14 cycles Convg = 0.6181D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085780 -0.000055734 -0.000042295 2 6 -0.000096537 0.000042407 0.000019516 3 6 -0.000008309 0.000174975 -0.000129263 4 6 0.000186416 0.000125200 0.000087304 5 6 -0.000077370 -0.000014991 0.000124993 6 6 0.000046478 -0.000153275 -0.000001988 7 1 0.000008452 -0.000010374 -0.000025308 8 1 -0.000005350 -0.000072778 -0.000011375 9 1 -0.000031249 0.000008840 -0.000027149 10 1 0.000014641 0.000029390 -0.000052309 11 1 0.000023198 -0.000094588 -0.000029542 12 1 -0.000007313 0.000019180 0.000002567 13 1 -0.000047181 0.000023994 -0.000025152 14 1 0.000099504 -0.000054789 0.000125132 15 1 0.000014047 0.000017039 -0.000002997 16 1 -0.000033649 0.000015503 -0.000012134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186416 RMS 0.000069726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000275517 RMS 0.000058580 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Eigenvalues --- -0.09612 0.00855 0.01532 0.01920 0.02190 Eigenvalues --- 0.02357 0.02547 0.02736 0.03268 0.03376 Eigenvalues --- 0.03686 0.04451 0.05418 0.05731 0.06833 Eigenvalues --- 0.08969 0.09208 0.09567 0.11427 0.12045 Eigenvalues --- 0.12331 0.12458 0.15053 0.15244 0.15726 Eigenvalues --- 0.16057 0.21717 0.30493 0.34423 0.34437 Eigenvalues --- 0.34442 0.34445 0.34453 0.34460 0.34479 Eigenvalues --- 0.34590 0.34602 0.34824 0.46879 0.49275 Eigenvalues --- 0.51022 0.543581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.11540 -0.00206 -0.00526 0.12663 0.00239 R6 R7 R8 R9 R10 1 0.02128 0.00451 0.00406 -0.11230 -0.00806 R11 R12 R13 R14 R15 1 -0.00219 0.13245 0.00285 0.00693 0.00350 R16 A1 A2 A3 A4 1 0.06894 0.06449 0.04458 0.02106 0.01774 A5 A6 A7 A8 A9 1 0.00361 -0.02640 0.17215 -0.12665 0.02002 A10 A11 A12 A13 A14 1 -0.09237 0.12578 -0.01792 -0.17775 -0.10669 A15 A16 A17 A18 A19 1 0.04309 0.06107 0.07965 0.02702 0.01565 A20 A21 A22 A23 A24 1 -0.00282 -0.03339 -0.00821 -0.09399 -0.01891 A25 A26 A27 A28 A29 1 -0.18181 0.09062 -0.10679 0.16437 0.09352 A30 D1 D2 D3 D4 1 -0.06307 -0.10269 -0.08140 0.14187 0.16316 D5 D6 D7 D8 D9 1 -0.16037 -0.12114 0.11238 -0.17570 -0.13648 D10 D11 D12 D13 D14 1 0.09704 -0.20612 -0.02422 -0.11344 -0.17408 D15 D16 D17 D18 D19 1 0.00783 -0.08140 -0.11015 0.07175 -0.01748 D20 D21 D22 D23 D24 1 -0.15111 -0.07964 0.15981 0.23128 -0.15534 D25 D26 D27 D28 D29 1 -0.08387 0.08423 -0.14408 0.01884 -0.20948 D30 D31 D32 D33 D34 1 -0.15967 -0.13838 -0.19785 -0.09061 -0.13482 D35 D36 D37 D38 D39 1 -0.05315 0.05409 0.00988 -0.03481 0.07243 D40 D41 D42 1 0.02822 -0.16067 -0.22607 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02953 -0.11540 -0.00013 -0.09612 2 R2 0.00178 -0.00206 0.00000 0.00855 3 R3 0.00130 -0.00526 0.00002 0.01532 4 R4 -0.02956 0.12663 -0.00005 0.01920 5 R5 0.00000 0.00239 -0.00007 0.02190 6 R6 0.65791 0.02128 -0.00003 0.02357 7 R7 -0.00177 0.00451 -0.00003 0.02547 8 R8 -0.00130 0.00406 -0.00005 0.02736 9 R9 -0.02953 -0.11230 -0.00006 0.03268 10 R10 -0.00130 -0.00806 -0.00002 0.03376 11 R11 -0.00177 -0.00219 -0.00002 0.03686 12 R12 0.02958 0.13245 -0.00003 0.04451 13 R13 0.00000 0.00285 0.00007 0.05418 14 R14 0.00131 0.00693 -0.00002 0.05731 15 R15 0.00178 0.00350 0.00003 0.06833 16 R16 -0.65783 0.06894 -0.00001 0.08969 17 A1 -0.00137 0.06449 -0.00004 0.09208 18 A2 -0.01413 0.04458 -0.00004 0.09567 19 A3 -0.01689 0.02106 -0.00001 0.11427 20 A4 0.00004 0.01774 -0.00002 0.12045 21 A5 0.01048 0.00361 -0.00004 0.12331 22 A6 -0.01052 -0.02640 0.00003 0.12458 23 A7 -0.07366 0.17215 0.00005 0.15053 24 A8 0.00135 -0.12665 -0.00004 0.15244 25 A9 0.01412 0.02002 -0.00009 0.15726 26 A10 0.01436 -0.09237 -0.00006 0.16057 27 A11 -0.00678 0.12578 0.00026 0.21717 28 A12 0.01690 -0.01792 -0.00002 0.30493 29 A13 -0.07364 -0.17775 0.00000 0.34423 30 A14 -0.00676 -0.10669 0.00001 0.34437 31 A15 0.01427 0.04309 0.00002 0.34442 32 A16 0.01415 0.06107 0.00001 0.34445 33 A17 0.00135 0.07965 0.00003 0.34453 34 A18 0.01688 0.02702 0.00004 0.34460 35 A19 -0.00004 0.01565 0.00000 0.34479 36 A20 -0.01048 -0.00282 0.00000 0.34590 37 A21 0.01052 -0.03339 -0.00001 0.34602 38 A22 -0.01408 -0.00821 -0.00002 0.34824 39 A23 -0.00133 -0.09399 -0.00008 0.46879 40 A24 -0.01688 -0.01891 -0.00037 0.49275 41 A25 0.07364 -0.18181 -0.00007 0.51022 42 A26 -0.01431 0.09062 -0.00015 0.54358 43 A27 0.00677 -0.10679 0.000001000.00000 44 A28 0.07367 0.16437 0.000001000.00000 45 A29 0.00671 0.09352 0.000001000.00000 46 A30 -0.01436 -0.06307 0.000001000.00000 47 D1 0.05655 -0.10269 0.000001000.00000 48 D2 0.05863 -0.08140 0.000001000.00000 49 D3 -0.00815 0.14187 0.000001000.00000 50 D4 -0.00607 0.16316 0.000001000.00000 51 D5 0.06131 -0.16037 0.000001000.00000 52 D6 0.05656 -0.12114 0.000001000.00000 53 D7 -0.00818 0.11238 0.000001000.00000 54 D8 0.06340 -0.17570 0.000001000.00000 55 D9 0.05865 -0.13648 0.000001000.00000 56 D10 -0.00609 0.09704 0.000001000.00000 57 D11 0.00005 -0.20612 0.000001000.00000 58 D12 0.03745 -0.02422 0.000001000.00000 59 D13 0.08882 -0.11344 0.000001000.00000 60 D14 -0.08880 -0.17408 0.000001000.00000 61 D15 -0.05140 0.00783 0.000001000.00000 62 D16 -0.00003 -0.08140 0.000001000.00000 63 D17 -0.03743 -0.11015 0.000001000.00000 64 D18 -0.00002 0.07175 0.000001000.00000 65 D19 0.05134 -0.01748 0.000001000.00000 66 D20 -0.06132 -0.15111 0.000001000.00000 67 D21 -0.06342 -0.07964 0.000001000.00000 68 D22 0.00820 0.15981 0.000001000.00000 69 D23 0.00610 0.23128 0.000001000.00000 70 D24 -0.05649 -0.15534 0.000001000.00000 71 D25 -0.05859 -0.08387 0.000001000.00000 72 D26 0.00817 0.08423 0.000001000.00000 73 D27 -0.05660 -0.14408 0.000001000.00000 74 D28 0.00611 0.01884 0.000001000.00000 75 D29 -0.05866 -0.20948 0.000001000.00000 76 D30 0.06138 -0.15967 0.000001000.00000 77 D31 0.06345 -0.13838 0.000001000.00000 78 D32 -0.00005 -0.19785 0.000001000.00000 79 D33 0.03741 -0.09061 0.000001000.00000 80 D34 0.08879 -0.13482 0.000001000.00000 81 D35 -0.08882 -0.05315 0.000001000.00000 82 D36 -0.05136 0.05409 0.000001000.00000 83 D37 0.00002 0.00988 0.000001000.00000 84 D38 -0.03745 -0.03481 0.000001000.00000 85 D39 0.00001 0.07243 0.000001000.00000 86 D40 0.05139 0.02822 0.000001000.00000 87 D41 -0.06135 -0.16067 0.000001000.00000 88 D42 -0.06341 -0.22607 0.000001000.00000 RFO step: Lambda0=1.791794014D-07 Lambda=-1.65232606D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057556 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62566 0.00002 0.00000 -0.00033 -0.00033 2.62533 R2 2.03336 0.00001 0.00000 -0.00001 -0.00001 2.03335 R3 2.03007 -0.00001 0.00000 -0.00006 -0.00006 2.03001 R4 2.62500 0.00008 0.00000 0.00049 0.00049 2.62550 R5 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R6 5.94566 0.00006 0.00000 0.00073 0.00073 5.94639 R7 2.03331 0.00001 0.00000 0.00001 0.00001 2.03332 R8 2.03000 0.00003 0.00000 0.00007 0.00007 2.03007 R9 2.62606 -0.00022 0.00000 -0.00080 -0.00080 2.62526 R10 2.03008 -0.00001 0.00000 -0.00008 -0.00008 2.02999 R11 2.03338 -0.00001 0.00000 -0.00006 -0.00006 2.03333 R12 2.62544 -0.00028 0.00000 -0.00017 -0.00017 2.62527 R13 2.03309 -0.00002 0.00000 -0.00006 -0.00006 2.03303 R14 2.03014 -0.00004 0.00000 -0.00011 -0.00011 2.03003 R15 2.03340 -0.00003 0.00000 -0.00009 -0.00009 2.03331 R16 5.94443 0.00013 0.00000 0.00170 0.00170 5.94613 A1 2.07660 -0.00008 0.00000 0.00042 0.00042 2.07701 A2 2.07464 0.00001 0.00000 -0.00001 -0.00001 2.07463 A3 1.98633 0.00002 0.00000 0.00013 0.00013 1.98646 A4 2.10265 0.00006 0.00000 0.00046 0.00046 2.10311 A5 2.06331 -0.00009 0.00000 -0.00049 -0.00049 2.06281 A6 2.06285 0.00003 0.00000 0.00012 0.00012 2.06297 A7 1.00787 -0.00003 0.00000 0.00001 0.00001 1.00788 A8 2.07768 0.00000 0.00000 -0.00039 -0.00039 2.07729 A9 2.07371 0.00006 0.00000 0.00105 0.00105 2.07476 A10 2.45495 0.00002 0.00000 0.00020 0.00020 2.45515 A11 1.69400 -0.00001 0.00000 -0.00057 -0.00057 1.69343 A12 1.98647 -0.00002 0.00000 -0.00001 -0.00001 1.98646 A13 1.00745 0.00016 0.00000 0.00027 0.00027 1.00771 A14 1.69559 -0.00004 0.00000 -0.00052 -0.00052 1.69507 A15 2.45419 -0.00003 0.00000 -0.00032 -0.00032 2.45387 A16 2.07466 0.00003 0.00000 0.00005 0.00005 2.07471 A17 2.07643 -0.00011 0.00000 0.00036 0.00036 2.07679 A18 1.98644 0.00004 0.00000 0.00013 0.00013 1.98657 A19 2.10301 0.00001 0.00000 -0.00001 -0.00001 2.10301 A20 2.06299 -0.00004 0.00000 -0.00014 -0.00014 2.06285 A21 2.06281 0.00002 0.00000 0.00018 0.00018 2.06299 A22 2.07460 0.00000 0.00000 0.00002 0.00002 2.07462 A23 2.07776 -0.00002 0.00000 -0.00045 -0.00045 2.07731 A24 1.98618 0.00002 0.00000 0.00023 0.00023 1.98641 A25 1.00785 0.00012 0.00000 -0.00020 -0.00019 1.00765 A26 2.45443 -0.00002 0.00000 -0.00044 -0.00044 2.45399 A27 1.69515 -0.00002 0.00000 -0.00015 -0.00015 1.69500 A28 1.00776 0.00001 0.00000 0.00027 0.00027 1.00803 A29 1.69401 -0.00005 0.00000 -0.00035 -0.00035 1.69366 A30 2.45464 0.00005 0.00000 0.00034 0.00034 2.45498 D1 3.10294 0.00005 0.00000 -0.00018 -0.00018 3.10277 D2 0.31580 0.00004 0.00000 -0.00048 -0.00048 0.31532 D3 -0.62623 -0.00001 0.00000 0.00084 0.00084 -0.62539 D4 2.86981 -0.00002 0.00000 0.00054 0.00054 2.87035 D5 -0.76226 0.00003 0.00000 -0.00055 -0.00055 -0.76280 D6 -3.10233 0.00001 0.00000 -0.00092 -0.00092 -3.10325 D7 0.62626 -0.00005 0.00000 -0.00210 -0.00210 0.62416 D8 2.02498 0.00002 0.00000 -0.00037 -0.00037 2.02461 D9 -0.31509 0.00000 0.00000 -0.00074 -0.00074 -0.31584 D10 -2.86969 -0.00006 0.00000 -0.00192 -0.00192 -2.87161 D11 -3.14065 0.00001 0.00000 0.00016 0.00016 -3.14049 D12 -1.05052 0.00005 0.00000 0.00051 0.00051 -1.05001 D13 1.43784 0.00000 0.00000 -0.00088 -0.00088 1.43696 D14 -1.43377 -0.00003 0.00000 -0.00057 -0.00057 -1.43433 D15 0.65636 0.00000 0.00000 -0.00022 -0.00022 0.65614 D16 -3.13846 -0.00005 0.00000 -0.00161 -0.00161 -3.14007 D17 1.05260 -0.00007 0.00000 -0.00147 -0.00147 1.05113 D18 -3.14046 -0.00004 0.00000 -0.00112 -0.00112 -3.14158 D19 -0.65209 -0.00009 0.00000 -0.00251 -0.00251 -0.65460 D20 0.76333 0.00000 0.00000 0.00015 0.00015 0.76349 D21 -2.02382 0.00002 0.00000 0.00001 0.00001 -2.02381 D22 -0.62635 -0.00003 0.00000 0.00072 0.00072 -0.62563 D23 2.86968 0.00000 0.00000 0.00058 0.00058 2.87026 D24 3.10286 0.00002 0.00000 -0.00031 -0.00031 3.10254 D25 0.31570 0.00005 0.00000 -0.00045 -0.00045 0.31525 D26 0.62512 0.00002 0.00000 -0.00031 -0.00031 0.62481 D27 -3.10233 0.00002 0.00000 -0.00060 -0.00060 -3.10293 D28 -2.87087 -0.00002 0.00000 -0.00023 -0.00023 -2.87111 D29 -0.31514 -0.00001 0.00000 -0.00053 -0.00053 -0.31567 D30 0.76313 0.00003 0.00000 0.00052 0.00052 0.76365 D31 -2.02401 0.00002 0.00000 0.00021 0.00021 -2.02379 D32 -3.14064 0.00002 0.00000 0.00007 0.00007 -3.14057 D33 1.05153 -0.00002 0.00000 -0.00013 -0.00013 1.05140 D34 -1.43361 -0.00003 0.00000 -0.00053 -0.00053 -1.43414 D35 1.43723 -0.00001 0.00000 -0.00059 -0.00059 1.43664 D36 -0.65379 -0.00004 0.00000 -0.00079 -0.00079 -0.65458 D37 -3.13893 -0.00005 0.00000 -0.00119 -0.00119 -3.14012 D38 -1.05033 0.00002 0.00000 0.00020 0.00020 -1.05014 D39 -3.14135 -0.00001 0.00000 0.00000 0.00000 -3.14135 D40 0.65670 -0.00002 0.00000 -0.00040 -0.00040 0.65629 D41 -0.76268 0.00009 0.00000 0.00001 0.00001 -0.76267 D42 2.02451 0.00005 0.00000 0.00008 0.00008 2.02460 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.001898 0.001800 NO RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-7.365804D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576073 -0.655628 1.244113 2 6 0 0.419271 0.404949 2.127657 3 6 0 1.513058 0.920054 2.812198 4 6 0 1.035644 -2.173998 2.495044 5 6 0 2.128573 -1.658728 3.180580 6 6 0 1.970505 -0.598478 4.064238 7 1 0 -0.292688 -1.059272 0.754111 8 1 0 -0.563406 0.597871 2.520827 9 1 0 3.111578 -1.851146 2.788026 10 1 0 1.073886 -0.543605 4.653360 11 1 0 2.838427 -0.194474 4.555388 12 1 0 1.471883 -0.710771 0.653804 13 1 0 1.358964 1.717986 3.517395 14 1 0 2.464979 0.957707 2.315728 15 1 0 0.083679 -2.213386 2.991201 16 1 0 1.191248 -2.971228 1.789375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389266 0.000000 3 C 2.412386 1.389352 0.000000 4 C 2.020268 2.676911 3.146692 0.000000 5 C 2.677008 2.879083 2.676692 1.389229 0.000000 6 C 3.146556 2.676479 2.020595 2.412177 1.389232 7 H 1.076000 2.130131 3.378487 2.457220 3.479886 8 H 2.121243 1.075851 2.121415 3.200139 3.574110 9 H 3.200268 3.574153 3.199281 2.121219 1.075836 10 H 3.447221 2.776230 2.392708 2.705175 2.127191 11 H 4.036763 3.479296 2.457130 3.378396 2.130265 12 H 1.074234 2.127220 2.705540 2.391965 2.777491 13 H 3.378576 2.130366 1.075985 4.036988 3.479646 14 H 2.705398 2.127401 1.074269 3.447133 2.776125 15 H 2.391941 2.777410 3.448712 1.074226 2.127229 16 H 2.457184 3.479792 4.036311 1.075991 2.129950 6 7 8 9 10 6 C 0.000000 7 H 4.036250 0.000000 8 H 3.199074 2.437355 0.000000 9 H 2.121307 4.043872 4.424318 0.000000 10 H 1.074244 4.163842 2.920855 3.056358 0.000000 11 H 1.075981 5.000147 4.042242 2.437775 1.801415 12 H 3.448520 1.801451 3.056259 2.923004 4.022784 13 H 2.457443 4.251688 2.437890 4.042566 2.546857 14 H 2.392385 3.756539 3.056577 2.920755 3.107025 15 H 2.705448 2.545231 2.922865 3.056251 2.555670 16 H 3.378193 2.632377 4.043798 2.437120 3.756266 11 12 13 14 15 11 H 0.000000 12 H 4.166097 0.000000 13 H 2.631301 3.756562 0.000000 14 H 2.546186 2.555788 1.801470 0.000000 15 H 3.756504 3.106185 4.166403 4.022771 0.000000 16 H 4.251399 2.545180 5.000291 4.163649 1.801505 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976546 1.206695 -0.256195 2 6 0 1.412467 0.000477 0.277726 3 6 0 0.977576 -1.205691 -0.257372 4 6 0 -0.977670 1.205731 0.256172 5 6 0 -1.412538 -0.000859 -0.277671 6 6 0 -0.976354 -1.206446 0.257371 7 1 0 1.299931 2.126196 0.199563 8 1 0 1.804464 0.000257 1.279621 9 1 0 -1.804603 -0.001496 -1.279523 10 1 0 -0.821835 -1.277423 1.318072 11 1 0 -1.299653 -2.126603 -0.197077 12 1 0 0.822763 1.278935 -1.316908 13 1 0 1.301966 -2.125491 0.197031 14 1 0 0.822713 -1.276853 -1.318035 15 1 0 -0.823937 1.278246 1.316865 16 1 0 -1.301976 2.124794 -0.199794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908949 4.0336223 2.4716903 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 231.7603989367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.619322320 A.U. after 13 cycles Convg = 0.5768D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044543 -0.000024393 -0.000028353 2 6 0.000071539 0.000080139 0.000036359 3 6 -0.000083943 -0.000063819 -0.000050887 4 6 -0.000055144 -0.000044858 -0.000028063 5 6 0.000032683 0.000042289 0.000029567 6 6 0.000030826 -0.000001618 0.000039934 7 1 0.000004928 -0.000008429 0.000009995 8 1 0.000012937 0.000008137 0.000016981 9 1 0.000010820 0.000017047 -0.000004160 10 1 -0.000005118 0.000025039 -0.000014324 11 1 0.000019561 -0.000009522 -0.000006959 12 1 0.000005838 -0.000001644 -0.000007247 13 1 -0.000020483 -0.000013108 0.000013348 14 1 -0.000027969 0.000003153 0.000002609 15 1 -0.000012022 -0.000005593 0.000002863 16 1 -0.000028997 -0.000002818 -0.000011662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083943 RMS 0.000031432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143262 RMS 0.000023306 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Eigenvalues --- -0.09383 0.00886 0.01246 0.01492 0.02097 Eigenvalues --- 0.02370 0.02507 0.02794 0.03309 0.03472 Eigenvalues --- 0.03625 0.04653 0.05348 0.05777 0.06778 Eigenvalues --- 0.08990 0.09262 0.09559 0.11441 0.12044 Eigenvalues --- 0.12306 0.12461 0.15060 0.15312 0.15912 Eigenvalues --- 0.16121 0.21646 0.30433 0.34424 0.34438 Eigenvalues --- 0.34442 0.34446 0.34455 0.34475 0.34494 Eigenvalues --- 0.34589 0.34605 0.34820 0.46953 0.50131 Eigenvalues --- 0.51284 0.544881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.11909 -0.00215 -0.00527 0.12402 0.00170 R6 R7 R8 R9 R10 1 0.03012 0.00437 0.00406 -0.11645 -0.00852 R11 R12 R13 R14 R15 1 -0.00228 0.12988 0.00263 0.00704 0.00313 R16 A1 A2 A3 A4 1 0.06113 0.06217 0.04353 0.02196 0.01501 A5 A6 A7 A8 A9 1 0.00467 -0.02449 0.17447 -0.12419 0.01751 A10 A11 A12 A13 A14 1 -0.09499 0.12534 -0.01743 -0.17825 -0.10817 A15 A16 A17 A18 A19 1 0.04123 0.06292 0.07673 0.03004 0.01520 A20 A21 A22 A23 A24 1 -0.00381 -0.03345 -0.01093 -0.09305 -0.01860 A25 A26 A27 A28 A29 1 -0.17957 0.09126 -0.10701 0.16794 0.08949 A30 D1 D2 D3 D4 1 -0.06035 -0.09797 -0.07781 0.14291 0.16307 D5 D6 D7 D8 D9 1 -0.16088 -0.11798 0.11528 -0.17526 -0.13236 D10 D11 D12 D13 D14 1 0.10090 -0.20313 -0.01782 -0.10618 -0.16300 D15 D16 D17 D18 D19 1 0.02231 -0.06605 -0.10352 0.08180 -0.00656 D20 D21 D22 D23 D24 1 -0.14934 -0.07316 0.16539 0.24157 -0.15503 D25 D26 D27 D28 D29 1 -0.07885 0.08084 -0.14984 0.01053 -0.22015 D30 D31 D32 D33 D34 1 -0.15673 -0.13657 -0.19700 -0.08832 -0.12945 D35 D36 D37 D38 D39 1 -0.05098 0.05771 0.01657 -0.03544 0.07324 D40 D41 D42 1 0.03211 -0.16304 -0.23335 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02955 -0.11909 -0.00002 -0.09383 2 R2 0.00178 -0.00215 -0.00001 0.00886 3 R3 0.00130 -0.00527 -0.00001 0.01246 4 R4 -0.02959 0.12402 -0.00001 0.01492 5 R5 0.00000 0.00170 0.00000 0.02097 6 R6 0.65787 0.03012 -0.00001 0.02370 7 R7 -0.00177 0.00437 0.00000 0.02507 8 R8 -0.00130 0.00406 0.00001 0.02794 9 R9 -0.02954 -0.11645 0.00000 0.03309 10 R10 -0.00130 -0.00852 0.00001 0.03472 11 R11 -0.00178 -0.00228 -0.00001 0.03625 12 R12 0.02958 0.12988 0.00003 0.04653 13 R13 0.00000 0.00263 -0.00001 0.05348 14 R14 0.00130 0.00704 0.00001 0.05777 15 R15 0.00178 0.00313 0.00000 0.06778 16 R16 -0.65785 0.06113 0.00002 0.08990 17 A1 -0.00133 0.06217 0.00002 0.09262 18 A2 -0.01412 0.04353 -0.00001 0.09559 19 A3 -0.01688 0.02196 0.00003 0.11441 20 A4 0.00002 0.01501 0.00000 0.12044 21 A5 0.01048 0.00467 0.00000 0.12306 22 A6 -0.01050 -0.02449 0.00001 0.12461 23 A7 -0.07367 0.17447 -0.00001 0.15060 24 A8 0.00139 -0.12419 0.00002 0.15312 25 A9 0.01404 0.01751 0.00004 0.15912 26 A10 0.01434 -0.09499 0.00003 0.16121 27 A11 -0.00670 0.12534 0.00000 0.21646 28 A12 0.01687 -0.01743 0.00004 0.30433 29 A13 -0.07368 -0.17825 0.00000 0.34424 30 A14 -0.00673 -0.10817 0.00000 0.34438 31 A15 0.01432 0.04123 0.00000 0.34442 32 A16 0.01413 0.06292 0.00000 0.34446 33 A17 0.00133 0.07673 0.00000 0.34455 34 A18 0.01689 0.03004 0.00000 0.34475 35 A19 -0.00003 0.01520 -0.00003 0.34494 36 A20 -0.01048 -0.00381 0.00000 0.34589 37 A21 0.01051 -0.03345 0.00001 0.34605 38 A22 -0.01406 -0.01093 -0.00001 0.34820 39 A23 -0.00138 -0.09305 0.00004 0.46953 40 A24 -0.01688 -0.01860 0.00014 0.50131 41 A25 0.07369 -0.17957 0.00000 0.51284 42 A26 -0.01432 0.09126 -0.00013 0.54488 43 A27 0.00673 -0.10701 0.000001000.00000 44 A28 0.07369 0.16794 0.000001000.00000 45 A29 0.00671 0.08949 0.000001000.00000 46 A30 -0.01435 -0.06035 0.000001000.00000 47 D1 0.05655 -0.09797 0.000001000.00000 48 D2 0.05863 -0.07781 0.000001000.00000 49 D3 -0.00818 0.14291 0.000001000.00000 50 D4 -0.00610 0.16307 0.000001000.00000 51 D5 0.06135 -0.16088 0.000001000.00000 52 D6 0.05657 -0.11798 0.000001000.00000 53 D7 -0.00820 0.11528 0.000001000.00000 54 D8 0.06342 -0.17526 0.000001000.00000 55 D9 0.05865 -0.13236 0.000001000.00000 56 D10 -0.00612 0.10090 0.000001000.00000 57 D11 0.00005 -0.20313 0.000001000.00000 58 D12 0.03746 -0.01782 0.000001000.00000 59 D13 0.08882 -0.10618 0.000001000.00000 60 D14 -0.08881 -0.16300 0.000001000.00000 61 D15 -0.05141 0.02231 0.000001000.00000 62 D16 -0.00004 -0.06605 0.000001000.00000 63 D17 -0.03743 -0.10352 0.000001000.00000 64 D18 -0.00002 0.08180 0.000001000.00000 65 D19 0.05134 -0.00656 0.000001000.00000 66 D20 -0.06133 -0.14934 0.000001000.00000 67 D21 -0.06342 -0.07316 0.000001000.00000 68 D22 0.00819 0.16539 0.000001000.00000 69 D23 0.00610 0.24157 0.000001000.00000 70 D24 -0.05653 -0.15503 0.000001000.00000 71 D25 -0.05862 -0.07885 0.000001000.00000 72 D26 0.00819 0.08084 0.000001000.00000 73 D27 -0.05659 -0.14984 0.000001000.00000 74 D28 0.00611 0.01053 0.000001000.00000 75 D29 -0.05866 -0.22015 0.000001000.00000 76 D30 0.06134 -0.15673 0.000001000.00000 77 D31 0.06342 -0.13657 0.000001000.00000 78 D32 -0.00004 -0.19700 0.000001000.00000 79 D33 0.03742 -0.08832 0.000001000.00000 80 D34 0.08881 -0.12945 0.000001000.00000 81 D35 -0.08882 -0.05098 0.000001000.00000 82 D36 -0.05135 0.05771 0.000001000.00000 83 D37 0.00004 0.01657 0.000001000.00000 84 D38 -0.03745 -0.03544 0.000001000.00000 85 D39 0.00002 0.07324 0.000001000.00000 86 D40 0.05140 0.03211 0.000001000.00000 87 D41 -0.06135 -0.16304 0.000001000.00000 88 D42 -0.06342 -0.23335 0.000001000.00000 RFO step: Lambda0=2.462563368D-09 Lambda=-1.90351342D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022726 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62533 0.00004 0.00000 0.00004 0.00004 2.62537 R2 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R3 2.03001 0.00001 0.00000 0.00003 0.00003 2.03004 R4 2.62550 -0.00014 0.00000 -0.00028 -0.00028 2.62521 R5 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R6 5.94639 -0.00001 0.00000 -0.00016 -0.00016 5.94623 R7 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R8 2.03007 -0.00003 0.00000 -0.00008 -0.00008 2.02999 R9 2.62526 0.00012 0.00000 0.00018 0.00018 2.62545 R10 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R11 2.03333 0.00001 0.00000 0.00001 0.00001 2.03334 R12 2.62527 0.00001 0.00000 0.00006 0.00006 2.62533 R13 2.03303 0.00001 0.00000 0.00003 0.00003 2.03306 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03331 0.00001 0.00000 0.00003 0.00003 2.03334 R16 5.94613 0.00000 0.00000 0.00036 0.00036 5.94649 A1 2.07701 -0.00001 0.00000 0.00016 0.00016 2.07717 A2 2.07463 0.00002 0.00000 0.00009 0.00009 2.07472 A3 1.98646 0.00000 0.00000 -0.00002 -0.00002 1.98644 A4 2.10311 0.00000 0.00000 -0.00009 -0.00009 2.10302 A5 2.06281 0.00002 0.00000 0.00015 0.00015 2.06297 A6 2.06297 -0.00002 0.00000 -0.00014 -0.00014 2.06283 A7 1.00788 0.00000 0.00000 0.00003 0.00003 1.00791 A8 2.07729 0.00000 0.00000 0.00014 0.00014 2.07743 A9 2.07476 -0.00001 0.00000 -0.00012 -0.00012 2.07463 A10 2.45515 -0.00001 0.00000 -0.00026 -0.00026 2.45489 A11 1.69343 0.00000 0.00000 0.00003 0.00003 1.69346 A12 1.98646 0.00001 0.00000 0.00008 0.00008 1.98654 A13 1.00771 -0.00001 0.00000 -0.00004 -0.00004 1.00768 A14 1.69507 0.00000 0.00000 0.00002 0.00002 1.69509 A15 2.45387 0.00000 0.00000 -0.00004 -0.00004 2.45382 A16 2.07471 0.00001 0.00000 -0.00003 -0.00003 2.07468 A17 2.07679 0.00001 0.00000 0.00025 0.00025 2.07703 A18 1.98657 -0.00001 0.00000 -0.00013 -0.00013 1.98644 A19 2.10301 0.00003 0.00000 0.00020 0.00020 2.10321 A20 2.06285 0.00000 0.00000 0.00005 0.00005 2.06290 A21 2.06299 -0.00003 0.00000 -0.00013 -0.00013 2.06285 A22 2.07462 0.00000 0.00000 0.00012 0.00012 2.07474 A23 2.07731 0.00002 0.00000 -0.00009 -0.00009 2.07721 A24 1.98641 0.00000 0.00000 0.00012 0.00012 1.98652 A25 1.00765 0.00000 0.00000 0.00004 0.00004 1.00769 A26 2.45399 0.00000 0.00000 -0.00011 -0.00011 2.45388 A27 1.69500 0.00000 0.00000 -0.00015 -0.00015 1.69486 A28 1.00803 -0.00003 0.00000 -0.00020 -0.00020 1.00783 A29 1.69366 0.00001 0.00000 0.00004 0.00004 1.69370 A30 2.45498 -0.00001 0.00000 -0.00011 -0.00011 2.45488 D1 3.10277 -0.00002 0.00000 -0.00029 -0.00029 3.10248 D2 0.31532 0.00000 0.00000 -0.00003 -0.00003 0.31529 D3 -0.62539 -0.00001 0.00000 0.00013 0.00013 -0.62526 D4 2.87035 0.00001 0.00000 0.00039 0.00039 2.87074 D5 -0.76280 0.00000 0.00000 -0.00007 -0.00007 -0.76287 D6 -3.10325 0.00002 0.00000 0.00028 0.00028 -3.10297 D7 0.62416 0.00001 0.00000 0.00008 0.00008 0.62424 D8 2.02461 -0.00001 0.00000 -0.00027 -0.00027 2.02433 D9 -0.31584 0.00001 0.00000 0.00008 0.00008 -0.31576 D10 -2.87161 0.00000 0.00000 -0.00013 -0.00013 -2.87174 D11 -3.14049 -0.00002 0.00000 -0.00014 -0.00014 -3.14063 D12 -1.05001 -0.00001 0.00000 -0.00018 -0.00018 -1.05020 D13 1.43696 -0.00002 0.00000 -0.00053 -0.00053 1.43643 D14 -1.43433 -0.00001 0.00000 0.00024 0.00024 -1.43409 D15 0.65614 0.00000 0.00000 0.00019 0.00019 0.65634 D16 -3.14007 -0.00001 0.00000 -0.00015 -0.00015 -3.14022 D17 1.05113 0.00000 0.00000 0.00003 0.00003 1.05116 D18 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D19 -0.65460 0.00000 0.00000 -0.00036 -0.00036 -0.65496 D20 0.76349 0.00000 0.00000 0.00008 0.00008 0.76356 D21 -2.02381 0.00000 0.00000 -0.00027 -0.00027 -2.02408 D22 -0.62563 0.00000 0.00000 0.00005 0.00005 -0.62558 D23 2.87026 0.00000 0.00000 -0.00030 -0.00030 2.86996 D24 3.10254 0.00000 0.00000 -0.00007 -0.00007 3.10248 D25 0.31525 0.00000 0.00000 -0.00042 -0.00042 0.31483 D26 0.62481 -0.00002 0.00000 -0.00036 -0.00036 0.62446 D27 -3.10293 0.00000 0.00000 -0.00005 -0.00005 -3.10299 D28 -2.87111 -0.00002 0.00000 0.00003 0.00003 -2.87108 D29 -0.31567 0.00001 0.00000 0.00033 0.00033 -0.31534 D30 0.76365 -0.00002 0.00000 -0.00011 -0.00011 0.76354 D31 -2.02379 0.00000 0.00000 0.00015 0.00015 -2.02364 D32 -3.14057 -0.00003 0.00000 -0.00026 -0.00026 -3.14083 D33 1.05140 -0.00002 0.00000 -0.00042 -0.00042 1.05097 D34 -1.43414 -0.00003 0.00000 -0.00059 -0.00059 -1.43473 D35 1.43664 -0.00001 0.00000 -0.00062 -0.00062 1.43601 D36 -0.65458 0.00000 0.00000 -0.00078 -0.00078 -0.65537 D37 -3.14012 -0.00001 0.00000 -0.00095 -0.00095 -3.14108 D38 -1.05014 -0.00001 0.00000 -0.00007 -0.00007 -1.05020 D39 -3.14135 0.00000 0.00000 -0.00023 -0.00023 -3.14158 D40 0.65629 -0.00001 0.00000 -0.00040 -0.00040 0.65590 D41 -0.76267 -0.00001 0.00000 -0.00018 -0.00018 -0.76285 D42 2.02460 -0.00001 0.00000 0.00020 0.00020 2.02480 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000749 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-9.394287D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,7) 1.076 1.0869 1.0997 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3894 1.5042 1.3335 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0759 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 3.1467 1.5481 6.0197 -DE/DX = 0.0 ! ! R7 R(3,13) 1.076 1.0997 1.0869 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3892 1.5042 1.3335 -DE/DX = 0.0001 ! ! R10 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R11 R(4,16) 1.076 1.0997 1.0869 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3892 1.3335 1.5042 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0758 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R15 R(6,11) 1.076 1.0869 1.0997 -DE/DX = 0.0 ! ! R16 R(1,6) 3.1466 6.0197 1.5481 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.004 121.8755 109.7884 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8677 121.6488 109.7309 -DE/DX = 0.0 ! ! A3 A(7,1,12) 113.8155 116.4751 106.6595 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4994 125.2849 125.2858 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.1906 118.9868 115.7222 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.1993 115.7237 118.9876 -DE/DX = 0.0 ! ! A7 A(2,3,4) 57.7474 112.6711 28.1497 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.02 109.7865 121.8754 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8747 109.7342 121.6489 -DE/DX = 0.0 ! ! A10 A(4,3,13) 140.6698 108.1902 145.4633 -DE/DX = 0.0 ! ! A11 A(4,3,14) 97.0262 109.6111 96.0023 -DE/DX = 0.0 ! ! A12 A(13,3,14) 113.8159 106.6582 116.475 -DE/DX = 0.0 ! ! A13 A(3,4,5) 57.7378 112.6702 28.1446 -DE/DX = 0.0 ! ! A14 A(3,4,15) 97.1203 109.6109 96.0074 -DE/DX = 0.0 ! ! A15 A(3,4,16) 140.5962 108.1916 145.4581 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8723 109.7309 121.6488 -DE/DX = 0.0 ! ! A17 A(5,4,16) 118.991 109.7884 121.8755 -DE/DX = 0.0 ! ! A18 A(15,4,16) 113.8222 106.6595 116.4751 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.4934 125.2858 125.2849 -DE/DX = 0.0 ! ! A20 A(4,5,9) 118.1926 115.7222 118.9868 -DE/DX = 0.0 ! ! A21 A(6,5,9) 118.2004 118.9876 115.7237 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8671 121.6489 109.7342 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.0208 121.8754 109.7865 -DE/DX = 0.0 ! ! A24 A(10,6,11) 113.8127 116.475 106.6582 -DE/DX = 0.0 ! ! A25 A(2,1,6) 57.7341 28.1446 112.6702 -DE/DX = 0.0 ! ! A26 A(6,1,7) 140.6033 145.4581 108.1916 -DE/DX = 0.0 ! ! A27 A(6,1,12) 97.1164 96.0074 109.6109 -DE/DX = 0.0 ! ! A28 A(1,6,5) 57.7559 28.1497 112.6711 -DE/DX = 0.0 ! ! A29 A(1,6,10) 97.0396 96.0023 109.6111 -DE/DX = 0.0 ! ! A30 A(1,6,11) 140.6602 145.4633 108.1902 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 177.7755 179.5779 -120.7414 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 18.0667 0.3863 60.0397 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -35.8323 -0.7202 -3.823 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 164.459 -179.9118 176.958 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -43.7055 -118.6057 -26.2088 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -177.8031 120.7428 -179.5844 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 35.7616 3.8251 0.7161 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 116.0015 60.6094 152.9868 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -18.0961 -60.0421 -0.3888 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -164.5313 -176.9598 179.9117 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -179.9367 -179.9919 -179.9968 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) -60.1614 -57.497 -22.8043 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) 82.3318 58.4434 137.8375 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) -82.1811 -58.4301 -137.8325 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) 37.5942 64.0649 19.36 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -179.9126 -179.9947 -179.9982 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 60.2254 57.5081 22.8087 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -179.9992 -179.9969 -179.9988 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) -37.506 -64.0566 -19.357 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 43.7445 118.6046 26.2069 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -115.9556 -60.6144 -152.9847 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -35.846 -3.823 -0.7202 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 164.4538 176.958 -179.9118 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 177.7627 -120.7414 179.5779 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 18.0625 60.0397 0.3863 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 35.7991 0.7161 3.8251 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -177.785 -179.5844 120.7428 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -164.5024 179.9117 -176.9598 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -18.0865 -0.3888 -60.0421 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 43.754 26.2069 118.6046 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -115.9548 -152.9847 -60.6144 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -179.9414 -179.9968 -179.9919 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) 60.2406 22.8087 57.5081 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) -82.1702 -137.8325 -58.4301 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) 82.3132 137.8375 58.4434 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) -37.5049 -19.357 -64.0566 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) -179.9157 -179.9982 -179.9947 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) -60.1683 -22.8043 -57.497 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) -179.9863 -179.9988 -179.9969 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) 37.6028 19.36 64.0649 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -43.6978 -26.2088 -118.6057 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 116.0008 152.9868 60.6094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576073 -0.655628 1.244113 2 6 0 0.419271 0.404949 2.127657 3 6 0 1.513058 0.920054 2.812198 4 6 0 1.035644 -2.173998 2.495044 5 6 0 2.128573 -1.658728 3.180580 6 6 0 1.970505 -0.598478 4.064238 7 1 0 -0.292688 -1.059272 0.754111 8 1 0 -0.563406 0.597871 2.520827 9 1 0 3.111578 -1.851146 2.788026 10 1 0 1.073886 -0.543605 4.653360 11 1 0 2.838427 -0.194474 4.555388 12 1 0 1.471883 -0.710771 0.653804 13 1 0 1.358964 1.717986 3.517395 14 1 0 2.464979 0.957707 2.315728 15 1 0 0.083679 -2.213386 2.991201 16 1 0 1.191248 -2.971228 1.789375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389266 0.000000 3 C 2.412386 1.389352 0.000000 4 C 2.020268 2.676911 3.146692 0.000000 5 C 2.677008 2.879083 2.676692 1.389229 0.000000 6 C 3.146556 2.676479 2.020595 2.412177 1.389232 7 H 1.076000 2.130131 3.378487 2.457220 3.479886 8 H 2.121243 1.075851 2.121415 3.200139 3.574110 9 H 3.200268 3.574153 3.199281 2.121219 1.075836 10 H 3.447221 2.776230 2.392708 2.705175 2.127191 11 H 4.036763 3.479296 2.457130 3.378396 2.130265 12 H 1.074234 2.127220 2.705540 2.391965 2.777491 13 H 3.378576 2.130366 1.075985 4.036988 3.479646 14 H 2.705398 2.127401 1.074269 3.447133 2.776125 15 H 2.391941 2.777410 3.448712 1.074226 2.127229 16 H 2.457184 3.479792 4.036311 1.075991 2.129950 6 7 8 9 10 6 C 0.000000 7 H 4.036250 0.000000 8 H 3.199074 2.437355 0.000000 9 H 2.121307 4.043872 4.424318 0.000000 10 H 1.074244 4.163842 2.920855 3.056358 0.000000 11 H 1.075981 5.000147 4.042242 2.437775 1.801415 12 H 3.448520 1.801451 3.056259 2.923004 4.022784 13 H 2.457443 4.251688 2.437890 4.042566 2.546857 14 H 2.392385 3.756539 3.056577 2.920755 3.107025 15 H 2.705448 2.545231 2.922865 3.056251 2.555670 16 H 3.378193 2.632377 4.043798 2.437120 3.756266 11 12 13 14 15 11 H 0.000000 12 H 4.166097 0.000000 13 H 2.631301 3.756562 0.000000 14 H 2.546186 2.555788 1.801470 0.000000 15 H 3.756504 3.106185 4.166403 4.022771 0.000000 16 H 4.251399 2.545180 5.000291 4.163649 1.801505 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976546 1.206695 -0.256195 2 6 0 1.412467 0.000477 0.277726 3 6 0 0.977576 -1.205691 -0.257372 4 6 0 -0.977670 1.205731 0.256172 5 6 0 -1.412538 -0.000859 -0.277671 6 6 0 -0.976354 -1.206446 0.257371 7 1 0 1.299931 2.126196 0.199563 8 1 0 1.804464 0.000257 1.279621 9 1 0 -1.804603 -0.001496 -1.279523 10 1 0 -0.821835 -1.277423 1.318072 11 1 0 -1.299653 -2.126603 -0.197077 12 1 0 0.822763 1.278935 -1.316908 13 1 0 1.301966 -2.125491 0.197031 14 1 0 0.822713 -1.276853 -1.318035 15 1 0 -0.823937 1.278246 1.316865 16 1 0 -1.301976 2.124794 -0.199794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908949 4.0336223 2.4716903 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16991 -11.16970 -11.15037 Alpha occ. eigenvalues -- -11.15032 -1.10054 -1.03225 -0.95521 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63082 -0.60682 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50794 -0.50754 -0.50297 Alpha occ. eigenvalues -- -0.47901 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14413 0.20679 0.28003 0.28801 0.30973 Alpha virt. eigenvalues -- 0.32783 0.33094 0.34111 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41865 0.53028 0.53983 Alpha virt. eigenvalues -- 0.57310 0.57354 0.88002 0.88843 0.89367 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98265 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09166 1.12135 1.14696 1.20024 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29577 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38375 1.40628 1.41954 1.43381 Alpha virt. eigenvalues -- 1.45973 1.48862 1.61264 1.62732 1.67684 Alpha virt. eigenvalues -- 1.77721 1.95843 2.00055 2.28234 2.30816 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373186 0.438373 -0.112840 0.093358 -0.055794 -0.018448 2 C 0.438373 5.303761 0.438521 -0.055789 -0.052644 -0.055832 3 C -0.112840 0.438521 5.373041 -0.018440 -0.055820 0.093283 4 C 0.093358 -0.055789 -0.018440 5.373172 0.438382 -0.112909 5 C -0.055794 -0.052644 -0.055820 0.438382 5.303830 0.438500 6 C -0.018448 -0.055832 0.093283 -0.112909 0.438500 5.373118 7 H 0.387653 -0.044489 0.003385 -0.010546 0.001084 0.000187 8 H -0.042377 0.407678 -0.042351 0.000221 0.000010 0.000212 9 H 0.000219 0.000009 0.000213 -0.042377 0.407697 -0.042360 10 H 0.000461 -0.006400 -0.020981 0.000553 -0.049751 0.397093 11 H 0.000187 0.001083 -0.010549 0.003386 -0.044460 0.387634 12 H 0.397090 -0.049740 0.000551 -0.021018 -0.006381 0.000460 13 H 0.003383 -0.044454 0.387631 0.000187 0.001082 -0.010532 14 H 0.000558 -0.049727 0.397079 0.000462 -0.006395 -0.020997 15 H -0.021027 -0.006387 0.000460 0.397094 -0.049733 0.000554 16 H -0.010550 0.001084 0.000187 0.387656 -0.044512 0.003389 7 8 9 10 11 12 1 C 0.387653 -0.042377 0.000219 0.000461 0.000187 0.397090 2 C -0.044489 0.407678 0.000009 -0.006400 0.001083 -0.049740 3 C 0.003385 -0.042351 0.000213 -0.020981 -0.010549 0.000551 4 C -0.010546 0.000221 -0.042377 0.000553 0.003386 -0.021018 5 C 0.001084 0.000010 0.407697 -0.049751 -0.044460 -0.006381 6 C 0.000187 0.000212 -0.042360 0.397093 0.387634 0.000460 7 H 0.471786 -0.002380 -0.000016 -0.000011 0.000000 -0.024081 8 H -0.002380 0.468697 0.000004 0.000399 -0.000016 0.002274 9 H -0.000016 0.000004 0.468705 0.002274 -0.002376 0.000396 10 H -0.000011 0.000399 0.002274 0.474416 -0.024083 -0.000005 11 H 0.000000 -0.000016 -0.002376 -0.024083 0.471735 -0.000011 12 H -0.024081 0.002274 0.000396 -0.000005 -0.000011 0.474405 13 H -0.000062 -0.002373 -0.000016 -0.000559 -0.000292 -0.000042 14 H -0.000042 0.002273 0.000399 0.000958 -0.000561 0.001855 15 H -0.000565 0.000396 0.002274 0.001856 -0.000042 0.000959 16 H -0.000292 -0.000016 -0.002382 -0.000042 -0.000062 -0.000565 13 14 15 16 1 C 0.003383 0.000558 -0.021027 -0.010550 2 C -0.044454 -0.049727 -0.006387 0.001084 3 C 0.387631 0.397079 0.000460 0.000187 4 C 0.000187 0.000462 0.397094 0.387656 5 C 0.001082 -0.006395 -0.049733 -0.044512 6 C -0.010532 -0.020997 0.000554 0.003389 7 H -0.000062 -0.000042 -0.000565 -0.000292 8 H -0.002373 0.002273 0.000396 -0.000016 9 H -0.000016 0.000399 0.002274 -0.002382 10 H -0.000559 0.000958 0.001856 -0.000042 11 H -0.000292 -0.000561 -0.000042 -0.000062 12 H -0.000042 0.001855 0.000959 -0.000565 13 H 0.471704 -0.024079 -0.000011 0.000000 14 H -0.024079 0.474390 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474395 -0.024072 16 H 0.000000 -0.000011 -0.024072 0.471808 Mulliken atomic charges: 1 1 C -0.433431 2 C -0.225047 3 C -0.433370 4 C -0.433392 5 C -0.225095 6 C -0.433350 7 H 0.218388 8 H 0.207350 9 H 0.207337 10 H 0.223821 11 H 0.218427 12 H 0.223851 13 H 0.218435 14 H 0.223843 15 H 0.223853 16 H 0.218380 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008807 2 C -0.017697 3 C 0.008909 4 C 0.008841 5 C -0.017758 6 C 0.008898 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): = 569.8824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0012 Z= 0.0000 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3724 YY= -35.6426 ZZ= -36.8770 XY= -0.0045 XZ= 2.0258 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4084 YY= 3.3214 ZZ= 2.0870 XY= -0.0045 XZ= 2.0258 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0122 ZZZ= 0.0006 XYY= 0.0023 XXY= -0.0023 XXZ= 0.0007 XZZ= -0.0009 YZZ= 0.0038 YYZ= -0.0011 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6371 YYYY= -308.2026 ZZZZ= -86.4986 XXXY= -0.0317 XXXZ= 13.2428 YYYX= -0.0100 YYYZ= 0.0061 ZZZX= 2.6550 ZZZY= 0.0021 XXYY= -111.4747 XXZZ= -73.4627 YYZZ= -68.8263 XXYZ= 0.0008 YYXZ= 4.0239 ZZXY= -0.0003 N-N= 2.317603989367D+02 E-N=-1.001861727672D+03 KE= 2.312267632998D+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,1,B4,2,A3,3,D2,0 C,5,B5,1,A4,2,D3,0 H,1,B6,2,A5,3,D4,0 H,2,B7,1,A6,6,D5,0 H,5,B8,6,A7,1,D6,0 H,6,B9,5,A8,1,D7,0 H,6,B10,5,A9,1,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,B14,5,A13,6,D12,0 H,4,B15,5,A14,6,D13,0 Variables: B1=1.38926613 B2=1.38935235 B3=2.02026765 B4=2.67700797 B5=1.3892323 B6=1.07600035 B7=1.07585124 B8=1.07583562 B9=1.07424411 B10=1.07598148 B11=1.07423446 B12=1.07598454 B13=1.07426884 B14=1.07422633 B15=1.07599107 A1=120.49939589 A2=101.86673575 A3=83.76904634 A4=96.20914238 A5=119.00403217 A6=118.19057961 A7=118.20043852 A8=118.86709808 A9=119.02081732 A10=118.86765238 A11=119.02001566 A12=118.87472251 A13=118.87227423 A14=118.99102019 D1=68.4382746 D2=43.72809659 D3=0.04983414 D4=177.77547997 D5=-115.95478185 D6=116.00079577 D7=79.49684493 D8=-134.08727064 D9=-35.83226263 D10=-177.80310935 D11=35.76164307 D12=-35.84604752 D13=177.76265077 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|12-Dec-2010|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.5760732006,- 0.6556282283,1.2441125268|C,0.4192710099,0.404948647,2.1276566104|C,1. 5130579518,0.9200541258,2.8121976352|C,1.0356444812,-2.1739978811,2.49 50438619|C,2.1285731915,-1.6587275424,3.1805802479|C,1.970504631,-0.59 84779059,4.0642382253|H,-0.2926882766,-1.0592724867,0.7541109244|H,-0. 5634059535,0.5978714754,2.5208266293|H,3.1115779823,-1.8511460374,2.78 80258187|H,1.0738860517,-0.5436054016,4.6533600708|H,2.8384265336,-0.1 944739487,4.5553884206|H,1.4718830501,-0.7107713691,0.6538044518|H,1.3 589638541,1.7179858885,3.5173945219|H,2.464979216,0.9577071305,2.31572 83939|H,0.0836787107,-2.2133858078,2.9912010697|H,1.1912477557,-2.9712 2786,1.7893748368||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6193223| RMSD=5.768e-009|RMSF=3.143e-005|Thermal=0.|Dipole=0.0001082,0.0004058, 0.0002485|PG=C01 [X(C6H10)]||@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 8 minutes 56.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 11:58:02 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: boat_opt.chk Charge = 0 Multiplicity = 1 C,0,0.5760732006,-0.6556282283,1.2441125268 C,0,0.4192710099,0.404948647,2.1276566104 C,0,1.5130579518,0.9200541258,2.8121976352 C,0,1.0356444812,-2.1739978811,2.4950438619 C,0,2.1285731915,-1.6587275424,3.1805802479 C,0,1.970504631,-0.5984779059,4.0642382253 H,0,-0.2926882766,-1.0592724867,0.7541109244 H,0,-0.5634059535,0.5978714754,2.5208266293 H,0,3.1115779823,-1.8511460374,2.7880258187 H,0,1.0738860517,-0.5436054016,4.6533600708 H,0,2.8384265336,-0.1944739487,4.5553884206 H,0,1.4718830501,-0.7107713691,0.6538044518 H,0,1.3589638541,1.7179858885,3.5173945219 H,0,2.464979216,0.9577071305,2.3157283939 H,0,0.0836787107,-2.2133858078,2.9912010697 H,0,1.1912477557,-2.97122786,1.7893748368 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3894 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(3,4) 3.1467 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3892 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! R16 R(1,6) 3.1466 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.004 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8677 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 113.8155 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4994 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.1906 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.1993 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 57.7474 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.02 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8747 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 140.6698 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 97.0262 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 113.8159 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 57.7378 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 97.1203 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 140.5962 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8723 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 118.991 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 113.8222 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.4934 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 118.1926 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 118.2004 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8671 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.0208 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 113.8127 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 57.7341 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 140.6033 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 97.1164 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 57.7559 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 97.0396 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 140.6602 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 177.7755 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 18.0667 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -35.8323 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 164.459 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -43.7055 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -177.8031 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 35.7616 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 116.0015 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -18.0961 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -164.5313 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -179.9367 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) -60.1614 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) 82.3318 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) -82.1811 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) 37.5942 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) -179.9126 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) 60.2254 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) -179.9992 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) -37.506 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 43.7445 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -115.9556 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -35.846 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 164.4538 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 177.7627 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 18.0625 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 35.7991 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -177.785 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -164.5024 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -18.0865 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 43.754 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -115.9548 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) -179.9414 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) 60.2406 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) -82.1702 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) 82.3132 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) -37.5049 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) -179.9157 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) -60.1683 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) -179.9863 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) 37.6028 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -43.6978 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 116.0008 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576073 -0.655628 1.244113 2 6 0 0.419271 0.404949 2.127657 3 6 0 1.513058 0.920054 2.812198 4 6 0 1.035644 -2.173998 2.495044 5 6 0 2.128573 -1.658728 3.180580 6 6 0 1.970505 -0.598478 4.064238 7 1 0 -0.292688 -1.059272 0.754111 8 1 0 -0.563406 0.597871 2.520827 9 1 0 3.111578 -1.851146 2.788026 10 1 0 1.073886 -0.543605 4.653360 11 1 0 2.838427 -0.194474 4.555388 12 1 0 1.471883 -0.710771 0.653804 13 1 0 1.358964 1.717986 3.517395 14 1 0 2.464979 0.957707 2.315728 15 1 0 0.083679 -2.213386 2.991201 16 1 0 1.191248 -2.971228 1.789375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389266 0.000000 3 C 2.412386 1.389352 0.000000 4 C 2.020268 2.676911 3.146692 0.000000 5 C 2.677008 2.879083 2.676692 1.389229 0.000000 6 C 3.146556 2.676479 2.020595 2.412177 1.389232 7 H 1.076000 2.130131 3.378487 2.457220 3.479886 8 H 2.121243 1.075851 2.121415 3.200139 3.574110 9 H 3.200268 3.574153 3.199281 2.121219 1.075836 10 H 3.447221 2.776230 2.392708 2.705175 2.127191 11 H 4.036763 3.479296 2.457130 3.378396 2.130265 12 H 1.074234 2.127220 2.705540 2.391965 2.777491 13 H 3.378576 2.130366 1.075985 4.036988 3.479646 14 H 2.705398 2.127401 1.074269 3.447133 2.776125 15 H 2.391941 2.777410 3.448712 1.074226 2.127229 16 H 2.457184 3.479792 4.036311 1.075991 2.129950 6 7 8 9 10 6 C 0.000000 7 H 4.036250 0.000000 8 H 3.199074 2.437355 0.000000 9 H 2.121307 4.043872 4.424318 0.000000 10 H 1.074244 4.163842 2.920855 3.056358 0.000000 11 H 1.075981 5.000147 4.042242 2.437775 1.801415 12 H 3.448520 1.801451 3.056259 2.923004 4.022784 13 H 2.457443 4.251688 2.437890 4.042566 2.546857 14 H 2.392385 3.756539 3.056577 2.920755 3.107025 15 H 2.705448 2.545231 2.922865 3.056251 2.555670 16 H 3.378193 2.632377 4.043798 2.437120 3.756266 11 12 13 14 15 11 H 0.000000 12 H 4.166097 0.000000 13 H 2.631301 3.756562 0.000000 14 H 2.546186 2.555788 1.801470 0.000000 15 H 3.756504 3.106185 4.166403 4.022771 0.000000 16 H 4.251399 2.545180 5.000291 4.163649 1.801505 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976546 1.206695 -0.256195 2 6 0 1.412467 0.000477 0.277726 3 6 0 0.977576 -1.205691 -0.257372 4 6 0 -0.977670 1.205731 0.256172 5 6 0 -1.412538 -0.000859 -0.277671 6 6 0 -0.976354 -1.206446 0.257371 7 1 0 1.299931 2.126196 0.199563 8 1 0 1.804464 0.000257 1.279621 9 1 0 -1.804603 -0.001496 -1.279523 10 1 0 -0.821835 -1.277423 1.318072 11 1 0 -1.299653 -2.126603 -0.197077 12 1 0 0.822763 1.278935 -1.316908 13 1 0 1.301966 -2.125491 0.197031 14 1 0 0.822713 -1.276853 -1.318035 15 1 0 -0.823937 1.278246 1.316865 16 1 0 -1.301976 2.124794 -0.199794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908949 4.0336223 2.4716903 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 231.7603989367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: boat_opt.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.619322320 A.U. after 1 cycles Convg = 0.1859D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 8.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 26 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.76D-15 Conv= 1.00D-12. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16991 -11.16970 -11.15037 Alpha occ. eigenvalues -- -11.15032 -1.10054 -1.03225 -0.95521 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63082 -0.60682 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50794 -0.50754 -0.50297 Alpha occ. eigenvalues -- -0.47901 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14413 0.20679 0.28003 0.28801 0.30973 Alpha virt. eigenvalues -- 0.32783 0.33094 0.34111 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41865 0.53028 0.53983 Alpha virt. eigenvalues -- 0.57310 0.57354 0.88002 0.88843 0.89367 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98265 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09166 1.12135 1.14696 1.20024 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29577 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38375 1.40628 1.41954 1.43381 Alpha virt. eigenvalues -- 1.45973 1.48862 1.61264 1.62732 1.67684 Alpha virt. eigenvalues -- 1.77721 1.95843 2.00055 2.28234 2.30816 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373186 0.438373 -0.112840 0.093358 -0.055794 -0.018448 2 C 0.438373 5.303761 0.438521 -0.055789 -0.052644 -0.055832 3 C -0.112840 0.438521 5.373041 -0.018440 -0.055820 0.093283 4 C 0.093358 -0.055789 -0.018440 5.373172 0.438382 -0.112909 5 C -0.055794 -0.052644 -0.055820 0.438382 5.303830 0.438500 6 C -0.018448 -0.055832 0.093283 -0.112909 0.438500 5.373117 7 H 0.387653 -0.044489 0.003385 -0.010546 0.001084 0.000187 8 H -0.042377 0.407678 -0.042351 0.000221 0.000010 0.000212 9 H 0.000219 0.000009 0.000213 -0.042377 0.407697 -0.042360 10 H 0.000461 -0.006400 -0.020981 0.000553 -0.049751 0.397093 11 H 0.000187 0.001083 -0.010549 0.003386 -0.044460 0.387634 12 H 0.397090 -0.049740 0.000551 -0.021018 -0.006381 0.000460 13 H 0.003383 -0.044454 0.387631 0.000187 0.001082 -0.010532 14 H 0.000558 -0.049727 0.397079 0.000462 -0.006395 -0.020997 15 H -0.021027 -0.006387 0.000460 0.397094 -0.049733 0.000554 16 H -0.010550 0.001084 0.000187 0.387656 -0.044512 0.003389 7 8 9 10 11 12 1 C 0.387653 -0.042377 0.000219 0.000461 0.000187 0.397090 2 C -0.044489 0.407678 0.000009 -0.006400 0.001083 -0.049740 3 C 0.003385 -0.042351 0.000213 -0.020981 -0.010549 0.000551 4 C -0.010546 0.000221 -0.042377 0.000553 0.003386 -0.021018 5 C 0.001084 0.000010 0.407697 -0.049751 -0.044460 -0.006381 6 C 0.000187 0.000212 -0.042360 0.397093 0.387634 0.000460 7 H 0.471786 -0.002380 -0.000016 -0.000011 0.000000 -0.024081 8 H -0.002380 0.468697 0.000004 0.000399 -0.000016 0.002274 9 H -0.000016 0.000004 0.468705 0.002274 -0.002376 0.000396 10 H -0.000011 0.000399 0.002274 0.474416 -0.024083 -0.000005 11 H 0.000000 -0.000016 -0.002376 -0.024083 0.471735 -0.000011 12 H -0.024081 0.002274 0.000396 -0.000005 -0.000011 0.474405 13 H -0.000062 -0.002373 -0.000016 -0.000559 -0.000292 -0.000042 14 H -0.000042 0.002273 0.000399 0.000958 -0.000561 0.001855 15 H -0.000565 0.000396 0.002274 0.001856 -0.000042 0.000959 16 H -0.000292 -0.000016 -0.002382 -0.000042 -0.000062 -0.000565 13 14 15 16 1 C 0.003383 0.000558 -0.021027 -0.010550 2 C -0.044454 -0.049727 -0.006387 0.001084 3 C 0.387631 0.397079 0.000460 0.000187 4 C 0.000187 0.000462 0.397094 0.387656 5 C 0.001082 -0.006395 -0.049733 -0.044512 6 C -0.010532 -0.020997 0.000554 0.003389 7 H -0.000062 -0.000042 -0.000565 -0.000292 8 H -0.002373 0.002273 0.000396 -0.000016 9 H -0.000016 0.000399 0.002274 -0.002382 10 H -0.000559 0.000958 0.001856 -0.000042 11 H -0.000292 -0.000561 -0.000042 -0.000062 12 H -0.000042 0.001855 0.000959 -0.000565 13 H 0.471704 -0.024079 -0.000011 0.000000 14 H -0.024079 0.474390 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474395 -0.024072 16 H 0.000000 -0.000011 -0.024072 0.471808 Mulliken atomic charges: 1 1 C -0.433431 2 C -0.225047 3 C -0.433370 4 C -0.433392 5 C -0.225095 6 C -0.433350 7 H 0.218388 8 H 0.207350 9 H 0.207337 10 H 0.223821 11 H 0.218427 12 H 0.223851 13 H 0.218435 14 H 0.223843 15 H 0.223853 16 H 0.218380 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008807 2 C -0.017697 3 C 0.008909 4 C 0.008841 5 C -0.017758 6 C 0.008898 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084088 2 C -0.212377 3 C 0.084142 4 C 0.084326 5 C -0.212547 6 C 0.084279 7 H 0.017995 8 H 0.027462 9 H 0.027460 10 H -0.009760 11 H 0.018058 12 H -0.009722 13 H 0.018093 14 H -0.009720 15 H -0.009726 16 H 0.017948 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092361 2 C -0.184915 3 C 0.092515 4 C 0.092549 5 C -0.185087 6 C 0.092577 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0012 Z= 0.0000 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3724 YY= -35.6426 ZZ= -36.8770 XY= -0.0045 XZ= 2.0258 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4084 YY= 3.3214 ZZ= 2.0870 XY= -0.0045 XZ= 2.0258 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0122 ZZZ= 0.0006 XYY= 0.0023 XXY= -0.0023 XXZ= 0.0007 XZZ= -0.0009 YZZ= 0.0038 YYZ= -0.0011 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6371 YYYY= -308.2026 ZZZZ= -86.4986 XXXY= -0.0317 XXXZ= 13.2428 YYYX= -0.0100 YYYZ= 0.0061 ZZZX= 2.6550 ZZZY= 0.0021 XXYY= -111.4747 XXZZ= -73.4627 YYZZ= -68.8263 XXYZ= 0.0008 YYXZ= 4.0239 ZZXY= -0.0003 N-N= 2.317603989367D+02 E-N=-1.001861727737D+03 KE= 2.312267633235D+02 Exact polarizability: 64.164 -0.005 70.938 5.804 0.004 49.762 Approx polarizability: 63.870 -0.004 69.188 7.401 0.004 45.875 Full mass-weighted force constant matrix: Low frequencies --- -817.9739 -2.6570 -1.8067 0.0004 0.0006 0.0009 Low frequencies --- 2.8410 209.5497 395.9751 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0451509 2.5581173 0.4526486 Diagonal vibrational hyperpolarizability: 0.0270148 0.0329864 0.0011499 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9739 209.5495 395.9751 Red. masses -- 9.8852 2.2189 6.7647 Frc consts -- 3.8969 0.0574 0.6249 IR Inten -- 5.8619 1.5752 0.0000 Raman Activ -- 0.0001 0.0000 16.9057 Depolar (P) -- 0.4317 0.2877 0.3840 Depolar (U) -- 0.6031 0.4468 0.5550 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 3 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 4 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 5 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 6 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 8 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 9 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.03 10 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 11 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 12 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 13 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 14 1 0.20 -0.04 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 15 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 16 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.1999 422.0415 497.0986 Red. masses -- 4.3752 1.9981 1.8038 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0010 6.3498 0.0000 Raman Activ -- 17.2145 0.0031 3.8821 Depolar (P) -- 0.7500 0.7485 0.5423 Depolar (U) -- 0.8571 0.8562 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.04 -0.05 -0.06 0.00 0.09 0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 6 -0.19 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 6 0.20 -0.17 -0.04 0.04 0.05 -0.06 0.00 0.09 -0.06 5 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 6 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.16 0.14 0.04 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 1 -0.01 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 9 1 -0.01 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 10 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.03 -0.28 12 1 0.26 0.22 -0.05 0.18 -0.24 -0.09 0.02 0.36 0.08 13 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 14 1 -0.25 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 15 1 0.26 -0.22 -0.05 0.18 0.24 -0.09 -0.02 0.36 -0.08 16 1 0.16 -0.14 0.04 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 7 8 9 A A A Frequencies -- 528.1157 574.8180 876.1733 Red. masses -- 1.5774 2.6374 1.6026 Frc consts -- 0.2592 0.5134 0.7249 IR Inten -- 1.2929 0.0000 171.4504 Raman Activ -- 0.0000 36.2139 0.0193 Depolar (P) -- 0.7360 0.7495 0.7215 Depolar (U) -- 0.8479 0.8568 0.8383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.14 0.00 -0.01 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 5 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 6 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.35 0.03 0.11 8 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.31 0.00 0.17 9 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.35 0.00 0.18 10 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.15 0.03 -0.03 11 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.38 0.03 0.12 12 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.13 0.03 -0.03 13 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.35 -0.03 0.11 14 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.13 -0.03 -0.03 15 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.15 -0.04 -0.03 16 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.38 -0.03 0.12 10 11 12 A A A Frequencies -- 876.6203 905.2170 909.6329 Red. masses -- 1.3915 1.1815 1.1447 Frc consts -- 0.6300 0.5704 0.5581 IR Inten -- 0.3413 30.2366 0.0024 Raman Activ -- 9.7307 0.0003 0.7412 Depolar (P) -- 0.7222 0.5999 0.7500 Depolar (U) -- 0.8387 0.7499 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 2 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 4 6 0.00 -0.03 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 5 6 -0.10 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 6 6 0.00 0.03 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 -0.32 -0.02 0.16 0.42 -0.02 -0.17 -0.20 -0.11 0.25 8 1 -0.43 0.00 0.17 0.00 -0.11 0.00 0.00 0.06 0.00 9 1 0.40 0.00 -0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 10 1 -0.13 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 11 1 0.29 0.02 -0.15 0.42 -0.02 -0.16 0.21 0.11 -0.26 12 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 1 -0.32 0.02 0.16 -0.42 -0.02 0.17 0.20 -0.11 -0.25 14 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.19 0.07 15 1 -0.13 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 16 1 0.29 -0.02 -0.15 -0.42 -0.02 0.16 -0.21 0.11 0.26 13 14 15 A A A Frequencies -- 1019.1530 1087.1511 1097.0901 Red. masses -- 1.2973 1.9466 1.2730 Frc consts -- 0.7939 1.3555 0.9027 IR Inten -- 3.4749 0.0003 38.3968 Raman Activ -- 0.0001 36.4164 0.0004 Depolar (P) -- 0.2327 0.1283 0.1830 Depolar (U) -- 0.3776 0.2274 0.3094 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 -0.03 0.12 0.02 0.01 0.06 0.02 2 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 3 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 4 6 0.00 0.01 -0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 5 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 6 6 0.00 0.01 0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 7 1 0.01 0.15 -0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 8 1 0.00 -0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 9 1 0.00 -0.20 0.00 0.33 0.00 -0.18 -0.42 0.00 0.16 10 1 -0.24 -0.29 0.10 -0.03 0.09 0.01 -0.24 -0.08 0.05 11 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 12 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 13 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 0.11 -0.14 -0.20 14 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 -0.24 0.08 0.05 15 1 0.24 -0.29 -0.10 -0.03 -0.09 0.01 -0.25 0.08 0.05 16 1 -0.01 0.15 0.22 -0.14 0.22 0.28 0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4220 1135.3439 1137.3187 Red. masses -- 1.0524 1.7033 1.0262 Frc consts -- 0.7604 1.2936 0.7820 IR Inten -- 0.0008 4.2816 2.7773 Raman Activ -- 3.5624 0.0002 0.0001 Depolar (P) -- 0.7500 0.6765 0.7305 Depolar (U) -- 0.8571 0.8070 0.8443 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 4 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 7 1 -0.26 0.16 -0.10 0.32 -0.27 0.10 -0.23 0.12 -0.05 8 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 9 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 10 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 11 1 0.26 -0.16 0.10 0.31 -0.26 0.10 -0.24 0.12 -0.06 12 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 13 1 0.26 0.16 0.10 0.31 0.26 0.09 0.24 0.12 0.06 14 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 15 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 16 1 -0.25 -0.16 -0.10 0.31 0.26 0.10 0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.9227 1221.9828 1247.3664 Red. masses -- 1.2575 1.1709 1.2330 Frc consts -- 1.0054 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9860 12.6275 7.7104 Depolar (P) -- 0.6645 0.0864 0.7500 Depolar (U) -- 0.7984 0.1591 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 2 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 5 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 8 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 9 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 10 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 11 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 0.34 -0.06 -0.09 12 1 -0.16 0.00 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 13 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 14 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 15 1 0.16 0.00 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.07 0.09 22 23 24 A A A Frequencies -- 1267.1703 1367.7959 1391.5709 Red. masses -- 1.3422 1.4594 1.8720 Frc consts -- 1.2698 1.6087 2.1359 IR Inten -- 6.1937 2.9395 0.0000 Raman Activ -- 0.0001 0.0002 23.8944 Depolar (P) -- 0.7329 0.2762 0.2108 Depolar (U) -- 0.8459 0.4328 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 3 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 4 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 5 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 9 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 10 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 12 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 13 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 14 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 15 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 16 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 25 26 27 A A A Frequencies -- 1411.8226 1414.4363 1575.1948 Red. masses -- 1.3658 1.9615 1.4008 Frc consts -- 1.6040 2.3121 2.0479 IR Inten -- 0.0009 1.1704 4.9124 Raman Activ -- 26.0899 0.0196 0.0000 Depolar (P) -- 0.7500 0.7443 0.7290 Depolar (U) -- 0.8571 0.8534 0.8433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 2 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 6 0.03 0.05 0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 4 6 -0.03 -0.05 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 5 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 6 6 0.03 -0.05 0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 7 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.00 -0.62 0.00 0.03 -0.02 0.17 0.00 -0.50 0.00 9 1 0.00 0.62 0.00 0.03 0.02 0.17 0.00 -0.50 0.00 10 1 0.08 -0.21 0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 11 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 12 1 -0.07 0.19 -0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 13 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 14 1 0.08 0.20 0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 15 1 -0.07 -0.19 -0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 16 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9557 1677.7147 1679.4696 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8907 2.3748 2.0327 IR Inten -- 0.0000 0.2006 11.5347 Raman Activ -- 18.3246 0.0000 0.0028 Depolar (P) -- 0.7500 0.6408 0.7488 Depolar (U) -- 0.8571 0.7810 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.02 0.01 -0.06 0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 3 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 4 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 5 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 6 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 7 1 -0.07 0.19 -0.29 -0.01 -0.08 0.28 -0.07 0.15 -0.33 8 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 9 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 10 1 -0.08 -0.26 -0.01 -0.11 -0.33 -0.03 0.07 0.33 0.05 11 1 0.07 -0.19 0.29 -0.01 -0.08 0.28 -0.07 0.15 -0.32 12 1 0.08 0.26 0.02 -0.11 -0.33 -0.03 0.08 0.34 0.05 13 1 0.07 0.19 0.29 0.01 -0.08 -0.30 -0.07 -0.15 -0.32 14 1 -0.08 0.26 -0.01 0.11 -0.35 0.03 0.07 -0.33 0.05 15 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.07 -0.32 0.04 16 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.31 31 32 33 A A A Frequencies -- 1680.7100 1731.9759 3299.2207 Red. masses -- 1.2185 2.5162 1.0604 Frc consts -- 2.0280 4.4471 6.8006 IR Inten -- 0.0017 0.0000 18.9947 Raman Activ -- 18.7479 3.3270 0.1006 Depolar (P) -- 0.7470 0.7500 0.6778 Depolar (U) -- 0.8552 0.8571 0.8080 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 -0.01 -0.03 0.01 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 4 6 -0.01 -0.06 -0.03 -0.02 -0.12 -0.03 0.00 0.03 0.01 5 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 6 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.00 -0.03 0.01 7 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 0.11 0.34 0.17 8 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 9 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 10 1 -0.07 -0.33 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.24 11 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.10 0.30 0.16 12 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.27 13 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 0.11 -0.31 0.16 14 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 15 1 -0.07 0.33 -0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.27 16 1 0.06 0.15 0.33 0.03 0.02 0.22 0.11 -0.33 0.17 34 35 36 A A A Frequencies -- 3299.6934 3304.0286 3306.0525 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7926 6.8393 6.8074 IR Inten -- 0.0381 0.0031 42.1400 Raman Activ -- 48.5809 149.4152 0.0081 Depolar (P) -- 0.7500 0.2673 0.2527 Depolar (U) -- 0.8571 0.4219 0.4035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 2 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 4 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.10 -0.31 -0.16 0.10 0.29 0.15 0.11 0.31 0.16 8 1 0.00 0.00 -0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.14 0.00 0.36 0.00 0.00 0.00 10 1 -0.05 0.01 -0.33 0.04 -0.01 0.23 -0.06 0.02 -0.34 11 1 0.11 0.33 0.17 -0.10 -0.30 -0.15 0.11 0.31 0.16 12 1 0.05 -0.01 0.31 -0.04 0.01 -0.23 -0.05 0.02 -0.33 13 1 0.11 -0.34 0.18 0.10 -0.29 0.15 -0.11 0.31 -0.16 14 1 -0.06 -0.01 -0.34 -0.04 -0.01 -0.23 0.06 0.01 0.33 15 1 0.05 0.01 0.31 0.04 0.01 0.23 0.06 0.02 0.33 16 1 -0.10 0.31 -0.16 -0.10 0.30 -0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.9387 3319.5105 3372.4848 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0511 7.0355 7.4692 IR Inten -- 26.5148 0.0196 6.2621 Raman Activ -- 0.2363 319.4335 0.0116 Depolar (P) -- 0.1344 0.1419 0.5791 Depolar (U) -- 0.2369 0.2485 0.7334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 2 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 4 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 5 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 8 1 0.24 0.00 0.59 -0.20 0.00 -0.51 0.00 0.00 0.00 9 1 0.23 0.00 0.56 0.22 0.00 0.54 0.00 0.00 0.00 10 1 -0.04 0.01 -0.21 -0.04 0.02 -0.27 0.06 -0.03 0.36 11 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 12 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 0.06 -0.03 0.36 13 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.30 -0.14 14 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 -0.06 -0.03 -0.36 15 1 -0.03 -0.01 -0.21 -0.04 -0.02 -0.27 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1223 3378.4686 3382.9939 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4994 IR Inten -- 0.0056 0.0052 43.2863 Raman Activ -- 124.8819 93.2110 0.0286 Depolar (P) -- 0.6430 0.7500 0.7062 Depolar (U) -- 0.7827 0.8571 0.8278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 2 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 4 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 6 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.09 0.28 0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 8 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 9 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.07 0.00 -0.16 10 1 -0.06 0.03 -0.34 0.06 -0.03 0.39 -0.06 0.03 -0.36 11 1 -0.09 -0.28 -0.13 0.10 0.29 0.14 -0.09 -0.27 -0.13 12 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 13 1 0.10 -0.29 0.14 0.09 -0.28 0.13 -0.09 0.26 -0.13 14 1 0.06 0.03 0.36 0.06 0.03 0.37 -0.05 -0.03 -0.35 15 1 -0.06 -0.03 -0.35 -0.05 -0.03 -0.37 -0.06 -0.03 -0.37 16 1 -0.10 0.29 -0.14 -0.09 0.27 -0.13 -0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.11316 447.42445 730.16479 X 0.99990 -0.00029 0.01382 Y 0.00029 1.00000 0.00001 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19358 0.11862 Rotational constants (GHZ): 4.59089 4.03362 2.47169 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.3 (Joules/Mol) 95.77205 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.49 569.72 603.13 607.22 715.21 (Kelvin) 759.84 827.03 1260.62 1261.26 1302.40 1308.76 1466.33 1564.17 1578.47 1593.33 1633.50 1636.35 1676.06 1758.16 1794.68 1823.17 1967.95 2002.16 2031.30 2035.06 2266.35 2310.61 2413.85 2416.38 2418.16 2491.92 4746.84 4747.52 4753.75 4756.67 4772.33 4776.03 4852.25 4860.36 4860.86 4867.37 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813648D-57 -57.089564 -131.453578 Total V=0 0.129347D+14 13.111755 30.190932 Vib (Bot) 0.217002D-69 -69.663536 -160.406221 Vib (Bot) 1 0.947996D+00 -0.023194 -0.053405 Vib (Bot) 2 0.451442D+00 -0.345398 -0.795308 Vib (Bot) 3 0.419124D+00 -0.377658 -0.869589 Vib (Bot) 4 0.415398D+00 -0.381536 -0.878519 Vib (Bot) 5 0.331475D+00 -0.479549 -1.104202 Vib (Bot) 6 0.303361D+00 -0.518041 -1.192833 Vib (Bot) 7 0.266471D+00 -0.574350 -1.322491 Vib (V=0) 0.344971D+01 0.537782 1.238289 Vib (V=0) 1 0.157177D+01 0.196390 0.452204 Vib (V=0) 2 0.117365D+01 0.069537 0.160116 Vib (V=0) 3 0.115243D+01 0.061615 0.141873 Vib (V=0) 4 0.115004D+01 0.060714 0.139799 Vib (V=0) 5 0.109990D+01 0.041352 0.095216 Vib (V=0) 6 0.108483D+01 0.035362 0.081424 Vib (V=0) 7 0.106657D+01 0.027991 0.064452 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128285D+06 5.108175 11.762009 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044532 -0.000024366 -0.000028358 2 6 0.000071529 0.000080120 0.000036355 3 6 -0.000083936 -0.000063823 -0.000050874 4 6 -0.000055137 -0.000044860 -0.000028052 5 6 0.000032675 0.000042273 0.000029564 6 6 0.000030817 -0.000001591 0.000039930 7 1 0.000004930 -0.000008432 0.000009995 8 1 0.000012943 0.000008135 0.000016979 9 1 0.000010826 0.000017045 -0.000004163 10 1 -0.000005117 0.000025034 -0.000014323 11 1 0.000019562 -0.000009524 -0.000006959 12 1 0.000005840 -0.000001648 -0.000007246 13 1 -0.000020481 -0.000013109 0.000013345 14 1 -0.000027967 0.000003154 0.000002608 15 1 -0.000012022 -0.000005591 0.000002864 16 1 -0.000028995 -0.000002819 -0.000011664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083936 RMS 0.000031427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143248 RMS 0.000023304 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.27712 0.00750 0.00888 0.01579 0.01603 Eigenvalues --- 0.01703 0.02539 0.02690 0.02834 0.02950 Eigenvalues --- 0.03103 0.03643 0.03928 0.04883 0.05161 Eigenvalues --- 0.05728 0.07221 0.07924 0.08186 0.08290 Eigenvalues --- 0.08513 0.08844 0.09574 0.14240 0.14940 Eigenvalues --- 0.15548 0.16614 0.29218 0.38967 0.39053 Eigenvalues --- 0.39058 0.39123 0.39258 0.39441 0.39646 Eigenvalues --- 0.39760 0.39761 0.39919 0.46499 0.47692 Eigenvalues --- 0.53282 0.598321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.24269 0.00570 0.00576 -0.24273 -0.00001 R6 R7 R8 R9 R10 1 0.00019 -0.00570 -0.00574 0.24264 0.00577 R11 R12 R13 R14 R15 1 0.00570 -0.24268 -0.00001 -0.00574 -0.00571 R16 A1 A2 A3 A4 1 -0.00002 -0.15534 0.00979 0.01820 -0.00023 A5 A6 A7 A8 A9 1 -0.04460 0.04485 -0.25430 0.15552 -0.01019 A10 A11 A12 A13 A14 1 0.05540 -0.02505 -0.01830 0.25439 0.02528 A15 A16 A17 A18 A19 1 -0.05548 0.00979 -0.15534 0.01819 -0.00024 A20 A21 A22 A23 A24 1 -0.04460 0.04485 -0.01010 0.15549 -0.01825 A25 A26 A27 A28 A29 1 0.25439 -0.05553 0.02529 -0.25430 -0.02507 A30 D1 D2 D3 D4 1 0.05536 0.15351 0.14455 -0.07357 -0.08253 D5 D6 D7 D8 D9 1 0.12546 0.15335 -0.07357 0.11669 0.14458 D10 D11 D12 D13 D14 1 -0.08234 0.05680 -0.00327 -0.00462 -0.00458 D15 D16 D17 D18 D19 1 -0.06465 -0.06600 -0.00330 -0.06337 -0.06472 D20 D21 D22 D23 D24 1 0.12568 0.11674 -0.07361 -0.08254 0.15349 D25 D26 D27 D28 D29 1 0.14456 -0.07355 0.15338 -0.08236 0.14457 D30 D31 D32 D33 D34 1 0.12571 0.11675 0.05681 -0.00324 -0.00452 D35 D36 D37 D38 D39 1 -0.00464 -0.06469 -0.06596 -0.00329 -0.06334 D40 D41 D42 1 -0.06462 0.12542 0.11661 Angle between quadratic step and forces= 73.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076907 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62533 0.00004 0.00000 0.00000 0.00000 2.62534 R2 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R3 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R4 2.62550 -0.00014 0.00000 -0.00016 -0.00016 2.62534 R5 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R6 5.94639 -0.00001 0.00000 -0.00005 -0.00005 5.94634 R7 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R8 2.03007 -0.00003 0.00000 -0.00005 -0.00005 2.03002 R9 2.62526 0.00012 0.00000 0.00007 0.00007 2.62534 R10 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R11 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R12 2.62527 0.00001 0.00000 0.00007 0.00007 2.62534 R13 2.03303 0.00001 0.00000 0.00003 0.00003 2.03306 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R16 5.94613 0.00000 0.00000 0.00021 0.00021 5.94634 A1 2.07701 -0.00001 0.00000 0.00006 0.00006 2.07707 A2 2.07463 0.00002 0.00000 0.00011 0.00011 2.07474 A3 1.98646 0.00000 0.00000 0.00006 0.00006 1.98651 A4 2.10311 0.00000 0.00000 0.00003 0.00003 2.10314 A5 2.06281 0.00002 0.00000 0.00001 0.00001 2.06283 A6 2.06297 -0.00002 0.00000 -0.00014 -0.00014 2.06283 A7 1.00788 0.00000 0.00000 -0.00010 -0.00010 1.00778 A8 2.07729 0.00000 0.00000 -0.00022 -0.00022 2.07707 A9 2.07476 -0.00001 0.00000 -0.00001 -0.00001 2.07474 A10 2.45515 -0.00001 0.00000 -0.00082 -0.00082 2.45433 A11 1.69343 0.00000 0.00000 0.00094 0.00094 1.69437 A12 1.98646 0.00001 0.00000 0.00005 0.00005 1.98651 A13 1.00771 -0.00001 0.00000 0.00007 0.00007 1.00778 A14 1.69507 0.00000 0.00000 -0.00070 -0.00070 1.69437 A15 2.45387 0.00000 0.00000 0.00046 0.00046 2.45433 A16 2.07471 0.00001 0.00000 0.00003 0.00003 2.07474 A17 2.07679 0.00001 0.00000 0.00029 0.00029 2.07707 A18 1.98657 -0.00001 0.00000 -0.00006 -0.00006 1.98651 A19 2.10301 0.00003 0.00000 0.00014 0.00014 2.10314 A20 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A21 2.06299 -0.00003 0.00000 -0.00016 -0.00016 2.06283 A22 2.07462 0.00000 0.00000 0.00012 0.00012 2.07474 A23 2.07731 0.00002 0.00000 -0.00023 -0.00023 2.07707 A24 1.98641 0.00000 0.00000 0.00011 0.00011 1.98651 A25 1.00765 0.00000 0.00000 0.00013 0.00013 1.00778 A26 2.45399 0.00000 0.00000 0.00034 0.00034 2.45433 A27 1.69500 0.00000 0.00000 -0.00063 -0.00063 1.69437 A28 1.00803 -0.00003 0.00000 -0.00025 -0.00025 1.00778 A29 1.69366 0.00001 0.00000 0.00071 0.00071 1.69437 A30 2.45498 -0.00001 0.00000 -0.00065 -0.00065 2.45433 D1 3.10277 -0.00002 0.00000 -0.00008 -0.00008 3.10268 D2 0.31532 0.00000 0.00000 0.00024 0.00024 0.31556 D3 -0.62539 -0.00001 0.00000 0.00036 0.00036 -0.62503 D4 2.87035 0.00001 0.00000 0.00068 0.00068 2.87103 D5 -0.76280 0.00000 0.00000 -0.00035 -0.00035 -0.76316 D6 -3.10325 0.00002 0.00000 0.00057 0.00057 -3.10268 D7 0.62416 0.00001 0.00000 0.00087 0.00087 0.62503 D8 2.02461 -0.00001 0.00000 -0.00065 -0.00065 2.02396 D9 -0.31584 0.00001 0.00000 0.00027 0.00027 -0.31556 D10 -2.87161 0.00000 0.00000 0.00058 0.00058 -2.87103 D11 -3.14049 -0.00002 0.00000 -0.00110 -0.00110 -3.14159 D12 -1.05001 -0.00001 0.00000 -0.00062 -0.00062 -1.05064 D13 1.43696 -0.00002 0.00000 -0.00144 -0.00144 1.43552 D14 -1.43433 -0.00001 0.00000 -0.00119 -0.00119 -1.43552 D15 0.65614 0.00000 0.00000 -0.00071 -0.00071 0.65543 D16 -3.14007 -0.00001 0.00000 -0.00153 -0.00153 -3.14159 D17 1.05113 0.00000 0.00000 -0.00049 -0.00049 1.05064 D18 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D19 -0.65460 0.00000 0.00000 -0.00083 -0.00083 -0.65543 D20 0.76349 0.00000 0.00000 -0.00033 -0.00033 0.76316 D21 -2.02381 0.00000 0.00000 -0.00015 -0.00015 -2.02396 D22 -0.62563 0.00000 0.00000 0.00060 0.00060 -0.62503 D23 2.87026 0.00000 0.00000 0.00077 0.00077 2.87103 D24 3.10254 0.00000 0.00000 0.00014 0.00014 3.10268 D25 0.31525 0.00000 0.00000 0.00031 0.00031 0.31556 D26 0.62481 -0.00002 0.00000 0.00022 0.00022 0.62503 D27 -3.10293 0.00000 0.00000 0.00025 0.00025 -3.10268 D28 -2.87111 -0.00002 0.00000 0.00007 0.00007 -2.87103 D29 -0.31567 0.00001 0.00000 0.00010 0.00010 -0.31556 D30 0.76365 -0.00002 0.00000 -0.00049 -0.00049 0.76316 D31 -2.02379 0.00000 0.00000 -0.00017 -0.00017 -2.02396 D32 -3.14057 -0.00003 0.00000 -0.00102 -0.00102 3.14159 D33 1.05140 -0.00002 0.00000 -0.00076 -0.00076 1.05064 D34 -1.43414 -0.00003 0.00000 -0.00138 -0.00138 -1.43552 D35 1.43664 -0.00001 0.00000 -0.00111 -0.00111 1.43552 D36 -0.65458 0.00000 0.00000 -0.00085 -0.00085 -0.65543 D37 -3.14012 -0.00001 0.00000 -0.00147 -0.00147 3.14159 D38 -1.05014 -0.00001 0.00000 -0.00050 -0.00050 -1.05064 D39 -3.14135 0.00000 0.00000 -0.00024 -0.00024 3.14159 D40 0.65629 -0.00001 0.00000 -0.00086 -0.00086 0.65543 D41 -0.76267 -0.00001 0.00000 -0.00049 -0.00049 -0.76316 D42 2.02460 -0.00001 0.00000 -0.00064 -0.00064 2.02396 Item Value Threshold Converged? 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